17-Dec-2010 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 111 111 C1[X(C12H23BrP2Pd)] C1[X(C12H23BrP2Pd)] 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 0 1 AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /opt/G09/g09/l1.exe /scratch/Gau-4343.inp -scrdir=/scratch/ nproc=8 mem=19000MB #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=thf) opt=(ts,noeigentest, 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=20,74=-5/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=2,72=20,74=-5,82=7/1,2,3 4/5=5,16=3/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 31 106 31 79 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 105.9032000 30.9737634 78.9183361 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 3 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /opt/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 5 5 5 9 9 9 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 31 31 32 32 34 34 36 2 17 21 25 3 4 29 5 9 13 29 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 30 31 32 33 34 35 36 37 36 38 39 2.4208 1.8548 1.8555 1.8559 2.3896 2.763 2.1408 1.8572 1.8547 1.8559 2.1694 1.0962 1.0936 1.094 1.0933 1.0961 1.0941 1.0964 1.0938 1.0941 1.094 1.0961 1.0936 1.0939 1.0961 1.0939 1.0962 1.0938 1.0939 1.4112 1.4125 1.4057 1.0842 1.3905 1.0846 1.3941 1.087 1.4087 1.0871 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 17 17 21 1 1 1 3 3 2 2 2 5 5 9 3 3 3 6 6 7 3 3 3 10 10 11 3 3 3 14 14 15 1 1 1 18 18 19 1 1 1 22 22 23 1 1 1 26 26 27 2 2 4 4 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 17 21 25 21 25 25 3 4 29 4 29 5 9 13 9 13 13 6 7 8 7 8 8 10 11 12 11 12 12 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 117.5741 116.9888 116.7565 100.9647 100.6531 100.9908 116.934 112.3032 139.3887 118.359 102.2731 119.1915 116.7265 115.9794 101.13 100.204 100.5129 111.3222 109.994 109.3067 108.9343 109.1083 108.1112 109.5966 111.4417 109.2878 109.2717 108.1047 109.0729 111.4387 109.5739 109.455 109.0167 109.0308 108.2649 109.4575 111.3692 109.5605 109.0838 108.1828 109.1259 109.6034 111.2997 109.5933 109.0857 108.1397 109.0576 111.3667 109.5539 109.5405 109.1128 109.1075 108.0954 96.3082 124.9224 112.4463 115.7999 120.1232 119.1053 120.4377 120.4293 119.1527 120.1641 120.6416 120.5822 119.0637 120.295 120.9387 119.1091 119.952 119.5118 120.371 120.0798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 17 21 21 21 25 25 25 2 2 2 21 21 21 25 25 25 2 2 2 17 17 17 25 25 25 2 2 2 17 17 17 21 21 21 1 1 1 4 4 4 29 29 29 1 1 3 3 2 2 2 9 9 9 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 5 5 5 9 9 9 2 2 4 4 31 31 2 2 4 4 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 3 3 3 3 3 3 3 3 3 29 29 29 29 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 4 29 3 4 29 3 4 29 18 19 20 18 19 20 18 19 20 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 5 9 13 5 9 13 5 9 13 30 31 30 31 6 7 8 6 7 8 6 7 8 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 32 33 32 33 32 33 34 35 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 33.8459 -107.8081 -162.6485 -86.6018 131.7442 76.9037 153.6376 11.9837 -42.8568 58.088 178.7908 -60.3851 -173.4011 -52.6984 68.1258 -69.8658 50.837 171.6611 59.6748 -179.5678 -58.8524 -69.2128 51.5446 172.26 -172.4772 -51.7199 68.9956 -178.9818 -58.1801 60.2321 -50.4952 70.3066 -171.2813 53.0191 173.8208 -67.767 -126.4524 111.6177 -6.586 12.8343 -109.0957 132.7006 64.4499 -57.48 -175.6838 -33.4952 -167.3626 131.4914 -2.376 179.8919 -59.265 59.2885 -50.6919 70.1512 -171.2953 52.2731 173.1162 -68.3303 58.5919 179.6704 -59.7067 -72.3733 48.7052 169.3282 -175.0906 -54.0121 66.6108 178.3158 -60.943 57.6364 -51.9679 68.7733 -172.6473 51.4993 172.2405 -69.1801 -127.7161 54.1913 150.8128 -27.2799 9.1723 -168.9203 115.9829 -61.6888 -148.5009 33.8273 -8.0755 174.2528 -4.9111 177.8747 173.1817 -4.0324 2.6919 -177.1321 -179.6477 0.5283 -0.4047 -178.1846 176.775 -1.0048 1.5361 179.3226 -178.6414 -0.8549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 227 234 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 61145 LenC2= 12677 LenP2D= 35866. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 443 RedAO= T NBF= 443 NBsUse= 443 1.00D-06 NBFU= 443 Internal Forces: Max 0.000669359 RMS 0.000127541 saddle point Step number 137 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.02203 0.00012 0.00065 0.00113 0.00143 0.00156 0.00176 0.00203 0.00209 0.00219 0.00470 0.00945 0.01239 0.01349 0.01385 0.01477 0.01661 0.01781 0.01975 0.01989 0.02143 0.02327 0.02431 0.02597 0.02896 0.03569 0.03910 0.03920 0.03936 0.03966 0.03980 0.03991 0.04082 0.04106 0.04129 0.04139 0.04155 0.04172 0.04560 0.04900 0.05278 0.05684 0.06513 0.06664 0.06713 0.06912 0.06999 0.07292 0.08335 0.09910 0.10649 0.10696 0.10728 0.10728 0.10756 0.10980 0.11021 0.11032 0.11116 0.11158 0.11395 0.11862 0.11914 0.12028 0.12112 0.12185 0.12427 0.13494 0.13845 0.14243 0.14292 0.14373 0.14420 0.15402 0.18182 0.19166 0.19783 0.19850 0.19894 0.19973 0.20767 0.20926 0.28488 0.33474 0.33502 0.33554 0.33558 0.33578 0.33629 0.34089 0.34132 0.34137 0.34158 0.34180 0.34203 0.34600 0.34619 0.34633 0.34647 0.34666 0.34688 0.35561 0.35685 0.36075 0.36401 0.36482 0.37899 0.39915 0.43272 0.45310 0.49396 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 R11 D49 A9 D83 D84 1 0.54525 -0.26048 0.25163 0.24197 0.22031 D78 D77 R7 R6 D85 RFO step: Lambda0=1.657473471D-06 Lambda=-5.09319039D-04. Linear search not attempted -- option 19 set. 1 2 3 4 0.08064327 0.00514343 0.00001494 0.00000002 0.00230623 0.00039048 0.00039045 0.00039045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000669 0.000128 0.362911 0.083073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.772141e-04 (5D, 7F) 5 9 13 17 21 25 29 30 31 32 34 36 6 7 8 10 11 12 14 15 16 18 19 20 22 23 24 26 27 28 33 35 37 38 39 1 3 4 6-31+G(d,p) 2 SDD 0.10000e-02 0.10000e-05 F 1 15 No pseudopotential on this center. 2 46 18 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 12.4300000 6.1707590 240.22904000 35.17194300 0.00000000 0.00000000 P - G 2 2 11.0800000 5.8295540 170.41727600 28.47213300 0.00000000 0.00000000 D - G 2 2 9.5100000 4.1397810 69.01384500 11.75086200 0.00000000 0.00000000 F - G 2 2 13.2700000 6.6300000 -31.92955400 -5.39821700 0.00000000 0.00000000 3 15 No pseudopotential on this center. 4 35 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. Raffenetti 2 on 443 809 462 89 89 2099.1305265515 443 A IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 39 39 39 7.50e-01 80 F PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420842 0.000000 4.100125 2.389559 0.000000 4.309458 2.762984 4.429018 0.000000 5.543828 3.672635 1.857213 4.699448 0.000000 6.371480 4.621700 2.476186 5.789700 1.096217 0.000000 5.996222 3.841018 2.456439 4.348422 1.093590 1.782027 0.000000 5.448146 3.830377 2.447383 4.556907 1.094024 1.784312 1.771064 0.000000 5.357305 3.624377 1.854674 5.645083 2.866860 2.971880 3.130734 3.838347 0.000000 5.787558 3.766778 2.448539 5.381405 3.146525 3.366617 3.019348 4.172355 1.093314 0.000000 6.233857 4.586913 2.475376 6.515198 2.956354 2.645771 3.317115 3.957312 1.096087 1.785436 0.000000 5.141519 3.771865 2.444892 6.094830 3.835934 3.958467 4.165671 4.718413 1.094125 1.770849 1.783895 0.000000 4.332389 3.611031 1.855882 5.880602 2.848641 2.962510 3.830481 3.082255 2.853099 3.832641 2.985188 3.070257 0.000000 5.425235 4.577174 2.476655 6.721740 2.961327 2.657791 3.968835 3.303882 2.963764 3.979217 2.680127 3.281388 1.096394 0.000000 4.171500 3.769992 2.449659 5.795261 3.090044 3.314754 4.121598 2.923396 3.830000 4.726073 3.982448 4.104919 1.093789 1.783248 0.000000 4.012199 3.738922 2.448225 6.295190 3.826774 3.965494 4.725754 4.113753 3.098235 4.120076 3.349147 2.914847 1.094058 1.783623 1.772973 0.000000 1.854816 3.668490 4.522048 5.526308 5.757519 6.417112 6.469543 5.451944 5.955350 6.633262 6.599570 5.790159 4.015286 5.027638 3.500999 3.692141 0.000000 2.447224 3.805652 4.564490 5.248152 5.478198 6.168679 6.189197 4.980297 6.205460 6.853492 6.791221 6.227158 4.102940 5.072723 3.360166 4.060771 1.093960 0.000000 2.474535 4.627702 5.588840 6.363390 6.848924 7.486302 7.564954 6.523259 6.943795 7.632195 7.585975 6.684836 4.983522 5.952452 4.461552 4.543436 1.096084 1.783879 0.000000 2.448346 3.827142 4.113327 6.031140 5.414322 5.921479 6.237746 5.212053 5.402356 6.208396 5.932078 5.184631 3.246275 4.187095 2.812124 2.788262 1.093556 1.771787 1.784017 0.000000 1.855453 3.657874 5.073050 5.786618 6.784412 7.482618 7.251289 6.890411 5.831209 6.290404 6.713536 5.270072 5.115532 6.121679 5.204775 4.427025 2.862206 3.838093 2.983880 3.099362 0.000000 2.449725 3.807905 4.720963 6.268329 6.516946 7.085645 7.058071 6.734682 5.251381 5.817958 6.053685 4.568794 4.566802 5.482508 4.813656 3.729757 3.110906 4.137026 3.345244 2.950800 1.093867 0.000000 2.474167 4.619453 6.009684 6.582726 7.675015 8.355716 8.199542 7.689767 6.836682 7.349539 7.670240 6.259548 5.842069 6.834560 5.804936 5.109339 2.973050 3.979638 2.679774 3.314858 1.096058 1.783803 0.000000 2.449639 3.800556 5.453430 5.698571 7.176013 7.922353 7.499785 7.369744 6.026565 6.316001 6.992259 5.430435 5.795977 6.788648 5.994000 5.147155 3.837739 4.728171 3.983147 4.131022 1.093940 1.771539 1.783551 0.000000 1.855928 3.653813 5.695283 4.418778 6.903848 7.834837 7.223519 6.643509 7.037079 7.327697 7.953025 6.883297 6.053203 7.148071 5.728358 5.822748 2.856143 3.108209 2.960252 3.831715 2.863602 3.839380 2.975835 3.109954 0.000000 2.475614 4.617136 6.506840 5.502455 7.767756 8.645644 8.171851 7.475195 7.826295 8.200609 8.706658 7.585835 6.621054 7.703419 6.239678 6.279015 2.957709 3.316894 2.644835 3.958407 2.988292 3.988002 2.685923 3.347853 1.096223 0.000000 2.449462 3.788692 5.768132 4.008635 6.713230 7.682622 6.999866 6.305789 7.285508 7.549837 8.158059 7.289953 6.176851 7.249559 5.714795 6.128404 3.114109 2.969990 3.327770 4.144441 3.840272 4.731077 3.984253 4.135320 1.093840 1.784216 0.000000 2.449337 3.806553 6.063248 4.267984 7.304765 8.277554 7.485723 7.144787 7.241433 7.388976 8.232436 7.055995 6.668919 7.760877 6.473976 6.425621 3.831218 4.140278 3.958490 4.721011 3.097239 4.128794 3.313652 2.945874 1.093921 1.784223 1.771006 0.000000 4.279246 2.140784 3.530975 2.169393 4.259679 5.223327 3.843600 4.624585 4.114280 3.648683 5.102024 4.431181 5.243791 6.002663 5.565955 5.498379 5.750966 5.820569 6.651297 5.965022 5.246360 5.453222 6.251096 4.983190 5.013171 6.073791 5.058326 4.742012 0.000000 4.225014 2.690386 4.429443 3.005887 5.489971 6.405678 5.162259 5.889576 4.774531 4.321026 5.842465 4.785242 5.980176 6.805309 6.359602 5.991787 5.947264 6.221710 6.698852 6.225887 4.769186 5.063674 5.752686 4.236505 4.789304 5.777329 5.074452 4.269435 1.411151 0.000000 5.504799 3.168629 3.652772 3.060837 3.961473 4.785381 3.265756 4.532192 3.806769 3.051407 4.647110 4.336903 5.502068 6.044076 5.958375 5.897606 6.825654 6.845818 7.795367 6.888848 6.420286 6.462328 7.467172 6.178261 6.383930 7.441224 6.383544 6.152599 1.412497 2.446868 0.000000 5.330799 3.829253 5.131141 4.286464 6.208574 6.995450 5.798455 6.790415 4.964970 4.333009 5.995063 4.854268 6.697814 7.407902 7.250791 6.632432 7.053835 7.434766 7.779506 7.212887 5.509506 5.648242 6.510054 4.832188 5.994037 6.909728 6.391694 5.401761 2.428408 1.405715 2.810633 0.000000 3.717509 2.809753 4.930742 3.056028 6.096654 7.058251 5.883870 6.356014 5.499095 5.196641 6.583779 5.413788 6.291516 7.218073 6.546715 6.209678 5.531572 5.845529 6.157103 5.963699 4.213439 4.716131 5.093011 3.605572 3.959547 4.909871 4.316712 3.303491 2.171855 1.084186 3.425342 2.166861 0.000000 6.381635 4.173171 4.491467 4.305779 4.925831 5.572033 4.217974 5.664053 4.070375 3.102574 4.868234 4.437229 6.287683 6.733474 6.910111 6.559178 7.801314 7.956328 8.732129 7.790005 6.978288 6.926020 8.054012 6.588982 7.311743 8.331797 7.453214 6.963550 2.417083 2.803332 1.390523 2.421367 3.883143 0.000000 5.943589 3.539887 3.559034 3.173466 3.345493 4.147500 2.468583 3.870305 3.864581 3.161412 4.522271 4.621261 5.388334 5.819653 5.770133 5.969697 7.050033 6.923688 8.074979 7.075573 7.052843 7.066165 8.078263 6.942472 6.845508 7.910284 6.703141 6.739587 2.170531 3.428246 1.084632 3.895152 4.319454 2.155770 0.000000 6.311204 4.446386 5.162161 4.814802 5.974460 6.636060 5.412074 6.700733 4.644647 3.781084 5.547195 4.687212 6.839370 7.377828 7.500811 6.895979 7.904504 8.220308 8.727419 7.935169 6.577766 6.557693 7.628044 6.001141 7.152649 8.106522 7.466264 6.653915 2.803557 2.431839 2.435612 1.394145 3.411778 1.408715 3.420787 0.000000 5.662828 4.559261 5.985107 5.096397 7.198224 7.969025 6.845798 7.771501 5.755099 5.187997 6.788938 5.476012 7.422502 8.162249 7.983706 7.223727 7.446046 7.933984 8.056092 7.637727 5.532732 5.712034 6.456042 4.693744 6.190589 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AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3054496 0.2445512 0.1971042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.419751 0.000000 4.077295 2.394492 0.000000 4.409186 2.789087 4.333552 0.000000 5.492780 3.652874 1.856405 4.479299 0.000000 6.331716 4.609022 2.476092 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2.449136 3.785284 5.731448 4.139048 6.626267 7.601207 6.904747 6.195127 7.278768 7.547736 8.137592 7.309791 6.129111 7.194653 5.640398 6.111537 3.113421 2.969893 3.325251 4.144194 3.841216 4.731659 3.986497 4.135570 1.093769 1.784209 0.000000 2.448860 3.795566 6.043783 4.448409 7.242158 8.225377 7.413467 7.058434 7.262330 7.412243 8.245376 7.105320 6.643316 7.735734 6.419239 6.427482 3.831510 4.140745 3.958304 4.721177 3.098414 4.129411 3.316688 2.946075 1.093924 1.784224 1.771376 0.000000 4.287070 2.117408 3.500231 2.194359 4.194475 5.157728 3.762705 4.562930 4.101357 3.635521 5.079535 4.441326 5.218558 5.973117 5.534006 5.488714 5.744054 5.807273 6.650259 5.951755 5.259873 5.456268 6.267065 5.007159 5.035015 6.095410 5.076228 4.774435 0.000000 4.209946 2.650281 4.451656 3.020395 5.465735 6.398382 5.122230 5.839407 4.867077 4.418247 5.929134 4.913482 6.006673 6.842583 6.352990 6.041867 5.927727 6.184682 6.681790 6.220174 4.789202 5.096608 5.767960 4.267360 4.749479 5.745087 5.016120 4.230090 1.412044 0.000000 5.508335 3.163970 3.639269 3.080187 3.959090 4.763759 3.263707 4.555865 3.759167 2.993017 4.597977 4.288100 5.487474 6.023812 5.957002 5.875927 6.822724 6.851069 7.794333 6.873039 6.403468 6.427854 7.455116 6.163858 6.410907 7.464036 6.422967 6.183567 1.412809 2.447698 0.000000 5.293301 3.795013 5.203587 4.299340 6.260275 7.071895 5.841424 6.810931 5.126596 4.506822 6.164383 5.040103 6.773261 7.509173 7.289094 6.717503 7.026358 7.397639 7.746850 7.206735 5.489742 5.653028 6.483404 4.807136 5.918193 6.837052 6.308466 5.311955 2.429874 1.406857 2.811784 0.000000 3.720148 2.770988 4.946891 3.063006 6.039094 7.023814 5.804055 6.259062 5.603623 5.300937 6.678594 5.573754 6.318065 7.253601 6.526907 6.278601 5.521398 5.801246 6.153349 5.975444 4.290221 4.810990 5.159781 3.709681 3.913172 4.880711 4.227871 3.259422 2.173611 1.084295 3.425685 2.167110 0.000000 6.363394 4.163225 4.541139 4.319885 5.013008 5.655747 4.319779 5.755716 4.118280 3.157911 4.929190 4.459812 6.330286 6.789465 6.954315 6.581223 7.788646 7.954261 8.715227 7.775155 6.934739 6.875365 8.011561 6.538657 7.298836 8.314106 7.454221 6.945289 2.416848 2.803505 1.390084 2.421692 3.882245 0.000000 5.961408 3.548382 3.496796 3.195204 3.301819 4.059274 2.422730 3.893379 3.712751 2.982179 4.358688 4.476659 5.329079 5.737507 5.748029 5.901196 7.056725 6.946434 8.085868 7.056174 7.037591 7.020441 8.071241 6.931623 6.906856 7.965366 6.786737 6.807536 2.171470 3.429598 1.084601 3.896305 4.320691 2.154705 0.000000 6.274563 4.423669 5.246232 4.827244 6.074925 6.755231 5.516430 6.781735 4.791913 3.948471 5.712310 4.826722 6.921318 7.488135 7.560722 6.966787 7.880387 8.198953 8.695661 7.924058 6.530239 6.522067 7.576450 5.941723 7.094792 8.045934 7.414243 6.583027 2.803817 2.431852 2.436054 1.393443 3.410636 1.409375 3.420808 0.000000 5.614737 4.521614 6.074768 5.105962 7.259469 8.065888 6.895010 7.789747 5.961026 5.402770 7.009130 5.720439 7.521769 8.295808 8.032801 7.340309 7.412816 7.885115 8.014866 7.637153 5.516762 5.737485 6.427911 4.669804 6.079478 6.899083 6.592254 5.345574 3.411791 2.155669 3.898179 1.087042 2.484046 3.410986 4.982503 2.156912 0.000000 7.324192 5.061254 5.026947 5.152237 5.253348 5.731429 4.471702 6.086660 4.325886 3.255975 4.946705 4.756859 6.783405 7.087348 7.473260 7.097232 8.655781 8.792758 9.616162 8.560719 7.887180 7.741009 8.974965 7.524201 8.334282 9.350187 8.462100 8.016046 3.400355 3.890548 2.141227 3.406521 4.968325 1.087159 2.470897 2.167261 4.310298 0.000000 7.190759 5.441334 6.129505 5.891620 6.964763 7.556325 6.393267 7.737807 5.426797 4.542555 6.273432 5.365477 7.746580 8.248721 8.458755 7.730760 8.806252 9.185650 9.589352 8.805533 7.255811 7.187157 8.284347 6.594588 8.016658 8.926146 8.398883 7.454341 3.889608 3.417137 3.415352 2.156521 4.309378 2.167549 4.312570 1.085857 2.491066 2.495584 0.000000 C12H23BrP2Pd C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29,4;17,21,25,1;5,9,13,3;2/E:(2,3)(4,5);2*(1,2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;;;/rA:39P4PdP4Br2CHHHCHHHCHHHCHHHCHHHCHHHCC3C3C3HC3HC3HHH/rB:s1;s2;s2;s3;s5;s5;s5;s3;s9;s9;s9;s3;s13;s13;s13;s1;s17;s17;s17;s1;s21;s21;s21;s1;s25;s25;s25;s2s4;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3064570 0.2398114 0.1999540 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 2546 NPtTot= 340276 NUsed= 358618 NTot= 358650 NSgBfM= 456 457 457 457 458 NAtAll= 39 39. PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 61145 LenC2= 12668 LenP2D= 35852. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 443 RedAO= T NBF= 443 NBsUse= 443 1.00D-06 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. Defaulting to unpruned grid for atomic number 46. NRdTot= 2546 NPtTot= 340276 NUsed= 358618 NTot= 358650 NSgBfM= 458 458 458 458 458 NAtAll= 39 39. 1 functional with IExCor= 402 diagonalized for initial guess. = 1.60D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 : IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 = 1.000000 1.000000 1.000000 1.000000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Closed 1 1 1 -3841.10472126774 -3845.62484694506 -4.520125677328 -3845.37069623426 0.254150710806 -3824.92052232343 20.450173910826 -3852.48195916213 -27.561436838703 -3853.08201670891 -0.600057546779 -3853.23728831923 -0.155271610321 -3853.27215569111 -0.034867371879 -3853.28063262346 -0.008476932350 -3853.28170510078 -0.001072477316 -3853.28173672399 -0.000031623206 -3853.28176348526 -0.000026761278 -3853.28176586565 -0.000002380389 -3853.28176620386 -0.000000338206 -3853.28176621520 -0.000000011340 -3853.28176621747 -0.000000002272 -3853.28176621786 -0.000000000391 -3853.28176621784 0.000000000022 -3853.28176621808 -0.000000000244 -3853.28176621852 -0.000000000440 -3853.28176621844 0.000000000084 -3853.28176622 21 0.7750e-08 2.0226 3.768046796456e+03 -1.333672037527e+04 3.616261286048e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 358254 words used for storage of precomputed grid. IEnd= 1023889 IEndB= 1023889 NGot= 2490368000 MDV= 2489574658 LenX= 2489574658 LenY= 2489360752 Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.81D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-11 6.99D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-12 1.84D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.03D-14 3.87D-08. 12 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.72D-16 2.46D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-16 1.69D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-16 1.11D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D-17 1.23D-09. Inverted reduced A of dimension 750 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 426.342 -15.225 348.656 28.439 -2.227 336.627 481.661 -10.108 390.670 32.383 -1.173 414.931 -1.50874414e+00 1.60672367e+00 1.04390871e+00 4.26342485e+02 -1.52249281e+01 3.48656010e+02 2.84388889e+01 -2.22660753e+00 3.36626715e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 46 15 35 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000314221 -0.000114149 0.000434660 -0.000011996 0.000497259 0.000221780 -0.000113506 0.000130620 0.000018793 0.000051005 -0.000060015 -0.001134457 -0.000014025 -0.000381207 -0.000000756 -0.000000477 -0.000035048 0.000020351 0.000012471 0.000096095 -0.000003225 0.000042594 0.000039984 -0.000019872 0.000033665 -0.000104312 0.000076934 0.000028075 -0.000011509 -0.000085629 -0.000028950 -0.000006507 -0.000031588 0.000008573 0.000041749 -0.000000402 -0.000043344 -0.000011938 0.000039060 -0.000074166 -0.000025082 0.000014119 -0.000023331 -0.000023067 -0.000030248 -0.000008744 0.000070397 0.000012574 -0.000014764 0.000032876 0.000018000 0.000024466 0.000002277 -0.000003235 -0.000000063 0.000002041 -0.000033016 -0.000013960 -0.000022251 -0.000044533 -0.000033482 -0.000045893 -0.000022390 0.000012924 -0.000015205 0.000005770 -0.000025538 -0.000004777 0.000043817 0.000034233 0.000020654 -0.000082931 0.000092906 0.000044786 -0.000097559 0.000071566 0.000038524 -0.000017834 0.000001291 -0.000010767 -0.000002336 0.000041324 0.000026670 -0.000011373 0.000556308 -0.000346357 0.000320330 -0.000321233 0.000272273 0.000178518 -0.000222277 0.000227757 0.000052316 0.000172100 0.000039743 0.000086113 0.000027586 -0.000198390 0.000115461 0.000076646 0.000039631 -0.000005063 0.000005718 -0.000122990 -0.000068505 0.000011949 -0.000076052 -0.000051128 -0.000016872 0.000009784 0.000024591 -0.000000165 -0.000014184 0.000029380 -0.000024286 -0.000003420 0.000033512 0.001134457 0.000164240 (Enter /opt/G09/g09/l716.exe) Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.29D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.91D-11 5.97D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-12 1.55D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.97D-14 4.47D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-16 2.81D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-16 1.09D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.81D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.06D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-12 1.85D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.58D-14 3.15D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.13D-16 2.60D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-16 1.83D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.73D-17 1.33D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.29D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-11 5.91D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-12 1.35D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.68D-14 3.34D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.34D-16 2.77D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.44D-16 1.57D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.81D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 6.96D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.89D-12 1.83D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.72D-14 2.93D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D-16 2.45D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-16 1.64D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.29D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 5.97D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-12 1.52D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.36D-14 4.10D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D-16 1.83D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-11 6.94D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 1.95D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D-14 3.40D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D-16 1.81D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-16 1.65D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-16 1.50D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-16 1.15D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.29D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.03D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-12 1.77D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-13 4.14D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.69D-16 2.92D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.38D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 6.98D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-12 1.81D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.56D-14 2.74D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-16 1.73D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-16 1.38D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.72D-17 1.04D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.05D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-12 1.59D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.88D-14 3.32D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.44D-16 2.66D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 6.95D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-12 1.96D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.69D-14 3.70D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.44D-16 2.45D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-16 1.16D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-11 6.05D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-12 1.73D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-13 4.35D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-16 2.80D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.32D-16 1.62D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.03D-07. 17 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-12 1.86D-07. 17 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.51D-14 2.49D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.63D-16 5.55D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-16 1.02D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.75D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-13 4.62D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-16 2.76D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.17D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-11 6.98D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-12 1.83D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.80D-14 3.93D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.56D-16 2.01D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-16 1.65D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-16 1.65D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 5.99D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-12 1.99D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 4.06D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.20D-16 2.35D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-16 2.46D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-16 1.31D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.05D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-12 1.77D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.61D-14 3.74D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.72D-16 3.28D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.68D-16 1.96D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.07D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-12 1.80D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.61D-14 2.83D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.11D-16 5.00D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.22D-17 1.27D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.07D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-12 1.83D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-14 2.96D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.81D-16 2.36D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D-16 2.11D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.92D-17 1.11D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.06D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-12 1.57D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.51D-14 4.46D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.52D-16 2.67D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-16 1.54D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.90D-17 1.02D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.06D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.82D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D-14 2.84D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.61D-16 1.72D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.53D-17 1.10D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.11D-17 1.36D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 3.69D-17 1.20D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-11 6.03D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-12 1.74D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 3.58D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.95D-16 2.37D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.17D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D-16 1.31D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.04D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-12 1.92D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.85D-14 4.59D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-15 5.06D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 1.13D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.08D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 1.67D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-13 4.28D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.37D-16 3.00D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-16 1.09D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.08D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-12 1.79D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.15D-14 3.24D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.02D-16 2.35D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-16 1.12D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.02D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-12 1.53D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.88D-14 4.10D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.33D-16 2.25D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.18D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.05D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.86D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.98D-14 3.16D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.57D-16 2.64D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.27D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.68D-16 1.60D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.12D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.04D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.71D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-13 4.88D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-15 5.63D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.30D-16 3.18D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.26D-17 1.15D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.05D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-12 1.90D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.98D-14 2.91D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.44D-16 2.44D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-16 1.68D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 5.99D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 1.68D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.09D-13 3.78D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.77D-16 2.95D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.77D-16 2.16D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.07D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D-12 1.68D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.65D-14 3.79D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.63D-16 3.01D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-16 1.50D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.05D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-12 1.76D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 3.64D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.28D-16 3.58D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.24D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.01D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-12 1.78D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-14 4.33D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.91D-16 2.20D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.15D-16 3.21D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.63D-17 1.12D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.03D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-12 1.77D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 4.58D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.95D-16 4.20D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.02D-17 1.22D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.10D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-12 1.78D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.76D-14 3.96D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.07D-16 2.78D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-16 1.66D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.32D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.04D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-12 1.52D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.31D-14 3.27D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.95D-16 2.65D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.09D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-12 2.05D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.48D-14 4.32D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.14D-16 2.94D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.86D-17 1.10D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.07D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-12 1.53D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-13 5.36D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.92D-16 2.86D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.89D-17 1.22D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.83D-17 1.09D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 6.98D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-12 1.76D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.60D-14 3.31D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.95D-16 3.20D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-16 1.61D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.80D-17 1.23D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-12 1.75D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-13 4.12D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.79D-16 3.04D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-16 1.71D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.04D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D-12 1.82D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.26D-14 4.16D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.79D-16 2.76D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.90D-16 1.76D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.70D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 5.52D-17 1.16D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.03D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-12 1.59D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.70D-14 3.12D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.81D-16 2.77D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.50D-17 1.38D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.05D-17 1.10D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.01D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-12 1.81D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.19D-14 3.24D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.74D-16 2.99D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.41D-16 1.22D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.84D-17 1.10D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-11 6.00D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.90D-12 1.70D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-13 5.20D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.73D-16 2.99D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-16 1.81D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.03D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-12 1.84D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-14 3.36D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.91D-16 2.32D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.11D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.50D-17 1.53D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 5.98D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-12 1.64D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.07D-14 4.55D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.84D-16 2.83D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.30D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.08D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-12 1.90D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.93D-14 2.75D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-16 1.50D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.24D-16 1.85D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.06D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.02D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-12 1.55D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.45D-14 4.05D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.75D-16 2.03D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.76D-17 1.62D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-11 7.00D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-12 1.96D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.39D-14 3.90D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.09D-16 2.33D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.26D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.08D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-12 1.60D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.83D-14 3.83D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-16 4.91D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-16 1.41D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-16 1.55D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 3.20D-16 1.52D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.02D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-12 1.83D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.72D-14 3.81D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.66D-16 3.41D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-16 1.47D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 5.99D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-12 1.46D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.63D-14 3.27D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.05D-16 2.53D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D-16 1.83D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-16 1.36D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.06D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 1.79D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.85D-14 3.27D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-16 2.14D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.34D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.07D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-12 1.69D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-13 5.39D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.53D-16 3.17D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D-16 1.45D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-17 1.03D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-12 1.81D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.39D-14 2.88D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.89D-16 4.36D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 2.04D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.93D-17 1.42D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.04D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-12 1.65D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-13 3.51D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.33D-16 2.55D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-16 1.57D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.84D-17 1.14D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-11 6.98D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-12 1.80D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.10D-14 4.22D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.10D-16 2.90D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.76D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.13D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.05D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-12 1.70D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 4.18D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.98D-16 3.16D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-16 1.24D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.74D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-14 3.53D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.07D-16 1.99D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-16 1.01D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.08D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-12 1.60D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.34D-14 4.23D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.52D-16 2.61D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.07D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.01D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 1.76D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.56D-14 3.75D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-15 5.39D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.99D-17 1.19D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.00D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-12 1.54D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.54D-14 4.01D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.00D-16 2.33D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-16 1.73D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.03D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-12 1.78D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.97D-14 3.83D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-16 2.19D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-16 1.56D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.09D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-12 1.85D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-14 3.31D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.45D-16 3.61D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-16 2.27D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-16 1.31D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 5.57D-17 1.33D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 6.98D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-12 1.83D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.40D-14 2.96D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.05D-16 2.50D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-11 6.14D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-12 1.67D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-13 4.12D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.08D-16 2.22D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-16 1.44D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 6.99D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-12 1.86D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.20D-14 4.61D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.18D-16 1.84D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.10D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.06D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 1.61D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-13 5.24D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.11D-16 2.29D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-16 1.10D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.04D-17 1.02D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.04D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-12 1.80D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.51D-14 3.99D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-16 2.36D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-16 1.59D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-17 1.05D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.09D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-12 1.46D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.54D-14 4.61D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.46D-16 2.30D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.00D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D-12 1.77D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.99D-14 4.37D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 3.11D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-16 1.88D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-16 1.29D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.03D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-12 1.54D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-13 5.77D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.33D-16 3.88D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.21D-16 3.39D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.05D-17 1.02D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.03D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-12 1.81D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.18D-14 3.27D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.81D-16 2.27D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-16 1.38D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.03D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-12 1.75D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.24D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.68D-16 5.83D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-16 1.49D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.25D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.05D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.76D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.39D-14 3.58D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.78D-16 2.49D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.30D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.49D-17 1.31D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.05D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-12 1.40D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.56D-14 3.54D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.65D-16 2.67D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.53D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.04D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-12 1.82D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.87D-14 4.32D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.20D-16 2.04D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-16 2.39D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.00D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-12 1.45D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.21D-14 3.31D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.81D-16 2.18D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.73D-16 2.55D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.04D-17 1.10D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.04D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-12 1.82D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.67D-14 3.72D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.83D-16 5.00D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-12 1.57D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.70D-14 3.71D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.96D-16 2.83D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.14D-16 2.24D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.90D-17 1.29D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.02D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 1.80D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.83D-14 3.18D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.82D-16 1.99D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-16 2.07D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.61D-16 1.95D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.57D-17 1.25D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.00D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-12 1.67D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-13 4.48D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.58D-16 2.53D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-16 1.62D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-12 1.77D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.04D-14 3.12D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.93D-16 2.17D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D-16 1.81D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-16 1.22D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.67D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-13 4.24D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.66D-16 4.81D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.52D-17 1.22D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.09D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-12 1.77D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.89D-14 3.35D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-16 2.44D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.55D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.71D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 3.52D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.31D-16 2.78D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.12D-16 2.18D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.03D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.05D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-12 1.88D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.41D-14 2.48D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.21D-16 2.63D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.23D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-16 1.13D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.06D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.78D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-13 3.47D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.30D-16 3.52D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.09D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-12 1.85D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.70D-14 3.26D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D-16 2.80D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.71D-17 1.34D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.07D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-12 1.50D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.60D-14 5.14D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.05D-16 2.77D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.60D-16 1.52D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.38D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.01D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-12 1.78D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-14 3.09D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-16 2.47D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-16 1.09D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.06D-17 1.03D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.01D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-12 1.63D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 3.68D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.33D-16 2.98D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-16 1.41D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-16 1.34D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.03D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-12 1.92D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.92D-14 3.75D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.63D-16 3.27D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.45D-17 1.19D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.05D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-12 1.80D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-13 3.65D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.97D-16 2.90D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D-16 1.63D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.05D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-12 1.93D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.30D-14 2.88D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.10D-16 3.34D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 1.60D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D-16 1.61D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-16 1.64D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.06D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-12 1.77D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-13 3.68D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.80D-16 2.71D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.17D-16 3.70D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.62D-17 1.00D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.04D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.73D-12 1.80D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.81D-14 4.00D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.99D-16 3.08D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.13D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.15D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.08D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-12 1.86D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-13 3.75D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 2.82D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-16 1.35D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-16 1.19D-09. Inverted reduced A of dimension 746 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.07D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-12 1.82D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.45D-14 3.04D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.68D-16 2.78D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-16 1.31D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.03D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.74D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-13 3.75D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.67D-16 2.37D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.33D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.34D-17 1.22D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.55D-11 6.96D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-12 1.89D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.47D-14 3.53D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.17D-16 2.06D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.18D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.17D-16 2.48D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.02D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-12 1.29D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.19D-14 4.28D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.54D-16 2.36D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.98D-16 1.70D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.00D-16 3.27D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 6.97D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-12 1.74D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.60D-14 3.40D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-16 2.63D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.28D-16 2.79D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.06D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-12 1.70D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 4.16D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.18D-16 2.71D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.22D-16 1.62D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.52D-17 1.38D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.02D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-12 1.81D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.36D-14 2.99D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.94D-16 3.28D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-16 1.38D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D-16 1.67D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-12 1.57D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.87D-14 3.46D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.75D-16 2.62D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D-16 1.51D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.47D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 6.99D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-12 1.89D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.03D-14 4.22D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-16 2.75D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-16 1.56D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.05D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-12 1.74D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-13 4.25D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-15 4.14D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.29D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-12 1.78D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.47D-14 3.61D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.43D-16 2.30D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.21D-17 1.74D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-16 1.29D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.06D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-12 1.75D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 3.23D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.74D-16 2.10D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D-16 1.82D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.86D-17 1.23D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.01D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-12 1.81D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.78D-14 3.60D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-16 2.24D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-16 1.23D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.03D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-12 1.65D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-13 3.49D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.72D-16 5.77D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.28D-16 3.67D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.15D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-17 1.12D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.04D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.76D-12 1.84D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.39D-14 3.18D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.29D-16 1.83D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.04D-17 1.05D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.01D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-12 1.59D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 3.47D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.63D-16 2.58D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-16 1.24D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.01D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-12 1.94D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.39D-14 3.20D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.25D-16 2.54D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-16 1.07D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-11 6.05D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-12 1.46D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.50D-14 3.58D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.72D-16 3.12D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-16 1.38D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.01D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.23D-12 2.17D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.64D-14 3.33D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.59D-16 2.25D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-16 1.43D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.92D-16 2.09D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.00D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-11 6.06D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-12 1.70D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-13 4.20D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.15D-16 2.39D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.60D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 6.99D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-12 1.76D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.97D-14 3.77D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-16 2.59D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.44D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.03D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-12 1.67D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-13 4.18D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.23D-16 2.77D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-16 1.40D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-12 1.81D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.07D-14 3.78D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.45D-16 2.54D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-16 1.71D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-11 6.05D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 1.66D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-13 3.68D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.29D-16 3.45D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.83D-16 1.35D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-16 1.80D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.03D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-12 1.81D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.02D-14 3.07D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-16 1.43D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.28D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-16 1.37D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.01D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-12 1.75D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-13 3.67D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-15 4.75D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-16 1.07D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.05D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.79D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.99D-14 3.06D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.74D-16 3.42D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.07D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-12 1.83D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-13 3.30D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.47D-16 2.76D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.17D-16 1.69D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.76D-17 1.07D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.01D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.97D-12 1.81D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D-14 2.90D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.39D-16 2.36D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-16 1.24D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-16 1.10D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.01D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-12 1.63D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-13 4.04D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.09D-16 4.49D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.91D-17 1.77D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-16 1.15D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-11 7.03D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.77D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.00D-14 2.76D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.82D-16 1.81D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-16 1.20D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.87D-17 1.14D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.07D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.88D-12 1.71D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-13 4.97D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.91D-16 2.94D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.03D-16 2.45D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-16 1.48D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-12 1.77D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.05D-14 3.19D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-15 5.00D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-16 1.24D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-11 6.06D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.69D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-13 3.69D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.51D-16 5.00D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-16 1.46D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.57D-11 7.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-12 2.18D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.35D-14 3.89D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.47D-16 2.18D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D-16 1.78D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.02D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-12 1.77D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-13 3.68D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.83D-16 5.01D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-16 1.14D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.01D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-12 1.78D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.69D-14 3.56D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.15D-16 2.09D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D-16 2.02D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-17 1.17D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.17D-09. Inverted reduced A of dimension 747 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+02 1.40D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D+00 1.19D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.23D-03 7.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-05 4.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-08 1.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-11 6.06D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-12 1.69D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-13 4.61D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.39D-16 3.43D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.01D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Closed 1 1 1 -3852.44204944423 -3841.10445997342 11.337589470809 -3818.75187276987 22.352587203548 -3849.52466809139 -30.772795321514 -3843.71681764383 5.807850447552 -3853.18457772894 -9.467760085102 -3853.20154569692 -0.016967967984 -3853.27550950052 -0.073963803601 -3853.28093155510 -0.005422054581 -3853.28157396153 -0.000642406430 -3853.28171553923 -0.000141577700 -3853.28176070679 -0.000045167560 -3853.28176394787 -0.000003241074 -3853.28176492966 -0.000000981794 -3853.28176511224 -0.000000182577 -3853.28176511775 -0.000000005511 -3853.28176511851 -0.000000000767 -3853.28176511871 -0.000000000198 -3853.28176511869 0.000000000021 -3853.28176511895 -0.000000000260 -3853.28176511899 -0.000000000040 -3853.28176512 21 0.4123e-08 2.0226 3.768046866951e+03 -1.333670487688e+04 3.616253199737e+03 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 358254 words used for storage of precomputed grid. IEnd= 1023889 IEndB= 1023889 NGot= 2490368000 MDV= 2489574658 LenX= 2489574658 LenY= 2489360752 Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Forming Gx(P) for the SCF density, NAtomX= 39. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2490367584. G2DrvN: will do 40 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2490367606 using IRadAn= 2. Defaulting to unpruned grid for atomic number 46. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=5. 117 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 4.71D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D+02 1.31D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.80D-03 8.95D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-05 4.50D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.42D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-11 7.01D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 1.80D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.20D-14 2.80D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-16 1.98D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.55D-16 2.85D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-16 1.68D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P Pd P Br C H H H C H H H C H H H C H H H C H H H C H H H C C C C H C H C H H H -0.037682 0.544035 0.171248 -0.250627 -0.583647 0.169244 0.170477 0.179136 -0.589487 0.182153 0.167398 0.175592 -0.564736 0.167284 0.179172 0.175664 -0.561457 0.179573 0.168766 0.176550 -0.560597 0.176998 0.170027 0.178402 -0.560023 0.168431 0.181996 0.178146 -0.341430 -0.013845 -0.030263 -0.245933 0.152530 -0.098012 0.135402 -0.117451 0.136816 0.134537 0.135613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 13 17 21 25 29 30 31 32 34 36 P Pd P Br C C C C C C C C C C C C -0.037682 0.544035 0.171248 -0.250627 -0.064790 -0.064344 -0.042616 -0.036568 -0.035171 -0.031450 -0.341430 0.138685 0.105139 -0.109117 0.036525 0.018162 0.00000 1-A. -1.50815692e+00 1.60701303e+00 1.04324290e+00 4.26316760e+02 -1.52023647e+01 3.48680243e+02 2.84471440e+01 -2.23290418e+00 3.36616309e+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8348 4.0839 2.6534 6.1987 -130.5875 -136.3152 -142.8323 8.5888 1.1915 -7.8439 5.9908 0.2631 -6.2539 8.5888 1.1915 -7.8439 -32.3979 -8.3529 -40.8882 -16.2558 -1.4370 -3.3093 -3.5075 -15.2920 -9.2209 -6.6737 -4074.6586 -2871.6305 -1538.3146 84.5784 -42.4243 -3.4698 54.6131 -13.2796 55.8727 -1225.3761 -930.5945 -738.7008 18.1725 -22.6294 -22.7500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)