Gaussian 09 GINC-KIMIK2085 MBESORA title EM64L-G09RevA.02 17-Dec-2010 Gaussian 09 11-Jun-2009 EM64L-G09RevA.02 111 111 C1[X(C12H23BrP2Pd)] C1[X(C12H23BrP2Pd)] RB3LYP Gen Freq #p b3lyp/gen pseudo=(read) scrf=(pcm,solvent=thf) opt=(ts,noeigentest,calcall) freq 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-4332.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 2.4482 1.8562 1.8545 1.8556 2.3992 2.7618 2.1051 1.8567 1.8529 1.856 2.2735 1.0959 1.0936 1.0938 1.0936 1.0959 1.0938 1.0963 1.094 1.0937 1.0939 1.0962 1.0938 1.0937 1.096 1.0938 1.096 1.0938 1.094 1.4065 1.4072 1.4005 1.0831 1.3967 1.0833 1.3987 1.0869 1.402 1.087 1.0859 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 39 114.7121 117.0506 119.4516 100.9335 100.5797 101.1541 132.8462 106.1642 114.8415 115.4837 107.3826 120.5179 116.3491 114.3321 101.2472 100.2878 101.1159 111.0048 110.2788 109.5031 108.6842 109.1064 108.2062 109.6268 111.3888 109.3036 109.2373 108.0934 109.1269 111.3916 109.4825 109.4524 109.0345 109.1692 108.2516 109.4906 111.338 109.5465 109.0539 108.2113 109.1411 109.3683 111.3128 109.7522 109.1649 108.0999 109.0804 111.2209 109.4999 110.0474 109.1586 108.873 107.9744 108.986 116.7303 112.8251 112.6171 120.1673 119.2528 120.3235 120.4237 119.2833 120.1011 120.6148 120.6218 119.075 120.2881 120.6959 119.099 120.2018 119.4802 120.2786 120.2162 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 33.4553 -118.1658 -175.0942 -84.5423 123.8367 66.9083 152.9251 1.304 -55.6244 60.2154 -179.1174 -58.3038 -173.0021 -52.3349 68.4787 -69.3213 51.3459 172.1595 57.5333 178.242 -60.8995 -67.6877 53.0211 173.8796 -170.9074 -50.1986 70.6599 -176.5449 -55.8157 62.7198 -50.1128 70.6164 -170.8481 53.3899 174.1191 -67.3454 -145.8484 91.1532 -26.2397 3.7729 -119.2255 123.3815 61.1812 -61.8171 -179.2101 -17.9813 -158.1823 140.4777 0.2766 177.041 -62.4484 56.5133 -52.979 67.5317 -173.5067 50.6643 171.175 -69.8634 59.6392 -179.3398 -58.6729 -72.9139 48.1071 168.774 -175.8958 -54.8748 65.7921 178.3947 -60.9333 57.5739 -51.1771 69.495 -171.9978 52.5727 173.2447 -68.248 -130.3951 49.5716 144.8654 -35.1679 8.2098 -171.8236 127.7194 -51.94 -144.5839 35.7567 -7.8462 172.4944 -3.8245 177.5851 176.2089 -2.3815 3.0872 -177.5772 -177.2552 2.0804 -0.8808 -179.0662 177.6925 -0.4929 1.2549 179.4415 -178.0734 0.1131 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= 12637 LenP2D= 35707. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 443 RedAO= T NBF= 443 NBsUse= 443 1.00D-06 NBFU= 443 Internal Forces: Max 0.000001243 RMS 0.000000231 saddle point Step number 88 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.01117 0.00132 0.00143 0.00160 0.00188 0.00220 0.00240 0.00257 0.00378 0.00575 0.00706 0.01087 0.01145 0.01285 0.01633 0.01655 0.01773 0.01849 0.01894 0.01951 0.02271 0.02293 0.02520 0.02834 0.03105 0.03658 0.03860 0.03922 0.03944 0.03968 0.04051 0.04082 0.04108 0.04130 0.04155 0.04163 0.04169 0.04213 0.04784 0.05040 0.05348 0.06310 0.06625 0.06871 0.07019 0.07179 0.07260 0.08428 0.10212 0.10534 0.10708 0.10850 0.10853 0.10887 0.10941 0.11131 0.11132 0.11201 0.11225 0.11289 0.11727 0.12056 0.12090 0.12098 0.12163 0.12274 0.12481 0.13766 0.13900 0.14483 0.14524 0.14613 0.14706 0.17676 0.18028 0.19175 0.20222 0.20349 0.20413 0.20578 0.21286 0.21449 0.28171 0.33751 0.33758 0.33763 0.33776 0.33822 0.33849 0.34217 0.34255 0.34284 0.34312 0.34362 0.34388 0.34691 0.34739 0.34771 0.34780 0.34807 0.34828 0.34969 0.35515 0.35818 0.36064 0.36330 0.37357 0.38703 0.41788 0.46254 0.49128 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 R6 D83 D78 D84 1 0.69478 0.27483 0.22483 -0.21982 0.21557 D77 D2 D80 D8 D85 RFO step: Lambda0=1.164026427D-11 Lambda= 0.00000000D+00. 1 2 0.00013336 0.00000001 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000468 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.709861e-10 Optimization completed. -- Stationary point found. 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 2.4124 1.8502 1.8492 1.8503 2.3474 3.6416 2.0152 1.8442 1.8495 1.8455 2.4819 1.0955 1.0938 1.0926 1.0936 1.0954 1.0933 1.0955 1.0927 1.0934 1.0938 1.0954 1.0935 1.093 1.0954 1.0937 1.0955 1.0937 1.0935 1.4216 1.4159 1.4196 1.087 1.3882 1.0848 1.3865 1.0874 1.4151 1.0874 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 118.3967 116.3125 113.7162 102.5296 101.6665 101.8739 104.8001 153.1315 150.2473 79.557 104.5481 115.6389 118.0952 113.7167 101.866 102.8449 102.6102 110.7349 109.6218 108.783 109.1659 109.5319 108.9772 109.7828 110.5645 110.1765 108.9188 108.6153 108.7404 110.7942 108.5957 109.5993 109.642 109.3189 108.86 109.3553 111.0932 110.0614 109.0503 108.1976 109.0263 109.8903 111.0683 109.3611 109.1108 108.2478 109.1097 111.2234 109.4777 109.4404 109.1323 109.2273 108.2864 85.0864 124.142 110.2293 107.6022 120.1729 119.1285 120.8282 118.8617 119.181 120.2288 120.5626 120.3627 119.1102 120.4487 121.2262 119.1541 119.6136 119.844 120.3513 119.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 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 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 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 54.6596 -41.4643 -135.0175 -68.1919 -164.3158 102.1311 173.9067 77.7828 -15.7704 57.8813 178.2987 -60.8475 -172.5994 -52.182 68.6717 -67.4634 52.954 173.8078 61.9915 -177.1789 -56.6996 -68.8056 52.0239 172.5032 -173.7811 -52.9515 67.5278 178.5384 -60.7784 57.7612 -53.0646 67.6186 -173.8419 52.5864 173.2696 -68.1908 150.7216 29.7397 -90.5805 -56.4679 -177.4498 62.23 -24.3344 -145.3163 94.3634 26.3079 -97.1428 -163.3579 73.1914 176.7775 -62.7152 56.3569 -53.8304 66.6769 -174.2511 52.2341 172.7413 -68.1866 59.0813 179.277 -60.495 -68.7525 51.4432 171.6712 -175.0 -54.8043 65.4237 -178.3701 -57.8969 60.9088 -52.5731 67.9001 -173.2942 52.9201 173.3934 -67.8009 -124.3494 68.2125 128.5837 -38.8544 2.6365 -164.8015 102.3462 -75.7543 -130.75 51.1496 -3.5883 178.3112 -0.4667 -177.2618 167.2202 -9.5748 2.4005 -176.6964 -179.5055 1.3975 -0.7313 -179.4497 176.0206 -2.6978 -0.2465 178.4792 178.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (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 2094.4240858652 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 2.448221 0.000000 4.442807 2.399184 0.000000 4.169626 2.761768 4.368656 0.000000 5.966687 3.705068 1.856699 4.619447 0.000000 6.811347 4.644141 2.471261 5.714959 1.095930 0.000000 6.321841 3.910649 2.459837 4.389665 1.093606 1.779025 0.000000 5.978093 3.849459 2.449472 4.357259 1.093845 1.783910 1.771996 0.000000 5.475081 3.624319 1.852941 5.697500 2.867533 2.987882 3.110502 3.842257 0.000000 5.770391 3.773139 2.447582 5.507943 3.153381 3.400522 3.005012 4.172323 1.093606 0.000000 6.440764 4.588729 2.472963 6.541968 2.951731 2.658180 3.278147 3.964854 1.095910 1.785148 0.000000 5.175284 3.759568 2.443329 6.156666 3.835231 3.965781 4.150374 4.722413 1.093826 1.770718 1.784105 0.000000 4.894226 3.587506 1.855996 5.714556 2.850074 2.945265 3.831439 3.101801 2.864293 3.842730 3.005638 3.075319 0.000000 5.972526 4.561603 2.476070 6.569666 2.955696 2.632877 3.955880 3.317524 2.986659 4.003054 2.714873 3.298806 1.096311 0.000000 4.869414 3.735239 2.448642 5.543958 3.097751 3.301387 4.134690 2.951500 3.839302 4.733356 4.004800 4.106556 1.093969 1.783524 0.000000 4.521299 3.704149 2.448017 6.150249 3.826703 3.947200 4.724749 4.132347 3.102060 4.121681 3.361763 2.913277 1.093663 1.784768 1.772650 0.000000 1.856222 3.638549 4.956465 5.481507 6.469075 7.149489 7.087248 6.355313 6.096255 6.674208 6.881422 5.719852 4.689610 5.728524 4.455749 4.137987 0.000000 2.448881 3.776133 4.969934 5.269438 6.251199 6.939511 6.924352 5.960028 6.360428 6.973134 7.074628 6.146943 4.588179 5.617562 4.108039 4.228772 1.093859 0.000000 2.475459 4.612901 6.027882 6.299314 7.563934 8.238672 8.168680 7.443697 7.078235 7.638470 7.872486 6.614849 5.716815 6.727546 5.480721 5.083522 1.096168 1.783534 0.000000 2.449613 3.759549 4.584126 5.993510 6.193661 6.740565 6.895916 6.194391 5.541432 6.237508 6.240390 5.066658 4.055938 5.023189 3.962204 3.328715 1.093816 1.772236 1.784465 0.000000 1.854456 3.682700 5.431973 5.579429 7.148830 7.901878 7.434115 7.378412 5.923507 6.136182 6.920006 5.332182 5.889048 6.876813 6.121850 5.273088 2.861880 3.837409 2.980153 3.102550 0.000000 2.445510 3.807371 5.111514 6.090445 6.923340 7.558528 7.267254 7.270263 5.350827 5.648462 6.288834 4.616537 5.430403 6.333343 5.813373 4.695037 3.091823 4.121301 3.317277 2.933845 1.093717 0.000000 2.473410 4.645283 6.403645 6.374766 8.119586 8.862910 8.453728 8.283274 6.943214 7.205378 7.908779 6.308800 6.682582 7.676489 6.829076 5.995357 2.985103 3.986891 2.688692 3.337764 1.096023 1.784531 0.000000 2.450810 3.843119 5.724598 5.439808 7.366979 8.169237 7.494616 7.659301 6.072993 6.090490 7.124475 5.528130 6.474120 7.439049 6.776380 5.952336 3.840463 4.731516 3.988698 4.129692 1.093816 1.770872 1.783675 0.000000 1.855640 3.728898 5.973968 4.257884 7.250535 8.196125 7.499448 7.080278 7.148640 7.324454 8.132500 6.944630 6.504193 7.598706 6.288797 6.240285 2.855486 3.102500 2.963323 3.831910 2.865972 3.837388 2.966247 3.131335 0.000000 2.473251 4.677777 6.827312 5.347139 8.190489 9.093393 8.500303 8.020862 7.940032 8.175076 8.910549 7.627362 7.172061 8.263498 6.941663 6.783318 2.950724 3.301900 2.641509 3.954753 2.992464 3.981765 2.678610 3.377662 1.096010 0.000000 2.448404 3.855524 6.009234 3.910311 7.072980 8.039386 7.347076 6.743315 7.399389 7.607509 8.327945 7.330551 6.483738 7.570210 6.102881 6.360742 3.115315 2.965906 3.336298 4.143981 3.841745 4.726851 3.978332 4.152452 1.093752 1.784478 0.000000 2.455997 3.922717 6.296475 4.051594 7.511516 8.506443 7.605559 7.403883 7.348413 7.362691 8.383718 7.177286 7.090267 8.168282 6.964534 6.880532 3.834128 4.139214 3.960469 4.726214 3.103383 4.138680 3.297130 2.973786 1.093965 1.781482 1.769613 0.000000 3.841324 2.105141 3.633932 2.273461 4.389179 5.385059 4.032078 4.672360 4.297510 3.869978 5.289987 4.595686 5.298660 6.096199 5.566637 5.539112 5.458262 5.660782 6.287090 5.701068 4.619641 4.887965 5.617791 4.249832 4.560125 5.587317 4.750760 4.218304 0.000000 3.739105 2.887315 4.739668 3.102882 5.727078 6.689769 5.397249 6.033477 5.184701 4.723735 6.243327 5.235169 6.280301 7.135175 6.582346 6.317821 5.552827 5.944628 6.191995 5.891472 4.059560 4.475872 4.982274 3.408778 4.200417 5.116865 4.640258 3.606264 1.406537 0.000000 5.087926 3.012726 3.605920 3.099887 3.957728 4.845146 3.316209 4.445530 3.879443 3.180806 4.740085 4.397817 5.444272 6.033696 5.853311 5.832929 6.587673 6.765792 7.483368 6.674098 5.760067 5.843240 6.810255 5.370035 5.952771 6.975961 6.109457 5.621853 1.407158 2.438782 0.000000 4.856556 4.038973 5.522480 4.348511 6.480567 7.347853 6.022109 6.953711 5.524155 4.865463 6.549991 5.505545 7.132925 7.886997 7.589553 7.124454 6.657693 7.166916 7.238905 6.890000 4.733283 5.004350 5.637475 3.888585 5.372615 6.179797 5.930643 4.691083 2.421779 1.400517 2.803497 0.000000 3.196723 3.063192 5.247972 3.178176 6.343485 7.338365 6.135640 6.521269 5.888787 5.570819 6.965659 5.843315 6.596783 7.543632 6.780328 6.543693 5.047758 5.455274 5.554705 5.549693 3.524763 4.175929 4.306746 2.866231 3.292087 4.164182 3.805865 2.579279 2.165545 1.083055 3.418161 2.161176 0.000000 5.949882 4.128735 4.596703 4.341033 5.000063 5.735517 4.274684 5.642152 4.338595 3.407722 5.155082 4.729258 6.417591 6.917721 6.973130 6.704929 7.536608 7.856063 8.362729 7.566793 6.244657 6.251746 7.293378 5.676634 6.818642 7.776599 7.127713 6.358567 2.419425 2.802112 1.396727 2.419078 3.883577 0.000000 5.583863 3.261199 3.277751 3.173284 3.146567 4.022422 2.359776 3.614763 3.699688 3.069445 4.387515 4.448767 5.106669 5.580915 5.462084 5.681078 6.896642 6.934677 7.869880 6.931290 6.468572 6.501274 7.519337 6.210673 6.497780 7.549633 6.507074 6.283811 2.163975 3.417356 1.083335 3.885817 4.308626 2.160004 0.000000 5.856176 4.549715 5.464887 4.858728 6.178397 6.937865 5.560623 6.794263 5.147309 4.281980 6.058906 5.269945 7.195311 7.791029 7.764567 7.299017 7.569482 8.035295 8.256676 7.662985 5.798168 5.874675 6.775705 5.038060 6.580640 7.438708 7.060260 5.978069 2.801554 2.431727 2.432224 1.398672 3.412809 1.402001 3.415491 0.000000 5.193474 4.836141 6.452247 5.160225 7.517662 8.377023 7.095075 7.981495 6.398429 5.773090 7.435508 6.247379 7.970102 8.755237 8.427413 7.854422 7.000528 7.603945 7.438581 7.279363 4.750255 5.090478 5.519158 3.757369 5.523168 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2733113 0.2590594 0.2034728 -482.65324 -77.09046 -77.08872 -61.73614 -56.30554 -56.30297 -56.30296 -10.24716 -10.19552 -10.19497 -10.19473 -10.19447 -10.18926 -10.18256 -10.18253 -10.18223 -10.18179 -10.18153 -10.18143 -8.50469 -6.56746 -6.56613 -6.51838 -6.50988 -6.50906 -4.72947 -4.72940 -4.72814 -4.72807 -4.72574 -4.72428 -3.42626 -2.63826 -2.63619 -2.63551 -2.62875 -2.62874 -2.11275 -2.10030 -2.09321 -0.86067 -0.76821 -0.76744 -0.76017 -0.75197 -0.71000 -0.69488 -0.69458 -0.69430 -0.69395 -0.61007 -0.59736 -0.54523 -0.54160 -0.51715 -0.45825 -0.45498 -0.44450 -0.44245 -0.43315 -0.43062 -0.42953 -0.42874 -0.42288 -0.40539 -0.40466 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3.89326 8.95809 39.89412 40.13980 40.30591 51.43233 1-A. 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 0.032911 0.525316 0.012561 -0.306452 -0.568995 0.170453 0.170277 0.182054 -0.569026 0.181396 0.170050 0.178058 -0.544688 0.169184 0.179922 0.177769 -0.551941 0.180010 0.169107 0.178017 -0.568313 0.178338 0.170516 0.176942 -0.572058 0.169818 0.183239 0.174851 -0.199126 0.018733 0.044327 -0.296589 0.138394 -0.216982 0.133333 -0.081878 0.137368 0.136209 0.136892 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 0.032911 0.525316 0.012561 -0.306452 -0.046212 -0.039521 -0.017812 -0.024806 -0.042517 -0.044149 -0.199126 0.157128 0.177660 -0.159221 -0.080772 0.055014 0.00000 1.3766 4.6769 -4.2382 6.4599 -122.6014 -137.7525 -147.9816 -5.3617 -0.1485 7.8963 13.5104 -1.6406 -11.8698 -5.3617 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0.000000 4.024691 3.608368 1.849524 5.805864 2.867813 2.993509 3.094871 3.835239 0.000000 4.091882 3.770145 2.446631 6.254954 3.118365 3.360453 2.948380 4.136174 1.093645 0.000000 5.086175 4.554309 2.458460 6.242178 2.971875 2.684006 3.299636 3.976396 1.095426 1.781256 0.000000 3.580538 3.788266 2.451690 6.305616 3.842560 3.986636 4.129961 4.722574 1.093257 1.776117 1.778958 0.000000 4.702006 3.521558 1.845548 3.993145 2.884483 3.001839 3.853658 3.117212 2.883953 3.856618 3.020135 3.110269 0.000000 5.600068 4.491328 2.458013 4.719449 3.006097 2.712342 4.003866 3.351345 3.006322 4.014859 2.732370 3.330180 1.095537 0.000000 5.152729 3.629567 2.426155 3.135966 3.112072 3.340730 4.136974 2.949264 3.846101 4.729027 4.011416 4.133697 1.092710 1.788577 0.000000 4.317594 3.672966 2.440382 4.621356 3.853472 4.002350 4.733610 4.139583 3.123763 4.143852 3.377324 2.954715 1.093431 1.785604 1.778219 0.000000 1.850176 3.672614 4.321292 6.642678 6.148085 6.691764 6.487090 6.605151 4.302549 4.702822 5.178910 3.485136 4.592682 5.390385 5.152509 3.827361 0.000000 2.441498 3.811687 4.588703 6.309922 6.409308 6.966900 6.875345 6.711641 4.909133 5.444741 5.727846 4.166646 4.536453 5.408790 4.907862 3.687502 1.093780 0.000000 2.466124 4.624601 5.324692 7.704370 7.134044 7.655842 7.403497 7.642577 5.079060 5.371383 5.933724 4.171510 5.629684 6.366625 6.227478 4.825706 1.095390 1.782796 0.000000 2.450884 3.848222 3.855893 6.655786 5.675538 6.068018 6.079526 6.238745 3.558625 4.097222 4.314263 2.627797 3.981770 4.628635 4.711153 3.180980 1.093481 1.771746 1.782287 0.000000 1.849245 3.632391 4.448097 7.260039 5.858081 6.520294 5.688121 6.510874 3.988202 3.649782 5.017169 3.530957 5.686073 6.373456 6.353487 5.393181 2.885719 3.853668 3.006637 3.140580 0.000000 2.447370 3.804215 3.999417 7.291973 5.343205 5.867326 5.176986 6.130938 3.151974 2.760437 4.108453 2.688677 5.245637 5.781539 6.044311 5.011515 3.139042 4.163553 3.366750 3.002116 1.092982 0.000000 2.464933 4.594336 5.420882 8.211622 6.899598 7.514084 6.756226 7.565308 4.829797 4.534293 5.799579 4.205483 6.500101 7.168958 7.195076 6.070867 3.004614 4.002461 2.714722 3.364480 1.095376 1.782805 0.000000 2.440680 3.749240 4.784849 7.342265 5.949050 6.696761 5.598258 6.560595 4.454162 3.903256 5.488209 4.230624 6.246973 6.945322 6.838421 6.106157 3.853711 4.731802 4.003768 4.165830 1.093706 1.771844 1.783382 0.000000 1.850297 3.582436 5.456712 6.739727 6.978888 7.838952 7.013286 7.234122 5.864346 5.849435 6.932941 5.414514 6.305852 7.282214 6.572811 5.869524 2.869018 3.099493 2.992235 3.846609 2.872519 3.847666 2.996194 3.104245 0.000000 2.468038 4.558558 6.231579 7.784348 7.822401 8.622214 7.843511 8.162678 6.385911 6.345847 7.433204 5.796805 7.022316 7.946994 7.382376 6.478739 2.995303 3.334741 2.705692 4.001504 2.995865 4.001350 2.707121 3.334514 1.095480 0.000000 2.443202 3.723390 5.693491 6.414353 7.227360 8.098679 7.384823 7.344992 6.351873 6.482680 7.385344 5.910291 6.299435 7.333681 6.412961 5.819000 3.102742 2.935044 3.334976 4.130593 3.844563 4.733571 3.997188 4.130599 1.093674 1.783691 0.000000 2.442571 3.694972 5.752299 6.807468 7.076200 8.011477 6.966775 7.290300 6.226183 6.053284 7.318308 5.929574 6.824959 7.803170 7.042072 6.537030 3.842058 4.124464 3.996144 4.734446 3.111967 4.137202 3.346664 2.946685 1.093500 1.784601 1.772668 0.000000 4.280404 2.015199 3.456573 2.481889 3.740751 4.804426 3.819654 3.318356 5.057052 5.134016 5.822835 5.517795 4.482407 5.370297 4.152577 4.952501 5.601043 5.559811 6.544565 5.817919 5.409387 5.621973 6.391228 5.240725 4.967833 6.044151 4.905775 4.765186 0.000000 4.037571 2.364562 4.416008 3.258924 5.053665 6.107049 5.138939 4.687544 5.906283 5.983334 6.786715 6.151344 5.297650 6.300266 4.955523 5.519278 5.386221 5.223431 6.222505 5.858664 5.366171 5.835711 6.206735 5.190410 4.193962 5.287704 3.950040 3.924469 1.421574 0.000000 5.216017 3.044423 4.068489 3.207774 3.777258 4.835793 3.518081 3.336372 5.492189 5.348849 6.177545 6.139585 5.339067 6.066006 5.068064 5.972633 6.700015 6.799750 7.600178 6.854242 5.984468 6.122643 7.016092 5.600917 5.907297 6.953334 6.000988 5.510435 1.415876 2.459444 0.000000 4.778310 3.484543 5.603143 4.403228 6.090788 7.177660 5.971733 5.737158 6.950779 6.850410 7.872617 7.210871 6.657728 7.637881 6.349135 6.885757 6.313442 6.229204 7.011323 6.897801 5.858349 6.462978 6.630168 5.452327 4.520752 5.554616 4.351670 3.930959 2.449631 1.419573 2.824830 0.000000 3.953516 2.602484 4.623719 3.310050 5.508535 6.495487 5.770774 5.134201 6.135879 6.369540 7.008447 6.233138 5.171409 6.231382 4.762421 5.224761 5.006471 4.642137 5.841428 5.549884 5.539302 6.050208 6.278212 5.547200 3.975688 5.040180 3.476016 3.932919 2.187718 1.086970 3.436860 2.164793 0.000000 5.765990 3.938028 5.300827 4.346628 5.062889 6.114532 4.637642 4.683028 6.570156 6.275023 7.324227 7.164059 6.656118 7.413975 6.404843 7.215291 7.420735 7.553849 8.213386 7.716881 6.392153 6.686976 7.355268 5.811921 6.103070 7.117956 6.231368 5.478917 2.418401 2.808335 1.388249 2.424411 3.879486 0.000000 5.762989 3.529580 3.893873 3.324330 3.128715 4.108316 2.777789 2.653253 5.246761 5.089552 5.775478 6.045782 5.172355 5.731845 4.937340 5.958245 7.153728 7.310371 8.089100 7.149270 6.381449 6.339106 7.456373 6.026713 6.690781 7.707152 6.847076 6.355605 2.174421 3.443190 1.084816 3.909619 4.337697 2.153043 0.000000 5.582403 4.127342 5.969758 4.850337 6.095501 7.181640 5.765836 5.737713 7.237100 6.975455 8.105468 7.656268 7.235671 8.117316 6.961940 7.621113 7.258464 7.312908 7.955811 7.745689 6.341654 6.853645 7.181657 5.748350 5.486754 6.481575 5.511752 4.757196 2.812787 2.434637 2.442663 1.386527 3.399318 1.415097 3.427085 0.000000 5.083806 4.206070 6.447660 5.182815 7.089196 8.168708 7.005089 6.747623 7.745303 7.665067 8.707834 7.890308 7.399700 8.424990 7.081015 7.505291 6.530462 6.367480 7.119563 7.249135 6.218316 6.954454 6.852741 5.833027 4.423872 5.379371 4.116110 3.796183 3.431304 2.167826 3.910696 1.087374 2.478338 3.414672 4.995285 2.152421 0.000000 6.623467 4.849278 5.966935 5.142883 5.467274 6.453630 4.878967 5.117390 7.104257 6.695186 7.790317 7.785372 7.403770 8.069027 7.188375 8.038729 8.319144 8.525489 9.087956 8.565734 7.036543 7.268063 8.004282 6.356533 6.993343 7.965920 7.205071 6.302801 3.402575 3.895558 2.140241 3.405314 4.966440 1.087441 2.469769 2.169297 4.309423 0.000000 6.361365 5.130320 7.001197 5.868978 7.089711 8.168596 6.678234 6.748298 8.182910 7.841591 9.065739 8.588912 8.310244 9.188164 8.047825 8.678894 8.080764 8.160233 8.695461 8.628700 6.984293 7.564131 7.751533 6.285904 6.048914 6.967572 6.100860 5.193678 3.898782 3.422346 3.418674 2.150338 4.298358 2.170115 4.314198 1.086103 2.486772 2.492415 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;17,21,25,1;5,9,13,3;4;2/E:(2,3)(4,5);2*(1,2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:39P4PdP4Br0CHHHCHHHCHHHCHHHCHHHCHHHC3CC3C3HC3HC3HHH/rB:s1;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;s2;s2s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3328366 0.2275463 0.1715882 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= 457 457 457 457 457 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 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= 12701 LenP2D= 35861. 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= 456 456 456 456 456 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 -3840.86081555887 -3844.83813127768 -3.977315718806 -3839.04212195008 5.796009327598 -3852.44117253470 -13.399050584622 -3852.97443392113 -0.533261386429 -3853.21852003624 -0.244086115114 -3853.27468780290 -0.056167766658 -3853.27877691897 -0.004089116064 -3853.28034438634 -0.001567467375 -3853.28095177170 -0.000607385361 -3853.28097692153 -0.000025149828 -3853.28099448642 -0.000017564890 -3853.28099483100 -0.000000344580 -3853.28099490118 -0.000000070184 -3853.28099490760 -0.000000006415 -3853.28099490833 -0.000000000734 -3853.28099490847 -0.000000000141 -3853.28099490844 0.000000000035 -3853.28099490847 -0.000000000027 -3853.28099490987 -0.000000001404 -3853.28099490994 -0.000000000070 -3853.28099490999 -0.000000000051 -3853.28099491 22 0.9953e-09 2.0226 3.768012525566e+03 -1.332740484302e+04 3.611687236680e+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= 4.72D+02 1.23D+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= 1.23D+02 1.65D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D+00 1.78D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.76D-03 1.02D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-05 5.68D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.06D-08 1.79D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.65D-11 6.41D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-12 1.95D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.62D-14 3.78D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 3.57D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-16 1.12D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 374.383 27.610 405.302 16.577 21.989 344.723 427.213 36.038 467.141 19.568 27.381 419.322 5.41582143e-01 1.84002192e+00 -1.66741858e+00 3.74383268e+02 2.76098945e+01 4.05301825e+02 1.65769306e+01 2.19894956e+01 3.44723409e+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 0.000422732 0.000065404 -0.000136768 -0.000089549 -0.000146621 0.000332518 -0.000270432 -0.000027120 0.000139406 0.000105753 0.000189791 0.000080483 0.000119739 -0.000116611 -0.000155350 -0.000049975 0.000061786 0.000082411 0.000244895 -0.000033924 0.000015658 -0.000011291 -0.000095687 -0.000019200 0.000036681 0.000028225 -0.000082169 -0.000017696 -0.000008308 0.000121349 0.000004737 0.000015998 0.000031815 0.000021237 -0.000038531 -0.000023190 0.000021702 0.000014793 -0.000066281 0.000001920 0.000004906 -0.000034140 -0.000025318 0.000061381 -0.000044329 0.000032577 0.000057652 0.000031290 -0.000009299 -0.000051372 0.000051683 -0.000004616 0.000030491 0.000051267 0.000020903 0.000083452 0.000048156 -0.000046703 -0.000080534 0.000038609 -0.000045119 0.000005685 0.000072919 -0.000016513 0.000029638 -0.000122113 -0.000036578 -0.000010341 -0.000129727 -0.000069754 0.000069289 0.000098755 -0.000007279 -0.000037685 -0.000015242 -0.000046304 0.000022901 0.000044066 -0.000043753 0.000034677 -0.000006636 -0.000205225 0.000020793 -0.000035804 -0.000126652 0.000243978 -0.000319534 -0.000020615 -0.000111392 0.000006003 -0.000013934 -0.000269723 0.000244093 -0.000066322 -0.000058926 0.000071744 0.000268855 -0.000008179 -0.000054268 0.000020397 0.000016593 0.000026359 -0.000105289 0.000070067 -0.000319120 -0.000005064 0.000048272 -0.000074705 0.000012476 -0.000022435 0.000026659 -0.000006355 -0.000021650 -0.000002138 0.000005031 -0.000036733 0.000025470 0.000422732 0.000107674 (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= 4.40D+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= 9.54D+01 1.46D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 9.52D-01 1.55D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.18D-03 8.59D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-05 4.52D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D-08 1.91D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.33D-11 4.82D-07. 16 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-12 1.03D-07. 16 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.24D-14 3.19D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.50D-16 2.35D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-17 1.19D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.07 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= 4.01D+02 9.05D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D+02 1.22D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D+00 1.43D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.19D-03 7.46D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-05 4.04D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-08 1.82D-05. 21 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.91D-11 6.72D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-12 1.73D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.99D-14 2.21D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.89D-16 1.97D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-16 1.16D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.87 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= 4.38D+02 9.41D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D+02 1.32D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D+00 1.09D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.83D-03 6.98D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-05 3.61D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-08 1.70D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.24D-11 4.93D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D-12 1.59D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.70D-14 4.35D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.86D-16 3.15D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D-16 2.24D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.38 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= 4.56D+02 1.04D+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 1.41D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D+00 1.22D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D-03 7.82D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-05 3.82D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-08 1.53D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 3.40D-11 4.85D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-12 1.67D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.21D-14 1.84D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.41D-16 2.91D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-16 1.26D-09. Inverted reduced A of dimension 729 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.49 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= 4.70D+02 1.13D+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= 1.21D+02 1.44D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.02D-03 8.33D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-05 4.47D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.17D-08 1.47D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-11 7.56D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-12 1.67D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.26D-14 2.70D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.42D-16 2.05D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-16 1.36D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.85 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= 4.76D+02 1.17D+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= 1.27D+02 1.44D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.28D-03 7.60D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-05 3.97D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 2.44D-08 1.66D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-11 6.71D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-12 1.59D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.94D-14 5.25D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-15 6.54D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-16 1.66D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-16 1.29D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.36 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= 4.83D+02 1.22D+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= 1.34D+02 1.43D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D+00 1.24D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 5.61D-03 6.45D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-05 3.50D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.05D-08 1.88D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D-11 8.21D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-12 2.33D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.75D-13 6.48D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-15 4.36D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-16 1.94D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-16 1.14D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 372.85 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= 4.85D+02 1.24D+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= 1.40D+02 1.53D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D+00 1.32D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.02D-03 6.93D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-05 3.71D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.70D-08 1.99D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 8.97D-11 9.42D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.81D-12 2.01D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-13 4.05D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.01D-16 3.16D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-16 1.59D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.28 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= 4.92D+02 1.29D+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= 1.49D+02 1.66D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D+00 1.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.06D-03 7.40D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-05 4.16D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-08 1.93D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.22D-11 8.06D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.55D-12 1.71D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.56D-14 2.48D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.46D-16 2.48D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.86D-17 1.11D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.65 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= 5.03D+02 1.36D+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= 1.59D+02 2.13D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D+00 1.25D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.56D-03 8.80D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D-05 4.49D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.37D-08 1.83D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.71D-11 1.08D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.74D-12 1.64D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.96D-14 2.94D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-16 2.91D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.13D-16 1.64D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D-17 1.22D-09. Inverted reduced A of dimension 742 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.09 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= 5.10D+02 1.41D+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= 1.68D+02 2.60D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.67D+00 1.36D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-03 8.67D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D-05 5.13D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.61D-08 1.92D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.58D-11 6.48D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-12 1.50D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.66D-14 2.38D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.05D-16 2.65D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.39D-16 2.11D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-16 1.11D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 378.95 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= 5.19D+02 1.46D+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= 1.76D+02 2.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D+00 1.50D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.03D-03 9.18D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D-05 5.10D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 4.76D-08 1.99D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 7.89D-11 6.20D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.72D-12 2.12D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-13 3.55D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-15 4.36D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-16 1.56D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.41D-16 1.40D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.19 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= 5.29D+02 1.51D+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= 1.83D+02 3.16D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D+00 1.54D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.53D-03 9.32D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.11D-05 5.11D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D-08 2.05D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.03D-11 7.96D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-12 3.17D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-13 3.49D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.45D-16 3.20D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-16 2.02D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.69D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.12 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= 5.34D+02 1.54D+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= 1.87D+02 3.35D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D+00 1.44D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 7.46D-03 8.94D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.18D-05 5.30D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.27D-08 2.16D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-10 1.07D-06. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.63D-12 2.55D-07. 14 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.35D-13 4.40D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-16 2.40D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-16 1.88D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.31D-16 2.11D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-16 1.53D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.23 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= 5.44D+02 1.60D+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= 1.93D+02 3.60D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D+00 1.42D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 8.30D-03 9.56D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.49D-05 5.65D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D-08 2.20D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.35D-11 8.63D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.43D-12 2.66D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.72D-14 3.47D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.82D-16 3.78D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.02D-16 2.51D-09. 4 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D-16 1.89D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 9.20D-17 1.13D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 9.76D-17 1.15D-09. Inverted reduced A of dimension 745 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.62 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= 5.58D+02 1.66D+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= 1.99D+02 3.85D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D+00 1.56D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.44D-03 1.10D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.99D-05 5.73D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.54D-08 2.23D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-10 1.26D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D-12 2.35D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.90D-14 2.77D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-15 4.84D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.91D-16 2.18D-09. 4 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-16 1.17D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-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 385.04 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= 5.72D+02 1.71D+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= 2.03D+02 4.02D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.29D+00 1.73D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 1.16D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.10D-05 5.22D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.60D-08 1.96D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-10 1.33D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.66D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-13 4.11D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-15 4.94D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.21D-16 2.02D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-16 1.12D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.56 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= 5.74D+02 1.72D+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= 2.01D+02 3.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.26D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 1.25D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.12D-05 4.92D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.56D-08 1.99D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-10 1.08D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.48D-12 1.36D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-13 3.38D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-15 3.82D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.28D-16 2.34D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.99 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= 5.62D+02 1.68D+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= 1.99D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.19D+00 1.57D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.80D-03 1.18D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.08D-05 5.49D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.57D-08 2.36D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.69D-11 7.34D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-12 1.65D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.65D-14 3.29D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.64D-16 3.38D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 1.43D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.31D-16 2.04D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.76 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= 5.73D+02 1.71D+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= 2.02D+02 3.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D+00 1.66D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.29D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.31D-05 5.11D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.75D-08 2.13D-05. 15 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-10 1.26D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-12 1.05D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D-14 2.58D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.67D-16 2.56D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.56D-16 1.52D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-16 1.97D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-16 2.56D-09. Inverted reduced A of dimension 729 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.92 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= 5.74D+02 1.72D+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= 2.08D+02 4.13D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.37D+00 1.72D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-02 1.21D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.40D-05 5.17D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.09D-08 1.99D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-10 9.37D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.93D-12 1.68D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-13 4.26D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.88D-16 2.45D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D-16 2.40D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-16 1.39D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.82 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= 5.82D+02 1.75D+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= 2.09D+02 4.11D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D+00 1.76D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-02 1.31D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.68D-05 4.99D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.47D-08 2.23D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-10 1.14D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D-12 1.54D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.57D-13 4.06D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-15 9.45D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 1.70D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.35D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.38 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= 5.89D+02 1.77D+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= 2.12D+02 4.13D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-02 1.43D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.96D-05 5.28D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.90D-08 2.29D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-10 9.99D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.67D-12 2.76D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.72D-13 3.87D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.10D-16 3.06D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.51D-16 2.25D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.21D-17 1.01D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.78 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= 5.94D+02 1.79D+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= 2.14D+02 4.17D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.66D+00 1.79D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-02 1.44D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.20D-05 5.53D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.15D-08 2.23D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-10 8.02D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.38D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.77D-14 2.75D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.03D-16 2.70D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.62D-16 2.61D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.54D-17 1.11D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.71 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= 5.85D+02 1.76D+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= 2.10D+02 4.08D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.61D+00 1.88D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-02 1.35D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.26D-05 5.49D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.48D-08 2.36D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-10 7.83D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.35D-12 2.10D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-13 4.50D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.78D-16 3.25D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.01D-16 1.68D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-16 1.50D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 9.45D-17 1.08D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.93 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= 5.86D+02 1.76D+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= 2.10D+02 4.09D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D+00 2.03D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-02 1.27D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.92D-05 4.82D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.53D-08 2.52D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 7.77D-07. 14 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-12 1.59D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.95D-14 6.82D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.33D-16 2.62D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D-16 1.91D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.87 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= 5.88D+02 1.77D+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= 2.10D+02 4.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D+00 2.07D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-02 1.22D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D-05 4.71D-04. 95 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.00D-08 2.90D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-10 1.09D-06. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.69D-12 2.24D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-13 3.82D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.82D-16 3.11D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.93D-16 3.15D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.33D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-16 1.41D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 4.75D-17 1.12D-09. Inverted reduced A of dimension 751 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.74 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.89D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+02 3.95D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D+00 2.20D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-02 1.15D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.85D-05 4.88D-04. 95 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.95D-08 3.34D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-10 1.06D-06. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D-12 2.39D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.14D-14 2.76D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.71D-16 2.04D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.87 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= 5.83D+02 1.75D+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= 2.06D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.74D+00 2.25D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-02 1.15D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.35D-05 5.56D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.76D-08 3.35D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-10 1.02D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D-12 3.35D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.80D-13 5.34D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.10D-15 6.77D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-16 2.42D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.01D-16 1.82D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 9.90D-17 1.55D-09. 2 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.84D-16 1.86D-09. 1 vectors produced by pass 14 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.09D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.13 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= 5.81D+02 1.74D+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= 2.07D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.83D+00 2.30D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-02 1.20D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.61D-05 5.93D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.54D-08 3.38D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-10 1.06D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.00D-12 2.04D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-14 2.31D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.96D-16 2.31D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-16 1.88D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.30D-16 1.49D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.76 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= 5.75D+02 1.73D+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= 2.09D+02 3.87D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D+00 2.06D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-02 1.35D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.87D-05 6.05D-04. 96 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 9.43D-08 2.88D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-10 9.90D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D-12 1.29D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-14 2.21D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.98D-16 2.39D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-16 1.50D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 1.39D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-16 1.61D-09. 2 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-16 1.20D-09. Inverted reduced A of dimension 744 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.22 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= 5.69D+02 1.71D+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= 2.07D+02 3.82D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D+00 2.14D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-02 1.54D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.69D-05 6.24D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 9.40D-08 2.63D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-10 8.41D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.44D-12 1.88D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.95D-14 3.22D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.66D-16 2.66D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.67D-16 1.76D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-16 1.32D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.07D-17 1.16D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.68 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= 5.64D+02 1.69D+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= 2.03D+02 3.75D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.75D+00 2.30D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-02 1.58D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.45D-05 6.76D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 9.39D-08 2.81D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-10 9.97D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.34D-12 1.89D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-13 3.34D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-15 4.68D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 1.96D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.79D-17 1.18D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.94 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= 5.61D+02 1.68D+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= 2.03D+02 3.71D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.69D+00 2.34D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-02 1.56D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 5.05D-05 5.89D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 9.10D-08 2.92D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-10 9.83D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.66D-12 1.38D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.68D-14 2.42D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.49D-16 2.46D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.81D-16 1.62D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.45D-09. Inverted reduced A of dimension 726 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.34 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.68D+02 1.71D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D+02 3.72D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D+00 2.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-02 1.07D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.44D-05 5.70D-04. 95 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.76D-08 2.22D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-10 1.05D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.02D-12 2.01D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-13 3.61D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.32D-15 3.95D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.06D-17 1.28D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 8.25D-17 1.07D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.00 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.68D+02 1.71D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.73D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D+00 1.91D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-02 1.04D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.41D-05 5.68D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.00D-08 3.22D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-10 9.60D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.37D-12 2.85D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-13 3.77D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-15 3.36D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.30D-17 1.01D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.90 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.71D+02 1.73D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D+02 3.81D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-02 1.05D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.24D-05 5.26D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.88D-08 3.48D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-10 9.21D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.28D-12 2.85D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D-13 5.78D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-15 5.25D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.91D-16 1.49D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.59 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.74D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.88D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.61D+00 1.89D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.28D-05 5.52D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.17D-08 3.61D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-10 9.78D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-12 2.27D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-13 4.80D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.66D-15 6.30D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-16 1.02D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.37 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D+02 3.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.60D+00 1.90D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.75D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.01D-05 5.35D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.71D-08 2.47D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-10 1.14D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.82D-12 1.68D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.82D-14 3.39D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.38D-16 2.77D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.03D-17 1.03D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.54 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.86D+02 1.78D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D+00 1.80D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.79D-03 1.19D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.78D-05 6.12D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.87D-08 2.32D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.58D-10 1.41D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.72D-12 2.87D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D-13 7.11D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-15 3.58D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-16 2.01D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.70D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-16 1.34D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 5.85D-17 1.52D-09. Inverted reduced A of dimension 743 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.43 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D+02 3.98D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 1.85D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-02 1.00D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.88D-05 5.22D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.25D-08 2.78D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-10 1.09D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.70D-12 2.20D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 3.52D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-15 4.63D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.16D-16 3.24D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.54D-16 1.33D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 7.90D-17 1.18D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.20 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.76D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.12D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 9.93D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.15D-05 5.33D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.81D-08 3.35D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-10 1.03D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.67D-12 2.81D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-13 2.96D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.65D-16 3.05D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.59D-16 1.48D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-16 1.18D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 8.53D-17 1.09D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.01 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+02 3.87D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D+00 1.96D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.78D-05 5.14D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.14D-08 3.15D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-10 1.04D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-12 1.61D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-13 4.74D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.46D-15 4.34D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.37D-16 1.99D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D-16 2.01D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.05 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.83D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.94D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 1.94D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-02 9.90D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.79D-05 5.68D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.00D-08 2.75D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-10 1.06D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.82D-12 3.65D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.68D-13 6.14D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.29D-15 6.64D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.26D-17 1.23D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.50D-16 2.52D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.54 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.81D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D+00 2.01D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-02 1.02D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.89D-05 5.02D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.27D-08 3.07D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-10 9.27D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.36D-12 2.01D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.40D-13 4.95D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-15 5.27D-09. 6 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-16 2.96D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.64D-09. 2 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 1.39D-16 1.30D-09. 1 vectors produced by pass 13 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.44D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.74 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.16D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-02 9.76D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.07D-05 5.21D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.66D-08 3.23D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-10 1.00D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.65D-12 2.45D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-13 4.38D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-15 5.14D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.11D-17 1.04D-09. Inverted reduced A of dimension 727 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.77 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.03D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.46D+00 1.89D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.54D-03 9.81D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.51D-05 5.33D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.63D-08 3.03D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-10 9.47D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-12 1.66D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.71D-14 3.98D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-15 4.60D-09. 5 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D-16 1.63D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.94D-16 1.37D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 7.95D-17 1.06D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.96 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.03D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.87D-05 5.49D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.15D-08 3.07D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-10 1.04D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-12 3.12D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.42D-13 5.27D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.97D-15 6.63D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.61D-16 1.63D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 2.63D-16 1.88D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.05 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.07D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-05 5.27D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.39D-08 3.19D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-10 1.05D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.01D-12 2.85D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-13 4.63D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.70D-15 4.14D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.87D-16 1.70D-09. Inverted reduced A of dimension 727 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.03 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= 5.79D+02 1.76D+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= 2.13D+02 3.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.65D+00 2.12D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-02 9.72D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.12D-05 5.12D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.91D-08 2.56D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-10 1.14D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-12 1.54D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.88D-14 3.02D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.54D-16 4.20D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.63D-16 1.86D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.82 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.71D+02 1.73D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D+02 3.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 2.26D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.05D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-05 5.12D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.34D-08 2.65D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-10 9.69D-07. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-12 1.82D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.73D-14 2.94D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.20D-16 1.85D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.41D-17 1.16D-09. Inverted reduced A of dimension 734 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.27 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.05D+02 3.75D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D+00 2.12D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.03D-05 5.16D-04. 101 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.56D-08 3.40D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-10 9.65D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.17D-12 4.00D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-13 4.26D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.33D-16 3.37D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.75D-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 384.17 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.74D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.85D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D+00 2.26D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-02 1.11D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.42D-05 5.22D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.81D-08 3.48D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.36D-10 9.68D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.78D-12 1.52D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.22D-14 3.56D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 5.67D-16 2.95D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-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 384.22 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= 5.77D+02 1.76D+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= 2.18D+02 4.03D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.62D+00 1.91D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.00D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.11D-05 5.40D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.85D-08 2.40D-05. 20 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-10 9.68D-07. 15 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.27D-12 1.57D-07. 15 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.44D-14 2.27D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.92D-16 2.58D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.31D-16 1.08D-09. Inverted reduced A of dimension 741 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.26 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.76D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 2.03D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 1.00D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.98D-05 4.73D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.64D-08 2.93D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-10 1.03D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.46D-12 2.49D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.42D-14 2.63D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 8.62D-16 2.79D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.21 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-02 1.00D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.10D-05 5.32D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.78D-08 3.11D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-10 1.07D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.28D-12 2.29D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.55D-14 3.94D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-15 5.90D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D-16 1.89D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-16 1.05D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.74 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D+02 3.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.59D+00 2.11D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.09D-05 5.12D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.68D-08 3.01D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-10 1.06D-06. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.99D-12 2.15D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.03D-14 2.95D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.93D-16 2.25D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.62D-16 1.70D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.23D-16 1.07D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.52 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.81D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.95D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 1.89D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-02 1.02D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.75D-05 5.95D-04. 100 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.97D-08 3.09D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-10 1.01D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.34D-12 3.36D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.86D-13 4.62D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.98D-15 6.60D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.52D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.68 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= 5.51D+02 1.68D+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= 2.04D+02 3.73D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-02 9.87D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.67D-05 5.62D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.90D-08 3.06D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-10 1.16D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-12 3.42D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.89D-14 3.75D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.63D-16 2.42D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.49D-16 3.78D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.42D-16 1.59D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 7.92D-17 1.06D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.15 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= 5.58D+02 1.69D+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= 2.05D+02 3.71D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D+00 2.10D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-02 9.09D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.02D-05 5.19D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.64D-08 3.55D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-10 1.03D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.05D-12 3.82D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-13 4.82D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-15 4.45D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.91D-16 2.01D-09. Inverted reduced A of dimension 725 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.69 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= 5.64D+02 1.71D+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= 2.08D+02 3.82D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 1.96D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 8.91D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.70D-05 5.25D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.07D-08 3.21D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.27D-10 9.84D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.53D-12 3.93D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D-13 6.26D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.53D-15 4.10D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.96D-16 1.71D-09. Inverted reduced A of dimension 727 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.39 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.74D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D+02 3.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.49D+00 2.08D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.89D-03 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.75D-05 5.39D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.97D-08 2.98D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-10 9.90D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.30D-12 3.09D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.85D-13 3.92D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.07D-15 5.72D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 3.46D-16 1.89D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-16 1.01D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.06 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= 5.78D+02 1.76D+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= 2.13D+02 3.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D+00 2.13D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-02 9.84D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-05 5.20D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.06D-08 2.66D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-10 1.15D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.37D-12 2.26D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-13 5.81D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-15 3.18D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.43D-16 1.55D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.79 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D+02 3.88D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.51D+00 1.99D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.86D-03 9.91D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.69D-05 5.61D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.92D-08 3.00D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.38D-10 1.01D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D-12 3.00D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.32D-13 4.84D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D-15 5.01D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.09D-17 1.56D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.32D-17 1.13D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.73 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.83D+02 1.78D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.99D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 2.00D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.92D-03 9.71D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.72D-05 5.35D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.95D-08 2.49D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-10 1.12D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.62D-12 2.21D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-13 3.88D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.28D-15 4.29D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.33D-16 1.20D-09. 3 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-16 1.51D-09. Inverted reduced A of dimension 740 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.66 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D+00 2.01D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.84D-05 5.32D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.20D-08 2.96D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-10 1.01D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.45D-12 1.92D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-14 2.85D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.23D-16 3.05D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-16 1.23D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.21 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.80D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 2.03D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-02 9.78D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.83D-05 5.31D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.32D-08 2.45D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-10 1.16D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.44D-12 1.25D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D-14 1.64D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.18D-16 2.61D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-16 1.31D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.89 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.72D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D+00 2.22D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.06D-02 1.08D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.27D-05 4.86D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.33D-08 2.86D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-10 9.27D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.66D-12 2.09D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.83D-14 3.24D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D-16 2.29D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 6.57D-17 1.08D-09. Inverted reduced A of dimension 729 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.32 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.14D+02 3.99D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 2.11D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.73D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.89D-05 5.02D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.39D-08 2.35D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-10 1.07D-06. 13 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.35D-12 2.76D-07. 13 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 3.64D-14 2.55D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.92D-16 1.90D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.45D-16 1.35D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.17 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.70D+02 1.73D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.83D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.22D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.20D-05 5.71D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.14D-08 2.87D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-10 9.11D-07. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D-12 1.94D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.11D-14 4.03D-08. 11 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.43D-16 1.98D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 7.58D-17 1.00D-09. Inverted reduced A of dimension 739 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.56 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.15D+02 4.00D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 1.97D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.92D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.99D-05 5.23D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.62D-08 2.53D-05. 19 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.24D-10 1.08D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.34D-12 2.23D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.91D-14 3.02D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-15 4.08D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.00D-16 1.58D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.22D-17 1.33D-09. Inverted reduced A of dimension 737 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.60 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.71D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.82D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.56D+00 2.13D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.05D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.16D-05 4.81D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.05D-08 2.98D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.21D-10 9.76D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.94D-12 2.51D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.63D-14 3.79D-08. 4 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.18D-16 2.38D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.69D-17 2.17D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.73D-17 1.26D-09. Inverted reduced A of dimension 729 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.71 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D+02 3.96D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 2.08D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.86D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-05 5.19D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.57D-08 2.64D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-10 1.12D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.76D-12 1.53D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.64D-14 2.62D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 3.80D-16 2.59D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 5.24D-16 2.39D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 3.78D-17 1.29D-09. Inverted reduced A of dimension 735 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.54 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.75D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D+02 3.88D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.60D+00 2.21D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-02 1.07D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.40D-05 5.20D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 8.63D-08 2.99D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-10 9.20D-07. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.25D-12 1.57D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 5.08D-14 2.11D-08. 3 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.79D-16 2.22D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.14D-16 1.44D-09. Inverted reduced A of dimension 727 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.86 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= 5.74D+02 1.74D+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= 2.11D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D+00 2.25D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-02 9.37D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.11D-05 5.60D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.81D-08 2.62D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.29D-10 1.15D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 8.04D-12 3.90D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.06D-13 4.53D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-15 3.76D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 8.89D-17 1.01D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.54D-17 1.07D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.15 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.82D+02 1.77D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 1.99D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.92D-03 9.71D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.65D-05 6.08D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-08 2.67D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.16D-10 1.04D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 6.71D-12 3.25D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D-13 4.17D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.64D-15 3.92D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.52D-16 1.62D-09. Inverted reduced A of dimension 738 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.60 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D+02 1.74D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.79D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.52D+00 2.10D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.88D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.90D-05 5.48D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.37D-08 3.24D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-10 9.22D-07. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D-12 2.11D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.22D-13 4.39D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.58D-16 3.50D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.78D-16 1.66D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 5.55D-17 1.12D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.03 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D+00 1.95D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.83D-03 9.76D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.58D-05 5.24D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.63D-08 2.67D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.25D-10 1.09D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 5.73D-12 3.70D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 4.79D-13 8.41D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 7.66D-15 9.63D-09. 1 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 9.47D-17 1.22D-09. Inverted reduced A of dimension 730 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.07 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.60D+02 1.70D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.04D+02 3.76D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D+00 1.91D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 8.71D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D-05 5.80D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.52D-08 3.34D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-10 9.72D-07. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.85D-12 2.68D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.11D-13 3.73D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D-15 4.45D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-16 1.44D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.84 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.68D+02 1.73D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D+02 3.90D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.50D+00 2.12D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 9.99D-03 9.42D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.66D-05 5.67D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.72D-08 2.47D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-10 1.10D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.74D-12 3.58D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D-13 5.31D-08. 8 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.87D-15 4.27D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-16 1.54D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.69 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.75D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.53D+00 1.98D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 1.02D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.88D-05 5.24D-04. 99 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.33D-08 3.24D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.12D-10 1.04D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-12 1.98D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 8.76D-14 2.83D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 9.04D-16 3.60D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.77D-16 1.49D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 4.84D-17 1.06D-09. Inverted reduced A of dimension 733 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.29 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.77D+02 1.75D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.54D+00 1.99D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 1.03D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.96D-05 5.30D-04. 98 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.50D-08 3.31D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-10 1.00D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.08D-12 1.51D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.34D-13 4.86D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.66D-15 4.15D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.47D-16 1.73D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 6.65D-17 1.25D-09. Inverted reduced A of dimension 732 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.00 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.91D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.04D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 1.02D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.02D-05 5.31D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.59D-08 3.28D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-10 1.04D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-12 1.93D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 9.10D-14 2.76D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.12D-16 3.08D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-16 1.62D-09. 2 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 7.95D-17 1.24D-09. 1 vectors produced by pass 12 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D-16 2.14D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.28 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.78D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.92D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D+00 2.10D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.01D-02 9.97D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.88D-05 5.32D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.21D-08 2.81D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-10 1.07D-06. 11 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 3.63D-12 2.32D-07. 11 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 2.11D-13 5.96D-08. 10 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 2.97D-15 7.57D-09. 4 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 2.43D-16 1.65D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.19 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.97D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.99D-05 5.20D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.43D-08 2.98D-05. 18 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.19D-10 1.06D-06. 10 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 4.09D-12 2.30D-07. 10 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.08D-13 3.44D-08. 7 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.37D-15 4.16D-09. 2 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-16 1.15D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-16 1.10D-09. Inverted reduced A of dimension 731 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.11 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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.58D+00 2.08D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.03D-02 9.98D-03. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.00D-05 5.18D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.46D-08 3.00D-05. 17 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-10 1.07D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.94D-12 2.19D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 7.88D-14 2.92D-08. 5 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 6.38D-16 2.34D-09. Inverted reduced A of dimension 729 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Closed 1 1 1 -3853.28811820043 -3853.28812222473 -0.000004024301 -3853.28812221580 0.000000008933 -3853.28812224188 -0.000000026081 -3853.28812224657 -0.000000004689 -3853.28812224742 -0.000000000859 -3853.28812224743 -0.000000000003 -3853.28812224746 -0.000000000036 -3853.28812224741 0.000000000055 -3853.28812224743 -0.000000000021 -3853.28812225 10 0.4353e-08 2.0227 3.767940013184e+03 -1.327264302326e+04 3.584346762771e+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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.09D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 2.08D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.95D-05 5.12D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.35D-08 2.94D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.18D-10 1.10D-06. 12 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.39D-12 2.20D-07. 12 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 6.49D-14 2.37D-08. 9 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 4.50D-16 2.73D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-16 1.48D-09. 1 vectors produced by pass 11 Test12= 3.15D-14 1.00D-09 XBig12= 1.07D-16 1.21D-09. Inverted reduced A of dimension 736 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 443.608 -16.609 399.124 5.290 17.789 310.255 508.360 -9.410 451.220 3.955 22.041 382.481 (Enter /opt/G09/g09/l716.exe) Rotating derivatives to standard orientation. PT3023761.700S 2010-12-21T21:18:43.000+01:00 -482.61081 -77.10494 -77.10028 -61.69444 -56.26296 -56.26148 -56.26136 -10.23116 -10.19634 -10.19533 -10.19415 -10.19199 -10.19065 -10.19053 -10.19020 -10.18865 -10.18628 -10.18494 -10.18356 -8.46344 -6.58183 -6.57814 -6.47479 -6.46958 -6.46938 -4.74373 -4.74353 -4.74070 -4.74007 -4.74003 -4.73643 -3.45262 -2.59514 -2.59380 -2.59364 -2.58952 -2.58951 -2.14088 -2.13210 -2.10991 -0.85516 -0.77818 -0.77572 -0.74990 -0.74722 -0.70417 -0.70315 -0.70137 -0.69891 -0.67609 -0.60846 -0.59470 -0.55415 -0.54965 -0.51259 -0.45829 -0.45493 -0.45198 -0.44711 -0.44063 -0.43769 -0.43518 -0.43380 -0.42578 -0.41350 -0.41140 -0.40871 -0.40776 -0.39834 -0.39595 -0.39092 -0.38816 -0.35456 -0.34871 -0.34812 -0.34601 -0.34354 -0.33728 -0.32223 -0.30328 -0.28233 -0.26948 -0.25805 -0.25627 -0.24973 -0.24255 -0.23502 -0.22216 -0.19115 -0.07728 -0.02093 -0.01723 -0.01248 -0.00243 0.00461 0.00588 0.02005 0.02209 0.02601 0.02884 0.03061 0.03390 0.03890 0.04198 0.04811 0.05124 0.05412 0.05587 0.05741 0.06295 0.06664 0.06806 0.07642 0.08129 0.08161 0.08519 0.08782 0.09166 0.09498 0.09711 0.09749 0.09991 0.10646 0.10740 0.11293 0.11494 0.11881 0.12044 0.12212 0.12521 0.12842 0.13039 0.13279 0.13315 0.13975 0.14220 0.14559 0.14672 0.14956 0.15204 0.15268 0.15898 0.16127 0.16351 0.16675 0.16927 0.17111 0.17602 0.17984 0.18203 0.18280 0.19071 0.19353 0.19948 0.20180 0.20237 0.21121 0.21517 0.21747 0.22082 0.22509 0.22573 0.23128 0.23672 0.24349 0.24666 0.25188 0.25269 0.25843 0.26057 0.26999 0.27483 0.27736 0.28033 0.28268 0.28772 0.28993 0.29411 0.30189 0.30814 0.31428 0.32251 0.32452 0.32803 0.33041 0.33572 0.34223 0.34528 0.34900 0.35192 0.36058 0.36490 0.37083 0.38066 0.39578 0.40542 0.41373 0.42419 0.43182 0.44952 0.48614 0.49421 0.50516 0.51789 0.52411 0.52996 0.53765 0.54721 0.55534 0.56214 0.57271 0.57550 0.59583 0.61029 0.61411 0.62084 0.63830 0.65930 0.68114 0.68504 0.69065 0.69453 0.70166 0.71500 0.72148 0.72810 0.73535 0.73810 0.74492 0.75098 0.75711 0.76929 0.77532 0.77854 0.78878 0.79563 0.80027 0.80735 0.81493 0.81810 0.82766 0.83361 0.83757 0.84617 0.85316 0.85345 0.85982 0.87062 0.87741 0.88714 0.89399 0.90090 0.90203 0.90576 0.90900 0.92870 0.93604 0.93755 0.95115 0.95831 0.96661 0.97564 0.97724 0.98196 0.98490 0.99261 1.00015 1.00178 1.00542 1.00865 1.02528 1.02673 1.03028 1.03583 1.04093 1.05425 1.06657 1.06829 1.07325 1.09238 1.10116 1.11369 1.12581 1.14181 1.16002 1.17024 1.18272 1.18538 1.19175 1.19732 1.21525 1.21956 1.22206 1.23243 1.25328 1.26967 1.30628 1.31622 1.33443 1.36806 1.38131 1.39302 1.40124 1.40539 1.41912 1.42418 1.43323 1.43760 1.44683 1.45697 1.46898 1.47102 1.48217 1.49885 1.51024 1.52586 1.55542 1.60408 1.63116 1.65476 1.66404 1.71267 1.74760 1.78022 1.78754 1.79055 1.82930 1.90791 1.92616 1.95624 1.98232 2.00309 2.02559 2.02783 2.02895 2.03336 2.03509 2.03836 2.04016 2.04233 2.04593 2.05053 2.06272 2.08922 2.09424 2.09538 2.09760 2.10176 2.10394 2.10789 2.11917 2.13149 2.13234 2.13864 2.14097 2.14267 2.14880 2.17190 2.19958 2.21106 2.22358 2.23713 2.28103 2.32449 2.33964 2.34095 2.34685 2.34962 2.35462 2.35860 2.36678 2.37699 2.38392 2.38655 2.38814 2.39042 2.39377 2.40235 2.41646 2.42954 2.46951 2.50641 2.52542 2.54023 2.56290 2.59032 2.60619 2.62931 2.63060 2.65306 2.65410 2.66034 2.66399 2.66528 2.67058 2.73230 2.76613 2.78471 2.80088 2.80549 2.81083 2.81750 2.83713 2.83863 2.84500 2.84930 2.85290 2.85656 2.85906 2.86758 2.89397 2.96084 3.04988 3.18213 3.23963 3.24750 3.24834 3.25479 3.25940 3.26215 3.28731 3.30239 3.31558 3.42851 3.43296 3.43626 3.44191 3.44555 3.45096 3.45159 3.45456 3.45979 3.46306 3.46509 3.46955 3.47463 3.53162 3.87863 8.91800 39.86316 40.07645 40.29736 51.44559 1-A. 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 -0.010874 0.599256 0.445966 -0.513459 -0.605139 0.173540 0.181552 0.206318 -0.581626 0.185543 0.180479 0.175947 -0.594196 0.175240 0.201477 0.178853 -0.543935 0.185889 0.178039 0.175040 -0.570087 0.178073 0.178326 0.186061 -0.561806 0.174976 0.184513 0.186474 -0.765617 0.027902 -0.038574 -0.071925 0.164163 -0.066863 0.141096 -0.146934 0.135614 0.135908 0.134789 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 -0.010874 0.599256 0.445966 -0.513459 -0.043729 -0.039658 -0.038626 -0.004967 -0.027626 -0.015843 -0.765617 0.192066 0.102522 0.063689 0.069045 -0.012145 0.00000 1-A. 5.14061563e+00 -1.08363248e-01 1.37863188e+00 4.43608254e+02 -1.66087403e+01 3.99123665e+02 5.28976202e+00 1.77892280e+01 3.10255092e+02 -135.0360 -12.7748 -6.9570 -3.3230 -0.0041 0.0053 0.0069 19.6505 36.7453 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -135.0322 18.4743 35.6081 46.1888 54.4526 55.9916 66.8222 81.3672 95.2144 115.0979 128.9083 147.9109 153.3924 168.4325 171.7195 184.1757 192.3550 197.4853 206.4810 223.7340 228.4832 231.8071 236.4819 255.6187 256.6530 258.4227 262.5303 294.5000 328.1047 337.7616 418.8527 460.0894 597.8931 611.4390 654.5474 658.5096 701.9633 714.9975 718.7065 720.5711 723.0249 723.4775 786.4673 809.0926 811.6062 858.3139 863.6324 865.3129 867.0290 869.9363 955.1954 958.8443 969.3290 971.8261 972.3212 976.2706 976.6860 979.6945 987.0086 989.1860 1026.0020 1077.1100 1173.6259 1181.1624 1292.2109 1319.5914 1323.8248 1326.9919 1329.0552 1343.3771 1345.0478 1350.9516 1439.0875 1452.4783 1454.8686 1458.2099 1459.2311 1460.0431 1462.8810 1464.7000 1465.8691 1468.7839 1469.7114 1473.8802 1478.6108 1485.9705 1558.4483 1601.2211 3043.4911 3044.6007 3044.7063 3044.9942 3046.6454 3047.2592 3128.4906 3130.3429 3130.3753 3131.1294 3131.8203 3132.1104 3142.2943 3143.7520 3144.5094 3146.5368 3150.8860 3152.4514 3173.5634 3179.0202 3188.7724 3203.2285 3214.5981 9.4061 4.6709 3.5969 4.0789 3.8520 3.5665 6.6615 6.7793 5.1674 4.0537 3.4137 3.2053 3.3086 3.7839 2.4519 1.2345 2.5051 1.4726 1.0397 1.2362 1.1268 2.2479 1.2345 2.5274 2.2174 2.3571 2.3883 5.7476 3.3284 3.3851 3.1233 4.0507 6.4323 5.2377 4.2456 4.2137 1.5088 4.3779 4.3110 3.8689 2.6740 4.3268 1.2520 1.1609 1.1615 1.3429 1.2206 1.2305 1.2318 1.2338 2.3391 1.9185 1.3798 1.3864 1.3746 1.3808 1.4477 2.7035 1.3934 1.7178 2.1193 1.6336 1.0847 1.1478 1.6049 1.2102 1.2105 1.2085 1.2068 1.4222 2.9632 1.1959 1.8935 1.0518 1.0533 1.0493 1.2136 1.4667 1.0809 1.0513 1.0505 1.0517 1.0491 1.0541 1.0446 1.0467 4.7222 4.8263 1.0337 1.0337 1.0338 1.0337 1.0340 1.0340 1.1029 1.1027 1.1028 1.1029 1.1027 1.1030 1.1038 1.1033 1.1029 1.1029 1.1041 1.1035 1.0847 1.0874 1.0903 1.0953 1.0925 0.1010 0.0009 0.0027 0.0051 0.0067 0.0066 0.0175 0.0264 0.0276 0.0316 0.0334 0.0413 0.0459 0.0632 0.0426 0.0247 0.0546 0.0338 0.0261 0.0365 0.0347 0.0712 0.0407 0.0973 0.0861 0.0927 0.0970 0.2937 0.2111 0.2275 0.3228 0.5052 1.3548 1.1537 1.0717 1.0765 0.4380 1.3186 1.3120 1.1836 0.8236 1.3343 0.4563 0.4477 0.4508 0.5829 0.5364 0.5428 0.5456 0.5501 1.2574 1.0392 0.7638 0.7715 0.7657 0.7754 0.8137 1.5288 0.7998 0.9903 1.3144 1.1166 0.8803 0.9435 1.5790 1.2416 1.2499 1.2538 1.2560 1.5122 3.1585 1.2860 2.3104 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-0.0635165 -0.0517278 -0.0454005 0.0192665 -0.0731089 -0.0633303 -0.0676813 -0.0008228 -0.4850181 0.0001656 0.1160613 -0.167426 -0.3141806 0.0961797 0.1646025 0.0257917 -0.2747286 -0.2671834 -0.0195771 0.1605647 0.0845782 0.0713628 -0.0228419 0.1188493 0.0163556 0.0594389 0.0972701 0.0507224 -0.0364236 0.0224409 0.0443384 0.070547 -0.0344806 0.0596697 -0.0618551 0.0760836 -0.0196079 -0.0525735 -0.0493886 -0.0532033 -0.0618033 -0.0440522 -0.0790187 0.0604693 0.7259026 0.1858974 -0.8160623 0.2727705 1.4579244 0.4287659 -1.2646855 0.2252458 2.1692946 -0.4148867 0.160726 0.2877584 -0.4439637 -0.8008684 0.1162815 -0.0692814 -0.2149627 -0.0749664 0.1142332 -0.0396362 -0.1564974 -0.1371767 -0.5522286 -0.1917919 0.1237708 -0.2745603 -0.5267527 0.1572881 -0.0433361 0.1085108 0.1077325 0.2402835 0.0684362 0.4444165 0.4673822 -0.2263855 0.210189 0.0743043 -0.1639391 0.0955177 0.1594631 -0.09969 -0.1622964 -0.1267118 0.115425 0.0690576 -0.2844206 0.0490079 -0.2473788 0.2135914 0.3771442 0.2098453 0.0801617 -0.1223319 0.0061322 0.066726 -0.0596696 0.149339 0.0644315 -0.0447276 -0.0603512 0.0058666 0.1955708 -0.3535271 -0.027067 0.1576023 -0.0638982 -0.239255 0.008004 -0.1677673 -0.0476282 -0.0706225 -0.0130033 0.1556934 -0.0408527 0.0901052 -0.0726096 0.0141074 -0.0705084 -0.0337383 0.095768 -0.0361546 -0.0509618 -0.1451181 -0.0554988 0.0233803 -0.067398 -0.1696042 -0.098362 0.077802 0.1194749 0.0326964 -0.0417799 0.0205536 -0.096045 -0.1351006 -0.0681852 -0.1709731 0.1186072 380.3891982|34.0216422|417.8357634|-55.3731196|0.5890504|354.7620485 -0.000000692 -0.000001064 -0.000002953 0.000000581 0.000001120 -0.000000936 0.000001044 -0.000000042 0.000001462 0.000004786 0.000000195 0.000002923 0.000001108 0.000000647 0.000005006 0.000001175 0.000000982 0.000005557 -0.000000869 0.000001169 0.000005093 0.000001979 0.000001136 0.000005217 -0.000000404 0.000000340 0.000001556 -0.000002038 0.000000699 0.000001792 0.000000215 0.000000546 0.000002452 -0.000000491 -0.000000108 0.000000035 0.000003737 -0.000000188 0.000001815 0.000004202 0.000000225 0.000002806 0.000005016 -0.000000203 0.000002299 0.000004128 -0.000000364 0.000000186 0.000000592 -0.000000948 -0.000004736 0.000002248 -0.000001194 -0.000004892 0.000000040 -0.000001130 -0.000006176 0.000001039 -0.000001179 -0.000003909 -0.000003311 -0.000000152 -0.000003105 -0.000003091 -0.000000156 -0.000002060 -0.000004002 -0.000000531 -0.000004869 -0.000004567 0.000000094 -0.000002570 -0.000001323 -0.000000855 -0.000005258 -0.000002052 -0.000001128 -0.000006638 0.000000093 -0.000001112 -0.000005577 -0.000002520 -0.000000648 -0.000004619 0.000001074 -0.000000403 0.000001938 0.000001427 -0.000000024 0.000000952 -0.000000992 0.000000494 0.000003413 -0.000000464 0.000000070 -0.000000076 0.000002266 -0.000000452 -0.000000703 -0.000001763 0.000000937 0.000003430 -0.000000613 0.000001188 0.000004996 -0.000001606 0.000000487 0.000001607 -0.000000311 -0.000000227 -0.000001427 -0.000002837 0.000001215 0.000004594 -0.000002803 0.000000563 0.000001375 392.39992199999983 AuxInfo=1/0/N:36,32,34,30,31,29;17,21,25,1;5,9,13,3;4;2/E:(2,3)(4,5);2*(1,2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:39P4PdP4Br0CHHHCHHHCHHHCHHHCHHHCHHHC3CC3C3HC3HC3HHH/rB:s1;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;s2;s2s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2085 MBESORA title EM64L-G09RevA.02 111 C1[X(C12H23BrP2Pd)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 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;17,21,25,1;5,9,13,3;4;2/E:(2,3)(4,5);2*(1,2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:39P4PdP4Br0CHHHCHHHCHHHCHHHCHHHCHHHC3CC3C3HC3HC3HHH/rB:s1;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;s2;s2s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; title Redundant internal coordinates taken from checkpoint file: 0 1 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 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 2.1917710291 0.020569995 -1.0541928175 -2.2618864527 -2.8921629388 -3.3132918999 -3.1743860565 -3.2916249224 -0.6022574943 -0.8041202019 -1.1835954926 0.4611949438 -0.7885552215 -1.332978047 -1.142131504 0.2787145164 3.2484211682 3.4169183044 4.2155926675 2.7424796497 2.2201707889 1.6698933747 3.2476744778 1.7325601404 3.3246229509 4.287539663 3.4939467299 2.8585702548 -1.3832564013 -0.2913858362 -2.4897690222 -0.3017250225 0.4388358256 -2.4596357992 -3.335670328 -1.3681402262 0.511377201 -3.2852894076 -1.3800335886 0.4938777438 0.0311408501 2.1164218654 -0.5124992724 2.0731235093 3.0789276933 1.6658843271 1.4259243027 3.3802497143 2.9869526695 4.2972894351 3.6235595489 3.026232391 3.9769177303 2.4018706306 3.2207975974 1.7779531964 1.5016960895 1.8696925816 2.7471480514 1.0133073556 1.9497199408 1.1524362298 0.2474441351 -0.9690187778 -0.7207432647 -1.3084955762 -1.7851534131 -1.2858575655 -2.175025854 -1.6803238831 -3.4356776445 -1.9966147709 -2.9118410107 -1.0131506399 -3.7973970083 -4.1336308333 -3.1912974854 -4.7655645891 -1.177972791 -0.233833629 -0.1512476021 2.5512067474 -0.2958619524 -0.1906151845 -1.2709869191 0.4885822977 -1.4237390058 -2.4240526672 -1.2786759763 -1.3524638578 1.4323335491 1.4307323625 2.2564516397 1.5689783767 -0.3669286911 0.6778901437 -0.872935091 -0.3865657454 -2.9525411998 -3.0747561082 -3.3057093517 -3.5623626751 -1.1913096755 -1.6509034918 -0.1655378581 -1.7502919785 0.3626690731 0.5577876455 -0.4277304565 -0.0947741458 1.3429304533 -1.0678023573 -0.5548366925 -0.9037081105 0.0899098225 -1.7179770237 -1.3957758736 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 -12.9400000 -237.3600000 -12.9400000 -24.5000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (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 2.4124 1.8502 1.8492 1.8503 2.3474 3.6416 2.0152 1.8442 1.8495 1.8455 2.4819 1.0955 1.0938 1.0926 1.0936 1.0954 1.0933 1.0955 1.0927 1.0934 1.0938 1.0954 1.0935 1.093 1.0954 1.0937 1.0955 1.0937 1.0935 1.4216 1.4159 1.4196 1.087 1.3882 1.0848 1.3865 1.0874 1.4151 1.0874 1.0861 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 39 118.3967 116.3125 113.7162 102.5296 101.6665 101.8739 104.8001 153.1315 150.2473 79.557 104.5481 115.6389 118.0952 113.7167 101.866 102.8449 102.6102 110.7349 109.6218 108.783 109.1659 109.5319 108.9772 109.7828 110.5645 110.1765 108.9188 108.6153 108.7404 110.7942 108.5957 109.5993 109.642 109.3189 108.86 109.3553 111.0932 110.0614 109.0503 108.1976 109.0263 109.8903 111.0683 109.3611 109.1108 108.2478 109.1097 111.2234 109.4777 109.4404 109.1323 109.2273 108.2864 85.0864 124.142 110.2293 107.6022 120.1729 119.1285 120.8282 118.8617 119.181 120.2288 120.5626 120.3627 119.1102 120.4487 121.2262 119.1541 119.6136 119.844 120.3513 119.7923 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 54.6596 -41.4643 -135.0175 -68.1919 -164.3158 102.1311 173.9067 77.7828 -15.7704 57.8813 178.2987 -60.8475 -172.5994 -52.182 68.6717 -67.4634 52.954 173.8078 61.9915 -177.1789 -56.6996 -68.8056 52.0239 172.5032 -173.7811 -52.9515 67.5278 178.5384 -60.7784 57.7612 -53.0646 67.6186 -173.8419 52.5864 173.2696 -68.1908 150.7216 29.7397 -90.5805 -56.4679 -177.4498 62.23 -24.3344 -145.3163 94.3634 26.3079 -97.1428 -163.3579 73.1914 176.7775 -62.7152 56.3569 -53.8304 66.6769 -174.2511 52.2341 172.7413 -68.1866 59.0813 179.277 -60.495 -68.7525 51.4432 171.6712 -175.0 -54.8043 65.4237 -178.3701 -57.8969 60.9088 -52.5731 67.9001 -173.2942 52.9201 173.3934 -67.8009 -124.3494 68.2125 128.5837 -38.8544 2.6365 -164.8015 102.3462 -75.7543 -130.75 51.1496 -3.5883 178.3112 -0.4667 -177.2618 167.2202 -9.5748 2.4005 -176.6964 -179.5055 1.3975 -0.7313 -179.4497 176.0206 -2.6978 -0.2465 178.4792 178.8464 -2.4279 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-07 2 2 Internal Forces: Max 0.000001243 RMS 0.000000231 saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. -0.01121 0.00132 0.00143 0.00160 0.00188 0.00220 0.00240 0.00257 0.00377 0.00574 0.00706 0.01087 0.01145 0.01285 0.01633 0.01654 0.01773 0.01850 0.01894 0.01951 0.02271 0.02293 0.02520 0.02835 0.03117 0.03670 0.03862 0.03922 0.03944 0.03967 0.04051 0.04082 0.04108 0.04130 0.04155 0.04163 0.04168 0.04213 0.04784 0.05040 0.05347 0.06294 0.06625 0.06869 0.07018 0.07179 0.07260 0.08426 0.10210 0.10540 0.10712 0.10850 0.10853 0.10887 0.10940 0.11132 0.11135 0.11201 0.11225 0.11290 0.11729 0.12056 0.12090 0.12097 0.12163 0.12274 0.12484 0.13766 0.13901 0.14483 0.14524 0.14613 0.14706 0.17696 0.18032 0.19177 0.20222 0.20349 0.20413 0.20578 0.21286 0.21449 0.28175 0.33751 0.33758 0.33763 0.33776 0.33822 0.33849 0.34217 0.34255 0.34284 0.34312 0.34362 0.34388 0.34691 0.34739 0.34771 0.34780 0.34807 0.34828 0.34967 0.35516 0.35818 0.36064 0.36329 0.37357 0.38710 0.41787 0.46264 0.49130 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 R6 D83 D78 D84 1 0.69476 0.27461 0.22506 -0.22011 0.21542 D77 D2 D80 D8 D85 Angle between quadratic step and forces= 69.35 degrees. 1 2 0.00013349 0.00000001 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000467 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.716914e-10 Optimization completed. -- Stationary point found. 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 2.4124 1.8502 1.8492 1.8503 2.3474 3.6416 2.0152 1.8442 1.8495 1.8455 2.4819 1.0955 1.0938 1.0926 1.0936 1.0954 1.0933 1.0955 1.0927 1.0934 1.0938 1.0954 1.0935 1.093 1.0954 1.0937 1.0955 1.0937 1.0935 1.4216 1.4159 1.4196 1.087 1.3882 1.0848 1.3865 1.0874 1.4151 1.0874 1.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 118.3967 116.3125 113.7162 102.5296 101.6665 101.8739 104.8001 153.1315 150.2473 79.557 104.5481 115.6389 118.0952 113.7167 101.866 102.8449 102.6102 110.7349 109.6218 108.783 109.1659 109.5319 108.9772 109.7828 110.5645 110.1765 108.9188 108.6153 108.7404 110.7942 108.5957 109.5993 109.642 109.3189 108.86 109.3553 111.0932 110.0614 109.0503 108.1976 109.0263 109.8903 111.0683 109.3611 109.1108 108.2478 109.1097 111.2234 109.4777 109.4404 109.1323 109.2273 108.2864 85.0864 124.142 110.2293 107.6022 120.1729 119.1285 120.8282 118.8617 119.181 120.2288 120.5626 120.3627 119.1102 120.4487 121.2262 119.1541 119.6136 119.844 120.3513 119.7923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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 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 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 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 54.6596 -41.4643 -135.0175 -68.1919 -164.3158 102.1311 173.9067 77.7828 -15.7704 57.8813 178.2987 -60.8475 -172.5994 -52.182 68.6717 -67.4634 52.954 173.8078 61.9915 -177.1789 -56.6996 -68.8056 52.0239 172.5032 -173.7811 -52.9515 67.5278 178.5384 -60.7784 57.7612 -53.0646 67.6186 -173.8419 52.5864 173.2696 -68.1908 150.7216 29.7397 -90.5805 -56.4679 -177.4498 62.23 -24.3344 -145.3163 94.3634 26.3079 -97.1428 -163.3579 73.1914 176.7775 -62.7152 56.3569 -53.8304 66.6769 -174.2511 52.2341 172.7413 -68.1866 59.0813 179.277 -60.495 -68.7525 51.4432 171.6712 -175.0 -54.8043 65.4237 -178.3701 -57.8969 60.9088 -52.5731 67.9001 -173.2942 52.9201 173.3934 -67.8009 -124.3494 68.2125 128.5837 -38.8544 2.6365 -164.8015 102.3462 -75.7543 -130.75 51.1496 -3.5883 178.3112 -0.4667 -177.2618 167.2202 -9.5748 2.4005 -176.6964 -179.5055 1.3975 -0.7313 -179.4497 176.0206 -2.6978 -0.2465 178.4792 178.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.412393 0.000000 3.771352 2.347410 0.000000 5.895307 3.641648 3.958915 0.000000 5.396158 3.557746 1.844159 3.897242 0.000000 6.161418 4.517246 2.455910 4.639115 1.095476 0.000000 5.493441 3.735749 2.439676 4.493014 1.093783 1.784150 0.000000 5.806354 3.665780 2.427400 3.012020 1.092607 1.787232 1.779722 0.000000 4.024691 3.608368 1.849524 5.805864 2.867813 2.993509 3.094871 3.835239 0.000000 4.091882 3.770145 2.446631 6.254954 3.118365 3.360453 2.948380 4.136174 1.093645 0.000000 5.086175 4.554309 2.458460 6.242178 2.971875 2.684006 3.299636 3.976396 1.095426 1.781256 0.000000 3.580538 3.788266 2.451690 6.305616 3.842560 3.986636 4.129961 4.722574 1.093257 1.776117 1.778958 0.000000 4.702006 3.521558 1.845548 3.993145 2.884483 3.001839 3.853658 3.117212 2.883953 3.856618 3.020135 3.110269 0.000000 5.600068 4.491328 2.458013 4.719449 3.006097 2.712342 4.003866 3.351345 3.006322 4.014859 2.732370 3.330180 1.095537 0.000000 5.152729 3.629567 2.426155 3.135966 3.112072 3.340730 4.136974 2.949264 3.846101 4.729027 4.011416 4.133697 1.092710 1.788577 0.000000 4.317594 3.672966 2.440382 4.621356 3.853472 4.002350 4.733610 4.139583 3.123763 4.143852 3.377324 2.954715 1.093431 1.785604 1.778219 0.000000 1.850176 3.672614 4.321292 6.642678 6.148085 6.691764 6.487090 6.605151 4.302549 4.702822 5.178910 3.485136 4.592682 5.390385 5.152509 3.827361 0.000000 2.441498 3.811687 4.588703 6.309922 6.409308 6.966900 6.875345 6.711641 4.909133 5.444741 5.727846 4.166646 4.536453 5.408790 4.907862 3.687502 1.093780 0.000000 2.466124 4.624601 5.324692 7.704370 7.134044 7.655842 7.403497 7.642577 5.079060 5.371383 5.933724 4.171510 5.629684 6.366625 6.227478 4.825706 1.095390 1.782796 0.000000 2.450884 3.848222 3.855893 6.655786 5.675538 6.068018 6.079526 6.238745 3.558625 4.097222 4.314263 2.627797 3.981770 4.628635 4.711153 3.180980 1.093481 1.771746 1.782287 0.000000 1.849245 3.632391 4.448097 7.260039 5.858081 6.520294 5.688121 6.510874 3.988202 3.649782 5.017169 3.530957 5.686073 6.373456 6.353487 5.393181 2.885719 3.853668 3.006637 3.140580 0.000000 2.447370 3.804215 3.999417 7.291973 5.343205 5.867326 5.176986 6.130938 3.151974 2.760437 4.108453 2.688677 5.245637 5.781539 6.044311 5.011515 3.139042 4.163553 3.366750 3.002116 1.092982 0.000000 2.464933 4.594336 5.420882 8.211622 6.899598 7.514084 6.756226 7.565308 4.829797 4.534293 5.799579 4.205483 6.500101 7.168958 7.195076 6.070867 3.004614 4.002461 2.714722 3.364480 1.095376 1.782805 0.000000 2.440680 3.749240 4.784849 7.342265 5.949050 6.696761 5.598258 6.560595 4.454162 3.903256 5.488209 4.230624 6.246973 6.945322 6.838421 6.106157 3.853711 4.731802 4.003768 4.165830 1.093706 1.771844 1.783382 0.000000 1.850297 3.582436 5.456712 6.739727 6.978888 7.838952 7.013286 7.234122 5.864346 5.849435 6.932941 5.414514 6.305852 7.282214 6.572811 5.869524 2.869018 3.099493 2.992235 3.846609 2.872519 3.847666 2.996194 3.104245 0.000000 2.468038 4.558558 6.231579 7.784348 7.822401 8.622214 7.843511 8.162678 6.385911 6.345847 7.433204 5.796805 7.022316 7.946994 7.382376 6.478739 2.995303 3.334741 2.705692 4.001504 2.995865 4.001350 2.707121 3.334514 1.095480 0.000000 2.443202 3.723390 5.693491 6.414353 7.227360 8.098679 7.384823 7.344992 6.351873 6.482680 7.385344 5.910291 6.299435 7.333681 6.412961 5.819000 3.102742 2.935044 3.334976 4.130593 3.844563 4.733571 3.997188 4.130599 1.093674 1.783691 0.000000 2.442571 3.694972 5.752299 6.807468 7.076200 8.011477 6.966775 7.290300 6.226183 6.053284 7.318308 5.929574 6.824959 7.803170 7.042072 6.537030 3.842058 4.124464 3.996144 4.734446 3.111967 4.137202 3.346664 2.946685 1.093500 1.784601 1.772668 0.000000 4.280404 2.015199 3.456573 2.481889 3.740751 4.804426 3.819654 3.318356 5.057052 5.134016 5.822835 5.517795 4.482407 5.370297 4.152577 4.952501 5.601043 5.559811 6.544565 5.817919 5.409387 5.621973 6.391228 5.240725 4.967833 6.044151 4.905775 4.765186 0.000000 4.037571 2.364562 4.416008 3.258924 5.053665 6.107049 5.138939 4.687544 5.906283 5.983334 6.786715 6.151344 5.297650 6.300266 4.955523 5.519278 5.386221 5.223431 6.222505 5.858664 5.366171 5.835711 6.206735 5.190410 4.193962 5.287704 3.950040 3.924469 1.421574 0.000000 5.216017 3.044423 4.068489 3.207774 3.777258 4.835793 3.518081 3.336372 5.492189 5.348849 6.177545 6.139585 5.339067 6.066006 5.068064 5.972633 6.700015 6.799750 7.600178 6.854242 5.984468 6.122643 7.016092 5.600917 5.907297 6.953334 6.000988 5.510435 1.415876 2.459444 0.000000 4.778310 3.484543 5.603143 4.403228 6.090788 7.177660 5.971733 5.737158 6.950779 6.850410 7.872617 7.210871 6.657728 7.637881 6.349135 6.885757 6.313442 6.229204 7.011323 6.897801 5.858349 6.462978 6.630168 5.452327 4.520752 5.554616 4.351670 3.930959 2.449631 1.419573 2.824830 0.000000 3.953516 2.602484 4.623719 3.310050 5.508535 6.495487 5.770774 5.134201 6.135879 6.369540 7.008447 6.233138 5.171409 6.231382 4.762421 5.224761 5.006471 4.642137 5.841428 5.549884 5.539302 6.050208 6.278212 5.547200 3.975688 5.040180 3.476016 3.932919 2.187718 1.086970 3.436860 2.164793 0.000000 5.765990 3.938028 5.300827 4.346628 5.062889 6.114532 4.637642 4.683028 6.570156 6.275023 7.324227 7.164059 6.656118 7.413975 6.404843 7.215291 7.420735 7.553849 8.213386 7.716881 6.392153 6.686976 7.355268 5.811921 6.103070 7.117956 6.231368 5.478917 2.418401 2.808335 1.388249 2.424411 3.879486 0.000000 5.762989 3.529580 3.893873 3.324330 3.128715 4.108316 2.777789 2.653253 5.246761 5.089552 5.775478 6.045782 5.172355 5.731845 4.937340 5.958245 7.153728 7.310371 8.089100 7.149270 6.381449 6.339106 7.456373 6.026713 6.690781 7.707152 6.847076 6.355605 2.174421 3.443190 1.084816 3.909619 4.337697 2.153043 0.000000 5.582403 4.127342 5.969758 4.850337 6.095501 7.181640 5.765836 5.737713 7.237100 6.975455 8.105468 7.656268 7.235671 8.117316 6.961940 7.621113 7.258464 7.312908 7.955811 7.745689 6.341654 6.853645 7.181657 5.748350 5.486754 6.481575 5.511752 4.757196 2.812787 2.434637 2.442663 1.386527 3.399318 1.415097 3.427085 0.000000 5.083806 4.206070 6.447660 5.182815 7.089196 8.168708 7.005089 6.747623 7.745303 7.665067 8.707834 7.890308 7.399700 8.424990 7.081015 7.505291 6.530462 6.367480 7.119563 7.249135 6.218316 6.954454 6.852741 5.833027 4.423872 5.379371 4.116110 3.796183 3.431304 2.167826 3.910696 1.087374 2.478338 3.414672 4.995285 2.152421 0.000000 6.623467 4.849278 5.966935 5.142883 5.467274 6.453630 4.878967 5.117390 7.104257 6.695186 7.790317 7.785372 7.403770 8.069027 7.188375 8.038729 8.319144 8.525489 9.087956 8.565734 7.036543 7.268063 8.004282 6.356533 6.993343 7.965920 7.205071 6.302801 3.402575 3.895558 2.140241 3.405314 4.966440 1.087441 2.469769 2.169297 4.309423 0.000000 6.361365 5.130320 7.001197 5.868978 7.089711 8.168596 6.678234 6.748298 8.182910 7.841591 9.065739 8.588912 8.310244 9.188164 8.047825 8.678894 8.080764 8.160233 8.695461 8.628700 6.984293 7.564131 7.751533 6.285904 6.048914 6.967572 6.100860 5.193678 3.898782 3.422346 3.418674 2.150338 4.298358 2.170115 4.314198 1.086103 2.486772 2.492415 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;17,21,25,1;5,9,13,3;4;2/E:(2,3)(4,5);2*(1,2,3);;/CRV:1.3,2.3,3.3,4.3,5.3,6.2;;;;/rA:39P4PdP4Br0CHHHCHHHCHHHCHHHCHHHCHHHC3CC3C3HC3HC3HHH/rB:s1;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;s2;s2s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3328366 0.2275463 0.1715882 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= 12701 LenP2D= 35861. 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= 456 456 456 456 456 NAtAll= 39 39. 1 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3853.28812224741 -3853.28812224733 0.000000000080 -3853.28812225 2 0.5297e-09 2.0227 3.767940013391e+03 -1.327264302281e+04 3.584346762111e+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. 118 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 5.79D+02 1.76D+01. AX will form 118 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.10D+02 3.93D+00. 117 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.57D+00 2.09D-01. 117 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.02D-02 1.01D-02. 117 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.94D-05 5.11D-04. 97 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 7.32D-08 2.93D-05. 16 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-10 1.08D-06. 9 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.86D-12 2.18D-07. 9 vectors produced by pass 8 Test12= 3.15D-14 1.00D-09 XBig12= 1.10D-13 3.27D-08. 6 vectors produced by pass 9 Test12= 3.15D-14 1.00D-09 XBig12= 1.17D-15 3.71D-09. 3 vectors produced by pass 10 Test12= 3.15D-14 1.00D-09 XBig12= 1.20D-16 1.82D-09. Inverted reduced A of dimension 726 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. 443.506 -16.792 399.035 5.347 17.733 310.330 508.360 -9.410 451.220 3.955 22.041 382.481 (Enter /opt/G09/g09/l716.exe) PT30611S 2010-12-21T22:22:37.000+01:00 -482.61081 -77.10494 -77.10028 -61.69444 -56.26296 -56.26148 -56.26136 -10.23116 -10.19634 -10.19533 -10.19415 -10.19199 -10.19065 -10.19053 -10.19020 -10.18865 -10.18628 -10.18494 -10.18356 -8.46344 -6.58183 -6.57814 -6.47479 -6.46958 -6.46938 -4.74373 -4.74353 -4.74070 -4.74007 -4.74003 -4.73643 -3.45262 -2.59514 -2.59380 -2.59364 -2.58952 -2.58951 -2.14088 -2.13210 -2.10991 -0.85516 -0.77818 -0.77572 -0.74990 -0.74722 -0.70417 -0.70315 -0.70137 -0.69891 -0.67609 -0.60846 -0.59470 -0.55415 -0.54965 -0.51259 -0.45829 -0.45493 -0.45198 -0.44711 -0.44063 -0.43769 -0.43518 -0.43380 -0.42578 -0.41350 -0.41140 -0.40871 -0.40776 -0.39834 -0.39595 -0.39092 -0.38816 -0.35456 -0.34871 -0.34812 -0.34601 -0.34354 -0.33728 -0.32223 -0.30328 -0.28233 -0.26948 -0.25805 -0.25627 -0.24973 -0.24255 -0.23502 -0.22216 -0.19115 -0.07728 -0.02093 -0.01723 -0.01248 -0.00243 0.00461 0.00588 0.02005 0.02209 0.02601 0.02884 0.03061 0.03390 0.03890 0.04198 0.04811 0.05124 0.05412 0.05587 0.05741 0.06295 0.06664 0.06806 0.07642 0.08129 0.08161 0.08519 0.08782 0.09166 0.09498 0.09711 0.09749 0.09991 0.10646 0.10740 0.11293 0.11494 0.11881 0.12044 0.12212 0.12521 0.12842 0.13039 0.13279 0.13315 0.13975 0.14220 0.14559 0.14672 0.14956 0.15204 0.15268 0.15898 0.16127 0.16351 0.16675 0.16927 0.17111 0.17602 0.17984 0.18203 0.18280 0.19071 0.19353 0.19948 0.20180 0.20237 0.21121 0.21517 0.21747 0.22082 0.22509 0.22573 0.23128 0.23672 0.24349 0.24666 0.25188 0.25269 0.25843 0.26057 0.26999 0.27483 0.27736 0.28033 0.28268 0.28772 0.28993 0.29411 0.30189 0.30814 0.31428 0.32251 0.32452 0.32803 0.33041 0.33572 0.34223 0.34528 0.34900 0.35192 0.36058 0.36490 0.37083 0.38066 0.39578 0.40542 0.41373 0.42419 0.43182 0.44952 0.48614 0.49421 0.50516 0.51789 0.52411 0.52996 0.53765 0.54721 0.55534 0.56214 0.57271 0.57550 0.59583 0.61029 0.61411 0.62084 0.63830 0.65930 0.68114 0.68504 0.69065 0.69453 0.70166 0.71500 0.72148 0.72810 0.73535 0.73810 0.74492 0.75098 0.75711 0.76929 0.77532 0.77854 0.78878 0.79563 0.80027 0.80735 0.81493 0.81810 0.82766 0.83361 0.83757 0.84617 0.85316 0.85345 0.85982 0.87062 0.87741 0.88714 0.89399 0.90090 0.90203 0.90576 0.90900 0.92870 0.93604 0.93755 0.95115 0.95831 0.96661 0.97564 0.97724 0.98196 0.98490 0.99261 1.00015 1.00178 1.00542 1.00865 1.02528 1.02673 1.03028 1.03583 1.04093 1.05425 1.06657 1.06829 1.07325 1.09238 1.10116 1.11369 1.12581 1.14181 1.16002 1.17024 1.18272 1.18538 1.19175 1.19732 1.21525 1.21956 1.22206 1.23243 1.25328 1.26967 1.30628 1.31622 1.33443 1.36806 1.38131 1.39302 1.40124 1.40539 1.41912 1.42418 1.43323 1.43760 1.44683 1.45697 1.46898 1.47102 1.48217 1.49885 1.51024 1.52586 1.55542 1.60408 1.63116 1.65476 1.66404 1.71267 1.74760 1.78022 1.78754 1.79055 1.82930 1.90791 1.92616 1.95624 1.98232 2.00309 2.02559 2.02783 2.02895 2.03336 2.03509 2.03836 2.04016 2.04233 2.04593 2.05053 2.06272 2.08922 2.09424 2.09538 2.09760 2.10176 2.10394 2.10789 2.11917 2.13149 2.13234 2.13864 2.14097 2.14267 2.14880 2.17190 2.19958 2.21106 2.22358 2.23713 2.28103 2.32449 2.33964 2.34095 2.34685 2.34962 2.35462 2.35860 2.36678 2.37699 2.38392 2.38655 2.38814 2.39042 2.39377 2.40235 2.41646 2.42954 2.46951 2.50641 2.52542 2.54023 2.56290 2.59032 2.60619 2.62931 2.63060 2.65306 2.65410 2.66034 2.66399 2.66528 2.67058 2.73230 2.76613 2.78471 2.80088 2.80549 2.81083 2.81750 2.83713 2.83863 2.84500 2.84930 2.85290 2.85656 2.85906 2.86758 2.89397 2.96084 3.04988 3.18213 3.23963 3.24750 3.24834 3.25479 3.25940 3.26215 3.28731 3.30239 3.31558 3.42851 3.43296 3.43626 3.44191 3.44555 3.45096 3.45159 3.45456 3.45979 3.46306 3.46509 3.46955 3.47463 3.53162 3.87863 8.91800 39.86316 40.07645 40.29736 51.44559 1-A. 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 -0.010874 0.599256 0.445966 -0.513459 -0.605139 0.173540 0.181552 0.206318 -0.581626 0.185543 0.180479 0.175947 -0.594196 0.175240 0.201477 0.178853 -0.543935 0.185889 0.178039 0.175040 -0.570087 0.178073 0.178326 0.186061 -0.561806 0.174976 0.184513 0.186474 -0.765617 0.027903 -0.038574 -0.071925 0.164163 -0.066863 0.141096 -0.146934 0.135614 0.135908 0.134789 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 -0.010874 0.599256 0.445966 -0.513459 -0.043729 -0.039658 -0.038626 -0.004967 -0.027626 -0.015843 -0.765617 0.192066 0.102522 0.063689 0.069045 -0.012145 0.00000 1-A. 5.14061558e+00 -1.08363245e-01 1.37863186e+00 4.43505559e+02 -1.67919187e+01 3.99034503e+02 5.34717117e+00 1.77333104e+01 3.10329806e+02 -135.2593 -12.7052 -6.8987 -3.7625 -0.0057 0.0039 0.0067 19.6600 36.7401 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -135.2568 18.4857 35.6080 46.2510 54.4380 55.9888 66.7521 81.4857 95.2076 115.0112 128.9407 147.8888 153.3925 168.4170 171.7133 184.1781 192.3543 197.4832 206.4811 223.7514 228.4833 231.9003 236.4833 255.6275 256.6521 258.4277 262.5336 294.3568 328.0966 337.7536 418.7412 460.4677 598.0256 611.6543 654.5473 658.5064 701.8797 714.9908 718.7069 720.5644 722.9749 723.4805 786.5167 809.0928 811.6059 858.3337 863.6334 865.3028 867.0273 869.9309 955.2200 958.8423 969.3290 971.8250 972.3215 976.2754 976.6928 979.9785 986.9847 989.2069 1025.9932 1077.1103 1173.6259 1181.1682 1292.2078 1319.5915 1323.8255 1326.9924 1329.0563 1343.4117 1345.0506 1350.9515 1439.0805 1452.4783 1454.8687 1458.2097 1459.2258 1460.0387 1462.8790 1464.6997 1465.8687 1468.7837 1469.7114 1473.8803 1478.6110 1485.9705 1558.4494 1601.1924 3043.4830 3044.5833 3044.7141 3044.9921 3046.6453 3047.2683 3128.4877 3130.3433 3130.3756 3131.1294 3131.8208 3132.1095 3142.2931 3143.7468 3144.5080 3146.5372 3150.8865 3152.4513 3173.5629 3179.0200 3188.7730 3203.2286 3214.5869 9.3935 4.6718 3.5969 4.0713 3.8609 3.5675 6.6575 6.7549 5.1812 4.0561 3.4115 3.2045 3.3088 3.7815 2.4532 1.2345 2.5072 1.4716 1.0397 1.2326 1.1268 2.2545 1.2358 2.5273 2.2172 2.3585 2.3887 5.7560 3.3274 3.3855 3.1235 4.0444 6.4115 5.2602 4.2456 4.2134 1.5133 4.3770 4.3103 3.8520 2.6697 4.3269 1.2517 1.1609 1.1615 1.3428 1.2206 1.2305 1.2317 1.2337 2.3914 1.8783 1.3798 1.3864 1.3746 1.3786 1.4441 2.6968 1.3952 1.7318 2.1202 1.6336 1.0847 1.1479 1.6048 1.2102 1.2104 1.2085 1.2068 1.4003 3.0622 1.1960 1.8935 1.0518 1.0533 1.0493 1.2175 1.4624 1.0803 1.0512 1.0505 1.0517 1.0491 1.0541 1.0446 1.0467 4.7221 4.8262 1.0337 1.0337 1.0338 1.0337 1.0340 1.0340 1.1029 1.1027 1.1028 1.1029 1.1027 1.1030 1.1038 1.1033 1.1029 1.1029 1.1041 1.1035 1.0847 1.0874 1.0903 1.0953 1.0925 0.1013 0.0009 0.0027 0.0051 0.0067 0.0066 0.0175 0.0264 0.0277 0.0316 0.0334 0.0413 0.0459 0.0632 0.0426 0.0247 0.0547 0.0338 0.0261 0.0364 0.0347 0.0714 0.0407 0.0973 0.0861 0.0928 0.0970 0.2938 0.2110 0.2275 0.3227 0.5052 1.3510 1.1595 1.0717 1.0765 0.4392 1.3183 1.3118 1.1784 0.8222 1.3344 0.4562 0.4477 0.4508 0.5829 0.5364 0.5428 0.5455 0.5501 1.2856 1.0174 0.7638 0.7715 0.7657 0.7742 0.8116 1.5259 0.8007 0.9984 1.3150 1.1166 0.8803 0.9435 1.5789 1.2416 1.2498 1.2538 1.2560 1.4890 3.2640 1.2860 2.3103 1.3074 1.3135 1.3146 1.5274 1.8367 1.3621 1.3288 1.3299 1.3368 1.3352 1.3491 1.3456 1.3618 6.7572 7.2902 5.6415 5.6457 5.6464 5.6468 5.6547 5.6572 6.3603 6.3666 6.3669 6.3708 6.3724 6.3753 6.4216 6.4244 6.4253 6.4335 6.4581 6.4611 6.4367 6.4747 6.5318 6.6218 6.6516 319.1204 1.7129 1.4287 3.7527 0.5893 1.0405 14.8509 7.5535 0.3554 1.0873 0.3019 2.2419 2.6077 0.6598 4.7617 0.6946 1.5664 1.2399 0.2989 0.5871 0.2282 0.2930 0.1813 0.5751 1.1778 0.3964 2.2351 9.1485 39.4859 16.3632 3.1228 168.1751 4.5741 63.6203 21.0239 26.4971 128.2887 38.0777 13.0117 20.7366 369.5000 11.3973 17.4853 0.0083 0.2937 24.8621 4.4811 21.0196 9.9117 19.3803 100.7130 115.2536 21.0757 98.6883 48.5889 49.9825 194.0780 45.4476 16.4508 189.7488 4.1775 13.2834 1.2559 2.3045 0.2971 16.0567 10.5331 15.2127 10.1023 9.5793 14.3264 0.8830 17.5125 0.6724 0.1490 0.9337 20.4430 61.5232 17.0674 2.4721 11.7499 19.4603 21.0885 6.5419 6.6602 11.7123 59.4885 66.7580 50.5154 42.9604 10.3206 41.3150 26.6068 25.4062 16.2902 39.5087 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