Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq WITH CALCFC EM64L-G09RevD.01 14-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RBP86 GenECP FOpt #p opt=calcfc freq=noraman bp86 genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999999 1 1 AuxInfo=1/0/N:1,37,41,4,33,29,31,27,28,9,6,11,5,26;14,15,16,13;12/E:(2,3)(6,7)(8,9);(1,2,3);/CRV:1.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3;;/rA:44C3HHC3C3CHHC3HC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-170004.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=calcfc freq=noraman bp86 genecp scrf=(solvent=dichloromethane,p 1/10=4,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=404,124=31,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=404,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq WITH CALCFC 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 12 1 1 12 12 12 1 1 12 1 12 197 31 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 1 1 0 1 0 3 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 R41 R42 R43 R44 1 1 1 4 4 5 5 6 6 6 9 9 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 26 26 27 27 28 28 29 29 31 31 33 37 37 37 41 41 41 2 3 4 5 12 6 26 7 8 9 10 11 37 41 13 14 15 16 20 21 22 23 24 25 17 18 19 27 28 29 30 31 32 33 34 33 35 36 38 39 40 42 43 44 1.0993 1.1013 1.4125 1.3502 2.0928 1.5509 1.48 1.1077 1.1058 1.5008 1.099 1.3775 1.5062 1.5079 2.3282 1.8399 1.8404 1.8388 1.103 1.1015 1.102 1.1009 1.1035 1.1015 1.1032 1.1027 1.1021 1.4149 1.4182 1.404 1.0942 1.4004 1.0964 1.4051 1.0958 1.4073 1.0962 1.0951 1.1079 1.1072 1.1009 1.1054 1.1086 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 2 2 3 1 1 5 4 4 6 5 5 5 7 7 8 6 6 10 9 9 37 12 12 12 14 14 15 13 13 13 20 20 21 13 13 13 23 23 24 13 13 13 17 17 18 5 5 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 11 11 11 38 38 39 11 11 11 42 42 43 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 3 4 4 5 12 12 6 26 26 7 8 9 8 9 9 10 11 11 37 41 41 14 15 16 15 16 16 20 21 22 21 22 22 23 24 25 24 25 25 17 18 19 18 19 19 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 42 43 44 43 44 44 114.8674 120.7797 120.3514 129.5044 100.0649 130.4223 114.9633 126.3927 118.6237 108.107 109.2681 111.9946 106.5416 109.4843 111.2492 116.0665 126.2458 117.6524 120.7628 123.0834 116.0784 113.3175 110.818 115.67 105.1927 105.4226 105.5903 109.2918 110.0155 109.2041 109.7383 108.8028 109.7659 109.1513 110.0433 109.1893 109.8036 108.9141 109.7166 109.3311 110.048 109.2452 109.6942 108.8112 109.689 120.7951 121.2253 117.979 120.8933 120.046 119.0454 121.0871 119.1246 119.7792 120.3874 119.5428 120.0698 120.2288 119.6403 120.1221 119.3889 120.3795 120.2283 109.5765 110.7494 112.7359 106.2624 108.4828 108.8027 110.4359 109.4476 113.2681 106.4372 108.5335 108.4723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 4 4 12 12 13 13 31 31 -1 -2 170.5183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.272 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 2 2 3 3 1 1 12 12 1 1 1 5 5 5 4 4 4 26 26 26 4 4 6 6 5 5 7 7 8 8 6 6 10 10 9 9 9 41 41 41 9 9 9 37 37 37 12 12 12 15 15 15 16 16 16 12 12 12 14 14 14 16 16 16 12 12 12 14 14 14 15 15 15 5 5 28 28 5 5 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 26 26 26 26 9 9 9 9 9 9 11 11 11 11 37 37 37 37 37 37 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 5 12 5 12 6 26 6 26 14 15 16 14 15 16 7 8 9 7 8 9 27 28 27 28 10 11 10 11 10 11 37 41 37 41 38 39 40 38 39 40 42 43 44 42 43 44 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -96.5423 84.4368 107.1115 -71.9093 -4.6423 177.0296 174.0913 -4.2368 94.1783 -150.8087 -30.5768 -84.1065 30.9065 151.1384 135.2637 -109.1656 14.5634 -46.2695 69.3013 -166.9698 149.2509 -31.0327 -29.0224 150.694 87.3971 -94.8265 -32.501 145.2753 -149.9927 27.7837 -176.8779 -0.1596 0.8671 177.5854 117.9464 -125.1454 -2.9736 -58.9925 57.9156 -179.9125 138.7438 -104.3966 16.7746 -44.3955 72.464 -166.3648 -63.0942 176.3534 55.8221 175.7025 55.1502 -65.3811 64.3683 -56.184 -176.7153 -55.6309 -176.1927 63.3287 67.1933 -53.3685 -173.8471 178.408 57.8462 -62.6324 60.9351 -178.5217 -58.0391 -65.0918 55.4514 175.934 -176.1437 -55.6005 64.8821 -178.2479 0.3134 2.0267 -179.412 178.1033 -3.0032 -2.1726 176.7209 -0.7239 179.2867 -179.2993 0.7113 1.0083 179.9296 -177.878 1.0433 -0.4977 -179.8392 179.4916 0.1502 0.3565 179.6989 -178.5597 0.7828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 228 264 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. Berny optimization. local minimum Step number 24 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00150 0.00175 0.00194 0.00234 0.00279 0.00364 0.00427 0.00769 0.00904 0.01381 0.01497 0.01557 0.01593 0.01667 0.01720 0.02028 0.02148 0.02174 0.02346 0.02397 0.02482 0.02533 0.02566 0.02629 0.03184 0.03794 0.03916 0.03944 0.03970 0.04020 0.04363 0.04720 0.04864 0.05098 0.05264 0.05333 0.05548 0.05782 0.06093 0.06683 0.07180 0.07411 0.07788 0.08992 0.09371 0.09910 0.10593 0.10661 0.10760 0.10776 0.11002 0.11157 0.11313 0.11439 0.11552 0.11699 0.11874 0.11990 0.12100 0.12193 0.12394 0.12495 0.13312 0.13621 0.13829 0.14079 0.14400 0.14561 0.14763 0.14994 0.15720 0.16106 0.17423 0.18190 0.18419 0.18635 0.18950 0.19750 0.20870 0.20954 0.21646 0.23731 0.24288 0.27942 0.28594 0.29717 0.31148 0.31406 0.31494 0.31582 0.31703 0.32091 0.32300 0.32731 0.32798 0.32911 0.32982 0.33047 0.33147 0.33278 0.33314 0.33368 0.33427 0.33452 0.33576 0.33611 0.33751 0.33843 0.33985 0.34208 0.34293 0.34495 0.34531 0.35874 0.37476 0.39840 0.40736 0.44152 0.44504 0.47483 0.48298 0.48748 0.53642 0.77953 3.17735 -2.50241237e-10 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 R41 R42 R43 R44 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 A74 A75 A76 A77 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 2.08763 2.09605 2.83522 2.58887 3.88162 2.88671 2.79210 2.08928 2.08998 2.91719 2.07581 2.72626 2.80460 2.80396 4.41500 3.48246 3.48294 3.48276 2.08299 2.08574 2.08293 2.08312 2.08554 2.08309 2.08303 2.08549 2.08301 2.67713 2.68071 2.65238 2.06933 2.64673 2.07152 2.65406 2.07037 2.65932 2.07069 2.06990 2.10155 2.08667 2.07966 2.07773 2.10049 2.09341 1.84418 2.02715 1.96182 1.95969 2.06118 2.26116 1.97215 2.22279 2.08815 1.94002 1.95992 1.85387 1.84766 1.93231 1.93167 2.00069 2.09770 1.97201 2.10833 2.08827 2.08636 1.99894 1.97299 2.00109 1.82559 1.82105 1.82486 1.90522 1.92768 1.90754 1.91171 1.89901 1.91241 1.90621 1.92990 1.90486 1.91307 1.89796 1.91150 1.90635 1.92567 1.90882 1.91146 1.89935 1.91195 2.10669 2.12101 2.05532 2.11332 2.09419 2.07541 2.11431 2.07799 2.09069 2.09981 2.08666 2.09672 2.09934 2.08740 2.09634 2.08379 2.09981 2.09952 1.85711 1.95206 1.97801 1.84434 1.88706 1.93717 1.97638 1.87487 1.93657 1.89057 1.93891 1.83955 3.11960 3.14901 -1.87972 1.30846 2.27678 -0.81822 -0.07028 3.05614 3.01800 -0.13876 1.62025 -2.58180 -0.49120 -1.46388 0.61724 2.70785 2.09278 -2.12413 -0.01033 -1.03493 1.03134 -3.13805 2.62907 -0.53248 -0.52859 2.59304 2.13021 -1.71303 0.02211 2.46206 -2.02112 0.41883 -2.76206 0.40273 -0.31154 2.85325 1.93518 -2.34221 -0.13636 -1.22959 0.77621 2.98206 2.80227 -1.39423 0.60803 -0.31641 1.77027 -2.51065 -1.04838 3.13194 1.02673 3.06540 0.96254 -1.14268 1.15337 -0.94949 -3.05470 -1.03670 3.13991 1.03615 1.14918 -0.95739 -3.06115 3.05843 0.95186 -1.15190 1.06340 -3.11776 -1.01356 -1.13701 0.96501 3.06922 -3.04957 -0.94755 1.15666 -3.12806 -0.01181 0.03276 -3.13418 3.13003 -0.03246 -0.03096 3.08974 -0.01391 3.12788 -3.13043 0.01137 0.01025 3.13633 -3.11030 0.01578 -0.00778 -3.13756 3.13361 0.00383 0.00959 3.13937 -3.11641 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.91720 2.07581 2.72626 2.80459 2.80396 4.41500 3.48246 3.48294 3.48275 2.08299 2.08574 2.08293 2.08312 2.08554 2.08309 2.08303 2.08549 2.08301 2.67713 2.68071 2.65238 2.06933 2.64673 2.07152 2.65406 2.07037 2.65932 2.07069 2.06990 2.10156 2.08667 2.07966 2.07772 2.10050 2.09340 1.84417 2.02716 1.96183 1.95969 2.06120 2.26115 1.97215 2.22279 2.08815 1.94002 1.95993 1.85388 1.84766 1.93231 1.93166 2.00069 2.09769 1.97200 2.10833 2.08827 2.08636 1.99892 1.97298 2.00111 1.82559 1.82105 1.82487 1.90522 1.92768 1.90754 1.91171 1.89901 1.91241 1.90621 1.92990 1.90486 1.91307 1.89796 1.91150 1.90634 1.92567 1.90883 1.91146 1.89935 1.91195 2.10669 2.12101 2.05532 2.11332 2.09419 2.07540 2.11431 2.07799 2.09069 2.09981 2.08666 2.09672 2.09934 2.08740 2.09634 2.08379 2.09981 2.09952 1.85711 1.95206 1.97801 1.84434 1.88706 1.93717 1.97638 1.87487 1.93657 1.89057 1.93893 1.83954 3.11959 3.14905 -1.87962 1.30855 2.27686 -0.81815 -0.07030 3.05613 3.01799 -0.13877 1.62038 -2.58171 -0.49106 -1.46373 0.61736 2.70801 2.09271 -2.12421 -0.01040 -1.03501 1.03126 -3.13812 2.62909 -0.53246 -0.52857 2.59307 2.13035 -1.71291 0.02226 2.46218 -2.02097 0.41895 -2.76201 0.40278 -0.31150 2.85329 1.93520 -2.34218 -0.13632 -1.22956 0.77624 2.98210 2.80231 -1.39419 0.60806 -0.31638 1.77030 -2.51063 -1.04845 3.13187 1.02665 3.06535 0.96249 -1.14272 1.15332 -0.94954 -3.05476 -1.03668 3.13993 1.03617 1.14916 -0.95741 -3.06117 3.05842 0.95184 -1.15192 1.06338 -3.11779 -1.01358 -1.13701 0.96500 3.06921 -3.04958 -0.94756 1.15665 -3.12805 -0.01181 0.03276 -3.13418 3.13002 -0.03246 -0.03096 3.08975 -0.01391 3.12788 -3.13043 0.01137 0.01025 3.13633 -3.11030 0.01577 -0.00778 -3.13756 3.13361 0.00383 0.00958 3.13937 -3.11641 0.01337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000601 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.566264e-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 R41 R42 R43 R44 1 1 1 4 4 5 5 6 6 6 9 9 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 26 26 27 27 28 28 29 29 31 31 33 37 37 37 41 41 41 2 3 4 5 12 6 26 7 8 9 10 11 37 41 13 14 15 16 20 21 22 23 24 25 17 18 19 27 28 29 30 31 32 33 34 33 35 36 38 39 40 42 43 44 1.1047 1.1092 1.5003 1.37 2.0541 1.5276 1.4775 1.1056 1.106 1.5437 1.0985 1.4427 1.4841 1.4838 2.3363 1.8428 1.8431 1.843 1.1023 1.1037 1.1022 1.1023 1.1036 1.1023 1.1023 1.1036 1.1023 1.4167 1.4186 1.4036 1.095 1.4006 1.0962 1.4045 1.0956 1.4073 1.0958 1.0953 1.1121 1.1042 1.1005 1.0995 1.1115 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 2 2 3 1 1 5 4 4 6 5 5 5 7 7 8 6 6 10 9 9 37 12 12 12 14 14 15 13 13 13 20 20 21 13 13 13 23 23 24 13 13 13 17 17 18 5 5 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 11 11 11 38 38 39 11 11 11 42 42 43 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 3 4 4 5 12 12 6 26 26 7 8 9 8 9 9 10 11 11 37 41 41 14 15 16 15 16 16 20 21 22 21 22 22 23 24 25 24 25 25 17 18 19 18 19 19 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 42 43 44 43 44 44 105.6635 116.1471 112.4041 112.2821 118.0972 129.5549 112.9961 127.3563 119.642 111.1552 112.295 106.219 105.8633 110.713 110.6767 114.6309 120.1895 112.988 120.7981 119.6493 119.5393 114.531 113.0439 114.6539 104.5984 104.3383 104.5566 109.1613 110.4477 109.294 109.5328 108.8051 109.5731 109.2179 110.575 109.1405 109.6111 108.7454 109.5209 109.2257 110.3327 109.3676 109.5186 108.8248 109.5469 120.7046 121.5247 117.7612 121.0844 119.988 118.912 121.141 119.0602 119.788 120.31 119.557 120.133 120.2832 119.5993 120.1115 119.3924 120.3102 120.2939 106.4047 111.8448 113.3316 105.6729 108.1206 110.9916 113.2381 107.4223 110.9574 108.3217 111.0916 105.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 4 12 13 31 -1 178.7398 -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 2 2 3 3 1 1 12 12 1 1 1 5 5 5 4 4 4 26 26 26 4 4 6 6 5 5 7 7 8 8 6 6 10 10 9 9 9 41 41 41 9 9 9 37 37 37 12 12 12 15 15 15 16 16 16 12 12 12 14 14 14 16 16 16 12 12 12 14 14 14 15 15 15 5 5 28 28 5 5 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 26 26 26 26 9 9 9 9 9 9 11 11 11 11 37 37 37 37 37 37 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 5 12 5 12 6 26 6 26 14 15 16 14 15 16 7 8 9 7 8 9 27 28 27 28 10 11 10 11 10 11 37 41 37 41 38 39 40 38 39 40 42 43 44 42 43 44 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 -107.6998 74.9695 130.4499 -46.8808 -4.027 175.1038 172.9186 -7.9506 92.8337 -147.9265 -28.1435 -83.8744 35.3654 155.1484 119.9077 -121.7038 -0.5918 -59.2974 59.0911 -179.7969 150.6347 -30.5089 -30.2859 148.5705 122.0521 -98.1494 1.267 141.0655 -115.8016 23.9969 -158.2547 23.0747 -17.85 163.4793 110.8774 -134.1986 -7.8127 -70.4505 44.4735 170.8594 160.5585 -79.8836 34.8377 -18.129 101.4288 -143.8498 -60.068 179.4469 58.8272 175.6343 55.1492 -65.4705 66.0834 -54.4017 -175.0215 -59.3985 179.9037 59.3672 65.8434 -54.8544 -175.3909 175.2354 54.5375 -65.999 60.9284 -178.6346 -58.0725 -65.1458 55.2912 175.8533 -174.7274 -54.2904 66.2718 -179.2245 -0.6766 1.8771 -179.575 179.3374 -1.8596 -1.7737 177.0292 -0.7971 179.2144 -179.3603 0.6512 0.5874 179.6983 -178.2069 0.904 -0.4457 -179.7689 179.5426 0.2195 0.5492 179.8725 -178.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 4 5 6 9 11 14 15 16 26 27 28 29 31 33 37 41 2 3 7 8 10 17 18 19 20 21 22 23 24 25 30 32 34 35 36 38 39 40 42 43 44 13 6-31G* 12 SDD 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 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 6 No pseudopotential on this center. 12 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 13 15 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 44 44 44 1.00e+00 60 F Grimme-D3 -0.0546971216 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 0 0 0 0 432.1222109999999 AuxInfo=1/0/N:1,37,41,4,33,29,31,27,28,9,6,11,5,26;14,15,16,13;12/E:(2,3)(6,7)(8,9);(1,2,3);/CRV:1.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3;;/rA:44C3HHC3C3CHHC3HC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.099260 0.000000 1.101277 1.854545 0.000000 1.412541 2.189258 2.186361 0.000000 2.498937 3.198871 3.250861 1.350173 0.000000 2.922178 3.506170 3.563256 2.448645 1.550929 0.000000 3.796512 4.179204 4.563231 3.242488 2.167972 1.107656 0.000000 3.571188 4.325789 3.946478 3.099281 2.181788 1.105845 1.774057 0.000000 2.388834 2.701126 2.943388 2.708342 2.530075 1.500802 2.142025 2.162938 0.000000 2.754962 2.623146 3.487769 3.176406 3.080687 2.215784 2.421480 3.079752 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2.417737 1.527581 0.000000 3.268790 3.633203 4.240041 3.163955 2.185152 1.105601 0.000000 3.343871 4.138583 3.975492 3.186845 2.199672 1.105970 1.764650 0.000000 1.673907 2.223938 2.356278 2.503785 2.456390 1.543711 2.193785 2.193602 0.000000 2.268720 2.292977 2.979678 3.279983 3.255629 2.236768 2.392928 2.947703 1.098469 0.000000 2.272946 2.997260 2.258211 3.244397 3.390077 2.589244 3.421612 2.709623 1.442677 2.127381 0.000000 3.061539 3.473351 3.185850 2.054065 3.111271 4.430566 5.129637 5.087049 4.470607 5.190709 4.946524 0.000000 5.279159 5.535698 5.172338 4.390090 5.356792 6.744729 7.416946 7.340708 6.777633 7.467437 7.122491 2.336318 0.000000 6.267016 6.735648 5.928275 5.418425 6.301529 7.635139 8.457015 8.017142 7.670654 8.501740 7.719521 3.525559 1.842841 0.000000 6.503149 6.703280 6.632282 5.373975 6.046149 7.543383 8.043607 8.148102 7.866922 8.517998 8.428464 3.496637 1.843094 2.916367 0.000000 5.952705 5.924755 5.723879 5.437643 6.600652 7.852617 8.478551 8.570689 7.592862 8.111359 7.906768 3.528063 1.842995 2.911166 2.915667 0.000000 5.704334 5.679190 5.292175 5.430799 6.696835 7.819204 8.519972 8.509878 7.366880 7.875827 7.514212 3.682388 2.439180 3.130020 3.884345 1.102292 0.000000 7.039903 7.028077 6.789119 6.469192 7.584990 8.883374 9.509904 9.571553 8.672037 9.208982 8.960416 4.496599 2.455200 3.058132 3.054955 1.103595 1.801626 0.000000 5.852077 5.640468 5.770508 5.394536 6.543435 7.755490 8.261005 8.578617 7.481535 7.873450 7.957758 3.658782 2.441118 3.882603 3.147891 1.102281 1.792818 1.801931 0.000000 6.024936 6.522112 5.505095 5.399326 6.384950 7.584258 8.485116 7.929879 7.435697 8.271044 7.301646 3.670349 2.438140 1.102269 3.884994 3.137862 2.956440 3.400239 4.159269 0.000000 7.295198 7.694703 6.951544 6.454799 7.340095 8.701634 9.494336 9.102064 8.736779 9.539776 8.799959 4.495884 2.456714 1.103728 3.065078 3.052279 3.378685 2.788003 4.064143 1.801873 0.000000 6.376192 6.980545 6.110167 5.371286 6.049656 7.400892 8.232715 7.663292 7.620678 8.530378 7.663549 3.661185 2.439941 1.102240 3.140084 3.881466 4.155563 4.063911 4.759359 1.792546 1.802298 0.000000 6.606939 6.943323 6.801622 5.320187 5.772824 7.298795 7.793988 7.797005 7.815858 8.541007 8.383676 3.628277 2.439195 3.142550 1.102338 3.884678 4.758554 4.062967 4.169942 4.163419 3.404107 2.966997 0.000000 7.492649 7.669596 7.539779 6.419599 7.130396 8.624366 9.142557 9.212654 8.903823 9.555001 9.405254 4.475058 2.458589 3.064596 1.103619 3.060959 4.066388 2.789469 3.403924 4.073161 2.803195 3.397667 1.802710 0.000000 6.422168 6.468928 6.689833 5.328862 5.971665 7.436024 7.804908 8.148050 7.765493 8.300513 8.487083 3.626767 2.438122 3.884673 1.102325 3.142003 4.165973 3.392140 2.975521 4.758276 4.071717 4.162440 1.792001 1.801698 0.000000 3.820340 4.469329 4.592663 2.552694 1.477514 2.597904 2.901988 2.918453 3.858306 4.596028 4.750052 3.602864 5.506383 6.391099 5.780102 6.981713 7.274915 7.853576 6.949938 6.688935 7.361581 5.953711 5.275002 6.857631 5.714177 0.000000 4.864555 5.599704 5.586503 3.765025 2.515472 3.032115 3.209615 2.865060 4.501531 5.243695 5.244938 4.893952 6.703967 7.369597 6.894918 8.276857 8.558976 9.108875 8.309872 7.658469 8.334883 6.775779 6.241970 7.932872 6.903631 1.416676 0.000000 4.535145 5.002739 5.283882 3.112005 2.527289 3.848867 4.029280 4.313740 4.942926 5.593522 5.897364 3.405352 4.870252 5.916006 4.749876 6.367685 6.858975 7.139752 6.275128 6.424491 6.764822 5.506668 4.198609 5.812864 4.584448 1.418568 2.427230 0.000000 6.182837 6.878493 6.893690 4.967856 3.807642 4.414208 4.460511 4.215141 5.896615 6.604728 6.638973 5.759837 7.250357 7.836215 7.117690 8.918059 9.328394 9.644406 8.967364 8.271823 8.705429 7.128369 6.311176 8.087737 7.138110 2.455657 1.403582 2.802891 0.000000 4.864568 5.667454 5.532801 4.031237 2.737461 2.715797 2.939216 2.184517 4.174703 4.920797 4.759893 5.440130 7.394049 7.965933 7.775277 8.922693 9.090484 9.799690 8.985027 8.125258 8.979789 7.376292 7.161370 8.815914 7.822045 2.181018 1.095040 3.427197 2.157617 0.000000 5.924769 6.399186 6.648711 4.491128 3.813438 5.008304 5.079790 5.305569 6.237654 6.882987 7.163494 4.561771 5.598249 6.488463 5.068188 7.180608 7.796966 7.810998 7.121777 7.144715 7.217089 5.936098 4.301890 6.023098 4.930324 2.455394 2.803543 1.400592 2.427533 3.898421 0.000000 4.241227 4.537628 4.964555 2.855875 2.740409 4.152524 4.357123 4.819162 4.966790 5.539173 5.958369 2.750724 4.114614 5.411783 4.002378 5.458563 5.994995 6.250543 5.267996 5.941897 6.218696 5.189509 3.659870 5.090289 3.699288 2.173624 3.421353 1.096202 3.898701 4.336572 2.165363 0.000000 6.636944 7.226917 7.356900 5.268324 4.321342 5.245316 5.266613 5.273566 6.648111 7.326996 7.488889 5.627564 6.768591 7.438243 6.305919 8.433798 8.992628 9.060638 8.445642 8.040946 8.192182 6.744503 5.442235 7.218543 6.270419 2.843867 2.435634 2.435127 1.404470 3.419418 1.407250 3.426514 0.000000 7.023639 7.760144 7.706063 5.896411 4.679354 5.051125 5.052363 4.651830 6.557047 7.253571 7.203071 6.772393 8.254144 8.719274 8.121566 9.952413 10.339677 10.665052 10.036399 9.127830 9.582910 7.945199 7.268430 9.060971 8.183146 3.442467 2.165060 3.898458 1.095595 2.473471 3.423650 4.994217 2.172044 0.000000 6.616592 6.990187 7.315620 5.171903 4.688826 5.957882 6.002240 6.338332 7.098067 7.699722 8.052632 4.884574 5.508993 6.459956 4.633368 7.016677 7.760201 7.533170 6.913974 7.244512 7.050906 5.957430 3.854164 5.496057 4.411130 3.442879 3.899150 2.162971 3.423124 4.994063 1.095763 2.486453 2.174456 4.333263 0.000000 7.726998 8.304674 8.435307 6.344047 5.416675 6.311086 6.285027 6.289557 7.733337 8.399342 8.561924 6.570526 7.488480 8.074136 6.819859 9.167670 9.794062 9.708270 9.192334 8.752827 8.739039 7.324086 5.882713 7.639259 6.796277 3.939208 3.429236 3.428260 2.173728 4.321995 2.176057 4.330981 1.095343 2.507271 2.509540 0.000000 3.155975 3.518900 2.859093 4.438318 4.777462 3.929270 4.585476 4.081828 2.544901 2.668096 1.484128 5.960699 8.005621 8.581071 9.448247 8.522387 7.978297 9.577048 8.546670 8.030661 9.622743 8.655073 9.524426 10.375684 9.488660 6.185575 6.713456 7.275902 8.110822 6.198363 8.579909 7.230472 8.954586 8.657814 9.432560 10.032177 0.000000 4.119631 4.518110 3.905569 5.295574 5.417777 4.355669 4.922295 4.277777 3.170458 3.217083 2.090850 6.921355 9.002188 9.503368 10.414507 9.593687 9.052997 10.642194 9.637287 8.944196 10.560033 9.503044 10.423927 11.357133 10.471416 6.742179 7.068199 7.942098 8.443485 6.403522 9.185302 8.013979 9.414165 8.867986 10.100516 10.467461 1.112094 0.000000 3.533351 3.930946 2.886224 4.785974 5.329767 4.714862 5.490558 4.840507 3.360551 3.622571 2.154414 6.000720 7.843695 8.248999 9.418552 8.258451 7.602303 9.270466 8.383754 7.581670 9.256431 8.382110 9.549179 10.274997 9.551107 6.728839 7.314576 7.746664 8.692205 6.846254 9.056738 7.639710 9.483723 9.261863 9.869328 10.557045 1.104217 1.766217 0.000000 3.196584 3.199567 3.060982 4.626646 5.037991 4.177615 4.639641 4.551719 2.672829 2.370123 2.169675 6.151383 8.194401 8.961342 9.597443 8.544631 8.010809 9.621067 8.437119 8.449534 9.973535 9.128843 9.759054 10.528936 9.522898 6.488642 7.132361 7.487520 8.534811 6.694473 8.831185 7.335489 9.303002 9.140330 9.630498 10.391375 1.100508 1.791413 1.816881 0.000000 3.045911 4.028697 2.825694 3.487970 3.502852 2.999558 4.015562 2.687115 2.529993 3.460553 1.483794 4.931099 6.960443 7.237446 8.267454 7.969525 7.591872 8.951139 8.204928 6.794595 8.331325 7.021366 8.091130 9.206700 8.500925 4.608916 4.891277 5.804307 6.200771 4.340121 6.942260 6.022115 7.117968 6.670681 7.871978 8.142750 2.564310 2.877943 2.779823 3.506297 0.000000 3.727212 4.655625 3.193495 4.272393 4.485822 4.086987 5.100555 3.770546 3.450392 4.287757 2.167457 5.423746 7.244995 7.308621 8.691383 8.152555 7.653224 9.091959 8.487540 6.721015 8.371763 7.134546 8.563357 9.558065 9.017165 5.571710 5.860695 6.696478 7.119930 5.317163 7.821031 6.859803 8.011592 7.560603 8.715830 9.013991 2.688357 2.927182 2.484432 3.741746 1.099485 0.000000 3.857798 4.813881 3.838224 4.148777 3.799032 3.033859 3.922183 2.346448 2.938013 3.787861 2.103518 5.726881 7.794889 8.047102 8.971936 8.921807 8.607146 9.893749 9.144681 7.669323 9.145168 7.716749 8.687549 9.937618 9.195197 4.702230 4.664359 6.023484 5.919662 3.906308 7.039215 6.417554 7.000982 6.224325 8.043849 7.980213 3.135052 3.087149 3.533583 4.068679 1.111534 1.792408 0.000000 2.798832 3.890825 2.665739 2.778166 2.807864 2.781519 3.880246 2.564331 2.690776 3.764556 2.145848 4.048499 6.041317 6.302811 7.271156 7.201741 6.924828 8.153162 7.478939 5.956429 7.403857 6.019486 7.038368 8.212642 7.547516 3.782219 4.160996 4.890929 5.423979 3.792157 6.001060 5.120330 6.231848 5.981358 6.901126 7.251808 3.422825 3.908548 3.584268 4.231800 1.107784 1.820073 1.765393 0.000000 0.2961734 0.1903029 0.1268832 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 358 358 358 358 358 MxSgAt= 44 MxSgA2= 44. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 44 MxSgA2= 44. 1 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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= 5502926062 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1745653281. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 129 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 1.67D-01 2.28D-01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 4.39D-02 8.75D-02. 129 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 2.47D-04 1.36D-03. 129 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.11D-07 3.71D-05. 103 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 6.30D-11 5.52D-07. 10 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 4.49D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 629 with 135 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 340.719 17.771 606.590 -75.086 -43.981 589.553 -1.40553235e-01 -2.13950935e+00 -6.45058290e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 1 1 6 6 6 1 1 6 1 6 79 15 6 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.001390906 0.002845456 0.002814358 0.000030297 -0.000174073 -0.000350501 0.001035747 0.000372729 0.000288690 0.000743212 -0.004964639 -0.001108453 -0.000184661 0.000296159 0.000575870 0.000716290 0.000508000 0.001074582 -0.000725904 -0.000657054 -0.000734196 -0.000035164 0.000097916 -0.000035827 0.000729449 0.000619387 -0.001750335 -0.000631720 0.000059023 0.000135670 0.000371824 0.000402440 0.000012425 -0.000458506 0.001616336 0.000239564 -0.000291292 -0.000468401 0.000193534 -0.000219645 -0.001226151 0.001245707 -0.000046654 -0.000743450 -0.001031594 0.000093877 -0.001036811 0.000403551 0.000088503 0.000747916 -0.000031459 0.000018441 0.000166129 -0.000561923 0.000024899 0.000153334 -0.000121102 0.000324307 0.000452307 -0.000093957 -0.000022356 0.000573939 -0.001073182 0.000080309 0.000161098 -0.000106708 -0.000291333 0.000473146 0.000584460 0.000094331 0.000100756 0.000082173 0.000359589 0.000139459 0.000156762 0.000309361 0.000405802 -0.000731559 0.000100758 -0.000029310 -0.000345930 -0.000672327 0.000140571 0.000522403 0.000304343 0.000633449 -0.000134153 -0.000203208 -0.000194658 0.000323669 0.000341957 0.000491477 -0.000034260 0.000247794 -0.000084425 -0.000160730 -0.000163752 -0.000736559 0.000125885 0.000065941 -0.000193890 -0.000146439 -0.000155205 -0.000288367 0.000132711 -0.000088463 0.000042141 0.000089400 -0.001361618 -0.001241364 -0.000579475 0.000229659 0.000320243 -0.000449757 0.000133970 0.000297305 0.000559079 0.000713876 0.000215511 0.000074125 -0.000710686 -0.000833942 0.000514040 -0.000014876 0.000297489 0.000344041 0.000508680 0.000376464 -0.000880557 0.000000864 -0.000132889 -0.000030599 0.004964639 0.000772646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.98422494068 -1139.98422518996 -0.000000249280 -1139.98422519034 -0.000000000379 -1139.98422518991 0.000000000428 -1139.98422519104 -0.000000001129 -1139.98422519106 -0.000000000018 -1139.98422519 6 1.043459489900e+03 -6.019655060798e+03 2.131474775408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1744654004. IVT= 423383 IEndB= 423383 NGot= 5502926848 MDV= 3782386935 LenX= 3782386935 LenY= 3782254725 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT34548.800S 2023-07-14T14:32:58.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 9 11 12 13 14 15 16 26 27 28 29 31 33 37 41 C C C C C C Au P C C C C C C C C C C C 0.139615 -0.074264 0.049554 -0.008513 0.024142 0.202432 -0.133361 0.578465 0.014223 0.011247 0.011710 0.114420 -0.040715 0.003469 0.009372 -0.001699 0.016041 0.038303 0.045560 1.00000 -9.95060 -9.94247 -9.94170 -9.93828 -9.93160 -9.93027 -9.93008 -9.92989 -9.92717 -9.92587 -9.92569 -9.92554 -9.92511 -6.36609 -4.58352 -4.58350 -4.58073 -4.02492 -2.25090 -2.22812 -2.22737 -0.83299 -0.79147 -0.76386 -0.72563 -0.70790 -0.68700 -0.68446 -0.67469 -0.65890 -0.65089 -0.65083 -0.58688 -0.56031 -0.54800 -0.52246 -0.51937 -0.49682 -0.47639 -0.46886 -0.45068 -0.44026 -0.42649 -0.42060 -0.41235 -0.40735 -0.40711 -0.40293 -0.39745 -0.39371 -0.38621 -0.38185 -0.38162 -0.38130 -0.37365 -0.36961 -0.36754 -0.36157 -0.35578 -0.34593 -0.33972 -0.33497 -0.33039 -0.32915 -0.31223 -0.30802 -0.29645 -0.28038 -0.26955 -0.26815 -0.25683 -0.25336 -0.24100 -0.23216 -0.20699 -0.15447 -0.07811 -0.05233 -0.04153 -0.03519 -0.01969 0.00180 0.00673 0.02091 0.02988 0.03171 0.04045 0.04804 0.06035 0.06558 0.06723 0.06965 0.07052 0.07731 0.08450 0.08991 0.09499 0.09554 0.10072 0.10213 0.10715 0.11234 0.11544 0.11672 0.12080 0.12547 0.12968 0.13573 0.13652 0.13824 0.14431 0.14682 0.15035 0.15563 0.16255 0.17381 0.18411 0.18547 0.19067 0.19476 0.20157 0.20850 0.22354 0.23147 0.24341 0.24503 0.25363 0.25898 0.26759 0.28660 0.29109 0.29940 0.32437 0.33415 0.35198 0.36239 0.37232 0.39965 0.41691 0.42718 0.43893 0.44076 0.44920 0.45489 0.47169 0.47628 0.48445 0.49677 0.50286 0.51071 0.51506 0.53085 0.54087 0.54336 0.55089 0.55855 0.56391 0.57107 0.57512 0.58181 0.58492 0.58743 0.58906 0.59966 0.60997 0.61792 0.62160 0.63151 0.63262 0.64193 0.64427 0.65003 0.65847 0.66561 0.67542 0.67967 0.68654 0.69312 0.70977 0.71851 0.73485 0.74077 0.74448 0.75039 0.76531 0.77469 0.77792 0.78110 0.78560 0.79004 0.79379 0.79565 0.80828 0.81116 0.81391 0.81935 0.82053 0.82746 0.83447 0.83597 0.84219 0.84690 0.85318 0.85840 0.86157 0.86733 0.86822 0.87174 0.87924 0.88829 0.89463 0.90261 0.90798 0.92310 0.94139 0.95024 0.95689 0.96336 0.97071 0.97779 0.99231 1.01070 1.02043 1.03005 1.04697 1.07016 1.08954 1.10434 1.11690 1.14281 1.15419 1.17908 1.18400 1.20922 1.22239 1.23760 1.26305 1.27069 1.27795 1.30184 1.32335 1.33150 1.35556 1.36346 1.37636 1.38790 1.39353 1.41260 1.41698 1.43168 1.44350 1.51442 1.53013 1.55436 1.56538 1.59690 1.61077 1.61363 1.64011 1.65824 1.67599 1.70008 1.71551 1.72764 1.72973 1.73530 1.75947 1.76514 1.77394 1.78824 1.80228 1.81613 1.82932 1.83735 1.86067 1.87322 1.88111 1.90378 1.92465 1.93665 1.95582 1.97329 2.00276 2.01378 2.02094 2.02856 2.03844 2.04607 2.05417 2.07178 2.10057 2.10971 2.12452 2.12555 2.12735 2.13503 2.14091 2.14398 2.15337 2.15450 2.16845 2.17159 2.18435 2.18773 2.20610 2.21108 2.22127 2.25366 2.26510 2.29815 2.31540 2.35777 2.37899 2.39422 2.43138 2.46368 2.48956 2.49813 2.53424 2.53854 2.58391 2.60716 2.62365 2.63870 2.66297 2.67985 2.68883 2.71314 2.74799 2.82999 2.91276 3.07342 3.28591 44.05719 44.12462 44.36759 89.01977 Mulliken 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 40 41 42 43 44 C H H C C C H H C H C Au P C C C H H H H H H H H H C C C C H C H C H H H C H H H C H H H -0.417678 0.249570 0.233440 -0.071534 0.009452 -0.367652 0.203911 0.188921 -0.193242 0.219420 0.248796 -0.240857 0.564184 -0.675626 -0.680106 -0.678067 0.227429 0.215357 0.229124 0.226876 0.215017 0.229204 0.230144 0.215409 0.228618 0.128318 -0.202463 -0.184753 -0.153830 0.150929 -0.166070 0.189844 -0.146017 0.159014 0.160907 0.159020 -0.556518 0.250814 0.233371 0.222430 -0.579342 0.223893 0.248845 0.251498 1.00000 -7.63305591e-01 -3.89018681e+00 1.27294158e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9401 -9.8879 3.2355 10.5831 -128.2747 -80.0895 -65.6316 6.7131 -11.3893 -37.2346 -36.9428 11.2425 25.7003 6.7131 -11.3893 -37.2346 -7.0208 -80.2230 -204.5088 -31.1887 -2.3698 -62.9665 -34.7187 -78.5795 72.4450 10.5711 -717.8136 -3226.7176 -5236.1903 -70.3122 235.6832 12.7857 -176.8238 89.6521 -51.9610 -766.9062 -1051.0071 -1228.4608 35.4070 -45.6239 -5.1062 0 -1139.9842252 5.341E-9 3.229E-6 -27.4660443,8.3584915,19.1075528,4.991021,-8.4676957,-27.6829887 C01 [X(C17H25Au1P1)] -0.7128599 -3.5297582 0.1768445 0.000000709 -0.000001921 -0.000000851 -0.000004028 -0.000004269 -0.000001134 -0.000005713 -0.000001434 -0.000000759 -0.000004651 0.000002997 0.000001053 0.000002311 -0.000002328 -0.000001785 -0.000000873 -0.000000135 -0.000002120 0.000001826 -0.000002623 -0.000000629 0.000001579 0.000000483 0.000000315 -0.000007463 -0.000005862 -0.000000530 -0.000002470 -0.000004021 -0.000001179 0.000000284 0.000002777 0.000001242 0.000000046 -0.000000254 -0.000000255 -0.000001280 0.000000237 -0.000000689 -0.000001711 0.000003492 0.000000773 0.000001295 -0.000000887 0.000000015 -0.000003828 -0.000001283 -0.000001105 -0.000006036 -0.000000966 -0.000000797 -0.000003857 -0.000001710 -0.000000476 -0.000003553 -0.000003490 -0.000001431 -0.000002908 0.000003608 0.000000965 -0.000001934 0.000003326 0.000001147 0.000000003 0.000004128 0.000001684 0.000003247 -0.000000395 -0.000000213 0.000001358 -0.000001163 0.000000079 0.000001931 -0.000002896 -0.000000705 0.000004069 -0.000000150 0.000000672 0.000005634 0.000000572 0.000000362 0.000004601 -0.000001484 0.000000280 0.000007987 0.000000718 0.000000859 0.000004826 0.000001354 0.000000760 0.000007187 -0.000001419 0.000000090 0.000003434 -0.000002622 -0.000000634 0.000008716 0.000000189 0.000001016 0.000009201 0.000001951 0.000001441 0.000007951 -0.000001834 0.000000004 0.000010816 0.000000279 0.000000954 -0.000005398 0.000001151 -0.000000412 -0.000007331 0.000001081 0.000000301 -0.000007924 0.000001642 -0.000000399 -0.000007099 -0.000001317 -0.000000934 -0.000002806 0.000004190 -0.000003084 -0.000004593 0.000004613 0.000001726 -0.000001574 0.000003709 0.000002044 -0.000001980 0.000001965 0.000002342 432.1222109999999 AuxInfo=1/0/N:37,41,33,29,31,27,28,1,4,6,11,26,9,5;14,15,16,13;12/E:(1,2)(4,5)(6,7);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.3,12.3,14.3;;/rA:44CHHC3C3CHHCHC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq WITH CALCFC EM64L-G09RevD.01 RBP86 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RBP86/GenECP 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 0 0 0 0 0 432.1222109999999 AuxInfo=1/0/N:37,41,33,29,31,27,28,1,4,6,11,26,9,5;14,15,16,13;12/E:(1,2)(4,5)(6,7);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.3,12.3,14.3;;/rA:44CHHC3C3CHHCHC3AuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHHCHHHCHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1s6;s9;s9;s4;s12;s13;s13;s13;s16;s16;s16;s14;s14;s14;s15;s15;s15;s5;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s11;s37;s37;s37;s11;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; opt freq WITH CALCFC Redundant internal coordinates found in file. 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 12 1 1 12 12 12 1 1 12 1 12 197 31 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 1 1 0 1 0 3 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-170005.chk" Berny optimization. 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 R41 R42 R43 R44 1 1 1 4 4 5 5 6 6 6 9 9 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 26 26 27 27 28 28 29 29 31 31 33 37 37 37 41 41 41 2 3 4 5 12 6 26 7 8 9 10 11 37 41 13 14 15 16 20 21 22 23 24 25 17 18 19 27 28 29 30 31 32 33 34 33 35 36 38 39 40 42 43 44 1.1047 1.1092 1.5003 1.37 2.0541 1.5276 1.4775 1.1056 1.106 1.5437 1.0985 1.4427 1.4841 1.4838 2.3363 1.8428 1.8431 1.843 1.1023 1.1037 1.1022 1.1023 1.1036 1.1023 1.1023 1.1036 1.1023 1.4167 1.4186 1.4036 1.095 1.4006 1.0962 1.4045 1.0956 1.4073 1.0958 1.0953 1.1121 1.1042 1.1005 1.0995 1.1115 1.1078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 2 2 3 1 1 5 4 4 6 5 5 5 7 7 8 6 6 10 9 9 37 12 12 12 14 14 15 13 13 13 20 20 21 13 13 13 23 23 24 13 13 13 17 17 18 5 5 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 11 11 11 38 38 39 11 11 11 42 42 43 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 3 4 4 5 12 12 6 26 26 7 8 9 8 9 9 10 11 11 37 41 41 14 15 16 15 16 16 20 21 22 21 22 22 23 24 25 24 25 25 17 18 19 18 19 19 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 42 43 44 43 44 44 105.6635 116.1471 112.4041 112.2821 118.0972 129.5549 112.9961 127.3563 119.642 111.1552 112.295 106.219 105.8633 110.713 110.6767 114.6309 120.1895 112.988 120.7981 119.6493 119.5393 114.531 113.0439 114.6539 104.5984 104.3383 104.5566 109.1613 110.4477 109.294 109.5328 108.8051 109.5731 109.2179 110.575 109.1405 109.6111 108.7454 109.5209 109.2257 110.3327 109.3676 109.5186 108.8248 109.5469 120.7046 121.5247 117.7612 121.0844 119.988 118.912 121.141 119.0602 119.788 120.31 119.557 120.133 120.2832 119.5993 120.1115 119.3924 120.3102 120.2939 106.4047 111.8448 113.3316 105.6729 108.1206 110.9916 113.2381 107.4223 110.9574 108.3217 111.0916 105.3986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 4 4 12 12 13 13 31 31 -1 -2 178.7398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4249 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 2 2 3 3 1 1 12 12 1 1 1 5 5 5 4 4 4 26 26 26 4 4 6 6 5 5 7 7 8 8 6 6 10 10 9 9 9 41 41 41 9 9 9 37 37 37 12 12 12 15 15 15 16 16 16 12 12 12 14 14 14 16 16 16 12 12 12 14 14 14 15 15 15 5 5 28 28 5 5 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 26 26 26 26 9 9 9 9 9 9 11 11 11 11 37 37 37 37 37 37 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 5 12 5 12 6 26 6 26 14 15 16 14 15 16 7 8 9 7 8 9 27 28 27 28 10 11 10 11 10 11 37 41 37 41 38 39 40 38 39 40 42 43 44 42 43 44 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 -107.6998 74.9695 130.4499 -46.8808 -4.027 175.1038 172.9186 -7.9506 92.8337 -147.9265 -28.1435 -83.8744 35.3654 155.1484 119.9077 -121.7038 -0.5918 -59.2974 59.0911 -179.7969 150.6347 -30.5089 -30.2859 148.5705 122.0521 -98.1494 1.267 141.0655 -115.8016 23.9969 -158.2547 23.0747 -17.85 163.4793 110.8774 -134.1986 -7.8127 -70.4505 44.4735 170.8594 160.5585 -79.8836 34.8377 -18.129 101.4288 -143.8498 -60.068 179.4469 58.8272 175.6343 55.1492 -65.4705 66.0834 -54.4017 -175.0215 -59.3985 179.9037 59.3672 65.8434 -54.8544 -175.3909 175.2354 54.5375 -65.999 60.9284 -178.6346 -58.0725 -65.1458 55.2912 175.8533 -174.7274 -54.2904 66.2718 -179.2245 -0.6766 1.8771 -179.575 179.3374 -1.8596 -1.7737 177.0292 -0.7971 179.2144 -179.3603 0.6512 0.5874 179.6983 -178.2069 0.904 -0.4457 -179.7689 179.5426 0.2195 0.5492 179.8725 -178.5571 0.7662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00101 0.00118 0.00170 0.00177 0.00205 0.00227 0.00309 0.00466 0.00760 0.00973 0.01310 0.01433 0.01565 0.01611 0.01678 0.01704 0.02077 0.02160 0.02178 0.02318 0.02361 0.02485 0.02543 0.02628 0.02730 0.03281 0.03783 0.03848 0.03893 0.03966 0.04001 0.04456 0.04595 0.04713 0.04856 0.05087 0.05149 0.05437 0.05448 0.06269 0.06914 0.06954 0.07578 0.07922 0.08445 0.10139 0.10591 0.10658 0.10715 0.10738 0.10957 0.10993 0.11075 0.11261 0.11486 0.11568 0.11724 0.11862 0.11900 0.12113 0.12290 0.12463 0.12628 0.12874 0.13204 0.13545 0.14453 0.14574 0.14952 0.15165 0.15280 0.16751 0.17142 0.18119 0.18251 0.18701 0.18998 0.19287 0.19997 0.20725 0.20824 0.21478 0.23587 0.25211 0.26572 0.28159 0.29650 0.30362 0.31105 0.31156 0.31407 0.31436 0.31738 0.32348 0.32494 0.32647 0.32661 0.32679 0.32722 0.32934 0.32974 0.33015 0.33027 0.33107 0.33337 0.33366 0.33370 0.33498 0.33583 0.33853 0.34107 0.34266 0.34306 0.34505 0.34574 0.35193 0.39656 0.40609 0.41955 0.44076 0.44407 0.44826 0.48214 0.49298 0.87518 3.63108 Angle between quadratic step and forces= 80.63 degrees. 1 2 0.00023307 0.00000002 0.00000001 0.00000000 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 R41 R42 R43 R44 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 A74 A75 A76 A77 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 2.08763 2.09605 2.83522 2.58887 3.88162 2.88671 2.79210 2.08928 2.08998 2.91719 2.07581 2.72626 2.80460 2.80396 4.41500 3.48246 3.48294 3.48276 2.08299 2.08574 2.08293 2.08312 2.08554 2.08309 2.08303 2.08549 2.08301 2.67713 2.68071 2.65238 2.06933 2.64673 2.07152 2.65406 2.07037 2.65932 2.07069 2.06990 2.10155 2.08667 2.07966 2.07773 2.10049 2.09341 1.84418 2.02715 1.96182 1.95969 2.06118 2.26116 1.97215 2.22279 2.08815 1.94002 1.95992 1.85387 1.84766 1.93231 1.93167 2.00069 2.09770 1.97201 2.10833 2.08827 2.08636 1.99894 1.97299 2.00109 1.82559 1.82105 1.82486 1.90522 1.92768 1.90754 1.91171 1.89901 1.91241 1.90621 1.92990 1.90486 1.91307 1.89796 1.91150 1.90635 1.92567 1.90882 1.91146 1.89935 1.91195 2.10669 2.12101 2.05532 2.11332 2.09419 2.07541 2.11431 2.07799 2.09069 2.09981 2.08666 2.09672 2.09934 2.08740 2.09634 2.08379 2.09981 2.09952 1.85711 1.95206 1.97801 1.84434 1.88706 1.93717 1.97638 1.87487 1.93657 1.89057 1.93891 1.83955 3.11960 3.14901 -1.87972 1.30846 2.27678 -0.81822 -0.07028 3.05614 3.01800 -0.13876 1.62025 -2.58180 -0.49120 -1.46388 0.61724 2.70785 2.09278 -2.12413 -0.01033 -1.03493 1.03134 -3.13805 2.62907 -0.53248 -0.52859 2.59304 2.13021 -1.71303 0.02211 2.46206 -2.02112 0.41883 -2.76206 0.40273 -0.31154 2.85325 1.93518 -2.34221 -0.13636 -1.22959 0.77621 2.98206 2.80227 -1.39423 0.60803 -0.31641 1.77027 -2.51065 -1.04838 3.13194 1.02673 3.06540 0.96254 -1.14268 1.15337 -0.94949 -3.05470 -1.03670 3.13991 1.03615 1.14918 -0.95739 -3.06115 3.05843 0.95186 -1.15190 1.06340 -3.11776 -1.01356 -1.13701 0.96501 3.06922 -3.04957 -0.94755 1.15666 -3.12806 -0.01181 0.03276 -3.13418 3.13003 -0.03246 -0.03096 3.08974 -0.01391 3.12788 -3.13043 0.01137 0.01025 3.13633 -3.11030 0.01578 -0.00778 -3.13756 3.13361 0.00383 0.00959 3.13937 -3.11641 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 0.00030 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00002 0.00001 0.00002 0.00012 0.00011 0.00013 0.00011 0.00014 0.00012 0.00004 0.00004 0.00003 0.00003 0.00010 0.00009 0.00008 0.00010 0.00009 0.00008 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00003 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00010 0.00009 0.00008 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00025 0.00023 0.00028 0.00028 0.00025 0.00030 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 0.00002 0.00001 0.00002 0.00012 0.00011 0.00013 0.00011 0.00014 0.00012 0.00004 0.00004 0.00003 0.00003 0.00010 0.00009 0.00008 0.00010 0.00009 0.00008 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00003 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08763 2.09605 2.83523 2.58886 3.88162 2.88671 2.79210 2.08928 2.08998 2.91720 2.07581 2.72625 2.80459 2.80396 4.41500 3.48246 3.48294 3.48275 2.08299 2.08574 2.08293 2.08312 2.08554 2.08309 2.08303 2.08549 2.08301 2.67713 2.68071 2.65238 2.06933 2.64673 2.07152 2.65406 2.07037 2.65932 2.07069 2.06990 2.10156 2.08667 2.07966 2.07772 2.10050 2.09340 1.84418 2.02715 1.96183 1.95968 2.06119 2.26116 1.97215 2.22279 2.08814 1.94002 1.95993 1.85388 1.84766 1.93230 1.93167 2.00069 2.09769 1.97201 2.10833 2.08827 2.08636 1.99891 1.97299 2.00110 1.82559 1.82104 1.82487 1.90521 1.92768 1.90754 1.91171 1.89901 1.91242 1.90621 1.92990 1.90486 1.91307 1.89797 1.91150 1.90634 1.92567 1.90883 1.91145 1.89935 1.91196 2.10669 2.12101 2.05532 2.11332 2.09419 2.07540 2.11431 2.07799 2.09069 2.09981 2.08666 2.09672 2.09934 2.08740 2.09634 2.08379 2.09981 2.09952 1.85712 1.95205 1.97801 1.84433 1.88707 1.93717 1.97638 1.87486 1.93657 1.89057 1.93893 1.83954 3.11960 3.14905 -1.87962 1.30856 2.27686 -0.81815 -0.07029 3.05613 3.01800 -0.13876 1.62051 -2.58157 -0.49092 -1.46361 0.61749 2.70815 2.09270 -2.12421 -0.01041 -1.03501 1.03125 -3.13813 2.62908 -0.53246 -0.52858 2.59307 2.13033 -1.71292 0.02224 2.46217 -2.02098 0.41895 -2.76203 0.40277 -0.31152 2.85328 1.93528 -2.34212 -0.13628 -1.22949 0.77630 2.98214 2.80232 -1.39419 0.60805 -0.31637 1.77031 -2.51063 -1.04851 3.13182 1.02660 3.06529 0.96243 -1.14279 1.15325 -0.94961 -3.05483 -1.03673 3.13989 1.03613 1.14912 -0.95745 -3.06121 3.05837 0.95180 -1.15196 1.06334 -3.11783 -1.01362 -1.13704 0.96497 3.06919 -3.04960 -0.94759 1.15663 -3.12805 -0.01180 0.03276 -3.13418 3.13002 -0.03246 -0.03095 3.08975 -0.01391 3.12788 -3.13043 0.01137 0.01025 3.13633 -3.11030 0.01577 -0.00778 -3.13756 3.13361 0.00383 0.00958 3.13937 -3.11641 0.01337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000826 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.590707e-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 R41 R42 R43 R44 1 1 1 4 4 5 5 6 6 6 9 9 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 26 26 27 27 28 28 29 29 31 31 33 37 37 37 41 41 41 2 3 4 5 12 6 26 7 8 9 10 11 37 41 13 14 15 16 20 21 22 23 24 25 17 18 19 27 28 29 30 31 32 33 34 33 35 36 38 39 40 42 43 44 1.1047 1.1092 1.5003 1.37 2.0541 1.5276 1.4775 1.1056 1.106 1.5437 1.0985 1.4427 1.4841 1.4838 2.3363 1.8428 1.8431 1.843 1.1023 1.1037 1.1022 1.1023 1.1036 1.1023 1.1023 1.1036 1.1023 1.4167 1.4186 1.4036 1.095 1.4006 1.0962 1.4045 1.0956 1.4073 1.0958 1.0953 1.1121 1.1042 1.1005 1.0995 1.1115 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 2 2 3 1 1 5 4 4 6 5 5 5 7 7 8 6 6 10 9 9 37 12 12 12 14 14 15 13 13 13 20 20 21 13 13 13 23 23 24 13 13 13 17 17 18 5 5 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 11 11 11 38 38 39 11 11 11 42 42 43 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 41 41 41 41 41 41 3 4 4 5 12 12 6 26 26 7 8 9 8 9 9 10 11 11 37 41 41 14 15 16 15 16 16 20 21 22 21 22 22 23 24 25 24 25 25 17 18 19 18 19 19 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 42 43 44 43 44 44 105.6635 116.1471 112.4041 112.2821 118.0972 129.5549 112.9961 127.3563 119.642 111.1552 112.295 106.219 105.8633 110.713 110.6767 114.6309 120.1895 112.988 120.7981 119.6493 119.5393 114.531 113.0439 114.6539 104.5984 104.3383 104.5566 109.1613 110.4477 109.294 109.5328 108.8051 109.5731 109.2179 110.575 109.1405 109.6111 108.7454 109.5209 109.2257 110.3327 109.3676 109.5186 108.8248 109.5469 120.7046 121.5247 117.7612 121.0844 119.988 118.912 121.141 119.0602 119.788 120.31 119.557 120.133 120.2832 119.5993 120.1115 119.3924 120.3102 120.2939 106.4047 111.8448 113.3316 105.6729 108.1206 110.9916 113.2381 107.4223 110.9574 108.3217 111.0916 105.3986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 4 12 13 31 -1 178.7398 -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 2 2 3 3 1 1 12 12 1 1 1 5 5 5 4 4 4 26 26 26 4 4 6 6 5 5 7 7 8 8 6 6 10 10 9 9 9 41 41 41 9 9 9 37 37 37 12 12 12 15 15 15 16 16 16 12 12 12 14 14 14 16 16 16 12 12 12 14 14 14 15 15 15 5 5 28 28 5 5 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 26 26 26 26 9 9 9 9 9 9 11 11 11 11 37 37 37 37 37 37 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 5 12 5 12 6 26 6 26 14 15 16 14 15 16 7 8 9 7 8 9 27 28 27 28 10 11 10 11 10 11 37 41 37 41 38 39 40 38 39 40 42 43 44 42 43 44 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 17 18 19 17 18 19 17 18 19 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 -107.6998 74.9695 130.4499 -46.8808 -4.027 175.1038 172.9186 -7.9506 92.8337 -147.9265 -28.1435 -83.8744 35.3654 155.1484 119.9077 -121.7038 -0.5918 -59.2974 59.0911 -179.7969 150.6347 -30.5089 -30.2859 148.5705 122.0521 -98.1494 1.267 141.0655 -115.8016 23.9969 -158.2547 23.0747 -17.85 163.4793 110.8774 -134.1986 -7.8127 -70.4505 44.4735 170.8594 160.5585 -79.8836 34.8377 -18.129 101.4288 -143.8498 -60.068 179.4469 58.8272 175.6343 55.1492 -65.4705 66.0834 -54.4017 -175.0215 -59.3985 179.9037 59.3672 65.8434 -54.8544 -175.3909 175.2354 54.5375 -65.999 60.9284 -178.6346 -58.0725 -65.1458 55.2912 175.8533 -174.7274 -54.2904 66.2718 -179.2245 -0.6766 1.8771 -179.575 179.3374 -1.8596 -1.7737 177.0292 -0.7971 179.2144 -179.3603 0.6512 0.5874 179.6983 -178.2069 0.904 -0.4457 -179.7689 179.5426 0.2195 0.5492 179.8725 -178.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0534117877 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.104727 0.000000 1.109180 1.764187 0.000000 1.500332 2.220862 2.179405 0.000000 2.384638 3.104495 3.211115 1.369969 0.000000 2.537587 3.191796 3.383245 2.417737 1.527581 0.000000 3.268790 3.633203 4.240041 3.163955 2.185152 1.105601 0.000000 3.343871 4.138583 3.975492 3.186845 2.199672 1.105970 1.764650 0.000000 1.673907 2.223938 2.356278 2.503785 2.456390 1.543711 2.193785 2.193602 0.000000 2.268720 2.292977 2.979678 3.279983 3.255629 2.236768 2.392928 2.947703 1.098469 0.000000 2.272946 2.997260 2.258211 3.244397 3.390077 2.589244 3.421612 2.709623 1.442677 2.127381 0.000000 3.061539 3.473351 3.185850 2.054065 3.111271 4.430566 5.129637 5.087049 4.470607 5.190709 4.946524 0.000000 5.279159 5.535698 5.172338 4.390090 5.356792 6.744729 7.416946 7.340708 6.777633 7.467437 7.122491 2.336318 0.000000 6.267016 6.735648 5.928275 5.418425 6.301529 7.635139 8.457015 8.017142 7.670654 8.501740 7.719521 3.525559 1.842841 0.000000 6.503149 6.703280 6.632282 5.373975 6.046149 7.543383 8.043607 8.148102 7.866922 8.517998 8.428464 3.496637 1.843094 2.916367 0.000000 5.952705 5.924755 5.723879 5.437643 6.600652 7.852617 8.478551 8.570689 7.592862 8.111359 7.906768 3.528063 1.842995 2.911166 2.915667 0.000000 5.704334 5.679190 5.292175 5.430799 6.696835 7.819204 8.519972 8.509878 7.366880 7.875827 7.514212 3.682388 2.439180 3.130020 3.884345 1.102292 0.000000 7.039903 7.028077 6.789119 6.469192 7.584990 8.883374 9.509904 9.571553 8.672037 9.208982 8.960416 4.496599 2.455200 3.058132 3.054955 1.103595 1.801626 0.000000 5.852077 5.640468 5.770508 5.394536 6.543435 7.755490 8.261005 8.578617 7.481535 7.873450 7.957758 3.658782 2.441118 3.882603 3.147891 1.102281 1.792818 1.801931 0.000000 6.024936 6.522112 5.505095 5.399326 6.384950 7.584258 8.485116 7.929879 7.435697 8.271044 7.301646 3.670349 2.438140 1.102269 3.884994 3.137862 2.956440 3.400239 4.159269 0.000000 7.295198 7.694703 6.951544 6.454799 7.340095 8.701634 9.494336 9.102064 8.736779 9.539776 8.799959 4.495884 2.456714 1.103728 3.065078 3.052279 3.378685 2.788003 4.064143 1.801873 0.000000 6.376192 6.980545 6.110167 5.371286 6.049656 7.400892 8.232715 7.663292 7.620678 8.530378 7.663549 3.661185 2.439941 1.102240 3.140084 3.881466 4.155563 4.063911 4.759359 1.792546 1.802298 0.000000 6.606939 6.943323 6.801622 5.320187 5.772824 7.298795 7.793988 7.797005 7.815858 8.541007 8.383676 3.628277 2.439195 3.142550 1.102338 3.884678 4.758554 4.062967 4.169942 4.163419 3.404107 2.966997 0.000000 7.492649 7.669596 7.539779 6.419599 7.130396 8.624366 9.142557 9.212654 8.903823 9.555001 9.405254 4.475058 2.458589 3.064596 1.103619 3.060959 4.066388 2.789469 3.403924 4.073161 2.803195 3.397667 1.802710 0.000000 6.422168 6.468928 6.689833 5.328862 5.971665 7.436024 7.804908 8.148050 7.765493 8.300513 8.487083 3.626767 2.438122 3.884673 1.102325 3.142003 4.165973 3.392140 2.975521 4.758276 4.071717 4.162440 1.792001 1.801698 0.000000 3.820340 4.469329 4.592663 2.552694 1.477514 2.597904 2.901988 2.918453 3.858306 4.596028 4.750052 3.602864 5.506383 6.391099 5.780102 6.981713 7.274915 7.853576 6.949938 6.688935 7.361581 5.953711 5.275002 6.857631 5.714177 0.000000 4.864555 5.599704 5.586503 3.765025 2.515472 3.032115 3.209615 2.865060 4.501531 5.243695 5.244938 4.893952 6.703967 7.369597 6.894918 8.276857 8.558976 9.108875 8.309872 7.658469 8.334883 6.775779 6.241970 7.932872 6.903631 1.416676 0.000000 4.535145 5.002739 5.283882 3.112005 2.527289 3.848867 4.029280 4.313740 4.942926 5.593522 5.897364 3.405352 4.870252 5.916006 4.749876 6.367685 6.858975 7.139752 6.275128 6.424491 6.764822 5.506668 4.198609 5.812864 4.584448 1.418568 2.427230 0.000000 6.182837 6.878493 6.893690 4.967856 3.807642 4.414208 4.460511 4.215141 5.896615 6.604728 6.638973 5.759837 7.250357 7.836215 7.117690 8.918059 9.328394 9.644406 8.967364 8.271823 8.705429 7.128369 6.311176 8.087737 7.138110 2.455657 1.403582 2.802891 0.000000 4.864568 5.667454 5.532801 4.031237 2.737461 2.715797 2.939216 2.184517 4.174703 4.920797 4.759893 5.440130 7.394049 7.965933 7.775277 8.922693 9.090484 9.799690 8.985027 8.125258 8.979789 7.376292 7.161370 8.815914 7.822045 2.181018 1.095040 3.427197 2.157617 0.000000 5.924769 6.399186 6.648711 4.491128 3.813438 5.008304 5.079790 5.305569 6.237654 6.882987 7.163494 4.561771 5.598249 6.488463 5.068188 7.180608 7.796966 7.810998 7.121777 7.144715 7.217089 5.936098 4.301890 6.023098 4.930324 2.455394 2.803543 1.400592 2.427533 3.898421 0.000000 4.241227 4.537628 4.964555 2.855875 2.740409 4.152524 4.357123 4.819162 4.966790 5.539173 5.958369 2.750724 4.114614 5.411783 4.002378 5.458563 5.994995 6.250543 5.267996 5.941897 6.218696 5.189509 3.659870 5.090289 3.699288 2.173624 3.421353 1.096202 3.898701 4.336572 2.165363 0.000000 6.636944 7.226917 7.356900 5.268324 4.321342 5.245316 5.266613 5.273566 6.648111 7.326996 7.488889 5.627564 6.768591 7.438243 6.305919 8.433798 8.992628 9.060638 8.445642 8.040946 8.192182 6.744503 5.442235 7.218543 6.270419 2.843867 2.435634 2.435127 1.404470 3.419418 1.407250 3.426514 0.000000 7.023639 7.760144 7.706063 5.896411 4.679354 5.051125 5.052363 4.651830 6.557047 7.253571 7.203071 6.772393 8.254144 8.719274 8.121566 9.952413 10.339677 10.665052 10.036399 9.127830 9.582910 7.945199 7.268430 9.060971 8.183146 3.442467 2.165060 3.898458 1.095595 2.473471 3.423650 4.994217 2.172044 0.000000 6.616592 6.990187 7.315620 5.171903 4.688826 5.957882 6.002240 6.338332 7.098067 7.699722 8.052632 4.884574 5.508993 6.459956 4.633368 7.016677 7.760201 7.533170 6.913974 7.244512 7.050906 5.957430 3.854164 5.496057 4.411130 3.442879 3.899150 2.162971 3.423124 4.994063 1.095763 2.486453 2.174456 4.333263 0.000000 7.726998 8.304674 8.435307 6.344047 5.416675 6.311086 6.285027 6.289557 7.733337 8.399342 8.561924 6.570526 7.488480 8.074136 6.819859 9.167670 9.794062 9.708270 9.192334 8.752827 8.739039 7.324086 5.882713 7.639259 6.796277 3.939208 3.429236 3.428260 2.173728 4.321995 2.176057 4.330981 1.095343 2.507271 2.509540 0.000000 3.155975 3.518900 2.859093 4.438318 4.777462 3.929270 4.585476 4.081828 2.544901 2.668096 1.484128 5.960699 8.005621 8.581071 9.448247 8.522387 7.978297 9.577048 8.546670 8.030661 9.622743 8.655073 9.524426 10.375684 9.488660 6.185575 6.713456 7.275902 8.110822 6.198363 8.579909 7.230472 8.954586 8.657814 9.432560 10.032177 0.000000 4.119631 4.518110 3.905569 5.295574 5.417777 4.355669 4.922295 4.277777 3.170458 3.217083 2.090850 6.921355 9.002188 9.503368 10.414507 9.593687 9.052997 10.642194 9.637287 8.944196 10.560033 9.503044 10.423927 11.357133 10.471416 6.742179 7.068199 7.942098 8.443485 6.403522 9.185302 8.013979 9.414165 8.867986 10.100516 10.467461 1.112094 0.000000 3.533351 3.930946 2.886224 4.785974 5.329767 4.714862 5.490558 4.840507 3.360551 3.622571 2.154414 6.000720 7.843695 8.248999 9.418552 8.258451 7.602303 9.270466 8.383754 7.581670 9.256431 8.382110 9.549179 10.274997 9.551107 6.728839 7.314576 7.746664 8.692205 6.846254 9.056738 7.639710 9.483723 9.261863 9.869328 10.557045 1.104217 1.766217 0.000000 3.196584 3.199567 3.060982 4.626646 5.037991 4.177615 4.639641 4.551719 2.672829 2.370123 2.169675 6.151383 8.194401 8.961342 9.597443 8.544631 8.010809 9.621067 8.437119 8.449534 9.973535 9.128843 9.759054 10.528936 9.522898 6.488642 7.132361 7.487520 8.534811 6.694473 8.831185 7.335489 9.303002 9.140330 9.630498 10.391375 1.100508 1.791413 1.816881 0.000000 3.045911 4.028697 2.825694 3.487970 3.502852 2.999558 4.015562 2.687115 2.529993 3.460553 1.483794 4.931099 6.960443 7.237446 8.267454 7.969525 7.591872 8.951139 8.204928 6.794595 8.331325 7.021366 8.091130 9.206700 8.500925 4.608916 4.891277 5.804307 6.200771 4.340121 6.942260 6.022115 7.117968 6.670681 7.871978 8.142750 2.564310 2.877943 2.779823 3.506297 0.000000 3.727212 4.655625 3.193495 4.272393 4.485822 4.086987 5.100555 3.770546 3.450392 4.287757 2.167457 5.423746 7.244995 7.308621 8.691383 8.152555 7.653224 9.091959 8.487540 6.721015 8.371763 7.134546 8.563357 9.558065 9.017165 5.571710 5.860695 6.696478 7.119930 5.317163 7.821031 6.859803 8.011592 7.560603 8.715830 9.013991 2.688357 2.927182 2.484432 3.741746 1.099485 0.000000 3.857798 4.813881 3.838224 4.148777 3.799032 3.033859 3.922183 2.346448 2.938013 3.787861 2.103518 5.726881 7.794889 8.047102 8.971936 8.921807 8.607146 9.893749 9.144681 7.669323 9.145168 7.716749 8.687549 9.937618 9.195197 4.702230 4.664359 6.023484 5.919662 3.906308 7.039215 6.417554 7.000982 6.224325 8.043849 7.980213 3.135052 3.087149 3.533583 4.068679 1.111534 1.792408 0.000000 2.798832 3.890825 2.665739 2.778166 2.807864 2.781519 3.880246 2.564331 2.690776 3.764556 2.145848 4.048499 6.041317 6.302811 7.271156 7.201741 6.924828 8.153162 7.478939 5.956429 7.403857 6.019486 7.038368 8.212642 7.547516 3.782219 4.160996 4.890929 5.423979 3.792157 6.001060 5.120330 6.231848 5.981358 6.901126 7.251808 3.422825 3.908548 3.584268 4.231800 1.107784 1.820073 1.765393 0.000000 0.2961734 0.1903029 0.1268832 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1139.98422519109 -1139.98422519 1 1.043459491866e+03 -6.019655057986e+03 2.131474770630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1744654004. IVT= 423383 IEndB= 423383 NGot= 5502926848 MDV= 3782386935 LenX= 3782386935 LenY= 3782254725 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926062 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1745473818. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 1.10D+03 2.02D+01. AX will form 133 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.30D+02 2.17D+00. 132 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 6.64D-01 7.61D-02. 132 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 7.72D-04 2.00D-03. 101 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.45D-07 2.35D-05. 9 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.43D-11 2.29D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.22D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 642 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.173 15.022 458.034 -51.360 -30.379 392.422 365.028 31.244 662.995 -92.847 -43.531 537.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6000.100S 2023-07-14T14:38:01.000 -9.95060 -9.94247 -9.94170 -9.93828 -9.93160 -9.93027 -9.93008 -9.92989 -9.92717 -9.92587 -9.92569 -9.92554 -9.92511 -6.36609 -4.58352 -4.58350 -4.58073 -4.02492 -2.25090 -2.22812 -2.22737 -0.83299 -0.79147 -0.76386 -0.72563 -0.70790 -0.68700 -0.68446 -0.67469 -0.65890 -0.65089 -0.65083 -0.58688 -0.56031 -0.54800 -0.52246 -0.51937 -0.49682 -0.47639 -0.46886 -0.45068 -0.44026 -0.42649 -0.42060 -0.41235 -0.40735 -0.40711 -0.40293 -0.39745 -0.39371 -0.38621 -0.38185 -0.38162 -0.38130 -0.37365 -0.36961 -0.36754 -0.36157 -0.35578 -0.34593 -0.33972 -0.33497 -0.33039 -0.32915 -0.31223 -0.30802 -0.29645 -0.28038 -0.26955 -0.26815 -0.25683 -0.25336 -0.24100 -0.23216 -0.20699 -0.15447 -0.07811 -0.05233 -0.04153 -0.03519 -0.01969 0.00180 0.00673 0.02091 0.02988 0.03171 0.04045 0.04804 0.06035 0.06558 0.06723 0.06965 0.07052 0.07731 0.08450 0.08991 0.09499 0.09554 0.10072 0.10213 0.10715 0.11234 0.11544 0.11672 0.12080 0.12547 0.12968 0.13573 0.13652 0.13824 0.14431 0.14682 0.15035 0.15563 0.16255 0.17381 0.18411 0.18547 0.19067 0.19476 0.20157 0.20850 0.22354 0.23147 0.24341 0.24503 0.25363 0.25898 0.26759 0.28660 0.29109 0.29940 0.32437 0.33415 0.35198 0.36239 0.37232 0.39965 0.41691 0.42718 0.43893 0.44076 0.44920 0.45489 0.47169 0.47628 0.48445 0.49677 0.50286 0.51071 0.51506 0.53085 0.54087 0.54336 0.55089 0.55855 0.56391 0.57107 0.57512 0.58181 0.58492 0.58743 0.58906 0.59966 0.60997 0.61792 0.62160 0.63151 0.63262 0.64193 0.64427 0.65003 0.65847 0.66561 0.67542 0.67967 0.68654 0.69312 0.70977 0.71851 0.73485 0.74077 0.74448 0.75039 0.76531 0.77469 0.77792 0.78110 0.78560 0.79004 0.79379 0.79565 0.80828 0.81116 0.81391 0.81935 0.82053 0.82746 0.83447 0.83597 0.84219 0.84690 0.85318 0.85840 0.86157 0.86733 0.86822 0.87174 0.87924 0.88829 0.89463 0.90261 0.90798 0.92310 0.94139 0.95024 0.95689 0.96336 0.97071 0.97779 0.99231 1.01070 1.02043 1.03005 1.04697 1.07016 1.08954 1.10434 1.11690 1.14281 1.15419 1.17908 1.18400 1.20922 1.22239 1.23760 1.26305 1.27069 1.27795 1.30184 1.32335 1.33150 1.35556 1.36346 1.37636 1.38790 1.39353 1.41260 1.41698 1.43168 1.44350 1.51442 1.53013 1.55436 1.56538 1.59690 1.61077 1.61363 1.64011 1.65824 1.67599 1.70008 1.71551 1.72764 1.72973 1.73530 1.75947 1.76514 1.77394 1.78824 1.80228 1.81613 1.82932 1.83735 1.86067 1.87322 1.88111 1.90378 1.92465 1.93665 1.95582 1.97329 2.00276 2.01378 2.02094 2.02856 2.03844 2.04607 2.05417 2.07178 2.10057 2.10971 2.12452 2.12555 2.12735 2.13503 2.14091 2.14398 2.15337 2.15450 2.16845 2.17159 2.18435 2.18773 2.20610 2.21108 2.22127 2.25366 2.26510 2.29815 2.31540 2.35777 2.37899 2.39422 2.43138 2.46368 2.48956 2.49813 2.53424 2.53854 2.58391 2.60716 2.62365 2.63870 2.66297 2.67985 2.68883 2.71314 2.74799 2.82999 2.91276 3.07342 3.28591 44.05719 44.12462 44.36759 89.01977 Mulliken 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 40 41 42 43 44 C H H C C C H H C H C Au P C C C H H H H H H H H H C C C C H C H C H H H C H H H C H H H -0.417677 0.249570 0.233440 -0.071532 0.009451 -0.367653 0.203912 0.188922 -0.193241 0.219420 0.248795 -0.240857 0.564184 -0.675626 -0.680105 -0.678068 0.227429 0.215358 0.229125 0.226876 0.215017 0.229204 0.230144 0.215409 0.228618 0.128317 -0.202465 -0.184753 -0.153830 0.150930 -0.166069 0.189844 -0.146015 0.159014 0.160907 0.159019 -0.556518 0.250814 0.233371 0.222430 -0.579342 0.223893 0.248845 0.251498 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 9 11 12 13 14 15 16 26 27 28 29 31 33 37 41 C C C C C C Au P C C C C C C C C C C C 0.065332 -0.071532 0.009451 0.025180 0.026179 0.248795 -0.240857 0.564184 -0.004529 -0.005934 -0.006157 0.128317 -0.051536 0.005091 0.005184 -0.005161 0.013004 0.150097 0.144894 1.00000 -7.63300897e-01 -3.89017820e+00 1.27293244e+00 2.47173376e+02 1.50223769e+01 4.58034266e+02 -5.13595795e+01 -3.03788796e+01 3.92422291e+02 -7.7033 -0.0012 -0.0001 0.0007 9.1914 13.1534 20.0237 24.5687 27.9755 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6554 23.4761 27.2286 42.0097 48.9519 63.1679 71.5996 87.1287 133.9833 144.9354 159.0023 162.7369 168.0511 173.4674 182.8726 198.7040 202.3118 213.1405 215.6489 235.3387 248.1074 260.1503 284.1334 301.7335 318.0780 338.9117 392.0342 399.4240 411.2111 449.3335 475.0204 512.3585 555.7514 583.1858 611.1082 655.3452 664.8585 680.4378 694.8441 723.0947 726.7565 740.3872 762.1382 790.9062 817.2934 833.7421 849.1566 854.9039 858.4493 880.0939 889.0757 918.5769 931.6998 956.9708 957.9179 958.5971 963.7740 975.9987 981.5579 984.5859 989.6298 1028.8022 1033.4903 1051.1139 1072.6388 1089.4592 1093.3763 1151.6260 1163.2261 1181.9641 1191.0787 1227.2664 1231.1524 1261.1535 1296.2471 1298.7551 1300.1100 1317.2394 1320.3117 1320.7516 1348.9958 1349.8601 1354.7343 1402.3373 1415.8009 1421.2660 1428.4883 1429.3644 1432.3514 1434.6364 1436.9237 1439.4327 1442.0933 1452.0526 1459.9213 1473.8543 1483.3060 1491.3601 1552.2560 1579.5695 1602.6506 2940.3487 2946.6338 2960.3403 2974.8977 2984.4415 2986.2085 2987.0998 2994.9152 3007.3982 3015.1997 3026.7813 3076.0358 3076.8847 3077.5297 3078.0867 3084.7926 3085.8588 3086.4308 3095.5674 3096.0759 3097.3578 3107.0753 3114.9996 3123.6902 3133.8695 3.9400 3.0526 4.1650 3.8804 3.8825 3.5206 4.6300 3.3072 3.0041 2.7371 1.8164 1.6853 1.1321 2.6224 1.5705 3.7004 1.1137 1.1416 3.2326 2.0597 2.5118 2.1832 2.7294 3.1338 3.6016 3.9351 4.1276 2.9492 2.4282 2.3674 3.2537 3.7341 3.2467 4.5466 6.3660 4.1909 5.9860 1.7627 5.3294 4.1262 4.1896 2.0981 2.4237 1.1625 1.2537 1.3469 1.2504 1.3308 1.5680 3.6619 1.5794 1.9707 1.3559 1.3932 1.2591 1.4024 1.4394 2.1772 5.6548 1.8329 2.3171 1.9406 2.1453 2.6646 1.8977 1.4192 1.3080 1.3256 1.0735 1.2086 1.2080 1.3477 1.8715 1.8790 1.2072 1.7376 1.2054 1.7923 1.3173 1.2860 4.1872 1.1967 1.3560 1.2871 1.0757 1.0531 1.0472 1.0468 1.0994 1.0489 1.0501 2.2121 1.2802 1.0419 1.2176 1.1190 1.6464 2.1944 6.6822 5.5933 5.6095 1.0461 1.0496 1.0661 1.0606 1.0326 1.0325 1.0323 1.0918 1.1024 1.0940 1.0808 1.1038 1.1044 1.0879 1.1043 1.1036 1.1037 1.1033 1.1035 1.0867 1.1000 1.0857 1.0903 1.0930 1.0979 0.0009 0.0010 0.0018 0.0040 0.0055 0.0083 0.0140 0.0148 0.0318 0.0339 0.0271 0.0263 0.0188 0.0465 0.0309 0.0861 0.0269 0.0306 0.0886 0.0672 0.0911 0.0871 0.1298 0.1681 0.2147 0.2663 0.3738 0.2772 0.2419 0.2816 0.4326 0.5775 0.5908 0.9111 1.4007 1.0605 1.5590 0.4808 1.5160 1.2711 1.3038 0.6776 0.8295 0.4285 0.4934 0.5516 0.5312 0.5730 0.6808 1.6712 0.7356 0.9797 0.6935 0.7517 0.6807 0.7593 0.7877 1.2219 3.2100 1.0469 1.3370 1.2102 1.3500 1.7345 1.2864 0.9924 0.9213 1.0358 0.8558 0.9948 1.0097 1.1960 1.6713 1.7608 1.1951 1.7268 1.2004 1.8322 1.3529 1.3217 4.4895 1.2847 1.4663 1.4913 1.2704 1.2533 1.2590 1.2601 1.3290 1.2720 1.2775 2.7005 1.5686 1.2943 1.5290 1.4321 2.1343 2.8756 9.4863 8.2223 8.4889 5.3287 5.3696 5.5049 5.5302 5.4191 5.4248 5.4268 5.7698 5.8744 5.8601 5.8337 6.1533 6.1601 6.0706 6.1647 6.1874 6.1924 6.1925 6.2300 6.1377 6.2179 6.1751 6.2335 6.2837 6.3527 3.4675 1.0590 1.8290 1.8422 2.2616 4.8053 2.5787 3.6464 6.4538 3.5149 1.4847 2.3945 0.9424 0.8984 3.5759 3.0991 0.6052 0.3606 0.9388 12.0688 1.2124 0.5478 0.7836 1.8259 8.3371 11.1064 6.3194 0.4542 1.2417 35.6709 0.5529 17.2505 12.9151 110.5696 0.2662 13.4507 11.1627 45.7518 0.3470 13.0322 13.7866 40.6219 24.1116 0.0259 4.8685 8.6527 10.5214 1.3855 16.1986 12.6232 3.1858 21.5665 3.5985 83.5658 9.4615 97.4069 235.9481 2.1775 1.4938 24.2493 19.8542 90.4490 19.5023 15.7538 80.1069 37.2458 43.7412 56.0353 0.2791 6.5804 21.3068 50.7084 17.6337 21.8368 10.5786 5.3432 11.8354 11.9122 17.2399 13.7956 0.7907 56.3158 48.4047 66.1502 8.9655 0.1780 0.1168 0.4886 14.2300 17.9528 21.2642 11.0400 50.0315 9.1970 15.7703 18.8773 14.0683 22.4973 67.7635 15.1378 2.1382 33.3822 3.3281 40.2291 45.7022 13.4123 3.9830 4.6219 33.3171 17.4162 1.0009 8.0018 15.9661 1.4327 11.2329 2.1129 3.3174 4.7981 1.1719 7.7992 13.7821 7.6631 1.2465 15.9598 53.0575 44.7969 0.10 -0.01 0.04 0.12 0.03 0.12 0.16 -0.04 0.00 0.07 -0.02 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.02 -0.06 -0.04 0.09 -0.04 0.04 -0.05 0.05 -0.02 0.01 -0.06 0.03 0.03 -0.11 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