Gaussian 09 GINC-G4NODEC7 ROOT Title Card Required ES64L-G09RevD.01 25-Nov-2025 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt=(modredundant) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 524.6877499999999 0 1 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14.2;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3-1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHN2NOCOOCs3C2C3HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s8s14;s1s5s6;s1;s24;s25;s25;s25s26s27;;s1s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-.8007,.0985,1.3745;-3.0261,-3.4876,.1378;-4.0678,-2.9474,-.5921;-4.0605,-1.5671,-.8883;-2.9666,-.8027,-.41;-1.9837,-2.6466,.5676;-5.1122,-.9124,-1.6146;-2.9314,.6192,-.6518;-3.9953,1.237,-1.3586;-5.0814,.4315,-1.8404;-3.9384,2.6387,-1.5156;-4.7405,3.1537,-2.0381;-2.8648,3.3367,-.9939;-1.8509,2.6273,-.322;-5.9438,-1.5134,-1.973;-2.9992,-4.5442,.3845;-4.8927,-3.5663,-.9355;-1.1495,-3.0362,1.1437;-5.8886,.9197,-2.3804;-2.7919,4.4151,-1.0937;-.9856,3.1393,.0903;-1.8811,1.3107,-.1471;-1.9486,-1.3411,.3101;1.1044,.2636,1.6711;1.7389,.5165,2.7918;1.0419,.7726,3.8878;2.9988,.5202,2.8257;3.3806,1.1485,5.7541;-2.6932,.36,3.027;-1.5055,.4689,3.3494;-.3185,.6371,3.7079;-4.0517,.2125,2.619;-4.7811,-.9543,2.9371;-4.6917,1.2179,1.8623;-6.0912,-1.1146,2.4922;-4.3008,-1.733,3.5219;-6.0028,1.0499,1.4234;-4.1482,2.1282,1.632;-6.7077,-.1177,1.7294;-6.6335,-2.0237,2.7403;-6.4725,1.8315,.8318;-7.728,-.2493,1.3786;/R:/0/N:39,35,37,13,2,33,34,11,3,10,7,29,30,14,6,32,9,4,8,5,25,28,1,22,23,26,27,24/E:(2,3)(6,7)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2 g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3479569.1.iqtc08.q/Gau-37989.inp" -scrdir="/scratch/3479569.1.iqtc08.q/" mem=3GB nprocshared=14 #p opt=(modredundant) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=to 1/14=-1,18=120,19=15,26=4,38=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=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(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=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 Title Card Required B F 30 31 B F 26 31 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 12 12 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/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 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 26 27 29 29 30 32 32 33 33 34 34 35 35 37 37 39 23 24 30 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 31 28 30 32 31 33 34 35 36 37 38 39 40 39 41 42 2.1267 1.9351 2.1294 1.382 1.4066 1.0854 1.4117 1.0869 1.4176 1.4361 1.4427 1.3583 1.0861 1.3311 1.363 1.0868 1.4188 1.355 1.4355 1.4116 1.087 1.087 1.3828 1.4081 1.0854 1.0867 1.3285 1.3124 1.3239 1.2604 3.4453 3.0155 1.3789 3.0192 1.2355 1.426 1.2513 1.4123 1.4117 1.3929 1.0858 1.3928 1.085 1.3985 1.0872 1.3978 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 8 1 1 5 1 24 24 26 26 1 1 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 23 23 23 24 25 25 25 28 30 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 24 30 30 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 14 5 6 6 25 26 27 27 27 29 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 131.7467 113.7838 99.7205 119.0959 121.2879 119.6162 119.2807 121.0817 119.6367 117.4173 123.2297 119.3373 119.5854 122.9204 117.4673 121.1236 123.1507 115.7251 121.111 118.3653 120.5201 119.6254 117.353 122.9926 119.3529 117.2298 123.3921 120.9798 120.5548 118.4609 119.6156 119.38 121.0032 118.998 121.2603 119.7418 121.138 123.0712 115.7907 118.3207 113.6742 125.5436 118.1338 128.5567 119.3226 120.4552 120.2218 43.5932 93.4864 88.5736 120.8638 120.7688 118.3539 120.5927 119.0351 120.3658 120.6501 118.9597 120.3892 120.4534 119.5052 120.0413 120.4309 119.4406 120.1262 119.5073 120.2358 120.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 24 30 29 24 30 29 25 29 30 25 29 30 28 32 31 28 32 31 30 2 1 30 2 1 -1 -1 -1 -2 -2 -2 179.5159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3962 182.06 179.4012 180.7522 177.6589 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 24 24 30 30 23 30 23 23 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 21 1 1 27 1 1 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 24 24 26 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 23 23 23 23 24 24 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 25 25 28 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 5 6 5 6 25 25 29 31 29 31 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 14 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 8 8 26 27 25 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 -139.2938 59.622 90.8688 -70.2154 -133.7849 0.7447 -36.5636 145.7776 178.9747 1.3158 0.0058 -179.6379 179.9501 0.3064 179.952 0.2522 0.0067 -179.6931 -0.0634 -178.6125 179.5855 1.0363 -178.1862 -0.1231 0.4216 178.4848 177.9152 -1.406 -0.6074 -179.9286 0.3564 178.4573 -177.8112 0.2897 -162.23 0.3654 15.8716 178.4671 159.8951 -0.4305 -19.8197 179.8548 -0.0026 -179.2211 179.3041 0.0856 -0.9567 177.2788 -178.9456 -0.7102 -177.9092 0.1226 0.7912 -179.9743 -177.3295 1.905 -179.1136 0.4975 -0.9558 178.6554 0.2398 -179.7792 179.8454 -0.1736 179.2152 -0.8826 -0.7661 179.1361 0.6923 -179.4007 -4.0538 176.1693 -0.4749 104.3659 -73.3069 -177.5297 1.5545 1.1449 -179.771 177.6299 -2.7281 -1.0459 178.5961 -0.3847 179.4823 -179.4566 0.4104 0.185 -179.2628 -179.4518 1.1004 -0.4989 179.6018 179.6349 -0.2645 0.5985 -179.5021 -179.9575 -0.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 231 252 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 26 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00595 0.00824 0.01188 0.01477 0.01654 0.01697 0.01799 0.01824 0.01881 0.01936 0.01946 0.02005 0.02035 0.02038 0.02071 0.02090 0.02097 0.02107 0.02114 0.02123 0.02134 0.02142 0.02152 0.02167 0.02171 0.02185 0.02210 0.02264 0.02291 0.02326 0.02399 0.02489 0.02582 0.02681 0.02742 0.02901 0.03044 0.03776 0.05825 0.06585 0.10196 0.11705 0.14942 0.15390 0.15881 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16009 0.16027 0.16158 0.16380 0.16541 0.17505 0.21990 0.22065 0.22151 0.22241 0.22438 0.22626 0.23427 0.23516 0.23629 0.24578 0.24860 0.25348 0.26058 0.27424 0.31573 0.34749 0.35138 0.35157 0.35164 0.35175 0.35180 0.35184 0.35187 0.35213 0.35276 0.35349 0.35355 0.35406 0.35446 0.36638 0.39792 0.39976 0.40261 0.40842 0.41608 0.41903 0.42217 0.42568 0.43486 0.43691 0.44649 0.45084 0.45456 0.46227 0.46885 0.47181 0.48984 0.51054 0.53000 0.56026 0.57578 0.57931 0.59834 0.67076 0.73855 0.78435 0.90315 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -9.31353736e-07 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 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4.01486 3.64672 4.08519 2.61227 2.65785 2.05101 2.66774 2.05376 2.67881 2.71377 2.72864 2.56646 2.05224 2.51398 2.57611 2.05374 2.68144 2.55975 2.71296 2.66747 2.05412 2.05425 2.61429 2.66025 2.05119 2.05342 2.50958 2.48105 2.49927 2.38319 6.40330 5.59957 2.60572 5.60523 2.33334 2.69681 2.36469 2.66698 2.66725 2.63222 2.05158 2.63230 2.05139 2.64241 2.05431 2.64180 2.05399 2.05367 2.28109 2.01319 1.74796 2.07856 2.11713 2.08750 2.08203 2.11297 2.08818 2.04969 2.15107 2.08232 2.08678 2.14333 2.05279 2.11463 2.14798 2.02057 2.11453 2.06550 2.10313 2.08850 2.05063 2.14362 2.08215 2.04658 2.15412 2.11189 2.10410 2.06710 2.08717 2.08414 2.11184 2.07672 2.11639 2.09007 2.11532 2.14587 2.02200 2.06942 2.00515 2.19660 2.06474 2.23339 2.08441 2.10130 2.09747 0.77471 1.55384 1.51987 2.10598 2.10810 2.06747 2.10433 2.07610 2.10267 2.10484 2.07542 2.10274 2.10174 2.08685 2.09457 2.10126 2.08584 2.09602 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0.00002 0.00021 -0.00010 0.00026 -0.00005 0.00007 -0.00022 -0.00035 -0.00033 0.00027 0.00025 0.00023 0.00009 0.00009 0.00008 0.00008 -0.00008 -0.00001 -0.00007 0.00000 -0.00004 -0.00006 -0.00004 -0.00007 0.00002 -0.00002 -0.00005 -0.00009 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00006 0.00004 4.01516 3.64670 4.08501 2.61227 2.65784 2.05101 2.66773 2.05376 2.67882 2.71377 2.72864 2.56646 2.05224 2.51398 2.57610 2.05374 2.68144 2.55976 2.71297 2.66746 2.05412 2.05425 2.61430 2.66024 2.05119 2.05342 2.50959 2.48110 2.49924 2.38320 6.40356 5.59979 2.60572 5.60547 2.33335 2.69680 2.36469 2.66698 2.66726 2.63221 2.05158 2.63229 2.05140 2.64241 2.05431 2.64181 2.05399 2.05367 2.28073 2.01296 1.74826 2.07856 2.11711 2.08751 2.08203 2.11295 2.08820 2.04969 2.15108 2.08232 2.08676 2.14334 2.05280 2.11463 2.14799 2.02056 2.11454 2.06550 2.10311 2.08853 2.05062 2.14361 2.08213 2.04659 2.15411 2.11189 2.10410 2.06710 2.08718 2.08413 2.11185 2.07672 2.11639 2.09007 2.11533 2.14587 2.02199 2.06943 2.00503 2.19669 2.06473 2.23309 2.08443 2.10126 2.09748 0.77467 1.55389 1.51968 2.10595 2.10811 2.06748 2.10433 2.07609 2.10269 2.10483 2.07540 2.10276 2.10173 2.08686 2.09457 2.10126 2.08585 2.09601 2.08672 2.09811 2.09835 3.13150 3.12022 3.07358 3.10758 3.14615 3.15706 -2.29581 1.04584 1.68989 -1.25164 -2.42721 -0.04199 -0.51620 2.60993 -3.04413 0.08200 -0.00379 -3.14081 3.13950 0.00248 -3.13720 0.00602 0.00272 -3.13725 -0.00286 -3.12914 3.13423 0.00795 -3.10693 0.00822 0.01998 3.13512 3.11683 -0.01693 -0.00918 3.14025 -0.01447 3.09655 -3.13097 -0.01995 -2.96397 -0.00633 0.15166 3.10930 2.93443 -0.00094 -0.20562 -3.14099 -0.00752 -3.13431 3.12607 -0.00071 -0.00189 3.11237 -3.11122 0.00304 -3.10888 0.00110 0.01302 3.14012 -3.09945 0.02764 -3.13943 -0.00631 -0.02640 3.10672 0.00558 -3.13583 3.13858 -0.00283 -3.14096 -0.00136 0.00046 3.14005 -0.00201 3.13768 -0.08139 3.06389 -0.02204 1.64154 -1.42654 -3.07519 0.05307 0.00543 3.13369 3.07493 -0.04570 -0.00561 -3.12624 -0.00080 3.13335 -3.12886 0.00529 0.00117 -3.12845 3.12147 -0.00815 -0.00374 3.13489 -3.13786 0.00077 0.00356 -3.13508 3.13310 -0.00553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001495 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.212128e-08 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 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 26 27 29 29 30 32 32 33 33 34 34 35 35 37 37 39 23 24 30 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 31 28 30 32 31 33 34 35 36 37 38 39 40 39 41 42 2.1246 1.9298 2.1618 1.3824 1.4065 1.0853 1.4117 1.0868 1.4176 1.4361 1.4439 1.3581 1.086 1.3303 1.3632 1.0868 1.419 1.3546 1.4356 1.4116 1.087 1.0871 1.3834 1.4077 1.0854 1.0866 1.328 1.3129 1.3226 1.2611 3.3885 2.9632 1.3789 2.9662 1.2348 1.4271 1.2513 1.4113 1.4114 1.3929 1.0857 1.393 1.0856 1.3983 1.0871 1.398 1.0869 1.0868 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0049|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 8 1 1 5 1 24 24 26 26 1 1 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 23 23 23 24 25 25 25 28 30 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 24 30 30 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 14 5 6 6 25 26 27 27 27 29 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 130.6967 115.3473 100.1506 119.0926 121.3026 119.6047 119.2914 121.064 119.6441 117.4389 123.2474 119.308 119.5637 122.8038 117.6159 121.1592 123.0704 115.7703 121.1538 118.3444 120.5002 119.6625 117.4923 122.8206 119.2982 117.2602 123.4218 121.0026 120.5558 118.4363 119.5861 119.4124 120.9997 118.9874 121.2602 119.7524 121.1989 122.9492 115.8518 118.5693 114.8867 125.8556 118.301 127.9639 119.4278 120.3955 120.1763 44.3873 89.0284 87.0822 120.6635 120.7853 118.4575 120.5693 118.9519 120.4743 120.5986 118.9126 120.4779 120.4208 119.5676 120.0102 120.3935 119.5097 120.0932 119.5593 120.2131 120.2274 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 24 30 29 24 30 25 29 30 25 29 28 32 31 28 32 30 2 1 30 2 -1 -1 -1 -2 -2 179.4173 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7774 176.1106 178.0232 180.27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 24 24 30 30 23 30 23 23 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 21 1 1 27 1 1 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 24 24 26 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 23 23 23 23 24 24 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 25 25 28 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 5 6 5 6 25 25 29 31 29 31 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 14 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 8 8 26 27 25 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 -131.5305 59.9208 96.8166 -71.7322 -139.1057 -2.4192 -29.559 149.5616 -174.4242 4.6964 -0.2178 -179.9557 179.8837 0.1458 -179.75 0.3435 0.1503 -179.7562 -0.162 -179.2827 179.5796 0.4589 -178.0152 0.4694 1.1415 179.6261 178.5799 -0.9746 -0.5252 179.9203 -0.8237 177.4251 -179.3862 -1.1373 -169.8329 -0.3633 8.6794 178.1491 168.1449 -0.0521 -11.7663 -179.9632 -0.431 -179.5806 179.1139 -0.0357 -0.1132 178.3234 -178.2647 0.1719 -178.1236 0.0657 0.7486 179.9158 -177.5863 1.5808 -179.8732 -0.3576 -1.5067 178.0089 0.3144 -179.6721 179.8228 -0.1636 -179.9755 -0.0719 0.0112 179.9147 -0.1196 179.7887 -4.6431 175.567 -1.2785 94.0387 -81.7482 -176.2005 3.0358 0.3065 179.5427 176.185 -2.618 -0.3175 -179.1205 -0.0438 179.5314 -179.2683 0.3068 0.0657 -179.2456 178.85 -0.4614 -0.2138 179.6156 -179.7871 0.0423 0.2028 -179.6266 179.5101 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 2 3 4 5 6 7 8 9 10 11 13 14 25 29 30 32 33 34 35 37 39 22 23 24 26 27 12 15 16 17 18 19 20 21 31 36 38 40 41 42 6-31G* 1 28 SDD 1 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 55 9 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 4.0797507 2.4174064 84.54773062 16.65417395 0.00000000 0.00000000 P - G 2 2 5.5140802 2.1603168 157.04905939 26.42330704 0.00000000 0.00000000 D - G 2 2 1.8074100 0.8581822 13.17275381 3.34283398 0.00000000 0.00000000 F - G 2 3.1232691 -28.88430917 0.00000000 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 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 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 42 42 42 1.00e+00 60 F Grimme-D3 -0.0579042660 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 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 0 524.6877499999999 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6.092531 7.728127 8.785712 2.466310 3.589102 4.777432 1.411304 0.000000 4.058034 5.140227 4.857451 4.046986 3.506983 4.694522 4.348587 3.259339 3.633080 4.174083 4.143677 4.833474 4.288434 3.955037 5.127035 6.009346 5.567193 5.316745 4.857813 5.056923 4.544417 3.470219 3.917190 5.893182 6.556881 6.116184 7.812008 8.949168 2.467924 3.597837 4.794845 1.411446 2.425353 0.000000 5.320275 4.046621 3.868856 3.888174 4.079818 4.235437 4.432070 4.748461 5.185923 5.032271 6.189920 6.789205 6.685701 6.295588 4.759597 4.524405 4.231471 4.823794 5.739370 7.592468 6.966345 5.392059 4.271006 7.136852 7.835464 7.454852 9.042456 10.175313 3.740529 4.921382 6.132749 2.435471 1.392908 2.792588 0.000000 4.226663 3.705779 4.245870 4.456303 4.130047 3.362533 5.496488 4.949361 5.886228 6.110221 6.881611 7.715747 7.027508 6.220479 6.040284 4.047580 4.915693 3.481329 7.027188 7.948742 6.637337 5.175894 3.613555 5.745528 6.254170 5.826738 7.397204 8.362226 2.679680 3.550937 4.599208 2.157267 1.085651 3.407176 2.157006 0.000000 5.220245 5.292513 4.722253 3.970168 3.917150 5.212826 3.932729 3.804795 3.766643 3.840397 4.367826 4.811865 4.886417 4.875797 4.477939 6.105671 5.188697 5.978057 4.331051 5.643818 5.623272 4.403836 4.605191 7.117451 7.864685 7.474274 9.114066 10.316387 3.741887 4.927965 6.146462 2.435989 2.793302 1.392953 2.416262 3.878904 0.000000 3.993559 5.863969 5.569575 4.577373 3.833060 5.262144 4.766997 3.175643 3.462253 4.296917 3.616127 4.320164 3.505694 3.229046 5.639022 6.800124 6.336740 5.853089 4.908145 4.152327 3.731607 3.085183 4.276428 5.698223 6.315908 5.868904 7.548769 8.663372 2.681371 3.565488 4.629965 2.156886 3.406761 1.085551 3.878024 4.299960 2.157001 0.000000 5.765055 4.797056 4.241558 3.890314 4.187863 5.016556 3.976845 4.523119 4.586360 4.322062 5.445179 5.874011 6.086824 5.983885 4.266590 5.429999 4.513202 5.770247 4.836836 6.921557 6.753729 5.286578 4.764133 7.671499 8.435916 8.066117 9.672700 10.877171 4.244279 5.477393 6.722016 2.818712 2.422372 2.421801 1.398305 3.408273 1.397983 3.407662 0.000000 6.090056 4.078554 3.973129 4.336750 4.745008 4.529032 4.910665 5.601143 6.034371 5.708725 7.123198 7.690259 7.689731 7.291110 5.042504 4.306777 4.121589 5.048552 6.385278 8.621296 7.972919 6.315549 4.852031 7.836022 8.527636 8.174587 9.694867 10.808981 4.611935 5.727568 6.891269 3.416953 2.148569 3.879670 1.087093 2.479950 3.402942 4.965073 2.158144 0.000000 5.930944 6.109447 5.367620 4.463330 4.490318 6.076596 4.079472 4.118376 3.707771 3.704116 4.054777 4.271789 4.691538 4.987316 4.556400 6.960904 5.746001 6.903587 3.934254 5.324530 5.780453 4.754731 5.365600 7.801622 8.572984 8.204330 9.811038 11.043159 4.612716 5.736270 6.911450 3.416799 3.880191 2.147852 3.403382 4.965758 1.086926 2.478972 2.158599 4.304140 0.000000 6.771341 5.334224 4.601629 4.340703 4.909514 5.777173 4.160254 5.258115 5.097119 4.557064 5.942032 6.205194 6.745509 6.806679 4.185419 5.882479 4.624552 6.582784 4.877033 7.548224 7.638961 6.153769 5.609698 8.687676 9.491384 9.147949 10.721810 11.962342 5.330758 6.563482 7.807106 3.905451 3.406719 3.406373 2.160019 4.306200 2.159880 4.305928 1.086753 2.488894 2.490090 0.000000 0.2725858 0.0555954 0.0538122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 466 466 466 466 466 MxSgAt= 42 MxSgA2= 42. 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 465 465 465 465 465 MxSgAt= 42 MxSgA2= 42. 1 -5.19012262e-01 5.39162704e-01 2.27173103e+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 29 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 8 6 8 8 55 6 6 1 6 6 6 6 1 6 1 6 1 1 1 0.002179292 -0.000058363 -0.000898723 0.000106755 -0.000091616 -0.000231175 -0.000086701 -0.000199149 -0.000396440 -0.000063319 0.000146165 -0.000037039 -0.000132095 -0.000667593 -0.000319714 0.000810372 0.000216889 0.000269376 0.000264070 0.000441117 -0.000506023 0.000361572 0.000537519 -0.001356908 0.000845455 0.000241001 -0.001789572 0.000619772 -0.000245377 -0.000616330 -0.000197611 -0.000586249 -0.000615353 -0.000001379 -0.000052076 -0.000058489 0.000575049 0.000099918 0.000132589 0.000656120 0.000534349 0.000091930 -0.000004202 -0.000016916 0.000214225 0.000034165 0.000017630 0.000048499 0.000019028 0.000037265 0.000064721 -0.000148046 -0.000004153 0.000207800 0.000010477 0.000067574 0.000149822 0.000103924 -0.000010613 -0.000076138 -0.000332562 0.000148116 0.000557864 -0.002078294 0.000887869 0.001054738 -0.002659262 -0.001156731 0.001493388 -0.000181818 -0.000458527 -0.000621111 -0.000727702 0.000399417 0.001914389 -0.000627017 0.000041032 0.000111749 0.000481890 0.000316488 0.000950405 -0.001298882 -0.000484987 -0.002353030 0.000793361 0.000140265 -0.001427148 0.003244090 0.001495200 0.003100263 -0.001890584 -0.001018140 -0.002658722 -0.001026834 -0.000260310 0.002208317 0.000708649 -0.000312218 -0.001380968 -0.001079276 0.000438725 0.002292088 -0.000055691 -0.000073020 0.000235287 0.000295712 -0.000010641 -0.000027235 -0.000112248 -0.000154062 0.000869166 0.000578440 -0.000310682 -0.001010348 0.000107661 0.000045258 0.000271905 -0.000071361 0.000020320 -0.000099226 -0.000022662 -0.000173645 0.000205070 0.000001690 0.000072951 0.000036100 0.003244090 0.000902478 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1361.50160799693 -1361.50160977965 -0.000001782727 -1361.50160971270 0.000000066956 -1361.50160980873 -0.000000096034 -1361.50160981719 -0.000000008456 -1361.50160981866 -0.000000001471 -1361.50160981885 -0.000000000194 -1361.50160981892 -0.000000000069 -1361.50160982 8 1.271967483980e+03 -8.837969982570e+03 3.384206551269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 702142 IEndB= 702142 NGot= 402653184 MDV= 402192833 LenX= 402192833 LenY= 401967683 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT41578.800S Tue Nov 25 11:03:23 2025 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.035964 -0.152554 -0.172875 0.164712 0.225533 0.031198 -0.190608 0.205835 0.165199 -0.194655 -0.177846 0.161398 -0.155652 0.022242 0.152336 0.162371 0.161591 0.192487 0.151156 0.162354 0.191899 -0.412569 -0.433522 -0.535322 0.672771 -0.702111 -0.638224 0.884625 0.118619 -0.447332 0.381850 0.004317 -0.154137 -0.161514 -0.147932 0.150101 -0.139041 0.155980 -0.140325 0.135854 0.132832 0.132995 0.00000 -10.23554 -10.22689 -10.22657 -10.22159 -10.22119 -10.20566 -10.20554 -10.20385 -10.20263 -10.19589 -10.19529 -10.19470 -10.19415 -10.19274 -10.17470 -10.17454 -10.17393 -10.17333 -10.17292 -10.14815 -10.12965 -4.43598 -2.73458 -2.73156 -2.72651 -1.02733 -0.98066 -0.96468 -0.93912 -0.86478 -0.86211 -0.85151 -0.84435 -0.81040 -0.80399 -0.75951 -0.75053 -0.74762 -0.73364 -0.69329 -0.65951 -0.64802 -0.63707 -0.60515 -0.60179 -0.59231 -0.55771 -0.53857 -0.52320 -0.51583 -0.50496 -0.50305 -0.49729 -0.48796 -0.48563 -0.47721 -0.46830 -0.45934 -0.44076 -0.43835 -0.43482 -0.42559 -0.42369 -0.41826 -0.41401 -0.41097 -0.40945 -0.40472 -0.39049 -0.37282 -0.36379 -0.35915 -0.35730 -0.34873 -0.34739 -0.34360 -0.34080 -0.33398 -0.31161 -0.30341 -0.30039 -0.29206 -0.28860 -0.24831 -0.24491 -0.24017 -0.23602 -0.23328 -0.22526 -0.21594 -0.21192 -0.19045 -0.18965 -0.18106 -0.17750 -0.16494 -0.15770 -0.14571 -0.05548 -0.05514 -0.02319 -0.01215 -0.00868 0.00902 0.01015 0.01323 0.01695 0.01963 0.03260 0.05133 0.05959 0.06367 0.07349 0.08529 0.09130 0.10051 0.11308 0.12095 0.12371 0.12437 0.13134 0.13705 0.15371 0.15793 0.16212 0.16566 0.18162 0.18907 0.19398 0.19509 0.19870 0.20032 0.20986 0.22716 0.22783 0.23538 0.24113 0.25648 0.26201 0.26427 0.27866 0.28525 0.28970 0.29716 0.29754 0.30717 0.30825 0.31054 0.31530 0.31759 0.32847 0.33263 0.34218 0.34318 0.34810 0.36612 0.37154 0.38397 0.39183 0.40012 0.41476 0.42736 0.44921 0.45247 0.46208 0.47172 0.48382 0.48518 0.50150 0.50660 0.51085 0.52442 0.52762 0.53675 0.54568 0.54970 0.55630 0.55931 0.56590 0.56753 0.57296 0.57490 0.58301 0.58426 0.59561 0.59942 0.60703 0.61237 0.61449 0.61565 0.62146 0.62561 0.62643 0.63826 0.64109 0.65273 0.65647 0.65938 0.66770 0.67266 0.68030 0.68781 0.70052 0.71189 0.71597 0.72131 0.73332 0.74391 0.74859 0.75197 0.78011 0.78502 0.79221 0.80364 0.80792 0.82155 0.82393 0.82720 0.83099 0.83526 0.84440 0.85148 0.85327 0.85477 0.85930 0.86046 0.86995 0.88113 0.89047 0.89364 0.90767 0.91177 0.92032 0.92932 0.93916 0.96145 0.96693 0.96999 0.98165 0.98306 0.98912 0.99394 1.00446 1.00726 1.01889 1.02393 1.03447 1.04131 1.04571 1.06120 1.08195 1.08411 1.10325 1.11441 1.12126 1.12824 1.14119 1.14983 1.15925 1.16419 1.16783 1.17574 1.18110 1.19480 1.21719 1.22411 1.23318 1.24011 1.24402 1.24761 1.25569 1.25996 1.26338 1.27355 1.28396 1.29986 1.31141 1.31868 1.32924 1.36030 1.36499 1.37584 1.38172 1.39979 1.40656 1.43415 1.44225 1.44647 1.45651 1.46232 1.46610 1.47171 1.47987 1.48729 1.48872 1.49305 1.49938 1.50829 1.51033 1.51276 1.52213 1.53471 1.53724 1.55929 1.58293 1.61975 1.62762 1.63788 1.66196 1.67550 1.69815 1.71863 1.73918 1.75790 1.77646 1.78046 1.79953 1.80189 1.81177 1.82336 1.83345 1.83559 1.85063 1.85499 1.85835 1.87606 1.87899 1.89214 1.89960 1.90369 1.92195 1.92581 1.93095 1.94197 1.94619 1.95420 1.96100 1.96555 1.97262 1.98106 1.98403 1.98575 1.99562 2.00479 2.00933 2.01964 2.03600 2.04736 2.07173 2.07853 2.08505 2.10882 2.12257 2.12766 2.15001 2.15551 2.16177 2.17428 2.18068 2.19037 2.20014 2.20590 2.21195 2.22582 2.23180 2.23716 2.24921 2.25831 2.28357 2.28678 2.29442 2.30252 2.30922 2.31685 2.31823 2.33512 2.34443 2.35183 2.37406 2.37906 2.39545 2.40590 2.43067 2.48711 2.50148 2.54283 2.58089 2.60518 2.61658 2.62601 2.63093 2.63757 2.64394 2.65852 2.66129 2.68376 2.69164 2.71002 2.72594 2.72889 2.74523 2.74752 2.75190 2.75508 2.76187 2.79909 2.81950 2.83599 2.85798 2.86397 2.87982 2.88448 2.88996 2.90424 2.92980 2.93529 2.95871 2.98895 3.01614 3.02202 3.05695 3.13234 3.14334 3.16244 3.19079 3.25724 3.33950 3.35514 3.43576 3.51232 3.52358 3.62020 19.66897 20.22401 20.27007 20.54149 57.62256 57.66966 57.79286 78.48183 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.040571 -0.153695 -0.171571 0.164601 0.225444 0.030617 -0.194230 0.211770 0.158735 -0.197236 -0.174070 0.161968 -0.158797 0.024607 0.152622 0.161634 0.161273 0.191892 0.152277 0.162156 0.192666 -0.416366 -0.434510 -0.535582 0.677051 -0.706846 -0.641403 0.884686 0.103333 -0.436672 0.401956 -0.002268 -0.155474 -0.160162 -0.144803 0.150230 -0.141542 0.154073 -0.142289 0.135329 0.135028 0.132997 0.00000 -3.29490731e-01 7.47371143e-01 1.88716994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8375 1.8996 4.7967 5.2267 -121.5505 -143.9913 -100.8875 20.1986 74.1775 10.0295 0.5926 -21.8482 21.2556 20.1986 74.1775 10.0295 1058.0885 -96.1086 -206.4920 306.7203 -13.1477 -121.5251 771.8487 79.4416 -215.4302 119.4450 -12619.9329 -2432.8783 -3891.3280 -28.4935 773.6862 -338.9611 -341.5372 1948.6455 400.9234 -2385.2974 -2182.5399 -1456.5064 106.9198 -23.2555 402.4411 0 -1361.5016098 6.177E-9 5.662E-4 0.440593,-16.2435967,15.8030037,15.0171927,55.1491882,7.4566993 C01 [X(C21H14Cs1Cu1N2O3)] -0.3294907 0.7473711 1.8871699 0.000000098 0.000042919 0.000006405 0.000009886 0.000000894 0.000004450 -0.000005877 0.000007454 -0.000004067 -0.000002613 -0.000004197 0.000001533 0.000009326 0.000019884 0.000004875 -0.000024200 -0.000007909 -0.000019777 0.000009663 -0.000000588 -0.000003644 -0.000012775 -0.000018057 -0.000005205 0.000010992 0.000012491 -0.000002257 -0.000004519 -0.000004703 0.000000973 -0.000001651 -0.000008191 -0.000004973 0.000006610 -0.000002341 -0.000005737 0.000004229 -0.000004226 0.000012207 0.000013138 0.000008728 -0.000021569 0.000000245 -0.000000185 0.000000320 -0.000004240 0.000000044 0.000004447 0.000001962 -0.000002374 0.000001602 -0.000000596 0.000000386 0.000003822 0.000004894 -0.000001846 -0.000004200 0.000003802 -0.000001888 -0.000004239 -0.000004468 -0.000002686 0.000007472 -0.000001950 0.000000545 0.000001050 0.000024381 -0.000043506 0.000034198 0.000000175 -0.000011088 -0.000025574 -0.000005678 0.000006628 0.000030709 -0.001990871 -0.000147093 -0.000135079 -0.000005462 -0.000007403 -0.000000693 -0.000001027 0.000003614 0.000014024 -0.000007184 0.000004501 -0.000010284 0.004975119 0.000663945 0.001064021 -0.002988027 -0.000523319 -0.000923500 0.000004804 -0.000008799 0.000003695 -0.000003937 0.000000908 -0.000002169 -0.000015775 0.000009620 -0.000006904 -0.000004378 0.000003858 -0.000001135 -0.000003568 0.000006175 0.000003141 0.000008554 0.000008052 -0.000007125 0.000004625 -0.000000375 -0.000001510 0.000002519 -0.000005819 0.000001241 -0.000003143 0.000003029 -0.000004552 -0.000002253 -0.000000202 -0.000001645 -0.000000826 0.000003116 -0.000004345 524.6877499999999 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3-1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNOCOOCs3C2C3HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s25;s25s26s27;;s1s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-.8876,.1052,1.4545;-3.2727,-3.4119,.255;-4.2077,-2.8671,-.6052;-4.1219,-1.4988,-.9418;-3.0658,-.7493,-.3654;-2.2555,-2.5883,.7699;-5.0551,-.8426,-1.814;-2.9601,.6636,-.6441;-3.9034,1.282,-1.505;-4.9485,.4886,-2.0878;-3.7743,2.672,-1.7137;-4.4779,3.1847,-2.3646;-2.7586,3.3631,-1.0775;-1.8733,2.6574,-.2408;-5.858,-1.4324,-2.2484;-3.3089,-4.4593,.5372;-5.0075,-3.4739,-1.0213;-1.5014,-2.9821,1.445;-5.6643,.9769,-2.7441;-2.6348,4.433,-1.2123;-1.0633,3.1641,.2766;-1.967,1.3496,-.0294;-2.1487,-1.2956,.4741;1.0306,.1412,1.6626;1.7212,.4714,2.7293;1.0881,.9219,3.7995;2.9778,.3646,2.7342;3.4748,1.2218,5.5299;-2.6721,.4592,3.1271;-1.4981,.66,3.4527;-.2842,.8231,3.7094;-4.0192,.2064,2.7298;-4.6161,-1.0501,2.9679;-4.7591,1.1796,2.0244;-5.9033,-1.3211,2.5097;-4.0515,-1.8072,3.5033;-6.0457,.9002,1.5695;-4.3017,2.1437,1.8245;-6.6238,-.3503,1.8071;-6.3444,-2.2971,2.6956;-6.5948,1.6584,1.0173;-7.6254,-.5675,1.4457;/R:/0/N:39,35,37,2,13,33,34,3,11,7,10,29,30,6,14,32,4,9,5,8,25,28,1,23,22,26,27,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.4 Gaussian 09 GINC-G4NODEC7 ROOT Title Card Required ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524.6877499999999 AuxInfo=1/0/N:2,13,3,11,7,10,6,14,4,9,5,8,23,22;30,29,39,35,37,33,34,32;25,24,26,27;28;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(4,5)(6,7);(2,3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2-1,3-1,4-1;;/rA:42nCuC3C3C3C3C3C3C3C3C3C3HC3C3HHHHHHHNNOCOOCs3C2C3HC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s2;s4;s5;s8;s7s9;s9;s11;s11;s13;s7;s2;s3;s6;s10;s13;s14;s1s8s14;s1s5s6;s1;s24;s25;s25;s25s26s27;;s1s29;s30;s29;s32;s32;s33;s33;s34;s34;s35s37;s35;s37;s39;/rC:-.8876,.1052,1.4545;-3.2727,-3.4119,.255;-4.2077,-2.8671,-.6052;-4.1219,-1.4988,-.9418;-3.0658,-.7493,-.3654;-2.2555,-2.5883,.7699;-5.0551,-.8426,-1.814;-2.9601,.6636,-.6441;-3.9034,1.282,-1.505;-4.9485,.4886,-2.0878;-3.7743,2.672,-1.7137;-4.4779,3.1847,-2.3646;-2.7586,3.3631,-1.0775;-1.8733,2.6574,-.2408;-5.858,-1.4324,-2.2484;-3.3089,-4.4593,.5372;-5.0075,-3.4739,-1.0213;-1.5014,-2.9821,1.445;-5.6643,.9769,-2.7441;-2.6348,4.433,-1.2123;-1.0633,3.1641,.2766;-1.967,1.3496,-.0294;-2.1487,-1.2956,.4741;1.0306,.1412,1.6626;1.7212,.4714,2.7293;1.0881,.9219,3.7995;2.9778,.3646,2.7342;3.4748,1.2218,5.5299;-2.6721,.4592,3.1271;-1.4981,.66,3.4527;-.2842,.8231,3.7094;-4.0192,.2064,2.7298;-4.6161,-1.0501,2.9679;-4.7591,1.1796,2.0244;-5.9033,-1.3211,2.5097;-4.0515,-1.8072,3.5033;-6.0457,.9002,1.5695;-4.3017,2.1437,1.8245;-6.6238,-.3503,1.8071;-6.3444,-2.2971,2.6956;-6.5948,1.6584,1.0173;-7.6254,-.5675,1.4457;/R:/0/N:39,35,37,2,13,33,34,3,11,7,10,29,30,6,14,32,4,9,5,8,25,28,1,23,22,26,27,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.4 Title Card Required 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 16 12 16 16 133 12 12 1 12 12 12 12 1 12 1 12 1 1 1 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 12.0000000 15.9949146 15.9949146 132.9054290 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -5.6000000 -3.6000000 -5.6000000 -5.6000000 0.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3479569.1.iqtc08.q/Gau-37990.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 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 25 25 26 26 27 29 29 30 32 32 33 33 34 34 35 35 37 37 39 23 24 30 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 28 31 28 30 32 31 33 34 35 36 37 38 39 40 39 41 42 2.1246 1.9298 2.1618 1.3824 1.4065 1.0853 1.4117 1.0868 1.4176 1.4361 1.4439 1.3581 1.086 1.3303 1.3632 1.0868 1.419 1.3546 1.4356 1.4116 1.087 1.0871 1.3834 1.4077 1.0854 1.0866 1.328 1.3129 1.3226 1.2611 3.3885 2.9632 1.3789 2.9662 1.2348 1.4271 1.2513 1.4113 1.4114 1.3929 1.0857 1.393 1.0856 1.3983 1.0871 1.398 1.0869 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 8 1 1 5 1 24 24 26 26 1 1 29 29 33 32 32 35 32 32 37 33 33 39 34 34 39 35 35 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 23 23 23 24 25 25 25 28 30 30 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 24 30 30 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 14 5 6 6 25 26 27 27 27 29 31 33 34 34 35 36 36 37 38 38 39 40 40 39 41 41 37 42 42 130.6967 115.3473 100.1506 119.0926 121.3026 119.6047 119.2914 121.064 119.6441 117.4389 123.2474 119.308 119.5637 122.8038 117.6159 121.1592 123.0704 115.7703 121.1538 118.3444 120.5002 119.6625 117.4923 122.8206 119.2982 117.2602 123.4218 121.0026 120.5558 118.4363 119.5861 119.4124 120.9997 118.9874 121.2602 119.7524 121.1989 122.9492 115.8518 118.5693 114.8867 125.8556 118.301 127.9639 119.4278 120.3955 120.1763 44.3873 89.0284 87.0822 120.6635 120.7853 118.4575 120.5693 118.9519 120.4743 120.5986 118.9126 120.4779 120.4208 119.5676 120.0102 120.3935 119.5097 120.0932 119.5593 120.2131 120.2274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 24 30 29 24 30 29 25 29 30 25 29 30 28 32 31 28 32 31 30 2 1 30 2 1 -1 -1 -1 -2 -2 -2 179.4173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7774 176.1106 178.0232 180.27 180.8794 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 24 24 30 30 23 30 23 23 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 21 1 1 27 1 1 29 29 34 34 29 29 33 33 32 32 36 36 32 32 38 38 33 33 40 40 34 34 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 24 24 26 30 30 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 23 23 23 23 24 24 30 30 30 30 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 25 25 28 32 32 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 39 39 39 39 5 6 5 6 25 25 29 31 29 31 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 14 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 8 8 26 27 25 33 34 35 36 35 36 37 38 37 38 39 40 39 40 39 41 39 41 37 42 37 42 35 42 35 42 -131.5305 59.9208 96.8166 -71.7322 -139.1057 -2.4192 -29.559 149.5616 -174.4242 4.6964 -0.2178 -179.9557 179.8837 0.1458 -179.75 0.3435 0.1503 -179.7562 -0.162 -179.2827 179.5796 0.4589 -178.0152 0.4694 1.1415 179.6261 178.5799 -0.9746 -0.5252 179.9203 -0.8237 177.4251 -179.3862 -1.1373 -169.8329 -0.3633 8.6794 178.1491 168.1449 -0.0521 -11.7663 -179.9632 -0.431 -179.5806 179.1139 -0.0357 -0.1132 178.3234 -178.2647 0.1719 -178.1236 0.0657 0.7486 179.9158 -177.5863 1.5808 -179.8732 -0.3576 -1.5067 178.0089 0.3144 -179.6721 179.8228 -0.1636 -179.9755 -0.0719 0.0112 179.9147 -0.1196 179.7887 -4.6431 175.567 -1.2785 94.0387 -81.7482 -176.2005 3.0358 0.3065 179.5427 176.185 -2.618 -0.3175 -179.1205 -0.0438 179.5314 -179.2683 0.3068 0.0657 -179.2456 178.85 -0.4614 -0.2138 179.6156 -179.7871 0.0423 0.2028 -179.6266 179.5101 -0.3192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00255 0.00327 0.00423 0.00653 0.00733 0.00749 0.00930 0.01174 0.01318 0.01492 0.01541 0.01640 0.01663 0.01697 0.01711 0.01783 0.01795 0.01824 0.01872 0.01943 0.02107 0.02154 0.02189 0.02303 0.02324 0.02349 0.02407 0.02471 0.02542 0.02567 0.02630 0.02704 0.02726 0.02770 0.02838 0.02875 0.02911 0.02944 0.03223 0.03700 0.05157 0.06067 0.06711 0.09631 0.10967 0.11020 0.11072 0.11580 0.11676 0.11905 0.12132 0.12238 0.12357 0.12570 0.12738 0.12892 0.13089 0.13235 0.13634 0.15837 0.16174 0.17237 0.17745 0.18465 0.18987 0.19343 0.19423 0.19445 0.19961 0.20147 0.20275 0.20455 0.21615 0.22350 0.22610 0.25795 0.26723 0.27556 0.29276 0.30533 0.33216 0.35368 0.35510 0.35820 0.35917 0.36092 0.36110 0.36116 0.36192 0.36236 0.36274 0.36287 0.36413 0.36567 0.36861 0.36993 0.38010 0.38866 0.41267 0.41708 0.42276 0.43259 0.43796 0.43988 0.45660 0.46067 0.47012 0.50001 0.50356 0.51217 0.51283 0.52661 0.53849 0.55550 0.66424 0.68069 0.72181 0.95063 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 62.18 degrees. 1 2 3 1 0.00143701 0.00000834 0.00000000 0.00000020 0.00000158 0.00000078 0.00000078 0.00000002 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 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4.01486 3.64672 4.08519 2.61227 2.65785 2.05101 2.66774 2.05376 2.67881 2.71377 2.72864 2.56646 2.05224 2.51398 2.57611 2.05374 2.68144 2.55975 2.71296 2.66747 2.05412 2.05425 2.61429 2.66025 2.05119 2.05342 2.50958 2.48105 2.49927 2.38319 6.40330 5.59957 2.60572 5.60523 2.33334 2.69681 2.36469 2.66698 2.66725 2.63222 2.05158 2.63230 2.05139 2.64241 2.05431 2.64180 2.05399 2.05367 2.28109 2.01319 1.74796 2.07856 2.11713 2.08750 2.08203 2.11297 2.08818 2.04969 2.15107 2.08232 2.08678 2.14333 2.05279 2.11463 2.14798 2.02057 2.11453 2.06550 2.10313 2.08850 2.05063 2.14362 2.08215 2.04658 2.15412 2.11189 2.10410 2.06710 2.08717 2.08414 2.11184 2.07672 2.11639 2.09007 2.11532 2.14587 2.02200 2.06942 2.00515 2.19660 2.06474 2.23339 2.08441 2.10130 2.09747 0.77471 1.55384 1.51987 2.10598 2.10810 2.06747 2.10433 2.07610 2.10267 2.10484 2.07542 2.10274 2.10174 2.08685 2.09457 2.10126 2.08584 2.09602 2.08670 2.09811 2.09836 3.13142 3.12025 3.07371 3.10709 3.14631 3.15694 -2.29564 1.04581 1.68977 -1.25196 -2.42785 -0.04222 -0.51590 2.61034 -3.04428 0.08197 -0.00380 -3.14082 3.13956 0.00254 -3.13723 0.00600 0.00262 -3.13734 -0.00283 -3.12907 3.13426 0.00801 -3.10695 0.00819 0.01992 3.13507 3.11681 -0.01701 -0.00917 3.14020 -0.01438 3.09665 -3.13088 -0.01985 -2.96414 -0.00634 0.15148 3.10929 2.93468 -0.00091 -0.20536 -3.14095 -0.00752 -3.13427 3.12613 -0.00062 -0.00198 3.11233 -3.11131 0.00300 -3.10884 0.00115 0.01307 3.14012 -3.09947 0.02759 -3.13938 -0.00624 -0.02630 3.10684 0.00549 -3.13587 3.13850 -0.00286 -3.14117 -0.00126 0.00019 3.14010 -0.00209 3.13791 -0.08104 3.06422 -0.02231 1.64129 -1.42678 -3.07528 0.05298 0.00535 3.13361 3.07501 -0.04569 -0.00554 -3.12624 -0.00076 3.13341 -3.12882 0.00535 0.00115 -3.12843 3.12152 -0.00805 -0.00373 3.13488 -3.13788 0.00074 0.00354 -3.13507 3.13304 -0.00557 0.00002 -0.00020 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00010 0.00007 -0.00001 -0.00006 0.00007 -0.00180 0.00002 0.00000 0.00000 -0.00493 0.00000 0.00001 0.00000 0.00000 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3.64698 4.08448 2.61227 2.65790 2.05101 2.66773 2.05376 2.67884 2.71376 2.72860 2.56640 2.05227 2.51384 2.57610 2.05374 2.68143 2.55986 2.71299 2.66744 2.05412 2.05425 2.61431 2.66016 2.05118 2.05339 2.50971 2.48109 2.49927 2.38321 6.40358 5.59967 2.60572 5.60552 2.33338 2.69683 2.36469 2.66697 2.66726 2.63221 2.05158 2.63228 2.05140 2.64240 2.05431 2.64182 2.05399 2.05367 2.27803 2.01235 1.74831 2.07853 2.11711 2.08754 2.08204 2.11294 2.08820 2.04964 2.15109 2.08235 2.08672 2.14338 2.05280 2.11459 2.14802 2.02058 2.11452 2.06552 2.10312 2.08857 2.05062 2.14356 2.08211 2.04665 2.15408 2.11190 2.10411 2.06709 2.08719 2.08412 2.11185 2.07676 2.11638 2.09004 2.11539 2.14586 2.02193 2.06941 2.00365 2.19812 2.06473 2.23290 2.08445 2.10128 2.09745 0.77467 1.55327 1.51976 2.10596 2.10811 2.06749 2.10433 2.07608 2.10270 2.10483 2.07538 2.10278 2.10173 2.08687 2.09456 2.10126 2.08587 2.09600 2.08672 2.09812 2.09834 3.13148 3.12042 3.07303 3.10778 3.14578 3.15723 -2.29777 1.04370 1.69253 -1.24919 -2.42510 -0.04401 -0.51926 2.60669 -3.04267 0.08328 -0.00379 -3.14084 3.13951 0.00247 -3.13724 0.00605 0.00267 -3.13723 -0.00289 -3.12917 3.13422 0.00794 -3.10691 0.00826 0.01999 3.13516 3.11685 -0.01692 -0.00915 3.14026 -0.01453 3.09654 -3.13106 -0.01999 -2.96435 -0.00635 0.15131 3.10931 2.93447 -0.00096 -0.20551 -3.14095 -0.00753 -3.13433 3.12607 -0.00073 -0.00182 3.11247 -3.11120 0.00309 -3.10897 0.00107 0.01299 3.14010 -3.09952 0.02758 -3.13947 -0.00633 -0.02641 3.10674 0.00555 -3.13590 3.13858 -0.00288 -3.14098 -0.00131 0.00047 3.14015 -0.00204 3.13774 -0.08031 3.06497 -0.02193 1.64286 -1.42550 -3.07530 0.05298 0.00540 3.13368 3.07505 -0.04561 -0.00557 -3.12623 -0.00080 3.13334 -3.12888 0.00527 0.00115 -3.12848 3.12148 -0.00815 -0.00372 3.13489 -3.13784 0.00078 0.00355 -3.13506 3.13311 -0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.008201 0.001443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858484e-07 Grimme-D3 -0.0571948926 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 4.415604 0.000000 4.909200 1.382352 0.000000 4.333151 2.411089 1.411709 0.000000 2.964252 2.741747 2.417997 1.417563 0.000000 3.097534 1.406475 2.404109 2.756898 2.308125 0.000000 5.380537 3.749562 2.505629 1.436067 2.462672 4.190728 0.000000 3.001903 4.185128 3.744808 2.472698 1.443932 3.615303 2.833060 0.000000 4.386236 5.052486 4.256414 2.845629 2.475141 4.782239 2.436294 1.418959 0.000000 5.402363 4.848762 3.742676 2.438485 2.836086 4.988551 1.363219 2.463381 1.435639 0.000000 4.995912 6.414142 5.665570 4.255881 3.745018 6.012139 3.742072 2.416774 1.411566 2.507182 0.000000 6.079467 7.199310 6.308190 4.907805 4.633290 6.934845 4.105533 3.408839 2.165514 2.750825 1.087064 0.000000 4.530485 6.923832 6.413878 5.051207 4.184807 6.251743 4.848076 2.741471 2.413377 3.752141 1.383425 2.155148 0.000000 3.218583 6.248169 6.008471 4.777155 3.611446 5.355766 4.984815 2.306289 2.758859 4.191794 2.404829 3.401870 1.407744 0.000000 6.385955 4.107146 2.735280 2.173790 3.436362 4.839818 1.086793 3.919734 3.426459 2.131518 4.634025 4.820372 5.828689 6.052595 0.000000 5.247728 1.085347 2.155898 3.407762 3.825947 2.159719 4.653831 5.268825 6.122574 5.836110 7.492565 8.259409 8.006167 7.301536 4.839321 0.000000 5.992832 2.154633 1.086803 2.166051 3.409463 3.400971 2.748587 4.631747 4.906279 4.103973 6.306602 6.813417 7.197587 6.930018 2.529166 2.507042 0.000000 3.147725 2.176741 3.397096 3.842365 3.272617 1.085998 5.275161 4.447770 5.714375 6.033894 6.863804 7.835937 6.942895 5.897730 5.917905 2.504608 4.314774 0.000000 6.419096 5.828848 4.633890 3.428728 3.923002 6.056271 2.132268 3.438088 2.174583 1.086996 2.739924 2.534909 4.112673 4.843701 2.467416 6.772494 4.817600 7.109913 0.000000 5.375344 8.006322 7.492219 6.121299 5.268625 7.305532 5.835324 3.825829 3.409362 4.655861 2.156505 2.506568 1.085442 2.162522 6.772335 9.087725 8.257422 7.957911 4.844364 0.000000 3.282586 6.937293 6.858638 5.708145 4.442633 5.895338 6.029882 3.270879 3.844917 5.276687 3.398974 4.317004 2.178826 1.086623 7.105843 7.951542 7.829805 6.271594 5.922640 2.509313 0.000000 2.217145 4.945464 4.809684 3.686421 2.392815 4.028547 4.186545 1.354559 2.435535 3.723882 2.802110 3.889170 2.403953 1.328013 5.272874 5.988732 5.787525 4.599357 4.601970 3.369305 2.050083 0.000000 2.124574 2.406234 2.806085 2.437206 1.358113 1.330338 3.726742 2.397383 3.693293 4.193549 4.813697 5.792910 4.948029 4.026552 4.603236 3.370257 3.892883 2.050717 5.280243 5.991437 4.594204 2.698886 0.000000 1.929764 5.755334 6.452313 6.001753 4.656831 4.364077 7.077500 4.638946 5.973292 7.066496 6.394664 7.471688 5.678635 4.288018 8.076165 6.423511 7.532029 4.026539 8.058463 6.334066 3.929861 3.648152 3.685723 0.000000 2.926589 6.792729 7.577356 7.176410 5.829444 5.386556 8.263600 5.773353 7.086827 8.227322 7.401568 8.469919 6.551478 5.149811 9.265289 7.376895 8.654982 4.895030 9.206440 7.085577 4.584736 4.688771 4.814976 1.312917 0.000000 3.173260 7.096629 7.861550 7.448814 6.115109 5.716609 8.506779 6.016746 7.292743 8.443266 7.556584 8.608064 6.673999 5.301579 9.506227 7.676811 8.928664 5.243148 9.403033 7.162902 4.697595 4.917084 5.143197 2.275785 1.322558 0.000000 4.079947 7.712129 8.557255 8.209214 6.882798 6.321807 9.309748 6.838208 8.134113 9.278582 8.408226 9.462500 7.511706 6.135196 10.301740 8.223060 9.623076 5.738094 10.250438 7.976723 5.496119 5.749672 5.843349 2.233769 1.261132 2.239736 0.000000 6.073400 9.737812 10.648000 10.343858 9.023266 8.367250 11.443567 8.935246 10.194737 11.380607 10.349985 11.376421 9.332632 7.997790 12.435734 10.159758 11.701240 7.689115 12.330517 9.648677 7.208602 7.780467 7.970060 4.700841 3.388480 2.963164 2.966161 0.000000 2.471321 4.857503 5.230004 4.742587 3.716620 3.875194 5.638144 3.787737 4.863138 5.690160 5.435517 6.391300 5.110624 4.100352 6.528713 5.595095 6.175251 4.005323 6.610004 5.884102 4.246193 3.354632 3.223630 3.994458 4.411287 3.847785 5.664325 6.643733 0.000000 2.161792 5.473103 6.020734 5.554895 4.361403 4.280449 6.530626 4.349904 5.545454 6.529290 5.993437 7.006812 5.423868 4.215757 7.475912 6.163302 7.030127 4.158805 7.473816 6.106569 4.067857 3.580595 3.622103 3.141299 3.304956 2.622474 4.542804 5.418481 1.234751 0.000000 2.442090 6.228864 6.901213 6.461620 5.178142 4.915660 7.486246 5.112594 6.363898 7.448066 6.708837 7.749693 5.957165 4.636129 8.464543 6.864023 7.946918 4.592216 8.403292 6.540595 4.227424 4.133681 4.293229 2.526459 2.259676 1.378886 3.435438 4.195691 2.484589 1.251343 0.000000 3.382908 4.446844 4.539253 4.049617 3.376844 3.842188 4.777061 3.565708 4.370862 4.914517 5.087647 5.918961 5.103844 4.408726 5.554213 5.203982 5.347255 4.261092 5.767450 5.943114 4.848092 3.623801 3.292941 5.161789 5.746569 5.267018 6.998838 8.064257 1.427090 2.661684 3.910241 0.000000 4.186560 3.839659 4.029368 3.966310 3.688529 3.573489 4.806550 4.327326 5.094486 5.295098 6.039893 6.810915 6.268292 5.618198 5.375684 4.386380 4.684277 3.969068 6.150947 7.173805 6.133961 4.664800 3.516770 5.916791 6.521800 6.092531 7.728127 8.785712 2.466310 3.589102 4.777432 1.411304 0.000000 4.058034 5.140227 4.857451 4.046986 3.506983 4.694522 4.348587 3.259339 3.633080 4.174083 4.143677 4.833474 4.288434 3.955037 5.127035 6.009346 5.567193 5.316745 4.857813 5.056923 4.544417 3.470219 3.917190 5.893182 6.556881 6.116184 7.812008 8.949168 2.467924 3.597837 4.794845 1.411446 2.425353 0.000000 5.320275 4.046621 3.868856 3.888174 4.079818 4.235437 4.432070 4.748461 5.185923 5.032271 6.189920 6.789205 6.685701 6.295588 4.759597 4.524405 4.231471 4.823794 5.739370 7.592468 6.966345 5.392059 4.271006 7.136852 7.835464 7.454852 9.042456 10.175313 3.740529 4.921382 6.132749 2.435471 1.392908 2.792588 0.000000 4.226663 3.705779 4.245870 4.456303 4.130047 3.362533 5.496488 4.949361 5.886228 6.110221 6.881611 7.715747 7.027508 6.220479 6.040284 4.047580 4.915693 3.481329 7.027188 7.948742 6.637337 5.175894 3.613555 5.745528 6.254170 5.826738 7.397204 8.362226 2.679680 3.550937 4.599208 2.157267 1.085651 3.407176 2.157006 0.000000 5.220245 5.292513 4.722253 3.970168 3.917150 5.212826 3.932729 3.804795 3.766643 3.840397 4.367826 4.811865 4.886417 4.875797 4.477939 6.105671 5.188697 5.978057 4.331051 5.643818 5.623272 4.403836 4.605191 7.117451 7.864685 7.474274 9.114066 10.316387 3.741887 4.927965 6.146462 2.435989 2.793302 1.392953 2.416262 3.878904 0.000000 3.993559 5.863969 5.569575 4.577373 3.833060 5.262144 4.766997 3.175643 3.462253 4.296917 3.616127 4.320164 3.505694 3.229046 5.639022 6.800124 6.336740 5.853089 4.908145 4.152327 3.731607 3.085183 4.276428 5.698223 6.315908 5.868904 7.548769 8.663372 2.681371 3.565488 4.629965 2.156886 3.406761 1.085551 3.878024 4.299960 2.157001 0.000000 5.765055 4.797056 4.241558 3.890314 4.187863 5.016556 3.976845 4.523119 4.586360 4.322062 5.445179 5.874011 6.086824 5.983885 4.266590 5.429999 4.513202 5.770247 4.836836 6.921557 6.753729 5.286578 4.764133 7.671499 8.435916 8.066117 9.672700 10.877171 4.244279 5.477393 6.722016 2.818712 2.422372 2.421801 1.398305 3.408273 1.397983 3.407662 0.000000 6.090056 4.078554 3.973129 4.336750 4.745008 4.529032 4.910665 5.601143 6.034371 5.708725 7.123198 7.690259 7.689731 7.291110 5.042504 4.306777 4.121589 5.048552 6.385278 8.621296 7.972919 6.315549 4.852031 7.836022 8.527636 8.174587 9.694867 10.808981 4.611935 5.727568 6.891269 3.416953 2.148569 3.879670 1.087093 2.479950 3.402942 4.965073 2.158144 0.000000 5.930944 6.109447 5.367620 4.463330 4.490318 6.076596 4.079472 4.118376 3.707771 3.704116 4.054777 4.271789 4.691538 4.987316 4.556400 6.960904 5.746001 6.903587 3.934254 5.324530 5.780453 4.754731 5.365600 7.801622 8.572984 8.204330 9.811038 11.043159 4.612716 5.736270 6.911450 3.416799 3.880191 2.147852 3.403382 4.965758 1.086926 2.478972 2.158599 4.304140 0.000000 6.771341 5.334224 4.601629 4.340703 4.909514 5.777173 4.160254 5.258115 5.097119 4.557064 5.942032 6.205194 6.745509 6.806679 4.185419 5.882479 4.624552 6.582784 4.877033 7.548224 7.638961 6.153769 5.609698 8.687676 9.491384 9.147949 10.721810 11.962342 5.330758 6.563482 7.807106 3.905451 3.406719 3.406373 2.160019 4.306200 2.159880 4.305928 1.086753 2.488894 2.490090 0.000000 0.2725858 0.0555954 0.0538122 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 465 465 465 465 465 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1361.50160981896 -1361.50160982 1 1.271967491839e+03 -8.837969980445e+03 3.384206541285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 702142 IEndB= 702142 NGot= 402653184 MDV= 402192833 LenX= 402192833 LenY= 401967683 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 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= 402652315 using IRadAn= 1. Defaulting to unpruned grid for atomic number 55. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.52D-12 1.00D-08 XBig12= 5.64D+02 1.02D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.52D-12 1.00D-08 XBig12= 1.95D+02 1.81D+00. 126 vectors produced by pass 2 Test12= 3.52D-12 1.00D-08 XBig12= 6.08D+00 2.90D-01. 126 vectors produced by pass 3 Test12= 3.52D-12 1.00D-08 XBig12= 4.12D-02 2.60D-02. 126 vectors produced by pass 4 Test12= 3.52D-12 1.00D-08 XBig12= 1.63D-04 1.27D-03. 79 vectors produced by pass 5 Test12= 3.52D-12 1.00D-08 XBig12= 3.47D-07 5.54D-05. 5 vectors produced by pass 6 Test12= 3.52D-12 1.00D-08 XBig12= 4.54D-10 1.94D-06. 3 vectors produced by pass 7 Test12= 3.52D-12 1.00D-08 XBig12= 6.82D-13 8.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 717 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.292 43.309 364.011 104.588 -33.989 258.470 562.945 62.457 550.283 152.879 -55.803 347.335 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT16929S Tue Nov 25 11:23:36 2025 -10.23554 -10.22689 -10.22657 -10.22159 -10.22119 -10.20566 -10.20554 -10.20385 -10.20263 -10.19589 -10.19529 -10.19470 -10.19415 -10.19274 -10.17470 -10.17454 -10.17393 -10.17333 -10.17292 -10.14815 -10.12965 -4.43598 -2.73458 -2.73156 -2.72651 -1.02733 -0.98066 -0.96468 -0.93912 -0.86478 -0.86211 -0.85151 -0.84435 -0.81040 -0.80399 -0.75951 -0.75053 -0.74762 -0.73364 -0.69329 -0.65951 -0.64802 -0.63707 -0.60515 -0.60179 -0.59231 -0.55771 -0.53857 -0.52320 -0.51583 -0.50496 -0.50305 -0.49729 -0.48796 -0.48563 -0.47721 -0.46830 -0.45934 -0.44076 -0.43835 -0.43482 -0.42559 -0.42369 -0.41826 -0.41401 -0.41097 -0.40945 -0.40472 -0.39049 -0.37282 -0.36379 -0.35915 -0.35730 -0.34873 -0.34739 -0.34360 -0.34080 -0.33398 -0.31161 -0.30341 -0.30039 -0.29206 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0.71597 0.72131 0.73332 0.74391 0.74859 0.75197 0.78011 0.78502 0.79221 0.80364 0.80792 0.82155 0.82393 0.82720 0.83099 0.83526 0.84440 0.85148 0.85327 0.85477 0.85930 0.86046 0.86995 0.88113 0.89047 0.89364 0.90767 0.91177 0.92032 0.92932 0.93916 0.96145 0.96693 0.96999 0.98165 0.98306 0.98912 0.99394 1.00446 1.00726 1.01889 1.02393 1.03447 1.04131 1.04571 1.06120 1.08195 1.08411 1.10325 1.11441 1.12126 1.12824 1.14119 1.14983 1.15925 1.16419 1.16783 1.17574 1.18110 1.19480 1.21719 1.22411 1.23318 1.24011 1.24402 1.24761 1.25569 1.25996 1.26338 1.27355 1.28396 1.29986 1.31141 1.31868 1.32924 1.36030 1.36499 1.37584 1.38172 1.39979 1.40656 1.43415 1.44225 1.44647 1.45651 1.46232 1.46610 1.47171 1.47987 1.48729 1.48872 1.49305 1.49938 1.50829 1.51033 1.51276 1.52213 1.53471 1.53724 1.55929 1.58293 1.61975 1.62762 1.63788 1.66196 1.67550 1.69815 1.71863 1.73918 1.75790 1.77646 1.78046 1.79953 1.80189 1.81177 1.82336 1.83345 1.83559 1.85063 1.85499 1.85835 1.87606 1.87899 1.89214 1.89960 1.90369 1.92195 1.92581 1.93095 1.94197 1.94619 1.95420 1.96100 1.96555 1.97262 1.98106 1.98403 1.98575 1.99562 2.00479 2.00933 2.01964 2.03600 2.04736 2.07173 2.07853 2.08505 2.10882 2.12257 2.12766 2.15001 2.15551 2.16177 2.17428 2.18068 2.19037 2.20014 2.20590 2.21195 2.22582 2.23180 2.23716 2.24921 2.25831 2.28357 2.28678 2.29442 2.30252 2.30922 2.31685 2.31823 2.33512 2.34443 2.35183 2.37406 2.37906 2.39545 2.40590 2.43067 2.48711 2.50148 2.54283 2.58089 2.60518 2.61658 2.62601 2.63093 2.63757 2.64394 2.65852 2.66129 2.68376 2.69164 2.71002 2.72594 2.72889 2.74523 2.74752 2.75190 2.75508 2.76187 2.79909 2.81950 2.83599 2.85798 2.86397 2.87982 2.88448 2.88996 2.90424 2.92980 2.93529 2.95871 2.98895 3.01614 3.02202 3.05695 3.13234 3.14334 3.16244 3.19079 3.25724 3.33950 3.35514 3.43576 3.51232 3.52358 3.62020 19.66897 20.22401 20.27007 20.54149 57.62256 57.66966 57.79286 78.48183 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 Cu C C C C C C C C C C H C C H H H H H H H N N O C O O Cs C C H C C C C H C H C H H H 0.040570 -0.153695 -0.171570 0.164602 0.225444 0.030617 -0.194229 0.211770 0.158735 -0.197236 -0.174070 0.161968 -0.158797 0.024607 0.152622 0.161634 0.161273 0.191892 0.152277 0.162156 0.192666 -0.416366 -0.434511 -0.535581 0.677051 -0.706847 -0.641404 0.884686 0.103331 -0.436670 0.401956 -0.002268 -0.155474 -0.160163 -0.144803 0.150230 -0.141543 0.154073 -0.142289 0.135330 0.135028 0.132997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 22 23 24 25 26 27 28 29 30 32 33 34 35 37 39 Cu C C C C C C C C C C C C N N O C O O Cs C C C C C C C C 0.040570 0.007939 -0.010298 0.164602 0.225444 0.222509 -0.041607 0.211770 0.158735 -0.044959 -0.012101 0.003360 0.217273 -0.416366 -0.434511 -0.535581 0.677051 -0.706847 -0.641404 0.884686 0.103331 -0.034714 -0.002268 -0.005244 -0.006089 -0.009473 -0.006515 -0.009292 0.00000 -3.29487899e-01 7.47370903e-01 1.88716752e+00 3.95292040e+02 4.33085049e+01 3.64011431e+02 1.04588356e+02 -3.39887649e+01 2.58469598e+02 -698.3486 -0.6112 0.0003 0.0006 0.0008 4.1298 10.4886 12.7591 21.5164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -698.3485 11.7271 21.2293 28.2025 34.0114 39.0877 44.6254 55.0840 66.1563 69.0138 73.8603 77.4010 84.8999 111.7189 112.9961 133.6370 141.8206 156.3011 171.1903 176.4613 240.4312 257.2137 262.8882 279.2297 317.4576 353.7865 366.1078 417.6584 418.0829 425.9082 451.6972 480.8507 510.2563 511.6248 519.8679 544.9100 561.6651 566.2453 569.1139 616.1864 634.7082 640.1599 694.4255 704.3861 731.0365 733.5394 738.2729 743.6693 769.1611 778.2499 814.4364 827.4387 834.0952 843.3291 852.4625 859.1085 877.3405 907.9268 917.3882 959.4725 962.3998 966.2826 976.8256 987.6928 992.4523 996.2548 1013.3930 1055.1894 1055.9714 1062.6582 1067.8512 1077.7517 1109.3421 1109.6198 1124.7003 1170.6278 1180.9927 1192.8171 1211.4196 1238.4324 1241.1628 1243.9837 1256.2118 1295.3222 1324.7400 1344.3185 1356.6469 1362.6617 1369.4791 1382.7571 1448.5792 1456.8371 1465.4394 1484.4109 1488.3578 1516.6713 1539.2736 1542.2533 1553.6258 1614.7738 1616.0876 1620.3342 1637.1682 1653.1198 1654.3091 1672.1844 2199.8285 3179.6297 3187.4413 3188.6787 3195.5471 3197.7585 3202.2250 3205.0138 3205.6729 3209.5699 3211.6027 3215.7770 3223.3229 3226.8077 1.2812 10.6956 7.8830 7.7181 9.3264 6.0761 11.0445 13.3635 4.9712 9.9728 6.4431 6.4415 8.5004 11.8938 6.4611 12.2563 5.1375 7.1908 7.5923 8.8873 3.5987 5.3473 8.2580 5.4262 11.0197 9.3702 6.0903 4.0021 3.0291 6.9857 4.0631 6.5852 4.4189 4.9386 4.7069 3.5667 3.2214 7.1434 7.3362 3.9175 6.5500 8.0599 10.9283 1.9847 6.6177 11.9990 6.0936 3.5918 1.7887 1.1971 1.3349 6.5427 11.0397 7.2012 1.2600 1.6763 6.4456 5.2392 1.4195 1.3496 1.3884 1.3451 1.3294 1.2405 1.3406 1.3528 6.1703 2.2580 5.1164 6.2159 1.1667 2.4994 1.6293 2.2461 2.1410 1.2530 1.2396 1.0923 1.1453 3.7482 2.3497 1.8158 1.8061 1.7715 2.9865 3.7091 1.7790 1.8210 7.0388 2.2550 4.2016 1.9859 2.1070 2.2598 2.8524 1.9526 2.1956 3.2886 4.0904 10.1334 6.5435 5.0612 5.4987 5.4848 6.3823 6.3391 9.5762 1.0854 1.0870 1.0889 1.0890 1.0892 1.0930 1.0919 1.0955 1.0911 1.0939 1.0967 1.0972 1.0973 0.3681 0.0009 0.0021 0.0036 0.0064 0.0055 0.0130 0.0239 0.0128 0.0280 0.0207 0.0227 0.0361 0.0875 0.0486 0.1290 0.0609 0.1035 0.1311 0.1630 0.1226 0.2084 0.3363 0.2493 0.6543 0.6910 0.4810 0.4113 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