Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 28-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 258.2807999999999 0 1 AuxInfo=1/0/N:11;12;13;14;15;6;7;8;9;10;4;5;1;2;3;16;17;18/rA:18nS0S0S0O0O0N0N0N0N0N0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8488,1.1052,.8412;-.9072,2.07,.0076;-3.7057,.9278,-.3576;4.4732,-1.3984,-.525;4.4767,-.1009,1.2458;.6098,.2667,-1.267;3.9037,-.5369,.2056;-1.7417,-.414,.5955;-2.8206,-1.2807,.5932;-5.117,-1.3096,-.0018;.514,1.0778,-.2371;2.6331,-.0634,-.1388;1.8255,-.3867,-1.209;-2.0856,.7502,.1265;-3.9067,-.707,.1209;2.07,-1.0981,-1.9871;-5.2641,-2.2751,.2733;-5.9236,-.8188,-.3736; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 12 13 11 12 11 14 14 15 7 7 11 13 12 9 14 15 15 17 18 13 16 1.7162 1.715 1.7505 1.7733 1.7002 1.7152 1.265 1.2651 1.3144 1.3814 1.399 1.3839 1.3014 1.316 1.3576 1.0146 1.0148 1.3792 1.0823 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 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 11 11 14 11 4 4 5 9 8 15 15 17 1 1 2 1 1 7 6 6 12 2 2 3 3 3 9 1 2 3 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 15 13 5 12 12 14 15 17 18 18 2 6 6 7 13 13 12 16 16 3 8 8 9 10 10 89.1849 97.2983 86.1394 108.8517 120.376 119.8138 119.8102 110.71 111.7769 121.8113 121.8076 116.3811 122.3167 116.4537 121.2296 120.3512 109.5945 130.0543 115.9153 118.6558 125.4289 122.4378 120.9549 116.6073 114.7663 120.1544 125.0794 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 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 12 12 11 11 14 14 11 11 15 15 14 14 13 13 11 11 4 4 5 5 14 9 9 8 8 17 17 18 18 1 1 7 7 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 12 11 11 12 12 11 11 14 14 14 14 15 15 11 11 13 13 12 12 12 12 9 14 14 15 15 15 15 15 15 13 13 13 13 2 6 7 13 1 6 3 8 2 8 9 10 1 2 12 16 1 13 1 13 15 2 3 3 10 3 9 3 9 6 16 6 16 179.9654 0.0032 179.9593 0.0007 -119.9658 59.9946 -149.9917 30.0107 179.9993 -0.003 -0.0008 -179.9975 -0.006 -179.9686 0.0066 179.9971 -179.9614 -0.0124 0.0263 179.9754 -0.0062 -179.9965 0.0058 0.0041 -179.9994 179.9985 0.0022 -0.0035 -179.9998 -0.0043 -179.9941 -179.9577 0.0525 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 18 1.00e+00 60 F Berny optimization. local minimum Step number 29 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00365 0.00751 0.00780 0.00915 0.01878 0.02118 0.02210 0.02278 0.02608 0.03098 0.03705 0.04323 0.04627 0.11691 0.12161 0.15159 0.15768 0.16699 0.19576 0.21504 0.24526 0.24735 0.24862 0.25050 0.25257 0.25547 0.26139 0.28076 0.28704 0.29501 0.30849 0.31986 0.32364 0.34145 0.35740 0.43205 0.44430 0.45421 0.46440 0.47522 0.49327 0.54330 0.59614 0.61192 0.63160 0.77283 0.78623 -2.61176839e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.31911 3.29327 3.34918 3.33555 3.33901 3.32242 2.33387 2.34016 2.47947 2.57505 2.68680 2.56836 2.45799 2.50345 2.55125 1.91085 1.90626 2.59018 2.04522 1.51403 1.76416 1.49548 1.93236 2.17663 2.05689 2.04966 1.98901 1.96547 2.02991 2.09560 2.02848 2.07608 2.02570 2.18140 2.11771 1.94800 2.21748 2.00467 2.10513 2.17338 2.15410 2.13953 1.98721 1.98751 2.14825 2.14649 3.13353 -0.00475 -3.13481 0.00566 3.03692 -0.10831 -1.44535 1.77446 -3.08233 -0.01279 0.01032 3.10683 0.00243 -3.13562 0.00223 3.14005 -3.13752 0.00538 0.00270 -3.13759 -0.00429 3.08277 0.01255 -0.00595 -3.10251 2.94923 -0.24151 0.35141 -2.83933 -0.00582 3.13971 3.13457 -0.00308 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 -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 -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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 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 -0.00000 -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 -0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 3.31911 3.29326 3.34918 3.33556 3.33902 3.32242 2.33387 2.34016 2.47947 2.57505 2.68680 2.56836 2.45799 2.50345 2.55125 1.91085 1.90626 2.59018 2.04522 1.51403 1.76416 1.49548 1.93236 2.17663 2.05689 2.04966 1.98901 1.96547 2.02990 2.09559 2.02848 2.07608 2.02569 2.18141 2.11771 1.94800 2.21748 2.00467 2.10513 2.17338 2.15410 2.13953 1.98721 1.98751 2.14825 2.14649 3.13353 -0.00475 -3.13481 0.00566 3.03691 -0.10832 -1.44536 1.77446 -3.08232 -0.01279 0.01033 3.10683 0.00243 -3.13562 0.00224 3.14005 -3.13752 0.00538 0.00270 -3.13758 -0.00429 3.08277 0.01255 -0.00595 -3.10251 2.94922 -0.24152 0.35141 -2.83934 -0.00583 3.13971 3.13456 -0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000024 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.783451e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 12 13 11 12 11 14 14 15 7 7 11 13 12 9 14 15 15 17 18 13 16 1.7564 1.7427 1.7723 1.7651 1.7669 1.7581 1.235 1.2384 1.3121 1.3627 1.4218 1.3591 1.3007 1.3248 1.3501 1.0112 1.0087 1.3707 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 11 4 4 5 9 8 15 15 17 1 1 2 1 1 7 6 6 12 2 2 3 3 3 9 1 2 3 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 15 13 5 12 12 14 15 17 18 18 2 6 6 7 13 13 12 16 16 3 8 8 9 10 10 86.7478 101.0791 85.6847 110.7162 124.7117 117.8511 117.4371 113.9617 112.6131 116.305 120.0688 116.2233 118.9506 116.0638 124.9853 121.3357 111.6119 127.0524 114.8591 120.6151 124.5254 123.4208 122.586 113.8585 113.8759 123.0859 122.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 12 12 11 11 14 14 11 11 15 15 14 14 13 13 11 11 4 4 5 5 14 9 9 8 8 17 17 18 18 1 1 7 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 11 11 12 12 11 11 14 14 14 14 15 15 11 11 13 13 12 12 12 12 9 14 14 15 15 15 15 15 15 13 13 13 2 6 7 13 1 6 3 8 2 8 9 10 1 2 12 16 1 13 1 13 15 2 3 3 10 3 9 3 9 6 16 6 179.5381 -0.272 -179.6115 0.3241 174.0025 -6.2057 -82.8125 101.6692 -176.6043 -0.7327 0.5915 178.0084 0.1394 -179.6577 0.1279 179.9116 -179.7666 0.3084 0.1546 -179.7705 -0.2456 176.6296 0.7191 -0.3411 -177.7609 168.9784 -13.8377 20.1344 -162.6817 -0.3337 179.8923 179.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2807999999999 AuxInfo=1/0/N:11;12;13;14;15;6;7;8;9;10;4;5;1;2;3;16;17;18/rA:18nS0S0S0O0O0N0N0N0N0N0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8488,1.1052,.8412;-.9072,2.07,.0076;-3.7057,.9278,-.3576;4.4732,-1.3984,-.525;4.4767,-.1009,1.2458;.6098,.2667,-1.267;3.9037,-.5369,.2056;-1.7417,-.414,.5955;-2.8206,-1.2807,.5932;-5.117,-1.3096,-.0018;.514,1.0778,-.2371;2.6331,-.0634,-.1388;1.8255,-.3867,-1.209;-2.0856,.7502,.1265;-3.9067,-.707,.1209;2.07,-1.0981,-1.9871;-5.2641,-2.2751,.2733;-5.9236,-.8188,-.3736; 0.000000 3.036653 0.000000 5.685162 3.044601 0.000000 3.875821 6.423563 8.504918 0.000000 2.919630 5.935682 8.401237 2.195279 0.000000 2.585094 2.679139 4.459552 4.271883 4.626252 0.000000 2.706122 5.475390 7.769524 1.265025 1.265085 3.696498 0.000000 3.906409 2.685567 2.562445 6.391365 6.260145 3.076006 5.660183 0.000000 5.249507 3.902719 2.562205 7.379955 7.420809 4.197908 6.776406 1.383907 0.000000 7.420531 5.398537 2.669142 9.604872 9.749694 6.073030 9.056109 3.542812 2.372407 0.000000 1.716151 1.750471 4.224084 4.678645 4.392188 1.314441 3.780649 2.829642 4.167910 6.120719 0.000000 1.714979 4.136007 6.419559 2.305937 2.305945 2.339988 1.399013 4.449831 5.635644 7.850849 2.408856 0.000000 2.535671 3.870806 5.748649 2.915769 3.624443 1.381384 2.518446 3.997735 5.062944 7.106855 2.193030 1.379155 0.000000 4.014514 1.773312 1.700182 6.932445 6.711258 3.072588 6.126549 1.301380 2.209658 3.667236 2.645269 4.795671 4.286351 0.000000 6.076897 4.089201 1.715207 8.433146 8.480221 4.824223 7.812711 2.235692 1.315983 1.357574 4.780822 6.576523 5.893161 2.332353 0.000000 3.592039 4.783242 6.333897 2.829008 4.151898 2.124478 2.912960 4.654769 5.532564 7.459163 3.196588 2.191780 1.082271 5.015230 6.349611 0.000000 7.895713 6.158983 3.617349 9.809225 10.027766 6.583006 9.331371 3.996850 2.657416 1.014647 6.699917 8.211407 7.485031 4.390541 2.079591 7.764262 0.000000 8.098624 5.801271 2.823110 10.414044 10.550075 6.682948 9.848389 4.311764 3.282783 1.014753 6.712557 8.593188 7.805969 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0.36490 0.37500 0.38194 0.38776 0.41248 0.41658 0.45664 0.47750 0.51016 0.51455 0.52707 0.52937 0.53997 0.54550 0.57160 0.59567 0.60159 0.61112 0.63061 0.64520 0.65456 0.65863 0.66575 0.67312 0.68207 0.69088 0.72960 0.73489 0.74203 0.75357 0.76633 0.77925 0.78708 0.79342 0.80139 0.82815 0.82964 0.83701 0.84032 0.84830 0.85889 0.86781 0.89333 0.89489 0.90137 0.91407 0.92876 0.94337 0.94383 0.94707 0.96432 0.97659 0.98738 0.99164 0.99768 1.00003 1.02258 1.03005 1.06666 1.07842 1.11888 1.13667 1.15546 1.19495 1.22800 1.24644 1.27020 1.28371 1.30380 1.33518 1.34242 1.35539 1.36863 1.39352 1.41105 1.45707 1.46430 1.48753 1.50715 1.53360 1.53424 1.59847 1.62179 1.65942 1.68673 1.71673 1.72583 1.77689 1.78106 1.78994 1.79004 1.83906 1.84090 1.87740 1.90743 1.94088 1.95592 1.97806 1.99603 2.00013 2.05549 2.06567 2.10873 2.11476 2.11999 2.12424 2.15705 2.17741 2.21180 2.22587 2.27209 2.27411 2.29761 2.30569 2.34284 2.40955 2.41886 2.42696 2.44270 2.45639 2.48536 2.50448 2.52008 2.59951 2.60501 2.60987 2.64324 2.66249 2.68099 2.72524 2.81514 2.83285 2.84413 2.88889 2.92977 2.93905 3.01762 3.04431 3.05834 3.13812 3.31970 3.47374 3.48651 3.66583 3.69804 3.84082 3.85599 3.89482 3.91538 3.95172 4.01572 4.02042 4.06412 4.12706 4.24084 4.27152 4.33473 4.47246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O N N N N N C C C C C H H H 0.367206 0.280464 0.286142 -0.425026 -0.413690 -0.415419 0.404045 -0.228920 -0.343920 -0.609248 -0.077502 0.000612 0.164065 -0.106862 0.304424 0.174552 0.316711 0.322366 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9664 0.1550 -4.0768 8.0731 -108.7135 -99.8836 -107.2956 8.4016 25.4298 5.2158 -3.4159 5.4140 -1.9981 8.4016 25.4298 5.2158 -251.8700 -89.2154 -54.8225 -6.7650 -80.4217 -62.3068 14.6305 -24.3727 -11.5589 -26.0332 -5891.5831 -715.4548 -571.1440 214.1677 737.0945 -90.6385 -100.7520 294.9795 -106.9761 -1015.3334 -1047.6805 -213.8546 27.9885 102.1135 -34.5723 0 -1810.9749178 3.8E-9 3.476E-6 -2.5396392,4.0251455,-1.4855062,6.246402,18.9064195,3.8778021 C01 [X(C5H3N5O2S3)] -2.7407877 0.0609931 -1.603946 0.000000203 -0.000000995 0.000006993 -0.000000901 -0.000002110 0.000003480 0.000000800 0.000001895 -0.000002016 0.000001240 0.000001508 0.000004658 0.000000082 -0.000000005 0.000009307 0.000000434 0.000000384 0.000001397 0.000001796 0.000001297 0.000006568 -0.000001408 -0.000002525 -0.000001471 -0.000003269 -0.000003164 -0.000006513 -0.000000147 0.000001004 -0.000008423 -0.000002242 -0.000002416 0.000003119 -0.000000006 0.000000877 0.000005328 0.000000181 0.000000339 0.000001482 -0.000001386 -0.000002182 -0.000001404 0.000000626 -0.000000201 -0.000005043 0.000001086 0.000001514 0.000000066 0.000000380 0.000000949 -0.000009995 0.000002530 0.000003831 -0.000007532 258.2807999999999 AuxInfo=1/0/N:11;12;13;14;15;6;7;8;9;10;4;5;1;2;3;16;17;18/rA:18nS0S0S0O0O0N0N0N0N0N0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1824,1.4923,.4413;-.7626,1.6677,1.173;-2.9495,.6177,-.7734;4.4121,-1.2056,-1.2463;4.8776,.7788,-.4425;.4924,-.4371,-.0615;4.0943,-.1459,-.6976;-2.6591,-.1879,1.6637;-3.7399,-.8692,1.2003;-5.0869,-1.0949,-.7128;.5849,.7627,.4616;2.7316,.0303,-.3321;1.7056,-.8597,-.5158;-2.1224,.6101,.788;-4.0282,-.5721,-.0581;1.8127,-1.8326,-.9778;-5.5348,-1.8901,-.2775;-5.1276,-1.0564,-1.72; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2807999999999 AuxInfo=1/0/N:11;12;13;14;15;6;7;8;9;10;4;5;1;2;3;16;17;18/rA:18nS0S0S0O0O0N0N0N0N0N0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1824,1.4923,.4413;-.7626,1.6677,1.173;-2.9495,.6177,-.7734;4.4121,-1.2056,-1.2463;4.8776,.7788,-.4425;.4924,-.4371,-.0615;4.0943,-.1459,-.6976;-2.6591,-.1879,1.6638;-3.7399,-.8692,1.2003;-5.0869,-1.0949,-.7128;.5849,.7627,.4616;2.7316,.0303,-.3321;1.7056,-.8598,-.5158;-2.1224,.6101,.788;-4.0282,-.5721,-.0581;1.8127,-1.8326,-.9778;-5.5348,-1.8901,-.2775;-5.1276,-1.0564,-1.72; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 12 13 11 12 11 14 14 15 7 7 11 13 12 9 14 15 15 17 18 13 16 1.7564 1.7427 1.7723 1.7651 1.7669 1.7581 1.235 1.2384 1.3121 1.3627 1.4218 1.3591 1.3007 1.3248 1.3501 1.0112 1.0087 1.3707 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 14 11 4 4 5 9 8 15 15 17 1 1 2 1 1 7 6 6 12 2 2 3 3 3 9 1 2 3 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 15 13 5 12 12 14 15 17 18 18 2 6 6 7 13 13 12 16 16 3 8 8 9 10 10 86.7478 101.0791 85.6847 110.7162 124.7117 117.8511 117.4371 113.9617 112.6131 116.305 120.0688 116.2233 118.9506 116.0638 124.9853 121.3357 111.6119 127.0524 114.8591 120.6151 124.5254 123.4208 122.586 113.8585 113.8759 123.0859 122.9849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 12 12 11 11 14 14 11 11 15 15 14 14 13 13 11 11 4 4 5 5 14 9 9 8 8 17 17 18 18 1 1 7 7 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 12 11 11 12 12 11 11 14 14 14 14 15 15 11 11 13 13 12 12 12 12 9 14 14 15 15 15 15 15 15 13 13 13 13 2 6 7 13 1 6 3 8 2 8 9 10 1 2 12 16 1 13 1 13 15 2 3 3 10 3 9 3 9 6 16 6 16 179.5381 -0.272 -179.6115 0.3241 174.0025 -6.2057 -82.8125 101.6692 -176.6043 -0.7327 0.5915 178.0084 0.1394 -179.6577 0.1279 179.9116 -179.7666 0.3084 0.1546 -179.7705 -0.2456 176.6296 0.7191 -0.3411 -177.7609 168.9784 -13.8377 20.1344 -162.6817 -0.3337 179.8923 179.5974 -0.1766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00309 0.00417 0.00691 0.00735 0.00891 0.01270 0.02297 0.02366 0.03110 0.03222 0.03800 0.04330 0.04567 0.04836 0.11018 0.11476 0.11714 0.12435 0.13466 0.13608 0.15169 0.16252 0.17382 0.17865 0.18661 0.20147 0.21540 0.22689 0.23561 0.24198 0.25793 0.26838 0.28809 0.31997 0.33200 0.37309 0.39363 0.42272 0.44029 0.44793 0.47474 0.48068 0.48094 0.52997 0.54051 0.55730 0.58719 0.74624 Angle between quadratic step and forces= 55.88 degrees. 1 2 0.00000454 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.31911 3.29327 3.34918 3.33555 3.33901 3.32242 2.33387 2.34016 2.47947 2.57505 2.68680 2.56836 2.45799 2.50345 2.55125 1.91085 1.90626 2.59018 2.04522 1.51403 1.76416 1.49548 1.93236 2.17663 2.05689 2.04966 1.98901 1.96547 2.02991 2.09560 2.02848 2.07608 2.02570 2.18140 2.11771 1.94800 2.21748 2.00467 2.10513 2.17338 2.15410 2.13953 1.98721 1.98751 2.14825 2.14649 3.13353 -0.00475 -3.13481 0.00566 3.03692 -0.10831 -1.44535 1.77446 -3.08233 -0.01279 0.01032 3.10683 0.00243 -3.13562 0.00223 3.14005 -3.13752 0.00538 0.00270 -3.13759 -0.00429 3.08277 0.01255 -0.00595 -3.10251 2.94923 -0.24151 0.35141 -2.83933 -0.00582 3.13971 3.13457 -0.00308 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 -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 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 0.00001 -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 -0.00000 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 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 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 3.31912 3.29326 3.34918 3.33556 3.33901 3.32242 2.33387 2.34016 2.47947 2.57505 2.68680 2.56836 2.45799 2.50344 2.55125 1.91085 1.90626 2.59018 2.04522 1.51403 1.76416 1.49548 1.93236 2.17663 2.05689 2.04966 1.98900 1.96547 2.02990 2.09559 2.02848 2.07608 2.02569 2.18141 2.11771 1.94800 2.21748 2.00467 2.10513 2.17338 2.15410 2.13953 1.98721 1.98751 2.14825 2.14649 3.13353 -0.00475 -3.13481 0.00566 3.03691 -0.10832 -1.44535 1.77447 -3.08233 -0.01279 0.01033 3.10683 0.00243 -3.13562 0.00223 3.14005 -3.13751 0.00539 0.00270 -3.13758 -0.00429 3.08277 0.01256 -0.00595 -3.10251 2.94922 -0.24153 0.35142 -2.83933 -0.00583 3.13971 3.13456 -0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000014 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.310819e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 12 13 11 12 11 14 14 15 7 7 11 13 12 9 14 15 15 17 18 13 16 1.7564 1.7427 1.7723 1.7651 1.7669 1.7581 1.235 1.2384 1.3121 1.3627 1.4218 1.3591 1.3007 1.3248 1.3501 1.0112 1.0087 1.3707 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 11 4 4 5 9 8 15 15 17 1 1 2 1 1 7 6 6 12 2 2 3 3 3 9 1 2 3 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 15 13 5 12 12 14 15 17 18 18 2 6 6 7 13 13 12 16 16 3 8 8 9 10 10 86.7478 101.0791 85.6847 110.7162 124.7117 117.8511 117.4371 113.9617 112.6131 116.305 120.0688 116.2233 118.9506 116.0638 124.9853 121.3357 111.6119 127.0524 114.8591 120.6151 124.5254 123.4208 122.586 113.8585 113.8759 123.0859 122.9849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 12 12 11 11 14 14 11 11 15 15 14 14 13 13 11 11 4 4 5 5 14 9 9 8 8 17 17 18 18 1 1 7 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 11 11 12 12 11 11 14 14 14 14 15 15 11 11 13 13 12 12 12 12 9 14 14 15 15 15 15 15 15 13 13 13 2 6 7 13 1 6 3 8 2 8 9 10 1 2 12 16 1 13 1 13 15 2 3 3 10 3 9 3 9 6 16 6 179.5381 -0.272 -179.6115 0.3241 174.0025 -6.2057 -82.8125 101.6692 -176.6043 -0.7327 0.5915 178.0084 0.1394 -179.6577 0.1279 179.9116 -179.7666 0.3084 0.1546 -179.7705 -0.2456 176.6296 0.7191 -0.3411 -177.7609 168.9784 -13.8377 20.1344 -162.6817 -0.3337 179.8923 179.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 18 18 18 1.00e+00 60 F 0.000000 3.039677 0.000000 5.345693 3.110176 0.000000 3.885657 6.394325 7.598732 0.000000 2.924746 5.934005 7.835681 2.191042 0.000000 2.613730 2.743953 3.669558 4.166390 4.566579 0.000000 2.763280 5.511615 7.085408 1.235030 1.238357 3.669227 0.000000 5.268542 2.698221 2.583234 7.714029 7.884937 3.601426 7.154419 0.000000 6.420828 3.911626 2.594525 8.517926 8.926164 4.437488 8.093224 1.359116 0.000000 7.801776 5.466886 2.739571 9.514584 10.142674 5.655501 9.230081 3.516328 2.350551 0.000000 1.756397 1.772312 3.746680 4.630204 4.386915 1.312081 3.805912 3.587760 4.681097 6.082601 0.000000 1.742721 4.142011 5.728362 2.277601 2.275429 2.303457 1.421791 5.752456 6.711067 7.908187 2.403062 0.000000 2.583676 3.915618 4.890654 2.824661 3.570967 1.362659 2.499737 4.924626 5.709514 6.799354 2.200753 1.370664 0.000000 4.407902 1.765099 1.766931 7.080585 7.109283 2.941958 6.436235 1.300713 2.230464 3.734625 2.731109 5.015160 4.302711 0.000000 6.563732 4.146821 1.758147 8.547007 9.015826 4.522555 8.158729 2.233119 1.324767 1.350065 4.830303 6.792095 5.759155 2.397003 0.000000 3.633883 4.848761 5.359501 2.687353 4.061886 2.128451 2.851144 5.447933 6.041887 6.943990 3.211632 2.175227 1.082285 4.956784 6.045718 0.000000 8.456491 6.126602 3.635811 10.017341 10.750215 6.203566 9.794765 3.864674 2.539241 1.011176 6.710691 8.486689 7.317153 4.362445 2.013724 7.381014 0.000000 8.037584 5.902769 2.905670 9.552579 10.251966 5.892177 9.322925 4.277525 3.238621 1.008748 6.379655 8.054417 6.941213 4.254203 2.050599 7.022899 1.715076 0.000000 1.2149858 0.1950188 0.1797518 1 -1810.97491777 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=559942984. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.15D-14 1.75D-09 XBig12= 3.67D+02 1.30D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.15D-14 1.75D-09 XBig12= 7.57D+01 2.87D+00. 54 vectors produced by pass 2 Test12= 2.15D-14 1.75D-09 XBig12= 8.36D-01 1.32D-01. 54 vectors produced by pass 3 Test12= 2.15D-14 1.75D-09 XBig12= 1.12D-02 1.62D-02. 54 vectors produced by pass 4 Test12= 2.15D-14 1.75D-09 XBig12= 4.70D-05 8.85D-04. 54 vectors produced by pass 5 Test12= 2.15D-14 1.75D-09 XBig12= 9.13D-08 4.97D-05. 32 vectors produced by pass 6 Test12= 2.15D-14 1.75D-09 XBig12= 1.62D-10 1.72D-06. 3 vectors produced by pass 7 Test12= 2.15D-14 1.75D-09 XBig12= 2.23D-13 5.28D-08. 1 vectors produced by pass 8 Test12= 2.15D-14 1.75D-09 XBig12= 3.00D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 360 with 57 vectors. Isotropic polarizability for W= 0.000000 207.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3809S 2021-09-28T15:28:45.000 -14.59353 -14.38821 -14.37841 -14.37155 -14.36472 -10.31601 -10.31077 -10.28836 -10.28409 -10.26615 -8.01384 -7.99859 -7.99678 -5.97806 -5.97449 -5.97030 -5.96406 -5.96071 -5.95958 -5.95763 -5.95348 -5.95312 -1.23887 -1.06466 -1.04753 -1.00580 -0.95235 -0.86701 -0.85460 -0.81176 -0.80586 -0.77000 -0.71404 -0.63595 -0.61056 -0.59738 -0.57972 -0.56424 -0.54914 -0.53362 -0.52473 -0.50363 -0.49023 -0.46434 -0.45570 -0.44564 -0.43296 -0.40486 -0.39516 -0.35942 -0.33668 -0.33095 -0.32646 -0.32123 -0.31516 -0.31295 -0.30389 -0.29860 -0.28150 -0.25539 -0.24310 -0.11004 -0.05508 -0.03407 -0.01829 -0.01101 0.01379 0.01920 0.03615 0.05122 0.07289 0.09889 0.11451 0.12880 0.14686 0.16038 0.18440 0.19519 0.21636 0.22384 0.22885 0.25389 0.26977 0.29765 0.31087 0.32234 0.32715 0.33695 0.35427 0.36490 0.37500 0.38194 0.38776 0.41248 0.41658 0.45664 0.47750 0.51016 0.51455 0.52707 0.52937 0.53997 0.54550 0.57160 0.59567 0.60159 0.61112 0.63061 0.64520 0.65456 0.65863 0.66575 0.67312 0.68207 0.69088 0.72960 0.73489 0.74203 0.75357 0.76633 0.77925 0.78708 0.79342 0.80139 0.82815 0.82964 0.83701 0.84032 0.84830 0.85889 0.86781 0.89333 0.89489 0.90137 0.91407 0.92876 0.94337 0.94383 0.94707 0.96432 0.97659 0.98738 0.99164 0.99768 1.00003 1.02258 1.03005 1.06666 1.07842 1.11888 1.13667 1.15546 1.19495 1.22800 1.24644 1.27020 1.28371 1.30380 1.33518 1.34242 1.35539 1.36863 1.39352 1.41105 1.45707 1.46430 1.48753 1.50715 1.53360 1.53424 1.59847 1.62179 1.65942 1.68673 1.71673 1.72583 1.77689 1.78106 1.78994 1.79004 1.83906 1.84090 1.87740 1.90743 1.94088 1.95592 1.97806 1.99603 2.00013 2.05549 2.06567 2.10873 2.11476 2.11999 2.12424 2.15705 2.17741 2.21180 2.22587 2.27209 2.27411 2.29761 2.30569 2.34284 2.40955 2.41886 2.42696 2.44270 2.45639 2.48536 2.50448 2.52008 2.59951 2.60501 2.60987 2.64324 2.66249 2.68099 2.72524 2.81514 2.83285 2.84413 2.88889 2.92977 2.93905 3.01762 3.04431 3.05834 3.13812 3.31970 3.47374 3.48651 3.66583 3.69804 3.84082 3.85599 3.89482 3.91538 3.95172 4.01572 4.02042 4.06412 4.12706 4.24084 4.27152 4.33473 4.47246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O N N N N N C C C C C H H H 0.367206 0.280464 0.286142 -0.425026 -0.413690 -0.415420 0.404046 -0.228921 -0.343920 -0.609248 -0.077502 0.000612 0.164065 -0.106861 0.304424 0.174552 0.316711 0.322366 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S O O N N N N N C C C C C 0.367206 0.280464 0.286142 -0.425026 -0.413690 -0.415420 0.404046 -0.228921 -0.343920 0.029829 -0.077502 0.000612 0.338617 -0.106861 0.304424 0.00000 309.323 33.156 171.702 -14.245 24.932 141.493 354.594 53.604 250.496 -18.132 29.911 200.890 -8.4275 -0.0028 -0.0027 -0.0021 3.2119 10.2661 21.7527 34.5459 41.2616 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 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0.9257 2.4653 0.6286 1.5602 1.9443 1.4333 2.6057 2.5972 1.7066 4.1367 3.7625 2.4421 3.6673 5.1058 0.7205 5.5812 3.7289 1.6942 4.3051 6.1817 1.7897 4.0627 3.5544 8.5803 16.0614 15.3417 5.5728 8.7546 19.1232 2.1032 6.8573 7.9592 8.9742 2.6877 5.9388 2.5841 0.2296 4.7732 9.2598 0.7957 3.9978 9.3291 6.1103 203.5533 124.2193 35.5523 87.1078 119.1567 18.7189 7.6039 6.5443 3.2663 12.9241 10.8061 6.0501 13.5118 9.6392 4.1520 22.1576 9.4040 3.1069 53.5000 7.7878 203.1506 101.6099 12.6342 48.2846 166.0854 129.2107 641.1384 94.6914 1156.8453 109.2264 67.6676 521.5485 103.6164 393.8106 388.7094 3.6399 207.8793 108.0731 0.06 -0.06 0.14 -0.01 0.07 -0.19 -0.17 0.02 0.03 0.04 0.02 -0.02 0.10 -0.14 0.34 -0.04 0.15 -0.34 0.06 -0.04 0.11 0.14 -0.04 -0.03 0.12 -0.08 0.06 -0.09 -0.07 0.22 -0.00 0.06 -0.16 0.03 0.01 -0.02 -0.02 0.12 -0.26 0.00 0.01 -0.07 -0.04 -0.05 0.11 -0.04 0.18 -0.40 -0.01 -0.10 0.24 -0.22 -0.03 0.22 -0.03 0.06 -0.15 -0.01 0.04 -0.03 -0.23 0.30 0.10 0.03 -0.13 0.24 -0.03 0.02 -0.12 0.02 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