Gaussian 16 GINC-HOYO ALCAMI Optimization Oxazosulfyl CONF5 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 107 107 676 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H11F3N2O5S2)] C1[X(C15H11F3N2O5S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 409.2961095999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7097,-1.4742,-.3431;-4.1221,-.7345,-.3418;-4.3215,.5258,1.9395;-5.0889,1.6304,.2534;-6.2062,-.0389,1.0448;1.0813,1.6883,-1.0431;2.6757,-1.4086,-1.3619;4.9946,-2.0914,-.6354;-4.8652,-.6961,-1.5824;-3.9265,-1.9457,.4247;.9366,.1792,.5866;3.4366,2.5017,.3591;4.0719,.2117,.159;3.1226,1.2325,.1521;-.3034,.3268,.0032;3.0535,-2.2531,1.1346;-2.57,.0769,-.5592;-.1978,1.2718,-1.0141;1.6903,.978,-.0709;-1.5132,-.2965,.2568;-2.4541,1.0252,-1.5835;-1.2466,1.6522,-1.8277;5.3924,.5393,.4243;2.6797,-3.6954,.8331;-4.9952,.4291,.804;5.7116,1.8621,.6725;4.6985,2.8066,.6132;3.8349,-2.1868,1.8933;2.1937,-1.6645,1.4528;-1.6163,-1.0479,1.0273;-3.3089,1.2541,-2.2039;-1.1332,2.3797,-2.6183;6.1561,-.2265,.4091;3.5388,-4.2735,.4981;1.9026,-3.7519,.0734;2.2946,-4.16,1.7395;6.729,2.1594,.8831;4.9116,3.8567,.7741; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461646/Gau-1956999.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461646/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxazosulfyl CONF5 gas 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 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (Enter /usr/local/gaussian/gaussian16/g16/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 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.453 1.4551 1.796 1.7947 1.4466 1.4467 1.7648 1.8518 1.3239 1.3248 1.3203 1.3456 1.3491 1.3784 1.2801 1.3238 1.3228 1.3939 1.3862 1.4717 1.3925 1.3843 1.5202 1.0912 1.0894 1.3864 1.4007 1.3808 1.0811 1.3823 1.0808 1.0803 1.3832 1.0817 1.0883 1.0883 1.0889 1.3864 1.0808 1.0835 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 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 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 120.4429 107.2852 109.6745 106.0378 107.7113 104.5307 123.0965 109.5111 105.768 109.3479 105.1848 101.652 104.5159 104.2063 118.5086 123.2792 117.8691 118.4629 122.6727 114.8503 122.4734 108.2806 131.3353 120.3743 109.7756 106.5186 107.1336 111.8154 112.1146 109.2243 118.2983 118.3007 123.346 107.3289 128.6156 124.0453 115.6529 117.2244 127.0861 115.9163 121.7927 122.2704 120.5692 119.8518 119.5647 115.7466 122.4769 121.7675 118.6986 120.1695 121.1113 111.7712 111.3054 109.0636 108.7412 107.9839 107.8426 109.6729 110.2373 108.8178 109.0408 109.6496 109.41 118.375 121.0197 120.5873 123.2469 116.0766 120.6762 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 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 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 38 31.0096 -141.713 160.9198 -11.8029 -85.4078 101.8695 64.2387 -174.5273 -57.7311 -68.5311 52.703 169.4991 178.9881 -59.7779 57.0183 -153.8699 23.5246 -16.2736 161.1209 94.5727 -88.0328 -175.6196 -55.549 64.4393 52.7314 172.8019 -67.2097 -61.2526 58.8179 178.8063 0.759 -178.1023 -1.306 -179.2618 -0.6622 178.179 1.2363 178.9575 -1.6027 177.718 0.0643 179.8588 -171.1588 9.5719 1.5232 -177.7461 173.1799 -5.1876 0.0985 -178.269 53.7411 -123.9489 -126.9368 55.3733 -0.085 178.8413 -179.0764 -0.1502 -178.3751 0.0113 0.3494 178.7359 59.9943 -61.8161 179.3199 -57.9992 -179.8095 61.3264 178.9428 57.1325 -61.7316 177.1223 -1.2557 -0.1315 -178.5095 -177.5613 1.0567 -0.3075 178.3104 178.406 -0.5225 -0.2821 -179.2105 0.495 179.4317 -178.1269 0.8098 -1.5036 -179.9673 176.8479 -1.6157 1.4934 -178.292 179.964 0.1786 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 0.10000e-02 0.10000e-05 F 703 A 676 A 1088 703 2947.0894881105 38 1.00e+00 60 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 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. One-electron integral symmetry used in STVInt NBasis= 676 RedAO= T EigKep= 1.13D-06 NBF= 676 NBsUse= 673 1.00D-06 EigRej= 5.29D-07 NBFU= 673 Berny optimization. local minimum Step number 12 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00219 0.00465 0.00526 0.01061 0.01237 0.01586 0.01619 0.02113 0.02136 0.02189 0.02205 0.02254 0.02282 0.02290 0.02294 0.02301 0.02312 0.02330 0.02335 0.02396 0.02522 0.02594 0.03937 0.04383 0.04443 0.04720 0.05596 0.05851 0.07738 0.08723 0.08813 0.08840 0.09155 0.09235 0.09518 0.11151 0.11599 0.13593 0.15544 0.15863 0.15931 0.15997 0.15998 0.16003 0.16013 0.16019 0.16189 0.17386 0.18291 0.19277 0.22047 0.22139 0.22472 0.22947 0.23423 0.23696 0.24508 0.24783 0.24934 0.24969 0.25000 0.25006 0.25060 0.25248 0.25368 0.25913 0.26568 0.26850 0.28803 0.30053 0.30957 0.34667 0.34750 0.34954 0.34995 0.35042 0.35565 0.35795 0.35847 0.35899 0.35916 0.35955 0.36114 0.38538 0.39923 0.44176 0.44818 0.45988 0.46713 0.47393 0.47535 0.48010 0.48595 0.49948 0.51662 0.54125 0.57384 0.59170 0.59584 0.60767 0.61477 0.63496 0.69376 0.84900 0.94059 0.96499 0.97462 -2.99467423e-09 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 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 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 2.77266 2.77669 3.45278 3.43824 2.75603 2.75643 3.37809 3.60096 2.52656 2.52673 2.51297 2.57527 2.59180 2.62985 2.43865 2.52592 2.52130 2.65080 2.63043 2.79140 2.65069 2.62724 2.88472 2.06345 2.05947 2.63276 2.65718 2.61904 2.04430 2.62804 2.04511 2.04390 2.62676 2.04708 2.06230 2.06188 2.06401 2.63340 2.04652 2.05126 2.10023 1.87339 1.90932 1.84736 1.88416 1.83065 2.14515 1.91353 1.84083 1.91140 1.83970 1.77368 1.81832 1.82326 2.06383 2.15649 2.04747 2.07377 2.13674 2.00820 2.13822 1.89120 2.29313 2.09883 1.91563 1.83291 1.84309 1.96666 1.96831 1.92810 2.05788 2.06365 2.16159 1.87658 2.23954 2.16704 2.01529 2.04412 2.22362 2.01958 2.13859 2.12493 2.09777 2.08104 2.10427 2.02154 2.13101 2.13060 2.07055 2.08462 2.12744 1.94349 1.93380 1.90111 1.89932 1.89271 1.89230 1.91968 1.91946 1.90413 1.89996 1.91022 1.91033 2.06692 2.11228 2.10374 2.15395 2.02225 2.10698 0.58265 -2.44534 2.84611 -0.18188 -1.44707 1.80813 1.06090 -3.10396 -1.06541 -1.25348 0.86485 2.90340 3.06570 -1.09916 0.93939 -2.76924 0.38436 -0.36767 2.78593 1.57212 -1.55746 -3.04540 -0.95304 1.14237 0.94483 3.03718 -1.15059 -1.04892 1.04343 3.13885 0.01182 -3.12165 -0.01651 -3.14003 -0.00496 3.12923 0.01348 3.13483 -0.02943 3.10465 0.00216 3.14120 -2.99613 0.15354 0.03025 -3.10327 3.03015 -0.07582 -0.00341 -3.10938 0.94065 -2.18040 -2.20846 0.95367 -0.00471 3.12918 -3.13988 -0.00598 -3.13127 -0.00378 0.00219 3.12968 1.04622 -1.07034 3.13274 -0.98968 -3.10625 1.09684 3.09585 0.97929 -1.10081 -3.12609 0.02948 0.00276 -3.12485 3.12449 -0.03248 -0.00433 3.12188 3.13658 0.00423 0.00435 -3.12801 0.00069 3.13305 -3.12532 0.00704 -0.02168 -3.13953 3.08337 -0.03448 0.02348 -3.11544 3.14145 0.00253 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -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 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0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00004 0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00005 -0.00000 0.00002 0.00001 0.00003 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 -0.00005 -0.00001 0.00001 0.00002 -0.00007 -0.00002 0.00004 0.00003 0.00001 -0.00001 0.00005 -0.00007 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00003 -0.00007 -0.00006 0.00007 0.00004 0.00003 -0.00001 -0.00007 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 -0.00006 0.00006 -0.00007 0.00005 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00001 -0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 0.00029 0.00032 0.00028 0.00031 0.00028 0.00031 0.00017 0.00017 0.00016 0.00017 0.00017 0.00016 0.00018 0.00018 0.00017 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00003 -0.00004 0.00007 0.00007 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00003 -0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 -0.00001 -0.00000 -0.00004 -0.00004 -0.00007 -0.00001 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00008 -0.00000 0.00007 2.77268 2.77670 3.45279 3.43824 2.75603 2.75644 3.37810 3.60096 2.52653 2.52672 2.51296 2.57529 2.59176 2.62984 2.43865 2.52591 2.52131 2.65080 2.63042 2.79139 2.65067 2.62725 2.88472 2.06345 2.05947 2.63275 2.65718 2.61903 2.04429 2.62804 2.04510 2.04390 2.62676 2.04708 2.06230 2.06188 2.06401 2.63338 2.04652 2.05126 2.10022 1.87339 1.90931 1.84736 1.88416 1.83066 2.14514 1.91353 1.84083 1.91139 1.83972 1.77368 1.81831 1.82324 2.06383 2.15648 2.04747 2.07378 2.13674 2.00822 2.13820 1.89120 2.29313 2.09883 1.91564 1.83291 1.84307 1.96666 1.96832 1.92810 2.05787 2.06364 2.16161 1.87658 2.23952 2.16706 2.01531 2.04414 2.22357 2.01957 2.13861 2.12492 2.09777 2.08106 2.10426 2.02153 2.13101 2.13061 2.07055 2.08464 2.12743 1.94349 1.93380 1.90111 1.89932 1.89270 1.89230 1.91968 1.91944 1.90413 1.89998 1.91023 1.91034 2.06693 2.11228 2.10373 2.15395 2.02224 2.10699 0.58263 -2.44531 2.84609 -0.18185 -1.44708 1.80816 1.06083 -3.10402 -1.06547 -1.25353 0.86480 2.90335 3.06564 -1.09921 0.93933 -2.76895 0.38468 -0.36740 2.78623 1.57241 -1.55715 -3.04523 -0.95287 1.14254 0.94499 3.03735 -1.15043 -1.04874 1.04361 3.13902 0.01179 -3.12167 -0.01650 -3.14001 -0.00499 3.12925 0.01349 3.13483 -0.02947 3.10460 0.00219 3.14116 -2.99606 0.15361 0.03027 -3.10325 3.03012 -0.07583 -0.00340 -3.10935 0.94062 -2.18043 -2.20850 0.95364 -0.00468 3.12921 -3.13988 -0.00600 -3.13131 -0.00378 0.00220 3.12973 1.04620 -1.07037 3.13271 -0.98972 -3.10629 1.09679 3.09581 0.97924 -1.10087 -3.12607 0.02947 0.00276 -3.12489 3.12444 -0.03256 -0.00434 3.12184 3.13657 0.00422 0.00435 -3.12800 0.00070 3.13305 -3.12528 0.00708 -0.02171 -3.13954 3.08333 -0.03451 0.02348 -3.11536 3.14144 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001252 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.234154e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.4672 1.4694 1.8271 1.8194 1.4584 1.4586 1.7876 1.9055 1.337 1.3371 1.3298 1.3628 1.3715 1.3917 1.2905 1.3367 1.3342 1.4027 1.392 1.4771 1.4027 1.3903 1.5265 1.0919 1.0898 1.3932 1.4061 1.3859 1.0818 1.3907 1.0822 1.0816 1.39 1.0833 1.0913 1.0911 1.0922 1.3935 1.083 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 120.3343 107.3371 109.3958 105.8461 107.9547 104.8888 122.9079 109.6371 105.4717 109.515 105.4073 101.6245 104.1821 104.4649 118.2488 123.5577 117.3114 118.8182 122.4262 115.0612 122.5111 108.3579 131.3866 120.2542 109.7578 105.0178 105.6013 112.6813 112.7761 110.472 117.9077 118.2383 123.8502 107.5199 128.316 124.1623 115.4675 117.1192 127.4038 115.7133 122.5319 121.7497 120.1935 119.2349 120.5657 115.8255 122.0979 122.0744 118.6339 119.44 121.8933 111.3537 110.7985 108.9255 108.8229 108.4441 108.4206 109.9898 109.9767 109.0988 108.8598 109.4475 109.454 118.426 121.0247 120.5352 123.4125 115.8661 120.7212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 33.3832 -140.1075 163.0699 -10.4208 -82.9112 103.5982 60.7852 -177.8438 -61.0434 -71.819 49.5521 166.3525 175.6516 -62.9773 53.823 -158.6659 22.022 -21.066 159.6219 90.0761 -89.236 -174.4884 -54.6053 65.4531 54.1345 174.0177 -65.9239 -60.0988 59.7843 179.8427 0.6775 -178.8573 -0.9459 -179.9106 -0.2843 179.2916 0.7724 179.6124 -1.6861 177.8832 0.124 179.9778 -171.6653 8.7973 1.733 -177.8044 173.6145 -4.3441 -0.1955 -178.1542 53.8954 -124.9279 -126.5357 54.641 -0.2701 179.2888 -179.9017 -0.3428 -179.4087 -0.2168 0.1253 179.3172 59.9441 -61.3262 179.4929 -56.7047 -177.975 62.8441 177.3794 56.1091 -63.0719 -179.112 1.6892 0.1583 -179.0405 179.02 -1.8612 -0.248 178.8707 179.713 0.2421 0.2492 -179.2217 0.0393 179.5103 -179.0676 0.4034 -1.2423 -179.8817 176.6639 -1.9756 1.3453 -178.5016 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0452017720 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 0 409.2961095999998 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8.520184 5.768898 1.771487 1.771048 0.000000 4.913867 11.374686 11.136084 11.813927 13.105259 6.025191 5.885038 4.857672 12.315099 11.537700 6.169193 3.370793 3.385404 3.816446 7.372676 5.820111 9.696915 7.290104 5.290155 8.681156 9.641631 8.496331 2.157941 7.212436 11.831520 1.082970 2.155984 5.405143 5.975685 9.012864 10.614766 8.658661 2.520737 7.306582 7.728422 7.871008 0.000000 5.624650 10.257948 9.797555 10.206313 11.747769 4.799644 6.167992 6.158715 11.129829 10.678533 5.463339 2.054766 3.805386 3.255182 6.402085 6.456719 8.547968 6.056419 4.429538 7.729969 8.302300 7.100057 3.384745 7.938130 10.448409 2.160027 1.085480 6.321448 6.194138 8.240520 9.195696 7.139470 4.306920 8.334143 8.232226 8.552756 2.498287 0.000000 C15H11F3N2O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 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0.3628984 0.0773759 0.0705762 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 689 689 689 689 689 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt NBasis= 676 RedAO= T EigKep= 1.25D-06 NBF= 676 NBsUse= 673 1.00D-06 EigRej= 5.62D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 689 689 689 689 689 MxSgAt= 38 MxSgA2= 38. 1 2.14736917e+00 -1.56205951e+00 -1.38618698e+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 16 16 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000564287 0.001307586 0.007666575 0.005775627 -0.000552647 -0.002734694 0.005836198 0.001896649 0.011834550 -0.001070108 0.012170537 -0.004937155 -0.010988921 -0.003552332 0.003102882 0.006085066 0.012827801 -0.012330123 -0.011126453 -0.000398003 -0.011611378 0.013633977 -0.007132381 -0.003645649 -0.007786790 -0.000217133 -0.012061353 0.001457517 -0.013195335 0.006788552 -0.000031805 -0.010197698 0.011131935 -0.007231048 0.009678395 -0.000198259 0.002480819 0.002000916 -0.000015378 -0.005536917 -0.004896041 -0.001142032 -0.005993583 -0.003175781 0.002498007 -0.003940859 -0.002848060 0.008045787 0.003043894 -0.000097094 -0.002187938 -0.008298306 0.000732893 -0.004050145 0.013421091 0.001248356 0.005121549 0.000443055 -0.004152255 0.004673616 -0.004257002 0.002378141 -0.004246884 0.001213634 0.003695037 -0.003420936 0.005231647 -0.003029794 0.001462321 -0.001380390 -0.003959382 0.000134307 -0.002824041 -0.000023436 0.000917859 0.005028047 0.001276184 0.001025790 0.005978072 0.006486365 0.001841297 0.002067822 0.000860385 -0.000903583 -0.000199436 0.001660922 -0.001797056 -0.001185237 -0.000521167 0.000067912 -0.001661966 -0.000763580 0.000211165 0.000728944 0.000650659 -0.000550760 -0.000180349 -0.001655815 -0.000663391 0.001885962 -0.000426110 -0.000997587 -0.001163918 0.000510503 -0.001838953 -0.000790675 -0.000675190 0.002153567 0.001476069 0.000426964 0.000338819 0.000424650 0.001660941 0.000316765 0.013633977 0.005214857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2160.08144807435 -2160.08145048995 -0.000002415604 -2160.08145045917 0.000000030782 -2160.08145051733 -0.000000058157 -2160.08145052034 -0.000000003009 -2160.08145052051 -0.000000000172 -2160.08145052082 -0.000000000308 -2160.08145052086 -0.000000000047 -2160.08145052079 0.000000000074 -2160.08145052094 -0.000000000150 -2160.08145052 10 2.154215263174e+03 -1.093408050894e+04 3.697509463392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT40134.300S 2024-08-23T08:34:36.000 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.735200 0.930023 -0.032507 -0.032132 -0.062014 0.073419 -0.081603 -0.032312 -0.048500 -0.081714 0.187751 0.103653 1.067191 -1.684750 -0.273407 -0.560812 -0.490382 1.018566 -0.772509 -0.611063 0.047335 -0.872380 -0.067001 -0.464284 0.050169 -0.151423 0.147115 0.208792 0.265443 0.169409 0.177882 0.144876 0.185579 0.178700 0.176766 0.160813 0.147636 0.142474 -0.00000 -89.08296 -89.06530 -24.75291 -24.75289 -24.75224 -19.23665 -19.15058 -19.15055 -19.13078 -19.13067 -14.36019 -14.35485 -10.46869 -10.31430 -10.27982 -10.27912 -10.25455 -10.25252 -10.24946 -10.24712 -10.23980 -10.23241 -10.22969 -10.22908 -10.22652 -10.22572 -10.18993 -8.14746 -8.12982 -6.10973 -6.10945 -6.10856 -6.09225 -6.09195 -6.09053 -1.36205 -1.27444 -1.27346 -1.17572 -1.14528 -1.12560 -1.04396 -1.02172 -1.00146 -0.97505 -0.91165 -0.86252 -0.84318 -0.82028 -0.81446 -0.79467 -0.77139 -0.73296 -0.71482 -0.69855 -0.67505 -0.66411 -0.66082 -0.64041 -0.63735 -0.63717 -0.61613 -0.60901 -0.58104 -0.55673 -0.55462 -0.54339 -0.54100 -0.52116 -0.51453 -0.51179 -0.51065 -0.49894 -0.49729 -0.49385 -0.48965 -0.48474 -0.48135 -0.47732 -0.47357 -0.46820 -0.46067 -0.45349 -0.45265 -0.45051 -0.44154 -0.43605 -0.42003 -0.40987 -0.40756 -0.40571 -0.39146 -0.37718 -0.36656 -0.35933 -0.35370 -0.34283 -0.34180 -0.33942 -0.33687 -0.32682 -0.32294 -0.32200 -0.31563 -0.30093 -0.29766 -0.28144 -0.09867 -0.08323 -0.07237 -0.05692 -0.01586 -0.01044 -0.00621 -0.00065 0.00563 0.01364 0.01547 0.01706 0.02137 0.02536 0.02825 0.03134 0.03356 0.03534 0.03989 0.04356 0.04695 0.04809 0.05363 0.05443 0.05876 0.06071 0.06510 0.06673 0.07209 0.07490 0.07620 0.08037 0.08210 0.08699 0.08827 0.09123 0.09469 0.09826 0.10263 0.10452 0.10733 0.10841 0.11240 0.11610 0.11896 0.12227 0.12520 0.13028 0.13166 0.13471 0.13692 0.13735 0.14294 0.14726 0.14985 0.15272 0.15391 0.15688 0.15849 0.15972 0.16434 0.16848 0.17478 0.17578 0.17753 0.17982 0.18182 0.18533 0.18736 0.18884 0.19243 0.19475 0.19497 0.19873 0.20332 0.20354 0.20630 0.20763 0.21264 0.21494 0.21752 0.22075 0.22348 0.22703 0.22805 0.23293 0.23717 0.24022 0.24437 0.24469 0.25012 0.25637 0.25734 0.26021 0.26351 0.26440 0.27066 0.27274 0.27952 0.28283 0.28653 0.28830 0.29054 0.29221 0.29750 0.29907 0.30047 0.30231 0.30640 0.30839 0.31234 0.31432 0.31665 0.32140 0.32352 0.32877 0.33225 0.33349 0.34140 0.34297 0.34713 0.35280 0.35617 0.35813 0.35831 0.36453 0.36917 0.37062 0.37822 0.37868 0.38463 0.38656 0.38939 0.39189 0.39247 0.39689 0.40427 0.40893 0.41174 0.41483 0.41760 0.42133 0.42711 0.43559 0.44063 0.44501 0.44769 0.45824 0.45864 0.46495 0.47226 0.47474 0.48366 0.48727 0.48980 0.49443 0.49890 0.50705 0.51964 0.52645 0.52823 0.53436 0.53931 0.54840 0.54984 0.55111 0.55693 0.56233 0.57793 0.58130 0.58725 0.59422 0.60075 0.60168 0.61044 0.61848 0.62080 0.63201 0.63924 0.64735 0.64967 0.65402 0.65723 0.66991 0.67414 0.67705 0.68330 0.69133 0.69677 0.69914 0.70640 0.71093 0.72021 0.72702 0.73053 0.73654 0.73833 0.75342 0.75572 0.76615 0.77187 0.77804 0.78189 0.78531 0.79265 0.80362 0.81165 0.82036 0.82454 0.82729 0.83897 0.84657 0.85246 0.85774 0.86778 0.87280 0.87983 0.88236 0.89873 0.90033 0.91214 0.91434 0.92474 0.93060 0.93803 0.94343 0.95242 0.95829 0.96420 0.97649 0.98433 0.99307 0.99539 1.00098 1.00417 1.01595 1.01742 1.02183 1.02761 1.03185 1.03683 1.03928 1.04907 1.05856 1.07460 1.08262 1.08685 1.09124 1.10788 1.11440 1.12619 1.13333 1.14111 1.14923 1.15395 1.15651 1.16218 1.18081 1.18521 1.19340 1.19475 1.20075 1.20710 1.21642 1.22734 1.23247 1.23654 1.24446 1.25194 1.25623 1.26253 1.26996 1.27963 1.28346 1.30019 1.30427 1.33264 1.34129 1.38124 1.38647 1.38837 1.40285 1.40887 1.41388 1.41923 1.42814 1.44151 1.44449 1.44928 1.45410 1.46031 1.46879 1.48034 1.48475 1.49780 1.50258 1.51332 1.52418 1.52944 1.53570 1.54372 1.54755 1.56334 1.56679 1.57465 1.58753 1.59183 1.59814 1.61495 1.61906 1.62216 1.63472 1.64630 1.64811 1.65579 1.66457 1.67259 1.67751 1.68647 1.69645 1.71041 1.71271 1.72711 1.73805 1.74391 1.75565 1.76311 1.77949 1.79094 1.79630 1.80315 1.81516 1.82314 1.82840 1.83829 1.85614 1.86616 1.87028 1.87237 1.88337 1.89465 1.90387 1.90648 1.91351 1.92307 1.93717 1.95028 1.95352 1.95512 1.96822 1.98138 1.99059 1.99219 1.99654 2.01224 2.01826 2.02727 2.03298 2.05304 2.07191 2.08718 2.09545 2.10165 2.11883 2.13023 2.13177 2.14245 2.16570 2.17205 2.18077 2.20163 2.22238 2.24787 2.28735 2.30585 2.32363 2.34098 2.35168 2.37197 2.38134 2.39978 2.42665 2.44082 2.46752 2.47284 2.50129 2.51195 2.53418 2.55309 2.55674 2.59419 2.60122 2.61064 2.61687 2.61919 2.64803 2.65037 2.66414 2.66832 2.68164 2.69161 2.69446 2.70736 2.71918 2.72289 2.72993 2.73622 2.74401 2.75077 2.76095 2.76608 2.77925 2.78722 2.79735 2.80841 2.81517 2.82473 2.82754 2.83123 2.83929 2.84184 2.84941 2.85445 2.86944 2.88088 2.88836 2.89079 2.89748 2.90820 2.91976 2.92420 2.92661 2.93491 2.94360 2.95496 2.95953 2.98961 2.99835 3.00793 3.01042 3.01618 3.02694 3.03172 3.06480 3.07781 3.09668 3.10626 3.14081 3.15487 3.17422 3.18352 3.20669 3.22837 3.24361 3.27615 3.29706 3.32222 3.37856 3.39128 3.42697 3.46080 3.48115 3.48999 3.50472 3.52013 3.56994 3.59303 3.60324 3.60672 3.66385 3.67483 3.71117 3.71613 3.72841 3.73750 3.73999 3.74299 3.74823 3.75605 3.78484 3.78972 3.80038 3.85064 3.85640 3.86893 3.90150 3.91551 3.98158 3.99967 4.01182 4.05672 4.07938 4.14556 4.16524 4.16607 4.17259 4.18070 4.20857 4.34168 4.41337 4.43610 4.55981 4.79534 4.89894 4.90056 4.98538 5.01306 5.03822 5.04160 5.04789 5.08078 5.08673 5.09272 5.11733 5.14795 5.15609 5.17639 5.19624 5.29220 5.32297 5.47390 5.83414 6.26156 6.29634 6.33108 6.33283 6.34699 6.36996 6.38585 6.72954 6.73781 8.15701 8.20353 17.36177 17.37482 17.40680 17.44444 17.56114 17.57148 23.45050 23.57192 23.63882 23.84166 23.85925 23.87707 23.89850 23.93305 23.95269 23.96228 24.00521 24.01261 24.06526 24.09547 24.14266 35.63521 35.64882 49.85900 49.88702 49.89770 49.91158 49.93601 66.71741 66.72156 66.77154 189.27458 189.32894 1-A. 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.681290 0.763732 -0.037845 -0.042054 -0.062479 0.064929 -0.090853 -0.037713 -0.071957 -0.091049 0.190880 0.110007 1.111513 -1.736282 -0.241920 -0.525291 -0.200912 0.968576 -0.747795 -0.635119 0.013135 -0.878615 -0.057134 -0.476096 0.068427 -0.154327 0.137034 0.208943 0.266249 0.171576 0.179726 0.147722 0.189209 0.179081 0.178192 0.162483 0.149621 0.145116 -0.00000 2.11242209e+00 -1.54639213e+00 -1.35906855e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3692 -3.9305 -3.4544 7.4974 -173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890 -3.7791 4.6375 -0.8584 -3.5252 -14.9810 -9.8890 145.3418 2.3679 -14.1232 8.1479 -151.5174 -113.1926 -35.2877 -12.1028 -16.8552 -1.6029 -14064.6303 -2632.1097 -1044.9099 -440.1033 -112.7699 49.5328 -6.5641 124.3960 -40.0719 -2781.3869 -2627.2610 -596.0823 -41.3048 -77.7557 47.9611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2160.0814505 3.246E-9 4.159E-6 -2.7168411,2.498214,0.2186272,3.3329864,10.8573312,-7.6973264 C01 [X(C15H11F3N2O5S2)] 2.1358045 1.590334 1.2688183 -0.000000394 0.000004215 0.000003785 -0.000001716 0.000007406 0.000001450 -0.000007699 -0.000001878 -0.000014609 0.000000416 -0.000006005 -0.000000287 0.000008151 0.000002017 -0.000003176 0.000010684 -0.000003802 0.000005959 -0.000004855 -0.000000565 -0.000005834 0.000004119 -0.000002349 -0.000000126 -0.000000541 -0.000001658 -0.000002452 0.000000338 -0.000003883 0.000001362 0.000004238 0.000000221 -0.000000369 0.000000661 -0.000005323 -0.000002517 0.000002235 0.000006055 0.000003293 -0.000000922 0.000001911 0.000002868 0.000006178 0.000004337 -0.000005241 -0.000002168 -0.000003313 0.000001644 0.000006299 -0.000000139 0.000000687 -0.000006635 -0.000007779 0.000007768 -0.000013187 0.000005297 -0.000010622 -0.000001854 -0.000002579 -0.000000341 -0.000004008 0.000000019 0.000003648 0.000002138 0.000002569 -0.000001088 -0.000003020 -0.000006256 -0.000001991 0.000000908 0.000001651 -0.000000652 -0.000000149 0.000005168 0.000015801 -0.000003308 0.000004198 -0.000000311 0.000003786 -0.000002350 0.000004013 -0.000000610 -0.000000203 0.000000380 0.000000597 0.000002104 -0.000001241 -0.000001926 0.000000336 -0.000000828 0.000001725 -0.000000311 -0.000001495 0.000000872 0.000000167 0.000000644 0.000000432 0.000001492 -0.000000059 -0.000000589 0.000000083 0.000000458 0.000000101 -0.000000370 0.000000938 0.000000056 -0.000000645 -0.000000860 -0.000000316 0.000000245 0.000000756 -0.000000038 -0.000000083 -0.000001353 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7629,-1.4865,-.3264;-4.1647,-.7422,-.3533;-4.2082,.5183,2.0068;-5.0441,1.6797,.3686;-6.1723,.0191,1.2112;1.0846,1.693,-1.0749;2.7607,-1.4433,-1.3972;5.0771,-2.0992,-.5643;-4.9762,-.6342,-1.5603;-3.9835,-1.9957,.3702;.9408,.154,.5619;3.4347,2.5366,.3746;4.0997,.2382,.174;3.1308,1.2525,.1616;-.3047,.2841,-.0452;3.0384,-2.2681,1.1482;-2.5732,.0237,-.6289;-.2013,1.242,-1.0646;1.6989,.9796,-.0775;-1.5162,-.3536,.1966;-2.4638,.9803,-1.6537;-1.2499,1.6164,-1.89;5.421,.5758,.4529;2.6118,-3.6962,.8184;-4.9555,.4559,.8999;5.7293,1.9077,.7046;4.7042,2.8494,.6402;3.8244,-2.2276,1.905;2.2003,-1.633,1.4347;-1.6347,-1.1052,.9655;-3.3298,1.2036,-2.263;-1.1295,2.3509,-2.6748;6.1824,-.1945,.4355;3.4606,-4.2988,.4907;1.8522,-3.7025,.0351;2.1876,-4.155,1.7142;6.7447,2.2137,.924;4.9076,3.9027,.8063; Gaussian 16 GINC-HOYO ALCAMI Optimization Oxazosulfyl CONF5 gas EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7629,-1.4865,-.3264;-4.1647,-.7422,-.3533;-4.2082,.5183,2.0068;-5.0441,1.6797,.3686;-6.1723,.0191,1.2112;1.0846,1.693,-1.0749;2.7607,-1.4433,-1.3972;5.0771,-2.0992,-.5643;-4.9762,-.6342,-1.5602;-3.9835,-1.9957,.3702;.9408,.154,.5619;3.4347,2.5366,.3746;4.0997,.2382,.174;3.1308,1.2525,.1616;-.3047,.2841,-.0452;3.0384,-2.2681,1.1482;-2.5732,.0237,-.6289;-.2013,1.242,-1.0646;1.6989,.9796,-.0775;-1.5162,-.3536,.1966;-2.4638,.9804,-1.6537;-1.2499,1.6164,-1.89;5.421,.5758,.4529;2.6118,-3.6962,.8184;-4.9555,.4559,.8999;5.7293,1.9077,.7046;4.7042,2.8494,.6402;3.8244,-2.2276,1.905;2.2003,-1.633,1.4347;-1.6347,-1.1052,.9655;-3.3298,1.2036,-2.263;-1.1295,2.3509,-2.6748;6.1825,-.1945,.4355;3.4606,-4.2988,.4907;1.8522,-3.7025,.0351;2.1876,-4.155,1.7142;6.7447,2.2137,.924;4.9076,3.9027,.8063; Optimization Oxazosulfyl CONF5 gas Redundant internal coordinates found in file. (old form). 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 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.4672 1.4694 1.8271 1.8194 1.4584 1.4586 1.7876 1.9055 1.337 1.3371 1.3298 1.3628 1.3715 1.3917 1.2905 1.3367 1.3342 1.4027 1.392 1.4771 1.4027 1.3903 1.5265 1.0919 1.0898 1.3932 1.4061 1.3859 1.0818 1.3907 1.0822 1.0816 1.39 1.0833 1.0913 1.0911 1.0922 1.3935 1.083 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 120.3343 107.3371 109.3958 105.8461 107.9547 104.8888 122.9079 109.6371 105.4717 109.515 105.4073 101.6245 104.1821 104.4649 118.2488 123.5577 117.3114 118.8182 122.4262 115.0612 122.5111 108.3579 131.3866 120.2542 109.7578 105.0178 105.6013 112.6813 112.7761 110.472 117.9077 118.2383 123.8502 107.5199 128.316 124.1623 115.4675 117.1192 127.4038 115.7133 122.5319 121.7497 120.1935 119.2349 120.5657 115.8255 122.0979 122.0744 118.6339 119.44 121.8933 111.3537 110.7985 108.9255 108.8229 108.4441 108.4206 109.9898 109.9767 109.0988 108.8598 109.4475 109.454 118.426 121.0247 120.5352 123.4125 115.8661 120.7212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 38 33.3832 -140.1075 163.0699 -10.4208 -82.9112 103.5982 60.7852 -177.8438 -61.0434 -71.819 49.5521 166.3525 175.6516 -62.9773 53.823 -158.6659 22.022 -21.066 159.6219 90.0761 -89.236 -174.4884 -54.6053 65.4531 54.1345 174.0177 -65.9239 -60.0988 59.7843 179.8427 0.6775 -178.8573 -0.9459 -179.9106 -0.2843 179.2916 0.7724 179.6124 -1.6861 177.8832 0.124 179.9778 -171.6653 8.7973 1.733 -177.8044 173.6145 -4.3441 -0.1955 -178.1542 53.8954 -124.9279 -126.5357 54.641 -0.2701 179.2888 -179.9017 -0.3428 -179.4087 -0.2168 0.1253 179.3172 59.9441 -61.3262 179.4929 -56.7047 -177.975 62.8441 177.3794 56.1091 -63.0719 -179.112 1.6892 0.1583 -179.0405 179.02 -1.8612 -0.248 178.8707 179.713 0.2421 0.2492 -179.2217 0.0393 179.5103 -179.0676 0.4034 -1.2423 -179.8817 176.6639 -1.9756 1.3453 -178.5016 179.9917 0.1447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00157 0.00223 0.00257 0.00385 0.00816 0.01205 0.01388 0.01490 0.01682 0.01740 0.01833 0.01877 0.01999 0.02131 0.02239 0.02578 0.02661 0.02833 0.02901 0.03104 0.03191 0.03649 0.03747 0.03760 0.04131 0.04540 0.04581 0.04688 0.06138 0.07858 0.08134 0.08933 0.09521 0.09804 0.09991 0.10520 0.10570 0.11039 0.11047 0.12089 0.12228 0.12289 0.13010 0.13030 0.13566 0.13869 0.14198 0.14739 0.14885 0.15169 0.15729 0.16277 0.16700 0.17187 0.17550 0.18047 0.18392 0.19026 0.19186 0.19825 0.19955 0.21181 0.21611 0.21681 0.22102 0.22533 0.23339 0.24205 0.24734 0.25360 0.27179 0.30420 0.30744 0.32549 0.33157 0.33588 0.33651 0.33913 0.34206 0.34442 0.34640 0.35079 0.35552 0.35951 0.36075 0.36135 0.36338 0.36472 0.37217 0.37392 0.39404 0.41817 0.42975 0.43907 0.44731 0.45860 0.46774 0.49702 0.50821 0.52296 0.54704 0.55749 0.56048 0.57222 0.58796 0.59220 0.60107 Angle between quadratic step and forces= 79.15 degrees. 1 2 0.00020476 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.77266 2.77669 3.45278 3.43824 2.75603 2.75643 3.37809 3.60096 2.52656 2.52673 2.51297 2.57527 2.59180 2.62985 2.43865 2.52592 2.52130 2.65080 2.63043 2.79140 2.65069 2.62724 2.88472 2.06345 2.05947 2.63276 2.65718 2.61904 2.04430 2.62804 2.04511 2.04390 2.62676 2.04708 2.06230 2.06188 2.06401 2.63340 2.04652 2.05126 2.10023 1.87339 1.90932 1.84736 1.88416 1.83065 2.14515 1.91353 1.84083 1.91140 1.83970 1.77368 1.81832 1.82326 2.06383 2.15649 2.04747 2.07377 2.13674 2.00820 2.13822 1.89120 2.29313 2.09883 1.91563 1.83291 1.84309 1.96666 1.96831 1.92810 2.05788 2.06365 2.16159 1.87658 2.23954 2.16704 2.01529 2.04412 2.22362 2.01958 2.13859 2.12493 2.09777 2.08104 2.10427 2.02154 2.13101 2.13060 2.07055 2.08462 2.12744 1.94349 1.93380 1.90111 1.89932 1.89271 1.89230 1.91968 1.91946 1.90413 1.89996 1.91022 1.91033 2.06692 2.11228 2.10374 2.15395 2.02225 2.10698 0.58265 -2.44534 2.84611 -0.18188 -1.44707 1.80813 1.06090 -3.10396 -1.06541 -1.25348 0.86485 2.90340 3.06570 -1.09916 0.93939 -2.76924 0.38436 -0.36767 2.78593 1.57212 -1.55746 -3.04540 -0.95304 1.14237 0.94483 3.03718 -1.15059 -1.04892 1.04343 3.13885 0.01182 -3.12165 -0.01651 -3.14003 -0.00496 3.12923 0.01348 3.13483 -0.02943 3.10465 0.00216 3.14120 -2.99613 0.15354 0.03025 -3.10327 3.03015 -0.07582 -0.00341 -3.10938 0.94065 -2.18040 -2.20846 0.95367 -0.00471 3.12918 -3.13988 -0.00598 -3.13127 -0.00378 0.00219 3.12968 1.04622 -1.07034 3.13274 -0.98968 -3.10625 1.09684 3.09585 0.97929 -1.10081 -3.12609 0.02948 0.00276 -3.12485 3.12449 -0.03248 -0.00433 3.12188 3.13658 0.00423 0.00435 -3.12801 0.00069 3.13305 -3.12532 0.00704 -0.02168 -3.13953 3.08337 -0.03448 0.02348 -3.11544 3.14145 0.00253 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 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 0.00001 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00007 0.00001 0.00006 0.00000 0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00036 0.00039 0.00034 0.00038 0.00034 0.00038 0.00026 0.00026 0.00025 0.00026 0.00026 0.00025 0.00027 0.00027 0.00026 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00004 -0.00000 -0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00008 0.00008 0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00017 -0.00016 -0.00017 -0.00016 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00000 0.00002 0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 0.00003 0.00000 -0.00001 -0.00003 -0.00005 -0.00008 -0.00001 -0.00005 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00006 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00007 0.00001 0.00006 0.00000 0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00036 0.00039 0.00034 0.00038 0.00034 0.00038 0.00026 0.00026 0.00025 0.00026 0.00026 0.00025 0.00027 0.00027 0.00026 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00004 -0.00000 -0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00008 0.00008 0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00017 -0.00016 -0.00017 -0.00016 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00000 0.00002 0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 0.00003 0.00000 -0.00001 -0.00003 -0.00005 -0.00008 -0.00001 -0.00005 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00006 0.00000 0.00004 2.77268 2.77670 3.45279 3.43825 2.75603 2.75644 3.37810 3.60096 2.52652 2.52672 2.51295 2.57529 2.59175 2.62984 2.43866 2.52591 2.52130 2.65081 2.63042 2.79139 2.65067 2.62725 2.88471 2.06345 2.05947 2.63275 2.65718 2.61903 2.04429 2.62804 2.04510 2.04390 2.62677 2.04708 2.06230 2.06188 2.06401 2.63338 2.04652 2.05126 2.10022 1.87339 1.90932 1.84736 1.88416 1.83067 2.14514 1.91354 1.84084 1.91139 1.83971 1.77367 1.81832 1.82325 2.06384 2.15649 2.04746 2.07378 2.13673 2.00821 2.13822 1.89120 2.29314 2.09882 1.91563 1.83291 1.84307 1.96666 1.96833 1.92810 2.05788 2.06363 2.16161 1.87657 2.23952 2.16706 2.01531 2.04414 2.22357 2.01957 2.13862 2.12491 2.09776 2.08106 2.10426 2.02152 2.13101 2.13062 2.07055 2.08464 2.12743 1.94349 1.93380 1.90112 1.89932 1.89270 1.89229 1.91967 1.91944 1.90413 1.89998 1.91023 1.91034 2.06692 2.11228 2.10373 2.15395 2.02224 2.10699 0.58266 -2.44526 2.84611 -0.18181 -1.44707 1.80819 1.06086 -3.10400 -1.06546 -1.25351 0.86482 2.90336 3.06567 -1.09919 0.93935 -2.76889 0.38475 -0.36733 2.78630 1.57246 -1.55709 -3.04514 -0.95278 1.14262 0.94508 3.03744 -1.15034 -1.04865 1.04370 3.13911 0.01181 -3.12167 -0.01649 -3.14001 -0.00497 3.12927 0.01348 3.13481 -0.02946 3.10462 0.00218 3.14118 -2.99604 0.15362 0.03027 -3.10326 3.03010 -0.07585 -0.00340 -3.10936 0.94048 -2.18056 -2.20863 0.95351 -0.00470 3.12920 -3.13990 -0.00600 -3.13130 -0.00379 0.00221 3.12972 1.04619 -1.07038 3.13270 -0.98971 -3.10629 1.09680 3.09580 0.97923 -1.10087 -3.12607 0.02949 0.00275 -3.12488 3.12444 -0.03257 -0.00434 3.12184 3.13659 0.00423 0.00435 -3.12801 0.00070 3.13306 -3.12527 0.00709 -0.02171 -3.13954 3.08333 -0.03451 0.02349 -3.11539 3.14145 0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001309 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.347153e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 5 6 6 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 20 21 21 22 23 23 24 24 24 26 26 27 7 8 13 16 9 10 17 25 25 25 25 18 19 15 19 14 27 14 23 19 18 20 24 28 29 20 21 22 30 22 31 32 26 33 34 35 36 27 37 38 1.4672 1.4694 1.8271 1.8194 1.4584 1.4586 1.7876 1.9055 1.337 1.3371 1.3298 1.3628 1.3715 1.3917 1.2905 1.3367 1.3342 1.4027 1.392 1.4771 1.4027 1.3903 1.5265 1.0919 1.0898 1.3932 1.4061 1.3859 1.0818 1.3907 1.0822 1.0816 1.39 1.0833 1.0913 1.0911 1.0922 1.3935 1.083 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 7 8 8 13 9 9 9 10 10 17 18 15 14 1 1 14 12 12 13 11 11 18 1 1 1 24 24 28 2 2 20 6 6 15 6 6 11 15 15 17 17 17 22 18 18 21 13 13 26 16 16 16 34 34 35 2 2 2 3 3 4 23 23 27 12 12 26 1 1 1 1 1 1 2 2 2 2 2 2 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 8 13 16 13 16 16 10 17 25 17 25 25 19 19 27 14 23 23 13 19 19 18 20 20 24 28 29 28 29 29 20 21 21 15 22 22 11 14 14 17 30 30 22 31 31 21 32 32 26 33 33 34 35 36 35 36 36 3 4 5 4 5 5 27 37 37 26 38 38 120.3343 107.3371 109.3958 105.8461 107.9547 104.8888 122.9079 109.6371 105.4717 109.515 105.4073 101.6245 104.1821 104.4649 118.2488 123.5577 117.3114 118.8182 122.4262 115.0612 122.5111 108.3579 131.3866 120.2542 109.7578 105.0178 105.6013 112.6813 112.7761 110.472 117.9077 118.2383 123.8502 107.5199 128.316 124.1623 115.4675 117.1192 127.4038 115.7133 122.5319 121.7497 120.1935 119.2349 120.5657 115.8255 122.0979 122.0744 118.6339 119.44 121.8933 111.3537 110.7985 108.9255 108.8229 108.4441 108.4206 109.9898 109.9767 109.0988 108.8598 109.4475 109.454 118.426 121.0247 120.5352 123.4125 115.8661 120.7212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 8 8 16 16 7 7 7 8 8 8 13 13 13 9 9 10 10 25 25 9 9 9 10 10 10 17 17 17 19 19 18 18 19 19 15 15 27 27 14 14 1 1 23 23 1 1 14 14 12 12 13 13 11 11 20 20 11 11 18 18 1 1 1 28 28 28 29 29 29 2 2 21 21 2 2 20 20 6 6 15 15 17 17 31 31 13 13 33 33 23 23 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 26 26 26 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 18 18 19 19 15 15 19 19 14 14 27 27 14 14 14 14 23 23 23 23 19 19 19 19 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 14 23 14 23 14 23 24 28 29 24 28 29 24 28 29 20 21 20 21 20 21 3 4 5 3 4 5 3 4 5 15 22 11 14 18 20 6 14 13 19 26 38 12 19 12 19 26 33 26 33 6 11 6 11 6 22 6 22 17 30 17 30 34 35 36 34 35 36 34 35 36 15 30 15 30 22 31 22 31 21 32 21 32 18 32 18 32 27 37 27 37 12 38 12 33.3832 -140.1075 163.0699 -10.4208 -82.9112 103.5982 60.7852 -177.8438 -61.0434 -71.819 49.5521 166.3525 175.6516 -62.9773 53.823 -158.6659 22.022 -21.066 159.6219 90.0761 -89.236 -174.4884 -54.6053 65.4531 54.1345 174.0177 -65.9239 -60.0988 59.7843 179.8427 0.6775 -178.8573 -0.9459 -179.9106 -0.2843 179.2916 0.7724 179.6124 -1.6861 177.8832 0.124 179.9778 -171.6653 8.7973 1.733 -177.8044 173.6145 -4.3441 -0.1955 -178.1542 53.8954 -124.9279 -126.5357 54.641 -0.2701 179.2888 -179.9017 -0.3428 -179.4087 -0.2168 0.1253 179.3172 59.9441 -61.3262 179.4929 -56.7047 -177.975 62.8441 177.3794 56.1091 -63.0719 -179.112 1.6892 0.1583 -179.0405 179.02 -1.8612 -0.248 178.8707 179.713 0.2421 0.2492 -179.2217 0.0393 179.5103 -179.0676 0.4034 -1.2423 -179.8817 176.6639 -1.9756 1.3453 -178.5016 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 676 A 676 1088 703 107 107 2922.3194820799 38 38 38 1.00e+00 60 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 Grimme-D3 -0.0451502241 0.000000 7.962535 0.000000 8.544106 2.675922 0.000000 9.384625 2.675781 2.175115 0.000000 10.165631 2.656639 2.177123 2.177282 0.000000 4.224073 5.831504 6.236243 6.296438 7.790498 0.000000 1.467230 7.038659 8.000029 8.589878 9.420265 3.570669 0.000000 1.469360 9.343278 9.983903 10.843822 11.583989 5.530029 2.547434 0.000000 8.866881 1.458428 3.826444 3.013115 3.088442 6.510403 7.780853 10.208210 0.000000 7.794276 1.458639 3.008157 3.825356 3.091562 6.432760 6.993745 9.109195 2.562449 0.000000 3.382984 5.263711 5.360271 6.179324 7.143957 2.251343 3.114685 4.842923 6.335276 5.376409 0.000000 4.096871 8.308460 8.071598 8.521953 9.966539 2.887109 4.408282 5.006931 9.194589 8.693094 3.454189 0.000000 1.827131 8.339076 8.512313 9.258804 10.326621 3.573106 2.662500 2.638858 9.281259 8.388484 3.183796 2.401072 0.000000 2.853005 7.580781 7.602923 8.188674 9.443040 2.431059 3.135928 3.943153 8.499905 7.823463 2.482557 1.336660 1.402745 0.000000 4.445189 4.005983 4.416178 4.957888 6.006479 2.230598 3.769439 5.908747 4.996193 4.347795 1.391656 4.385499 4.410124 3.575351 0.000000 1.819438 7.514457 7.811136 9.028775 9.490613 4.944658 2.690016 2.667885 8.616214 7.070023 3.257274 4.882654 2.890866 3.657324 4.371953 0.000000 6.520624 1.787608 3.140814 3.137282 4.042271 4.045368 5.585063 7.939630 2.659858 2.658053 3.712545 6.589059 6.724473 5.888148 2.356819 6.316653 0.000000 4.868775 4.489043 5.100217 5.069326 6.505992 1.362775 4.011895 6.267025 5.154178 5.181322 2.265796 4.119174 4.587030 3.550620 1.402683 5.264312 2.701815 0.000000 3.225514 6.117410 6.280999 6.793906 8.033665 1.371523 2.956290 4.596545 7.025697 6.429794 1.290481 2.375143 2.525264 1.477144 2.121139 3.720782 4.412325 2.157336 0.000000 5.424596 2.732741 3.359137 4.075496 4.779931 3.545359 4.692505 6.862779 3.890616 2.968832 2.535327 5.735491 5.647088 4.916842 1.390275 5.031412 1.393196 2.421873 3.491359 0.000000 6.827779 2.747958 4.081084 3.352108 4.783830 3.665239 5.764996 8.217957 2.987949 3.906710 4.145193 6.428629 6.853515 5.888015 2.780928 6.976835 1.406119 2.352476 4.451088 2.469935 0.000000 6.099234 4.052262 5.014211 4.416042 6.033223 2.473858 5.068478 7.456090 4.365752 5.062458 3.598523 5.283910 5.897240 4.850960 2.464067 6.535187 2.424485 1.385934 3.519336 2.881930 1.390699 0.000000 2.758593 9.709429 9.753942 10.523495 11.631432 4.731442 3.817971 2.882479 10.659245 9.750042 4.501358 2.792170 1.391963 2.405755 5.754726 3.774690 8.085932 5.861506 3.781324 7.003892 8.171353 7.146487 0.000000 2.741975 7.484650 8.104739 9.365632 9.545589 5.912737 3.163264 3.246534 8.521270 6.825667 4.204966 6.302514 4.255441 5.018954 5.009457 1.526528 6.543442 5.987100 4.847629 5.347920 7.330922 7.104323 5.125971 0.000000 9.015958 1.905545 1.337000 1.337087 1.329806 6.474063 8.271839 10.455866 2.690879 2.689914 5.913683 8.660261 9.086899 8.158917 4.748959 8.448879 2.863458 5.203797 6.746170 3.602579 3.606155 4.781425 10.386824 8.631943 0.000000 4.055856 10.297176 10.118268 10.781028 12.061156 4.978523 4.945602 4.253266 11.233816 10.473064 5.101524 2.402027 2.392514 2.734263 6.293408 4.987447 8.617337 6.224575 4.209140 7.607133 8.575989 7.451517 1.390019 6.413656 10.784731 0.000000 4.541019 9.619982 9.313005 9.821968 11.253234 4.168971 5.133803 5.106748 10.520845 9.951038 4.629792 1.334214 2.720550 2.292367 5.669176 5.405745 7.909204 5.436387 3.611510 7.010669 7.754684 6.585811 2.391285 6.874255 9.955203 1.393535 0.000000 2.352077 8.434035 8.489633 9.812162 10.269578 5.635406 3.556812 2.771836 9.591612 7.960685 3.973821 5.019114 3.025304 3.953634 5.211701 1.091933 7.240100 6.088003 4.328359 5.912139 7.905489 7.411269 3.537913 2.192740 9.235742 4.708468 5.305654 0.000000 2.358946 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1.774784 0.000000 3.710371 7.501600 7.926687 9.388944 9.357599 6.572334 4.166822 4.215123 8.627812 6.674647 4.631401 6.937409 5.032814 5.704487 5.386395 2.145878 6.754079 6.523586 5.460230 5.520206 7.703898 7.623385 5.867455 1.092226 8.540951 7.093602 7.519944 2.535893 2.537556 4.946939 8.658819 8.520184 5.768898 1.771487 1.771048 0.000000 4.913867 11.374686 11.136084 11.813927 13.105259 6.025191 5.885038 4.857672 12.315099 11.537700 6.169193 3.370793 3.385404 3.816446 7.372676 5.820111 9.696915 7.290104 5.290155 8.681156 9.641631 8.496331 2.157941 7.212436 11.831520 1.082970 2.155984 5.405143 5.975685 9.012864 10.614766 8.658661 2.520737 7.306582 7.728422 7.871008 0.000000 5.624650 10.257948 9.797555 10.206313 11.747769 4.799644 6.167992 6.158715 11.129829 10.678533 5.463339 2.054766 3.805386 3.255182 6.402085 6.456719 8.547968 6.056419 4.429538 7.729969 8.302300 7.100057 3.384745 7.938130 10.448409 2.160027 1.085480 6.321448 6.194138 8.240520 9.195696 7.139470 4.306920 8.334143 8.232226 8.552756 2.498287 0.000000 C15H11F3N2O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7216,1.3939,.3932;-4.2161,.7658,.3826;-4.2777,-.357,-2.0456;-5.1309,-1.5977,-.476;-6.2344,.1248,-1.2216;.9967,-1.7836,.9604;2.7187,1.3043,1.4603;5.0446,1.9726,.6648;-5.0294,.6009,1.582;-4.0163,2.0558,-.2682;.8758,-.1515,-.5856;3.3344,-2.5773,-.5365;4.0331,-.3042,-.2052;3.0494,-1.3031,-.2503;-.3715,-.2978,.0138;3.0089,2.269,-1.0339;-2.6361,-.038,.613;-.2825,-1.3139,.9767;1.6216,-1.0234,.005;-1.5735,.3704,-.1903;-2.5409,-1.0531,1.5813;-1.3365,-1.7194,1.78;5.3493,-.6447,-.5039;2.6033,3.6821,-.6227;-5.0242,-.3469,-.9365;5.638,-1.9643,-.8315;4.5992,-2.8931,-.8204;3.7944,2.2603,-1.7923;2.1617,1.6637,-1.3557;-1.6808,1.1664,-.9149;-3.4103,-1.298,2.1774;-1.2271,-2.4993,2.5215;6.122,.1121,-.443;3.4608,4.2524,-.2616;1.8438,3.6548,.1602;2.1861,4.1976,-1.4905;6.6489,-2.2722,-1.0687;4.7871,-3.938,-1.0466; 0.3628984 0.0773759 0.0705762 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. One-electron integral symmetry used in STVInt NBasis= 676 RedAO= T EigKep= 1.25D-06 NBF= 676 NBsUse= 673 1.00D-06 EigRej= 5.62D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 689 689 689 689 689 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.08145052119 -2160.08145052066 0.000000000531 -2160.08145052 2 2.154215263226e+03 -1.093408050999e+04 3.697509464387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11808 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.67% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.06D-14 1.00D-09 XBig12= 3.71D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.06D-14 1.00D-09 XBig12= 9.86D+01 1.37D+00. 114 vectors produced by pass 2 Test12= 6.06D-14 1.00D-09 XBig12= 9.89D-01 1.00D-01. 114 vectors produced by pass 3 Test12= 6.06D-14 1.00D-09 XBig12= 8.43D-03 6.24D-03. 114 vectors produced by pass 4 Test12= 6.06D-14 1.00D-09 XBig12= 3.48D-05 3.71D-04. 110 vectors produced by pass 5 Test12= 6.06D-14 1.00D-09 XBig12= 6.36D-08 1.77D-05. 68 vectors produced by pass 6 Test12= 6.06D-14 1.00D-09 XBig12= 9.02D-11 8.89D-07. 10 vectors produced by pass 7 Test12= 6.06D-14 1.00D-09 XBig12= 1.35D-13 4.44D-08. 3 vectors produced by pass 8 Test12= 6.06D-14 1.00D-09 XBig12= 2.55D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 761 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.698 -27.711 238.258 -24.197 -9.165 177.197 473.536 -30.555 381.466 -42.710 -31.765 307.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35574.300S 2024-08-23T09:49:18.000 -89.08296 -89.06530 -24.75291 -24.75289 -24.75224 -19.23665 -19.15058 -19.15055 -19.13078 -19.13067 -14.36019 -14.35485 -10.46869 -10.31430 -10.27982 -10.27912 -10.25455 -10.25252 -10.24946 -10.24712 -10.23980 -10.23241 -10.22969 -10.22908 -10.22652 -10.22572 -10.18993 -8.14746 -8.12982 -6.10973 -6.10945 -6.10856 -6.09225 -6.09195 -6.09053 -1.36205 -1.27444 -1.27346 -1.17572 -1.14528 -1.12560 -1.04396 -1.02172 -1.00146 -0.97505 -0.91165 -0.86252 -0.84318 -0.82028 -0.81446 -0.79467 -0.77139 -0.73296 -0.71482 -0.69855 -0.67505 -0.66411 -0.66082 -0.64041 -0.63735 -0.63717 -0.61613 -0.60901 -0.58104 -0.55673 -0.55462 -0.54339 -0.54100 -0.52116 -0.51453 -0.51179 -0.51065 -0.49894 -0.49729 -0.49385 -0.48965 -0.48474 -0.48135 -0.47732 -0.47357 -0.46820 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3.66385 3.67483 3.71117 3.71613 3.72841 3.73750 3.73999 3.74299 3.74823 3.75605 3.78484 3.78972 3.80038 3.85064 3.85640 3.86893 3.90150 3.91551 3.98158 3.99967 4.01182 4.05672 4.07938 4.14556 4.16524 4.16607 4.17259 4.18070 4.20857 4.34168 4.41337 4.43610 4.55981 4.79534 4.89894 4.90056 4.98538 5.01306 5.03822 5.04160 5.04789 5.08078 5.08673 5.09272 5.11733 5.14795 5.15609 5.17639 5.19624 5.29220 5.32297 5.47390 5.83414 6.26156 6.29634 6.33108 6.33283 6.34699 6.36996 6.38585 6.72954 6.73781 8.15701 8.20353 17.36177 17.37482 17.40680 17.44444 17.56114 17.57148 23.45050 23.57192 23.63882 23.84166 23.85925 23.87707 23.89850 23.93305 23.95269 23.96228 24.00521 24.01261 24.06526 24.09547 24.14266 35.63521 35.64882 49.85900 49.88702 49.89770 49.91158 49.93601 66.71741 66.72156 66.77154 189.27458 189.32894 1-A. 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.681290 0.763732 -0.037845 -0.042054 -0.062479 0.064929 -0.090853 -0.037713 -0.071957 -0.091049 0.190880 0.110007 1.111513 -1.736282 -0.241920 -0.525291 -0.200912 0.968576 -0.747795 -0.635119 0.013135 -0.878615 -0.057134 -0.476096 0.068427 -0.154327 0.137034 0.208943 0.266249 0.171576 0.179726 0.147722 0.189209 0.179081 0.178192 0.162483 0.149621 0.145116 -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 16 17 18 19 20 21 22 23 24 25 26 27 S S F F F O O O O O N N C C C C C C C C C C C C C C C 0.681290 0.763732 -0.037845 -0.042054 -0.062479 0.064929 -0.090853 -0.037713 -0.071957 -0.091049 0.190880 0.110007 1.111513 -1.736282 -0.241920 -0.050099 -0.200912 0.968576 -0.747795 -0.463543 0.192860 -0.730893 0.132075 0.043660 0.068427 -0.004706 0.282150 0.00000 2.11242218e+00 -1.54639211e+00 -1.35906857e+00 3.45698184e+02 -2.77110859e+01 2.38257836e+02 -2.41966031e+01 -9.16488039e+00 1.77196972e+02 -3.4204 -0.5708 0.0004 0.0011 0.0017 2.1841 15.1324 22.8478 29.9811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1069 22.8471 29.9718 34.3178 42.5913 57.5294 60.7827 78.4874 101.7215 137.2125 139.0513 167.1198 179.7340 191.6800 194.6400 207.6306 235.9958 248.1702 251.9603 273.4293 288.6658 298.1955 309.7343 331.1570 339.5315 344.6529 385.9797 411.7836 429.1855 448.2568 461.8742 492.3852 507.4061 511.9894 539.9064 547.0797 573.3489 578.4142 586.0413 612.3301 635.2914 656.6063 686.6237 719.6062 744.2872 751.9326 767.4263 768.6966 803.4205 805.6768 824.8441 831.5813 845.1174 914.0514 935.1546 954.7015 971.9691 978.8533 986.5179 1017.9122 1042.9199 1049.4187 1066.3903 1067.0133 1072.9801 1091.3053 1101.2628 1119.4380 1151.9120 1162.2104 1163.4032 1174.5150 1198.3810 1222.2737 1251.2773 1255.9613 1261.9660 1283.7556 1288.2416 1293.6130 1316.0851 1319.9725 1328.6101 1384.7664 1416.2468 1453.5180 1460.7339 1462.8623 1464.4267 1482.7899 1493.4480 1507.5853 1593.2135 1601.3104 1611.8409 1641.0920 1657.5031 3042.9622 3063.6615 3111.3914 3118.5005 3138.7064 3163.5070 3190.5850 3202.7194 3202.8778 3214.5621 3216.0331 10.3738 7.9561 5.8370 10.6606 5.4330 6.4881 5.3527 4.6120 4.0172 6.4532 8.8861 7.3689 7.2834 13.0058 10.3066 1.1815 8.2414 8.7383 6.1659 7.3708 13.1606 8.1364 5.8128 5.0831 5.0049 8.2409 7.4272 8.3769 3.5075 6.3339 5.8901 5.6075 11.4649 6.1617 11.0684 16.6519 9.7891 5.4728 6.2472 7.2207 5.5854 7.0149 7.1960 9.0488 7.4979 14.0951 6.3503 5.0745 4.9556 1.2328 1.3838 1.5159 5.8029 1.4227 6.3680 12.2410 1.3233 1.9735 1.3670 1.3772 7.4650 3.0749 1.9673 4.8471 1.5205 4.5398 5.2900 2.8746 1.7632 1.5905 4.4586 12.7631 13.2262 2.9148 2.3656 5.2153 2.5208 2.3940 1.6246 2.5770 1.4125 10.3084 4.1634 6.4195 1.1969 2.7655 2.7880 1.2405 2.0528 2.7803 1.0350 1.0467 6.3506 7.1317 6.3654 8.4125 8.9511 1.0344 1.0585 1.1021 1.1044 1.1075 1.0903 1.0906 1.0894 1.0968 1.0933 1.0961 0.0014 0.0024 0.0031 0.0074 0.0058 0.0127 0.0117 0.0167 0.0245 0.0716 0.1012 0.1213 0.1386 0.2815 0.2301 0.0300 0.2704 0.3171 0.2306 0.3247 0.6461 0.4263 0.3286 0.3284 0.3399 0.5768 0.6519 0.8369 0.3807 0.7499 0.7403 0.8010 1.7391 0.9516 1.9010 2.9364 1.8960 1.0788 1.2641 1.5952 1.3282 1.7819 1.9988 2.7608 2.4472 4.6954 2.2035 1.7667 1.8847 0.4715 0.5547 0.6176 2.4419 0.7003 3.2811 6.5736 0.7366 1.1141 0.7838 0.8408 4.7839 1.9952 1.3181 3.2514 1.0314 3.1855 3.7799 2.1224 1.3784 1.2658 3.5556 10.3735 11.1912 2.5656 2.1822 4.8471 2.3653 2.3246 1.5885 2.5408 1.4415 10.5821 4.3300 7.2528 1.4145 3.4424 3.5049 1.5641 2.5937 3.6017 1.3600 1.4017 9.4976 10.7744 9.7436 13.3488 14.4889 5.6435 5.8535 6.2861 6.3281 6.4284 6.4289 6.5414 6.5837 6.6292 6.6562 6.6793 0.7371 0.1021 0.5613 0.5502 3.5424 0.2919 1.1765 1.6856 6.3540 3.6749 1.0915 1.0064 0.7837 1.1343 0.0624 0.2206 11.1094 2.4795 7.1107 0.9850 1.9981 4.6231 0.2299 1.0662 1.8010 5.7717 2.4385 0.7216 2.4742 12.1505 3.7460 9.9692 43.6868 8.7679 38.8314 0.3175 69.9447 42.4901 29.3245 48.2414 103.6830 6.3862 62.3999 33.7066 12.5143 22.3501 18.9405 12.3158 20.1285 10.9027 16.6328 21.9826 22.3447 6.3320 7.4813 5.8318 1.2715 5.1639 0.2445 0.5200 84.9091 80.0125 14.5670 50.0281 12.0690 257.9518 31.5631 75.6200 39.3891 19.7607 48.3516 162.8439 399.9955 6.3533 92.4878 108.4226 6.8682 54.6287 55.2685 65.7475 25.4819 158.8788 5.3550 17.5776 2.6169 21.7083 61.3224 21.0573 26.0837 4.9873 6.8814 7.0951 31.6555 26.4290 17.3972 4.0623 30.9572 15.3646 9.9947 7.6335 11.9657 2.2111 12.1536 4.8420 4.7346 7.6945 3.8505 2.9392 0.01 0.05 -0.10 -0.02 -0.06 0.09 0.09 0.26 -0.06 0.07 0.03 -0.26 0.05 0.10 -0.07 -0.02 -0.07 0.03 0.05 0.12 -0.05 0.02 0.06 -0.19 -0.08 -0.22 0.03 -0.01 0.02 0.26 -0.00 0.03 0.13 -0.00 -0.02 0.16 -0.01 0.01 -0.01 -0.01 -0.00 0.08 -0.01 -0.02 0.10 -0.04 -0.03 -0.13 -0.03 -0.07 0.07 -0.03 -0.08 0.03 -0.01 -0.01 0.08 -0.01 -0.01 0.12 -0.04 -0.13 -0.00 -0.04 -0.14 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 -0.20 0.05 0.09 -0.09 -0.02 -0.02 0.07 -0.01 -0.03 0.15 -0.07 -0.09 -0.16 -0.06 -0.04 -0.05 0.00 0.05 0.17 -0.06 -0.18 -0.04 -0.05 -0.19 -0.07 -0.02 0.00 -0.08 0.02 0.01 -0.27 0.03 0.06 -0.17 -0.03 -0.05 -0.22 -0.02 -0.03 0.06 -0.01 -0.04 0.22 -0.10 0.01 -0.01 0.08 0.03 0.01 -0.10 0.04 0.01 -0.12 0.09 0.04 -0.03 0.17 0.09 0.03 -0.10 -0.07 -0.14 -0.02 -0.05 -0.14 0.07 0.04 0.12 0.06 0.05 0.12 0.02 0.01 0.04 -0.10 -0.07 0.13 -0.03 0.04 0.01 0.01 0.03 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxazosulfyl CONF5 gas Redundant internal coordinates found in file. (old form). 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 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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8.547968 6.056419 4.429538 7.729969 8.302300 7.100057 3.384745 7.938130 10.448409 2.160027 1.085480 6.321448 6.194138 8.240520 9.195696 7.139470 4.306920 8.334143 8.232226 8.552756 2.498287 0.000000 C15H11F3N2O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 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0.3628984 0.0773759 0.0705762 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. One-electron integral symmetry used in STVInt NBasis= 676 RedAO= T EigKep= 1.25D-06 NBF= 676 NBsUse= 673 1.00D-06 EigRej= 5.62D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 689 689 689 689 689 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.08145052102 -2160.08145052082 0.000000000203 -2160.08145052 2 2.154215263236e+03 -1.093408050996e+04 3.697509464352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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. 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0.34713 0.35280 0.35617 0.35813 0.35831 0.36453 0.36917 0.37062 0.37822 0.37868 0.38463 0.38656 0.38939 0.39189 0.39247 0.39689 0.40427 0.40893 0.41174 0.41483 0.41760 0.42133 0.42711 0.43559 0.44063 0.44501 0.44769 0.45824 0.45864 0.46495 0.47226 0.47474 0.48366 0.48727 0.48980 0.49443 0.49890 0.50705 0.51964 0.52645 0.52823 0.53436 0.53931 0.54840 0.54984 0.55111 0.55693 0.56233 0.57793 0.58130 0.58725 0.59422 0.60075 0.60168 0.61044 0.61848 0.62080 0.63201 0.63924 0.64735 0.64967 0.65402 0.65723 0.66991 0.67414 0.67705 0.68330 0.69133 0.69677 0.69914 0.70640 0.71093 0.72021 0.72702 0.73053 0.73654 0.73833 0.75342 0.75572 0.76615 0.77187 0.77804 0.78189 0.78531 0.79265 0.80362 0.81165 0.82036 0.82454 0.82729 0.83897 0.84657 0.85246 0.85774 0.86778 0.87280 0.87983 0.88236 0.89873 0.90033 0.91214 0.91434 0.92474 0.93060 0.93803 0.94343 0.95242 0.95829 0.96420 0.97649 0.98433 0.99307 0.99539 1.00098 1.00417 1.01595 1.01742 1.02183 1.02761 1.03185 1.03683 1.03928 1.04907 1.05856 1.07460 1.08262 1.08685 1.09124 1.10788 1.11440 1.12619 1.13333 1.14111 1.14923 1.15395 1.15651 1.16218 1.18081 1.18521 1.19340 1.19475 1.20075 1.20710 1.21642 1.22734 1.23247 1.23654 1.24446 1.25194 1.25623 1.26253 1.26996 1.27963 1.28346 1.30019 1.30427 1.33264 1.34129 1.38124 1.38647 1.38837 1.40285 1.40887 1.41388 1.41923 1.42814 1.44151 1.44449 1.44928 1.45410 1.46031 1.46879 1.48034 1.48475 1.49780 1.50258 1.51332 1.52418 1.52944 1.53570 1.54372 1.54755 1.56334 1.56679 1.57465 1.58753 1.59183 1.59814 1.61495 1.61906 1.62216 1.63472 1.64630 1.64811 1.65579 1.66457 1.67259 1.67751 1.68647 1.69645 1.71041 1.71271 1.72711 1.73805 1.74391 1.75565 1.76311 1.77949 1.79094 1.79630 1.80315 1.81516 1.82314 1.82840 1.83829 1.85614 1.86616 1.87028 1.87237 1.88337 1.89465 1.90387 1.90648 1.91351 1.92307 1.93717 1.95028 1.95352 1.95512 1.96822 1.98138 1.99059 1.99219 1.99654 2.01224 2.01826 2.02727 2.03298 2.05304 2.07191 2.08718 2.09545 2.10165 2.11883 2.13023 2.13177 2.14245 2.16570 2.17205 2.18077 2.20163 2.22238 2.24787 2.28735 2.30585 2.32363 2.34098 2.35168 2.37197 2.38134 2.39978 2.42665 2.44082 2.46752 2.47284 2.50129 2.51195 2.53418 2.55309 2.55674 2.59419 2.60122 2.61064 2.61687 2.61919 2.64803 2.65037 2.66414 2.66832 2.68164 2.69161 2.69446 2.70736 2.71918 2.72289 2.72993 2.73622 2.74401 2.75077 2.76095 2.76608 2.77925 2.78722 2.79735 2.80841 2.81517 2.82473 2.82754 2.83123 2.83929 2.84184 2.84941 2.85445 2.86944 2.88088 2.88836 2.89079 2.89748 2.90820 2.91976 2.92420 2.92661 2.93491 2.94360 2.95496 2.95953 2.98961 2.99835 3.00793 3.01042 3.01618 3.02694 3.03172 3.06480 3.07781 3.09668 3.10626 3.14081 3.15487 3.17422 3.18352 3.20669 3.22837 3.24361 3.27615 3.29706 3.32222 3.37856 3.39128 3.42697 3.46080 3.48115 3.48999 3.50472 3.52013 3.56994 3.59303 3.60324 3.60672 3.66385 3.67483 3.71117 3.71613 3.72841 3.73750 3.73999 3.74299 3.74823 3.75605 3.78484 3.78972 3.80038 3.85064 3.85640 3.86893 3.90150 3.91551 3.98158 3.99967 4.01182 4.05672 4.07938 4.14556 4.16524 4.16607 4.17259 4.18070 4.20857 4.34168 4.41337 4.43610 4.55981 4.79534 4.89894 4.90056 4.98538 5.01306 5.03822 5.04160 5.04789 5.08078 5.08673 5.09272 5.11733 5.14795 5.15609 5.17639 5.19624 5.29220 5.32297 5.47390 5.83414 6.26156 6.29634 6.33108 6.33283 6.34699 6.36996 6.38585 6.72954 6.73781 8.15701 8.20353 17.36177 17.37482 17.40680 17.44444 17.56114 17.57148 23.45050 23.57192 23.63882 23.84166 23.85925 23.87707 23.89850 23.93305 23.95269 23.96228 24.00521 24.01261 24.06526 24.09547 24.14266 35.63521 35.64882 49.85900 49.88702 49.89770 49.91158 49.93601 66.71741 66.72156 66.77154 189.27458 189.32894 1-A. 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.681290 0.763732 -0.037845 -0.042054 -0.062479 0.064929 -0.090853 -0.037713 -0.071957 -0.091049 0.190880 0.110007 1.111513 -1.736282 -0.241920 -0.525291 -0.200912 0.968576 -0.747795 -0.635119 0.013135 -0.878615 -0.057134 -0.476096 0.068427 -0.154327 0.137034 0.208943 0.266249 0.171576 0.179726 0.147722 0.189209 0.179081 0.178192 0.162483 0.149621 0.145116 -0.00000 5.3692 -3.9305 -3.4544 7.4974 -173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890 -3.7791 4.6375 -0.8584 -3.5252 -14.9810 -9.8890 145.3418 2.3679 -14.1232 8.1479 -151.5174 -113.1926 -35.2877 -12.1028 -16.8552 -1.6029 -14064.6302 -2632.1097 -1044.9099 -440.1034 -112.7699 49.5328 -6.5641 124.3960 -40.0719 -2781.3869 -2627.2610 -596.0823 -41.3048 -77.7557 47.9611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Oxazosulfyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2160.0814505 RMSD=6.663e-10 Dipole=2.1358046,1.5903339,1.2688183 Quadrupole=-2.7168404,2.4982135,0.2186268,3.332987,10.8573308,-7.6973263 PG=C01 [X(C15H11F3N2O5S2)] 0 3.7629102896 -1.4864992135 -0.3264159269 0 -4.1647132194 -0.7421656926 -0.3532824884 0 -4.2082043296 0.5183397805 2.0067578466 0 -5.0440978165 1.6796959541 0.368570333 0 -6.1723233815 0.0190983581 1.2112326532 0 1.0846256213 1.6930145278 -1.0749320842 0 2.7607060557 -1.443321606 -1.3971572485 0 5.077085212 -2.0991795389 -0.5642952568 0 -4.9762394325 -0.6341559124 -1.5602504957 0 -3.9834536656 -1.9956791244 0.3702353053 0 0.9407828886 0.1539585064 0.5618827789 0 3.4346627929 2.5365841461 0.3745893137 0 4.0997338275 0.2381994624 0.1739569948 0 3.1308045907 1.2524571804 0.1616398895 0 -0.3047026608 0.2841324993 -0.0451812748 0 3.038354417 -2.268076423 1.1482066786 0 -2.573191318 0.0237475631 -0.628925187 0 -0.2013227318 1.2420298936 -1.0646245925 0 1.6989055226 0.9796465637 -0.0775149071 0 -1.5162175241 -0.3535628792 0.1965668598 0 -2.4637743633 0.9803499694 -1.6536738544 0 -1.2498506705 1.6164195587 -1.8899938636 0 5.4210021061 0.5758354167 0.4529063527 0 2.6117811299 -3.6961995783 0.8183789507 0 -4.9555079281 0.4558998236 0.8998666582 0 5.7292795957 1.9076603819 0.7046216126 0 4.7041809008 2.8494489623 0.6402341284 0 3.8244396831 -2.2275939368 1.9050088885 0 2.2003461866 -1.6329604495 1.4347107307 0 -1.6347365804 -1.1052196183 0.9654921027 0 -3.3298431384 1.2035751916 -2.2630195322 0 -1.1295024206 2.3509102694 -2.6747647315 0 6.1824498113 -0.1944648171 0.4354855539 0 3.4605777666 -4.2988037588 0.4906680715 0 1.8522286003 -3.7025492435 0.0350887919 0 2.1875929965 -4.1550468769 1.7141921245 0 6.7446766095 2.2137292685 0.9239699617 0 4.9075599163 3.9026928717 0.8063105393 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7629,-1.4865,-.3264;-4.1647,-.7422,-.3533;-4.2082,.5183,2.0068;-5.0441,1.6797,.3686;-6.1723,.0191,1.2112;1.0846,1.693,-1.0749;2.7607,-1.4433,-1.3972;5.0771,-2.0992,-.5643;-4.9762,-.6342,-1.5602;-3.9835,-1.9957,.3702;.9408,.154,.5619;3.4347,2.5366,.3746;4.0997,.2382,.174;3.1308,1.2525,.1616;-.3047,.2841,-.0452;3.0384,-2.2681,1.1482;-2.5732,.0237,-.6289;-.2013,1.242,-1.0646;1.6989,.9796,-.0775;-1.5162,-.3536,.1966;-2.4638,.9804,-1.6537;-1.2499,1.6164,-1.89;5.421,.5758,.4529;2.6118,-3.6962,.8184;-4.9555,.4559,.8999;5.7293,1.9077,.7046;4.7042,2.8494,.6402;3.8244,-2.2276,1.905;2.2003,-1.633,1.4347;-1.6347,-1.1052,.9655;-3.3298,1.2036,-2.263;-1.1295,2.3509,-2.6748;6.1825,-.1945,.4355;3.4606,-4.2988,.4907;1.8522,-3.7025,.0351;2.1876,-4.155,1.7142;6.7447,2.2137,.924;4.9076,3.9027,.8063; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxazosulfyl CONF5 gas Redundant internal coordinates found in file. (old form). 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 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 676 A 676 1088 703 107 107 2922.3194820799 38 38 38 1.00e+00 60 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 Grimme-D3 -0.0451502241 0.000000 7.962535 0.000000 8.544106 2.675922 0.000000 9.384625 2.675781 2.175115 0.000000 10.165631 2.656639 2.177123 2.177282 0.000000 4.224073 5.831504 6.236243 6.296438 7.790498 0.000000 1.467230 7.038659 8.000029 8.589878 9.420265 3.570669 0.000000 1.469360 9.343278 9.983903 10.843822 11.583989 5.530029 2.547434 0.000000 8.866881 1.458428 3.826444 3.013115 3.088442 6.510403 7.780853 10.208210 0.000000 7.794276 1.458639 3.008157 3.825356 3.091562 6.432760 6.993745 9.109195 2.562449 0.000000 3.382984 5.263711 5.360271 6.179324 7.143957 2.251343 3.114685 4.842923 6.335276 5.376409 0.000000 4.096871 8.308460 8.071598 8.521953 9.966539 2.887109 4.408282 5.006931 9.194589 8.693094 3.454189 0.000000 1.827131 8.339076 8.512313 9.258804 10.326621 3.573106 2.662500 2.638858 9.281259 8.388484 3.183796 2.401072 0.000000 2.853005 7.580781 7.602923 8.188674 9.443040 2.431059 3.135928 3.943153 8.499905 7.823463 2.482557 1.336660 1.402745 0.000000 4.445189 4.005983 4.416178 4.957888 6.006479 2.230598 3.769439 5.908747 4.996193 4.347795 1.391656 4.385499 4.410124 3.575351 0.000000 1.819438 7.514457 7.811136 9.028775 9.490613 4.944658 2.690016 2.667885 8.616214 7.070023 3.257274 4.882654 2.890866 3.657324 4.371953 0.000000 6.520624 1.787608 3.140814 3.137282 4.042271 4.045368 5.585063 7.939630 2.659858 2.658053 3.712545 6.589059 6.724473 5.888148 2.356819 6.316653 0.000000 4.868775 4.489043 5.100217 5.069326 6.505992 1.362775 4.011895 6.267025 5.154178 5.181322 2.265796 4.119174 4.587030 3.550620 1.402683 5.264312 2.701815 0.000000 3.225514 6.117410 6.280999 6.793906 8.033665 1.371523 2.956290 4.596545 7.025697 6.429794 1.290481 2.375143 2.525264 1.477144 2.121139 3.720782 4.412325 2.157336 0.000000 5.424596 2.732741 3.359137 4.075496 4.779931 3.545359 4.692505 6.862779 3.890616 2.968832 2.535327 5.735491 5.647088 4.916842 1.390275 5.031412 1.393196 2.421873 3.491359 0.000000 6.827779 2.747958 4.081084 3.352108 4.783830 3.665239 5.764996 8.217957 2.987949 3.906710 4.145193 6.428629 6.853515 5.888015 2.780928 6.976835 1.406119 2.352476 4.451088 2.469935 0.000000 6.099234 4.052262 5.014211 4.416042 6.033223 2.473858 5.068478 7.456090 4.365752 5.062458 3.598523 5.283910 5.897240 4.850960 2.464067 6.535187 2.424485 1.385934 3.519336 2.881930 1.390699 0.000000 2.758593 9.709429 9.753942 10.523495 11.631432 4.731442 3.817971 2.882479 10.659245 9.750042 4.501358 2.792170 1.391963 2.405755 5.754726 3.774690 8.085932 5.861506 3.781324 7.003892 8.171353 7.146487 0.000000 2.741975 7.484650 8.104739 9.365632 9.545589 5.912737 3.163264 3.246534 8.521270 6.825667 4.204966 6.302514 4.255441 5.018954 5.009457 1.526528 6.543442 5.987100 4.847629 5.347920 7.330922 7.104323 5.125971 0.000000 9.015958 1.905545 1.337000 1.337087 1.329806 6.474063 8.271839 10.455866 2.690879 2.689914 5.913683 8.660261 9.086899 8.158917 4.748959 8.448879 2.863458 5.203797 6.746170 3.602579 3.606155 4.781425 10.386824 8.631943 0.000000 4.055856 10.297176 10.118268 10.781028 12.061156 4.978523 4.945602 4.253266 11.233816 10.473064 5.101524 2.402027 2.392514 2.734263 6.293408 4.987447 8.617337 6.224575 4.209140 7.607133 8.575989 7.451517 1.390019 6.413656 10.784731 0.000000 4.541019 9.619982 9.313005 9.821968 11.253234 4.168971 5.133803 5.106748 10.520845 9.951038 4.629792 1.334214 2.720550 2.292367 5.669176 5.405745 7.909204 5.436387 3.611510 7.010669 7.754684 6.585811 2.391285 6.874255 9.955203 1.393535 0.000000 2.352077 8.434035 8.489633 9.812162 10.269578 5.635406 3.556812 2.771836 9.591612 7.960685 3.973821 5.019114 3.025304 3.953634 5.211701 1.091933 7.240100 6.088003 4.328359 5.912139 7.905489 7.411269 3.537913 2.192740 9.235742 4.708468 5.305654 0.000000 2.358946 6.671163 6.784162 8.036935 8.537027 4.313380 2.892999 3.533980 7.840331 6.285225 2.354019 4.475768 2.949307 3.288175 3.484336 1.089823 5.458016 4.503361 3.060063 4.121008 6.174264 5.789300 4.026828 2.192282 7.473663 5.051970 5.195419 1.792331 0.000000 5.563182 2.876066 3.216040 4.442501 4.681258 4.403223 5.001634 6.955340 4.215082 2.581418 2.895122 6.269825 5.942681 5.377286 2.172729 4.819066 2.167356 3.418425 4.067886 1.081795 3.449193 3.963491 7.271323 4.976719 3.670003 7.960794 7.478440 5.651993 3.899556 0.000000 7.829054 2.851317 4.412716 3.176574 4.642532 4.597677 6.697057 9.190772 2.565494 4.194814 5.226855 7.381899 7.878415 6.900821 3.862079 8.015159 2.152854 3.350413 5.487703 3.429793 1.082223 2.153127 9.184095 8.294921 3.633958 9.558783 8.699616 8.962653 7.232022 4.315925 0.000000 6.646515 4.916188 5.895199 5.003646 6.779997 2.809743 5.582311 7.923327 4.995012 6.025770 4.425897 5.492234 6.318518 5.234693 3.444789 7.302135 3.418389 2.164182 4.077495 3.963366 2.168258 1.081585 7.472772 7.922550 5.568426 7.658956 6.728270 8.153439 6.621700 5.044954 2.515435 0.000000 2.846756 10.391627 10.532933 11.382106 12.380946 5.641963 4.077567 2.418539 11.344278 10.324448 5.254755 3.874619 2.143199 3.388379 6.522518 3.833167 8.822802 6.713151 4.663033 7.704017 8.972289 7.995389 1.083268 5.015818 11.166590 2.167194 3.390076 3.442866 4.350272 7.887888 9.985998 8.343694 0.000000 2.944162 8.456181 9.182245 10.396484 10.580939 6.633109 3.493921 2.926498 9.424213 7.793105 5.116789 6.836423 4.592736 5.570773 5.955483 2.175887 7.506285 6.821238 5.593600 6.357666 8.219831 7.927519 5.254217 1.091321 9.674975 6.611579 7.257164 2.534298 3.096146 6.032136 9.163448 8.677989 4.925163 0.000000 2.948265 6.717015 7.644098 8.754376 8.923419 5.561787 2.825026 3.650994 7.654288 6.089410 3.997611 6.445630 4.538729 5.118873 4.533478 2.168787 5.823276 5.465831 4.686059 4.752706 6.588577 6.451377 5.587065 1.091102 8.024077 6.852317 7.171368 3.092202 2.522563 4.446425 7.497014 7.271753 5.587288 1.774784 0.000000 3.710371 7.501600 7.926687 9.388944 9.357599 6.572334 4.166822 4.215123 8.627812 6.674647 4.631401 6.937409 5.032814 5.704487 5.386395 2.145878 6.754079 6.523586 5.460230 5.520206 7.703898 7.623385 5.867455 1.092226 8.540951 7.093602 7.519944 2.535893 2.537556 4.946939 8.658819 8.520184 5.768898 1.771487 1.771048 0.000000 4.913867 11.374686 11.136084 11.813927 13.105259 6.025191 5.885038 4.857672 12.315099 11.537700 6.169193 3.370793 3.385404 3.816446 7.372676 5.820111 9.696915 7.290104 5.290155 8.681156 9.641631 8.496331 2.157941 7.212436 11.831520 1.082970 2.155984 5.405143 5.975685 9.012864 10.614766 8.658661 2.520737 7.306582 7.728422 7.871008 0.000000 5.624650 10.257948 9.797555 10.206313 11.747769 4.799644 6.167992 6.158715 11.129829 10.678533 5.463339 2.054766 3.805386 3.255182 6.402085 6.456719 8.547968 6.056419 4.429538 7.729969 8.302300 7.100057 3.384745 7.938130 10.448409 2.160027 1.085480 6.321448 6.194138 8.240520 9.195696 7.139470 4.306920 8.334143 8.232226 8.552756 2.498287 0.000000 C15H11F3N2O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7216,1.3939,.3932;-4.2161,.7658,.3826;-4.2777,-.357,-2.0456;-5.1309,-1.5977,-.476;-6.2344,.1248,-1.2216;.9967,-1.7836,.9604;2.7187,1.3043,1.4603;5.0446,1.9726,.6648;-5.0294,.6009,1.582;-4.0163,2.0558,-.2682;.8758,-.1515,-.5856;3.3344,-2.5773,-.5365;4.0331,-.3042,-.2052;3.0494,-1.3031,-.2503;-.3715,-.2978,.0138;3.0089,2.269,-1.0339;-2.6361,-.038,.613;-.2825,-1.3139,.9767;1.6216,-1.0234,.005;-1.5735,.3704,-.1903;-2.5409,-1.0531,1.5813;-1.3365,-1.7194,1.78;5.3493,-.6447,-.5039;2.6033,3.6821,-.6227;-5.0242,-.3469,-.9365;5.638,-1.9643,-.8315;4.5992,-2.8931,-.8204;3.7944,2.2603,-1.7923;2.1617,1.6637,-1.3557;-1.6808,1.1664,-.9149;-3.4103,-1.298,2.1774;-1.2271,-2.4993,2.5215;6.122,.1121,-.443;3.4608,4.2524,-.2616;1.8438,3.6548,.1602;2.1861,4.1976,-1.4905;6.6489,-2.2722,-1.0687;4.7871,-3.938,-1.0466; 0.3628984 0.0773759 0.0705762 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. One-electron integral symmetry used in STVInt NBasis= 676 RedAO= T EigKep= 1.25D-06 NBF= 676 NBsUse= 673 1.00D-06 EigRej= 5.62D-07 NBFU= 673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 689 689 689 689 689 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.08145052102 -2160.08145052094 0.000000000076 -2160.08145052 2 2.154215263236e+03 -1.093408050996e+04 3.697509464352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548745826 LenY= 7548250914 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. 1 Singlet-A 4.4113 281.06 0.0099 0.000 103 108 -0.13474 104 108 -0.10409 105 108 0.56348 106 108 0.32837 107 108 0.13707 -2159.91933688 2 Singlet-A 4.4553 278.28 0.3555 0.000 106 108 -0.13934 107 108 0.67416 3 Singlet-A 4.7209 262.63 0.0039 0.000 103 109 -0.11365 104 109 -0.10962 105 109 0.50944 106 108 -0.14728 106 109 0.27245 107 109 0.28545 4 Singlet-A 4.7401 261.56 0.0072 0.000 105 108 -0.26939 105 109 0.24150 106 108 0.41398 106 109 0.15944 107 109 -0.19669 107 110 -0.32325 5 Singlet-A 4.8019 258.20 0.0082 0.000 105 108 -0.13111 105 109 -0.14746 106 108 0.18772 106 109 -0.11640 107 109 0.58630 107 110 -0.18724 6 Singlet-A 5.0910 243.54 0.0045 0.000 102 108 -0.13322 103 108 0.37221 104 108 0.46719 105 108 0.21087 107 110 -0.17117 7 Singlet-A 5.1669 239.96 0.0979 0.000 104 108 0.19431 105 108 -0.12616 105 111 -0.10835 106 108 0.34475 106 111 0.21862 107 110 0.46195 107 111 -0.12248 8 Singlet-A 5.2797 234.83 0.0277 0.000 100 108 0.16050 102 108 0.43121 103 108 -0.33359 104 108 0.33189 107 111 0.11798 9 Singlet-A 5.3340 232.44 0.0074 0.000 99 108 0.14319 100 108 0.10519 102 108 -0.22461 103 108 -0.10715 104 109 0.14010 105 109 -0.29843 106 109 0.51437 10 Singlet-A 5.3693 230.91 0.0091 0.000 100 108 -0.32371 101 108 0.16815 102 108 0.38507 103 108 0.18897 104 109 -0.18707 105 109 -0.18060 106 109 0.22807 107 111 -0.18942 PT15569.500S 2024-08-23T10:22:46.000 -89.08296 -89.06530 -24.75291 -24.75289 -24.75224 -19.23665 -19.15058 -19.15055 -19.13078 -19.13067 -14.36019 -14.35485 -10.46869 -10.31430 -10.27982 -10.27912 -10.25455 -10.25252 -10.24946 -10.24712 -10.23980 -10.23241 -10.22969 -10.22908 -10.22652 -10.22572 -10.18993 -8.14746 -8.12982 -6.10973 -6.10945 -6.10856 -6.09225 -6.09195 -6.09053 -1.36205 -1.27444 -1.27346 -1.17572 -1.14528 -1.12560 -1.04396 -1.02172 -1.00146 -0.97505 -0.91165 -0.86252 -0.84318 -0.82028 -0.81446 -0.79467 -0.77139 -0.73296 -0.71482 -0.69855 -0.67505 -0.66411 -0.66082 -0.64041 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0.19243 0.19475 0.19497 0.19873 0.20332 0.20354 0.20630 0.20763 0.21264 0.21494 0.21752 0.22075 0.22348 0.22703 0.22805 0.23293 0.23717 0.24022 0.24437 0.24469 0.25012 0.25637 0.25734 0.26021 0.26351 0.26440 0.27066 0.27274 0.27952 0.28283 0.28653 0.28830 0.29054 0.29221 0.29750 0.29907 0.30047 0.30231 0.30640 0.30839 0.31234 0.31432 0.31665 0.32140 0.32352 0.32877 0.33225 0.33349 0.34140 0.34297 0.34713 0.35280 0.35617 0.35813 0.35831 0.36453 0.36917 0.37062 0.37822 0.37868 0.38463 0.38656 0.38939 0.39189 0.39247 0.39689 0.40427 0.40893 0.41174 0.41483 0.41760 0.42133 0.42711 0.43559 0.44063 0.44501 0.44769 0.45824 0.45864 0.46495 0.47226 0.47474 0.48366 0.48727 0.48980 0.49443 0.49890 0.50705 0.51964 0.52645 0.52823 0.53436 0.53931 0.54840 0.54984 0.55111 0.55693 0.56233 0.57793 0.58130 0.58725 0.59422 0.60075 0.60168 0.61044 0.61848 0.62080 0.63201 0.63924 0.64735 0.64967 0.65402 0.65723 0.66991 0.67414 0.67705 0.68330 0.69133 0.69677 0.69914 0.70640 0.71093 0.72021 0.72702 0.73053 0.73654 0.73833 0.75342 0.75572 0.76615 0.77187 0.77804 0.78189 0.78531 0.79265 0.80362 0.81165 0.82036 0.82454 0.82729 0.83897 0.84657 0.85246 0.85774 0.86778 0.87280 0.87983 0.88236 0.89873 0.90033 0.91214 0.91434 0.92474 0.93060 0.93803 0.94343 0.95242 0.95829 0.96420 0.97649 0.98433 0.99307 0.99539 1.00098 1.00417 1.01595 1.01742 1.02183 1.02761 1.03185 1.03683 1.03928 1.04907 1.05856 1.07460 1.08262 1.08685 1.09124 1.10788 1.11440 1.12619 1.13333 1.14111 1.14923 1.15395 1.15651 1.16218 1.18081 1.18521 1.19340 1.19475 1.20075 1.20710 1.21642 1.22734 1.23247 1.23654 1.24446 1.25194 1.25623 1.26253 1.26996 1.27963 1.28346 1.30019 1.30427 1.33264 1.34129 1.38124 1.38647 1.38837 1.40285 1.40887 1.41388 1.41923 1.42814 1.44151 1.44449 1.44928 1.45410 1.46031 1.46879 1.48034 1.48475 1.49780 1.50258 1.51332 1.52418 1.52944 1.53570 1.54372 1.54755 1.56334 1.56679 1.57465 1.58753 1.59183 1.59814 1.61495 1.61906 1.62216 1.63472 1.64630 1.64811 1.65579 1.66457 1.67259 1.67751 1.68647 1.69645 1.71041 1.71271 1.72711 1.73805 1.74391 1.75565 1.76311 1.77949 1.79094 1.79630 1.80315 1.81516 1.82314 1.82840 1.83829 1.85614 1.86616 1.87028 1.87237 1.88337 1.89465 1.90387 1.90648 1.91351 1.92307 1.93717 1.95028 1.95352 1.95512 1.96822 1.98138 1.99059 1.99219 1.99654 2.01224 2.01826 2.02727 2.03298 2.05304 2.07191 2.08718 2.09545 2.10165 2.11883 2.13023 2.13177 2.14245 2.16570 2.17205 2.18077 2.20163 2.22238 2.24787 2.28735 2.30585 2.32363 2.34098 2.35168 2.37197 2.38134 2.39978 2.42665 2.44082 2.46752 2.47284 2.50129 2.51195 2.53418 2.55309 2.55674 2.59419 2.60122 2.61064 2.61687 2.61919 2.64803 2.65037 2.66414 2.66832 2.68164 2.69161 2.69446 2.70736 2.71918 2.72289 2.72993 2.73622 2.74401 2.75077 2.76095 2.76608 2.77925 2.78722 2.79735 2.80841 2.81517 2.82473 2.82754 2.83123 2.83929 2.84184 2.84941 2.85445 2.86944 2.88088 2.88836 2.89079 2.89748 2.90820 2.91976 2.92420 2.92661 2.93491 2.94360 2.95496 2.95953 2.98961 2.99835 3.00793 3.01042 3.01618 3.02694 3.03172 3.06480 3.07781 3.09668 3.10626 3.14081 3.15487 3.17422 3.18352 3.20669 3.22837 3.24361 3.27615 3.29706 3.32222 3.37856 3.39128 3.42697 3.46080 3.48115 3.48999 3.50472 3.52013 3.56994 3.59303 3.60324 3.60672 3.66385 3.67483 3.71117 3.71613 3.72841 3.73750 3.73999 3.74299 3.74823 3.75605 3.78484 3.78972 3.80038 3.85064 3.85640 3.86893 3.90150 3.91551 3.98158 3.99967 4.01182 4.05672 4.07938 4.14556 4.16524 4.16607 4.17259 4.18070 4.20857 4.34168 4.41337 4.43610 4.55981 4.79534 4.89894 4.90056 4.98538 5.01306 5.03822 5.04160 5.04789 5.08078 5.08673 5.09272 5.11733 5.14795 5.15609 5.17639 5.19624 5.29220 5.32297 5.47390 5.83414 6.26156 6.29634 6.33108 6.33283 6.34699 6.36996 6.38585 6.72954 6.73781 8.15701 8.20353 17.36177 17.37482 17.40680 17.44444 17.56114 17.57148 23.45050 23.57192 23.63882 23.84166 23.85925 23.87707 23.89850 23.93305 23.95269 23.96228 24.00521 24.01261 24.06526 24.09547 24.14266 35.63521 35.64882 49.85900 49.88702 49.89770 49.91158 49.93601 66.71741 66.72156 66.77154 189.27458 189.32894 1-A. 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.681290 0.763732 -0.037845 -0.042054 -0.062479 0.064929 -0.090853 -0.037713 -0.071957 -0.091049 0.190880 0.110007 1.111513 -1.736282 -0.241920 -0.525291 -0.200912 0.968576 -0.747795 -0.635119 0.013135 -0.878615 -0.057134 -0.476096 0.068427 -0.154327 0.137034 0.208943 0.266249 0.171576 0.179726 0.147722 0.189209 0.179081 0.178192 0.162483 0.149621 0.145116 -0.00000 5.3692 -3.9305 -3.4544 7.4974 -173.8260 -165.4095 -170.9054 -3.5252 -14.9810 -9.8890 -3.7791 4.6375 -0.8584 -3.5252 -14.9810 -9.8890 145.3418 2.3679 -14.1232 8.1479 -151.5174 -113.1926 -35.2877 -12.1028 -16.8552 -1.6029 -14064.6302 -2632.1097 -1044.9099 -440.1034 -112.7699 49.5328 -6.5641 124.3960 -40.0719 -2781.3869 -2627.2610 -596.0823 -41.3048 -77.7557 47.9611 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Oxazosulfyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2160.0814505 RMSD=6.834e-10 PG=C01 [X(C15H11F3N2O5S2)] 0 3.7629102896 -1.4864992135 -0.3264159269 0 -4.1647132194 -0.7421656926 -0.3532824884 0 -4.2082043296 0.5183397805 2.0067578466 0 -5.0440978165 1.6796959541 0.368570333 0 -6.1723233815 0.0190983581 1.2112326532 0 1.0846256213 1.6930145278 -1.0749320842 0 2.7607060557 -1.443321606 -1.3971572485 0 5.077085212 -2.0991795389 -0.5642952568 0 -4.9762394325 -0.6341559124 -1.5602504957 0 -3.9834536656 -1.9956791244 0.3702353053 0 0.9407828886 0.1539585064 0.5618827789 0 3.4346627929 2.5365841461 0.3745893137 0 4.0997338275 0.2381994624 0.1739569948 0 3.1308045907 1.2524571804 0.1616398895 0 -0.3047026608 0.2841324993 -0.0451812748 0 3.038354417 -2.268076423 1.1482066786 0 -2.573191318 0.0237475631 -0.628925187 0 -0.2013227318 1.2420298936 -1.0646245925 0 1.6989055226 0.9796465637 -0.0775149071 0 -1.5162175241 -0.3535628792 0.1965668598 0 -2.4637743633 0.9803499694 -1.6536738544 0 -1.2498506705 1.6164195587 -1.8899938636 0 5.4210021061 0.5758354167 0.4529063527 0 2.6117811299 -3.6961995783 0.8183789507 0 -4.9555079281 0.4558998236 0.8998666582 0 5.7292795957 1.9076603819 0.7046216126 0 4.7041809008 2.8494489623 0.6402341284 0 3.8244396831 -2.2275939368 1.9050088885 0 2.2003461866 -1.6329604495 1.4347107307 0 -1.6347365804 -1.1052196183 0.9654921027 0 -3.3298431384 1.2035751916 -2.2630195322 0 -1.1295024206 2.3509102694 -2.6747647315 0 6.1824498113 -0.1944648171 0.4354855539 0 3.4605777666 -4.2988037588 0.4906680715 0 1.8522286003 -3.7025492435 0.0350887919 0 2.1875929965 -4.1550468769 1.7141921245 0 6.7446766095 2.2137292685 0.9239699617 0 4.9075599163 3.9026928717 0.8063105393 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H11F3N2O5S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 409.2961095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;5;11;12;6;7;8;9;10;1;2;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0F0F0F0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7629,-1.4865,-.3264;-4.1647,-.7422,-.3533;-4.2082,.5183,2.0068;-5.0441,1.6797,.3686;-6.1723,.0191,1.2112;1.0846,1.693,-1.0749;2.7607,-1.4433,-1.3972;5.0771,-2.0992,-.5643;-4.9762,-.6342,-1.5602;-3.9835,-1.9957,.3702;.9408,.154,.5619;3.4347,2.5366,.3746;4.0997,.2382,.174;3.1308,1.2525,.1616;-.3047,.2841,-.0452;3.0384,-2.2681,1.1482;-2.5732,.0237,-.6289;-.2013,1.242,-1.0646;1.6989,.9796,-.0775;-1.5162,-.3536,.1966;-2.4638,.9804,-1.6537;-1.2499,1.6164,-1.89;5.421,.5758,.4529;2.6118,-3.6962,.8184;-4.9555,.4559,.8999;5.7293,1.9077,.7046;4.7042,2.8494,.6402;3.8244,-2.2276,1.905;2.2003,-1.633,1.4347;-1.6347,-1.1052,.9655;-3.3298,1.2036,-2.263;-1.1295,2.3509,-2.6748;6.1825,-.1945,.4355;3.4606,-4.2988,.4907;1.8522,-3.7025,.0351;2.1876,-4.155,1.7142;6.7447,2.2137,.924;4.9076,3.9027,.8063; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxazosulfyl CONF5 gas Redundant internal coordinates found in file. (old form). 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 32 32 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1330 A 1168 A 1168 1715 1330 107 107 2922.3194820799 38 38 38 1.00e+00 60 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 Grimme-D3 -0.0451502241 0.000000 7.962535 0.000000 8.544106 2.675922 0.000000 9.384625 2.675781 2.175115 0.000000 10.165631 2.656639 2.177123 2.177282 0.000000 4.224073 5.831504 6.236243 6.296438 7.790498 0.000000 1.467230 7.038659 8.000029 8.589878 9.420265 3.570669 0.000000 1.469360 9.343278 9.983903 10.843822 11.583989 5.530029 2.547434 0.000000 8.866881 1.458428 3.826444 3.013115 3.088442 6.510403 7.780853 10.208210 0.000000 7.794276 1.458639 3.008157 3.825356 3.091562 6.432760 6.993745 9.109195 2.562449 0.000000 3.382984 5.263711 5.360271 6.179324 7.143957 2.251343 3.114685 4.842923 6.335276 5.376409 0.000000 4.096871 8.308460 8.071598 8.521953 9.966539 2.887109 4.408282 5.006931 9.194589 8.693094 3.454189 0.000000 1.827131 8.339076 8.512313 9.258804 10.326621 3.573106 2.662500 2.638858 9.281259 8.388484 3.183796 2.401072 0.000000 2.853005 7.580781 7.602923 8.188674 9.443040 2.431059 3.135928 3.943153 8.499905 7.823463 2.482557 1.336660 1.402745 0.000000 4.445189 4.005983 4.416178 4.957888 6.006479 2.230598 3.769439 5.908747 4.996193 4.347795 1.391656 4.385499 4.410124 3.575351 0.000000 1.819438 7.514457 7.811136 9.028775 9.490613 4.944658 2.690016 2.667885 8.616214 7.070023 3.257274 4.882654 2.890866 3.657324 4.371953 0.000000 6.520624 1.787608 3.140814 3.137282 4.042271 4.045368 5.585063 7.939630 2.659858 2.658053 3.712545 6.589059 6.724473 5.888148 2.356819 6.316653 0.000000 4.868775 4.489043 5.100217 5.069326 6.505992 1.362775 4.011895 6.267025 5.154178 5.181322 2.265796 4.119174 4.587030 3.550620 1.402683 5.264312 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6.456719 8.547968 6.056419 4.429538 7.729969 8.302300 7.100057 3.384745 7.938130 10.448409 2.160027 1.085480 6.321448 6.194138 8.240520 9.195696 7.139470 4.306920 8.334143 8.232226 8.552756 2.498287 0.000000 C15H11F3N2O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.2961095999998 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0.3628984 0.0773759 0.0705762 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. One-electron integral symmetry used in STVInt NBasis= 1168 RedAO= T EigKep= 1.32D-06 NBF= 1168 NBsUse= 1162 1.00D-06 EigRej= 9.69D-07 NBFU= 1162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1273 1273 1273 1273 1273 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2160.08470876068 -2160.17762616998 -0.092917409300 -2160.26131607304 -0.083689903061 -2160.27301668327 -0.011700610235 -2160.27362785721 -0.000611173934 -2160.27366552546 -0.000037668256 -2160.27367359948 -0.000008074024 -2160.27367441233 -0.000000812845 -2160.27367452087 -0.000000108540 -2160.27367453483 -0.000000013963 -2160.27367453509 -0.000000000261 -2160.27367453519 -0.000000000093 -2160.27367453535 -0.000000000167 -2160.27367454 13 2.153442502436e+03 -1.093495943382e+04 3.698968924988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546187082 LenY= 7544416852 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. 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1.36696 1.37265 1.37630 1.38051 1.39040 1.39187 1.39707 1.40585 1.40956 1.41146 1.41591 1.41826 1.42405 1.43284 1.43477 1.43965 1.44275 1.44637 1.45139 1.45480 1.46156 1.46721 1.46894 1.47584 1.47860 1.48487 1.48963 1.49429 1.49561 1.50165 1.50515 1.51086 1.51631 1.51978 1.52444 1.52927 1.53135 1.53894 1.55025 1.55349 1.55969 1.56599 1.57551 1.57612 1.58322 1.59099 1.60039 1.60321 1.60806 1.61708 1.62074 1.63351 1.63576 1.64451 1.65443 1.66194 1.66605 1.67366 1.67676 1.68783 1.69176 1.70601 1.71412 1.72317 1.72611 1.73666 1.73907 1.74485 1.75142 1.75267 1.76561 1.76997 1.78409 1.79203 1.79917 1.80063 1.80782 1.82590 1.83517 1.84196 1.84667 1.85401 1.86597 1.88048 1.88127 1.89267 1.90087 1.90556 1.91051 1.91985 1.92998 1.93519 1.94622 1.95934 1.96638 1.97001 1.97536 1.98376 1.98995 2.00456 2.00778 2.01978 2.02202 2.03296 2.04232 2.04889 2.05291 2.06063 2.06404 2.07115 2.08002 2.08525 2.09678 2.10531 2.10882 2.12419 2.13074 2.13549 2.14591 2.15475 2.15549 2.16765 2.17371 2.18125 2.18753 2.19465 2.20192 2.22079 2.22545 2.23224 2.23688 2.25490 2.26316 2.26829 2.27731 2.28419 2.29429 2.30822 2.31439 2.32061 2.34198 2.35003 2.35316 2.35664 2.37036 2.38800 2.39370 2.40049 2.41500 2.42157 2.43973 2.44746 2.45094 2.46083 2.47755 2.49152 2.49732 2.50555 2.51189 2.51734 2.53169 2.54136 2.55533 2.58003 2.58640 2.58759 2.59702 2.61747 2.63182 2.63536 2.64200 2.65233 2.66882 2.67804 2.69430 2.70556 2.71570 2.72981 2.74998 2.75548 2.76025 2.76979 2.77508 2.78446 2.79376 2.80452 2.81603 2.83451 2.83959 2.84600 2.84765 2.85154 2.86343 2.87916 2.88417 2.89138 2.89660 2.90068 2.91297 2.91705 2.92536 2.92917 2.94035 2.94214 2.94356 2.94971 2.96310 2.97737 2.98113 3.00141 3.01335 3.01965 3.03334 3.04903 3.06214 3.07484 3.09157 3.10209 3.10697 3.11636 3.12354 3.12759 3.13455 3.15089 3.16030 3.17460 3.17807 3.18356 3.19832 3.20158 3.20761 3.21565 3.22049 3.23076 3.23564 3.24138 3.25211 3.25555 3.25822 3.26414 3.27579 3.28268 3.28584 3.29134 3.29798 3.30237 3.30863 3.31319 3.32171 3.33752 3.34231 3.35763 3.36081 3.36708 3.37560 3.37992 3.39025 3.39555 3.40209 3.41582 3.43803 3.44291 3.44477 3.45823 3.46033 3.47164 3.47548 3.48904 3.49360 3.51083 3.51395 3.52216 3.52880 3.53253 3.53831 3.54602 3.55413 3.55452 3.56183 3.57937 3.57983 3.58727 3.59245 3.60144 3.60715 3.61369 3.62291 3.62636 3.63124 3.63587 3.64323 3.65131 3.65221 3.66017 3.67125 3.67244 3.67976 3.68820 3.69728 3.70688 3.71922 3.72824 3.74878 3.75229 3.75852 3.76029 3.76681 3.77272 3.79035 3.79456 3.80578 3.82104 3.82329 3.83338 3.84578 3.85418 3.85649 3.87496 3.88252 3.90528 3.91701 3.91953 3.92447 3.96002 3.97798 3.98659 4.03203 4.05777 4.06157 4.07391 4.08932 4.09834 4.12592 4.13243 4.14773 4.15193 4.17642 4.18655 4.20709 4.21535 4.22403 4.24625 4.25316 4.25705 4.27997 4.28538 4.28997 4.29802 4.30288 4.31757 4.32051 4.32495 4.32926 4.33710 4.34153 4.36145 4.36819 4.37877 4.39579 4.39902 4.41234 4.41696 4.42886 4.44698 4.46395 4.47564 4.48786 4.50599 4.51479 4.51693 4.52592 4.54217 4.55303 4.56341 4.58303 4.59061 4.59777 4.60733 4.62986 4.63190 4.64531 4.64902 4.65143 4.65899 4.66894 4.67313 4.68009 4.68167 4.69042 4.69932 4.70557 4.71330 4.71676 4.72694 4.73462 4.75121 4.76791 4.77756 4.79273 4.84641 4.85322 4.86763 4.90850 4.92058 4.93697 4.95400 4.96130 4.96757 4.98509 4.99704 5.01171 5.03652 5.03979 5.04160 5.04659 5.05372 5.05632 5.06511 5.07068 5.08932 5.09084 5.10060 5.10264 5.12649 5.13186 5.13840 5.14056 5.15929 5.16233 5.17470 5.17508 5.19750 5.22025 5.22499 5.23106 5.23756 5.25772 5.28033 5.28717 5.29943 5.30223 5.31123 5.33050 5.33633 5.34642 5.36148 5.37841 5.38404 5.41879 5.43782 5.45875 5.47378 5.48330 5.52117 5.52310 5.56245 5.62266 5.63441 5.64193 5.65626 5.67585 5.68556 5.69029 5.71690 5.74154 5.76241 5.77251 5.77774 5.78203 5.80344 5.84725 5.85704 5.87243 5.89197 5.90859 5.91705 5.92025 5.92503 5.94421 5.96437 5.96713 6.01023 6.07967 6.08858 6.19373 6.30013 6.35753 6.39054 6.39908 6.43647 6.45362 6.46303 6.49932 6.50486 6.51796 6.55531 6.56710 6.56743 6.57893 6.58588 6.59565 6.59798 6.63607 6.65473 6.65798 6.67183 6.68820 6.69596 6.70960 6.78817 6.79473 6.80075 6.80387 6.80994 6.81321 6.83371 6.91952 6.93770 7.01945 7.04824 7.07988 7.08876 7.12181 7.13117 7.15353 7.16176 7.17802 7.18356 7.20449 7.22752 7.24122 7.25180 7.27686 7.28341 7.28935 7.29612 7.30296 7.33114 7.33286 7.33684 7.34725 7.36870 7.38878 7.40744 7.41756 7.42457 7.43639 7.44823 7.45924 7.46180 7.47577 7.49137 7.52004 7.53724 7.54790 7.57336 7.59029 7.61349 7.63164 7.64523 7.66455 7.69490 7.70706 7.71276 7.74124 7.76439 7.79748 7.81829 7.82041 7.83588 7.84628 7.89652 7.91585 7.91954 7.94027 7.94645 7.94951 7.96131 7.98890 8.03556 8.05864 8.07730 8.12363 8.17566 8.18016 8.19128 8.22371 8.23218 8.26041 8.28528 8.31909 8.42250 8.42530 8.49834 8.57220 8.62622 8.77001 8.97140 8.99510 9.14414 9.15781 9.30738 10.36176 10.48324 10.48747 10.64415 10.66911 10.68911 11.09898 11.13294 11.46660 11.53209 14.32520 14.34597 14.35330 14.35489 14.37406 14.37963 14.39787 14.40498 14.43508 14.43567 14.46465 14.47042 14.47441 14.48314 14.49550 14.50749 14.51209 14.52676 14.56929 14.62680 14.67682 14.77582 14.78721 14.91065 15.27635 17.84045 17.88595 17.95920 17.99503 18.21749 18.25066 19.26526 19.26589 19.28139 19.30644 19.31916 19.32377 19.32407 19.33596 19.37774 19.40900 19.41120 19.45149 19.57451 19.82687 19.83559 24.10316 24.16478 24.20827 24.35666 24.42201 24.85029 24.87398 24.98804 25.07040 25.17636 25.34552 25.35410 25.40916 25.63775 25.75879 36.29257 36.36432 50.05912 50.10939 50.14878 50.20211 50.25297 66.94809 66.98430 66.98443 190.08351 190.14595 1-A. 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 S S F F F O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.576835 0.866358 -0.392568 -0.391671 -0.357343 -0.664120 -0.424557 -0.433910 -0.397508 -0.423144 -0.868957 -1.044818 0.192377 0.296357 0.342464 -0.399877 -0.736809 0.369035 0.463603 0.249084 -0.170354 0.183201 0.468038 -0.428828 1.174951 -0.191915 0.189229 0.185765 0.280952 0.179428 0.162946 0.162531 0.168068 0.175965 0.182348 0.158944 0.145884 0.152016 -0.00000 5.3196 -3.7754 -3.2336 7.2807 -171.9790 -164.0157 -169.3402 -3.3593 -14.4039 -9.5481 -3.5340 4.4292 -0.8952 -3.3593 -14.4039 -9.5481 137.5050 4.1311 -12.9379 6.1716 -143.7701 -107.1210 -36.4130 -10.8120 -16.1012 -0.6233 -13913.8113 -2622.2034 -1036.5592 -414.0436 -105.2103 50.7057 -4.3547 125.5185 -36.3566 -2754.0443 -2599.2870 -594.3811 -39.1951 -70.4926 47.2796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HOYO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Oxazosulfyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2160.2736745 RMSD=4.350e-09 Dipole=2.1153399,1.5247214,1.1855635 Quadrupole=-2.5389238,2.3771425,0.1617812,3.1808469,10.4399403,-7.4321098 PG=C01 [X(C15H11F3N2O5S2)] 0 3.7629102896 -1.4864992135 -0.3264159269 0 -4.1647132194 -0.7421656926 -0.3532824884 0 -4.2082043296 0.5183397805 2.0067578466 0 -5.0440978165 1.6796959541 0.368570333 0 -6.1723233815 0.0190983581 1.2112326532 0 1.0846256213 1.6930145278 -1.0749320842 0 2.7607060557 -1.443321606 -1.3971572485 0 5.077085212 -2.0991795389 -0.5642952568 0 -4.9762394325 -0.6341559124 -1.5602504957 0 -3.9834536656 -1.9956791244 0.3702353053 0 0.9407828886 0.1539585064 0.5618827789 0 3.4346627929 2.5365841461 0.3745893137 0 4.0997338275 0.2381994624 0.1739569948 0 3.1308045907 1.2524571804 0.1616398895 0 -0.3047026608 0.2841324993 -0.0451812748 0 3.038354417 -2.268076423 1.1482066786 0 -2.573191318 0.0237475631 -0.628925187 0 -0.2013227318 1.2420298936 -1.0646245925 0 1.6989055226 0.9796465637 -0.0775149071 0 -1.5162175241 -0.3535628792 0.1965668598 0 -2.4637743633 0.9803499694 -1.6536738544 0 -1.2498506705 1.6164195587 -1.8899938636 0 5.4210021061 0.5758354167 0.4529063527 0 2.6117811299 -3.6961995783 0.8183789507 0 -4.9555079281 0.4558998236 0.8998666582 0 5.7292795957 1.9076603819 0.7046216126 0 4.7041809008 2.8494489623 0.6402341284 0 3.8244396831 -2.2275939368 1.9050088885 0 2.2003461866 -1.6329604495 1.4347107307 0 -1.6347365804 -1.1052196183 0.9654921027 0 -3.3298431384 1.2035751916 -2.2630195322 0 -1.1295024206 2.3509102694 -2.6747647315 0 6.1824498113 -0.1944648171 0.4354855539 0 3.4605777666 -4.2988037588 0.4906680715 0 1.8522286003 -3.7025492435 0.0350887919 0 2.1875929965 -4.1550468769 1.7141921245 0 6.7446766095 2.2137292685 0.9239699617 0 4.9075599163 3.9026928717 0.8063105393