Gaussian 16 GINC-GANDULLAS ALCAMI Optimization benazolin_ethyl CONF2 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 70 70 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C11H10ClNO3S)] C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.64059999999984 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1351,-1.7836,-1.3805;-2.7098,1.2253,.7827;1.6996,.7724,.8149;-1.1547,3.0861,-.2541;3.0444,1.1904,-.9345;-.5304,.8932,-.5681;-.9276,-.3879,-.215;.6859,1.2657,-1.2522;-2.1178,-.3886,.5249;-1.3343,1.9122,-.0948;-.3353,-1.6195,-.4841;-2.7119,-1.5487,.9813;1.9564,1.0625,-.4502;-.9254,-2.7897,-.0261;-2.1037,-2.7599,.6995;2.807,.5322,1.691;3.3123,-.89,1.5833;.7797,.7497,-2.205;.6109,2.3294,-1.4832;-3.631,-1.5065,1.5494;-.4467,-3.7332,-.2472;-2.5449,-3.6844,1.0441;3.6053,1.2488,1.4923;2.4142,.7288,2.6876;2.5138,-1.609,1.7643;3.7469,-1.0909,.6057;4.0871,-1.0543,2.3327; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484860/Gau-784878.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484860/" 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 benazolin_ethyl CONF2 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.73 1.7382 1.7703 1.3232 1.4323 1.1983 1.1978 1.3869 1.4444 1.3815 1.4015 1.3929 1.5161 1.0876 1.0911 1.3809 1.3883 1.3843 1.0813 1.3841 1.0809 1.0809 1.5132 1.091 1.0891 1.0897 1.0885 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 91.2694 118.1379 126.869 115.3053 117.517 112.2179 130.2257 117.5562 114.8711 111.4189 107.0899 109.1173 107.4753 106.4373 111.531 125.7647 122.7034 124.2322 109.6166 126.1469 123.0499 116.8939 120.0562 118.6018 120.43 120.9679 125.8909 111.8726 122.2132 121.1089 118.6896 120.2015 119.973 120.2723 119.7547 111.8564 110.13 104.5153 111.097 110.8149 108.1762 111.3172 111.7656 109.2662 108.66 107.8884 107.8057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 -0.6724 178.99 -178.8441 1.8685 -2.7059 179.0276 -82.8117 41.2498 157.2317 175.6746 -4.4676 2.2598 -177.8823 -68.0888 56.6342 172.6491 105.1979 -130.0791 -14.0642 -2.7008 178.0288 -176.763 3.9666 -0.7086 179.6169 179.4139 -0.2607 0.2958 -179.7357 -179.8526 0.1159 -9.8516 171.8083 -135.7742 45.8857 109.1955 -69.1446 -179.4117 0.3751 0.2152 -179.9981 -179.9636 -0.0048 0.066 -179.9752 -0.0229 179.9532 -179.8085 0.1676 -0.1151 179.9087 179.9266 -0.0496 -55.5055 66.2047 -174.5626 -179.0233 -57.3131 61.9195 60.6874 -177.6024 -58.3697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 467 A 450 A 723 467 1516.0529207872 27 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= 450 RedAO= T EigKep= 1.56D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 4.90D-07 NBFU= 448 Berny optimization. local minimum Step number 11 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00576 0.00668 0.01228 0.01308 0.01580 0.01969 0.02005 0.02114 0.02239 0.02270 0.02294 0.02303 0.02322 0.02583 0.03210 0.04950 0.05132 0.05176 0.05489 0.05722 0.05862 0.06046 0.06479 0.10499 0.11653 0.13828 0.14047 0.15732 0.15969 0.16000 0.16004 0.16004 0.16044 0.21079 0.22124 0.22526 0.23152 0.24052 0.24444 0.24938 0.24982 0.25016 0.25135 0.25917 0.26673 0.28366 0.29953 0.30844 0.31501 0.33561 0.34658 0.34716 0.34836 0.34894 0.34976 0.35014 0.35316 0.35841 0.35888 0.35905 0.36492 0.37635 0.39942 0.42297 0.44537 0.46280 0.46907 0.48060 0.48212 0.49425 0.59272 0.71427 1.04314 1.06159 -3.20536868e-08 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 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 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 3.32790 3.32435 3.39579 2.52950 2.75057 2.27982 2.27683 2.64715 2.75590 2.63378 2.66833 2.64834 2.87878 2.05332 2.06158 2.62279 2.63523 2.62882 2.04642 2.62883 2.04489 2.04638 2.86952 2.06155 2.05915 2.06401 2.06133 2.06644 1.58819 2.04551 2.22060 2.01401 2.03782 1.96100 2.27421 2.04796 2.01129 1.94245 1.86162 1.88987 1.86988 1.88345 1.94894 2.19394 2.14029 2.17317 1.91162 2.19839 2.15050 2.03310 2.09959 2.07214 2.09893 2.11211 2.19292 1.95825 2.13189 2.11184 2.06807 2.10327 2.09453 2.09898 2.08967 1.92951 1.89779 1.81417 1.95062 1.95434 1.91199 1.93118 1.93124 1.91356 1.89928 1.89452 1.89324 -0.01398 3.12233 -3.11192 0.03351 -0.05959 3.09910 -1.45260 0.69492 2.73055 3.01535 -0.13105 0.03715 -3.10925 -1.18159 0.97868 3.02888 1.79468 -2.32823 -0.27803 -0.04649 3.09900 -3.04253 0.10297 -0.00930 3.13738 3.13642 -0.00008 -0.00146 -3.14040 3.13512 -0.00381 -0.15943 2.99858 -2.34717 0.81083 1.90869 -1.21650 -3.13249 0.00590 0.00327 -3.14152 -3.13454 0.00246 0.00457 3.14157 -0.00257 3.14026 -3.14093 0.00189 -0.00128 3.13908 -3.13819 0.00218 -0.98371 1.12282 -3.07281 -3.10022 -0.99370 1.09386 1.03027 3.13679 -1.05883 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00006 -0.00012 -0.00013 -0.00012 -0.00039 -0.00048 -0.00007 -0.00016 0.00048 0.00049 0.00052 0.00015 0.00016 0.00019 0.00006 -0.00002 0.00035 0.00027 0.00005 0.00002 0.00013 0.00009 -0.00008 -0.00002 -0.00017 -0.00011 -0.00021 -0.00014 -0.00024 -0.00017 -0.00025 -0.00017 -0.00005 -0.00005 -0.00001 -0.00001 0.00012 0.00009 0.00006 0.00003 -0.00005 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00004 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 -0.00002 0.00004 -0.00007 0.00005 -0.00009 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00005 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00005 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00008 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00002 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00009 0.00022 0.00022 0.00023 0.00013 0.00017 -0.00011 -0.00007 -0.00007 -0.00001 -0.00003 0.00017 0.00023 0.00021 0.00009 0.00010 -0.00012 -0.00012 0.00007 0.00007 0.00004 0.00004 -0.00011 -0.00009 -0.00007 -0.00005 -0.00016 -0.00012 -0.00021 -0.00017 -0.00022 -0.00018 -0.00000 0.00002 0.00000 0.00002 0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00012 0.00013 0.00014 0.00008 0.00009 0.00011 0.00016 0.00017 0.00018 -0.00004 0.00004 -0.00009 0.00006 -0.00011 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00007 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00007 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00001 0.00000 -0.00008 0.00003 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00003 0.00003 -0.00006 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00006 0.00003 0.00015 0.00010 0.00008 0.00011 -0.00026 -0.00031 -0.00018 -0.00023 0.00040 0.00048 0.00049 0.00032 0.00039 0.00040 0.00015 0.00008 0.00022 0.00015 0.00012 0.00009 0.00016 0.00013 -0.00019 -0.00011 -0.00024 -0.00016 -0.00037 -0.00026 -0.00045 -0.00034 -0.00047 -0.00035 -0.00005 -0.00003 -0.00001 0.00001 0.00016 0.00012 0.00009 0.00004 -0.00007 -0.00005 -0.00009 -0.00007 0.00003 0.00002 0.00008 0.00006 0.00007 0.00007 0.00009 0.00003 0.00003 0.00005 0.00011 0.00012 0.00013 3.32786 3.32438 3.39570 2.52956 2.75046 2.27982 2.27682 2.64716 2.75588 2.63380 2.66826 2.64832 2.87876 2.05331 2.06158 2.62278 2.63522 2.62882 2.04642 2.62883 2.04488 2.04638 2.86958 2.06156 2.05915 2.06401 2.06132 2.06642 1.58819 2.04548 2.22062 2.01397 2.03783 1.96104 2.27416 2.04798 2.01132 1.94248 1.86155 1.88988 1.86984 1.88347 1.94892 2.19394 2.14031 2.17315 1.91165 2.19837 2.15046 2.03313 2.09958 2.07212 2.09895 2.11211 2.19285 1.95827 2.13193 2.11183 2.06807 2.10328 2.09454 2.09897 2.08967 1.92956 1.89782 1.81420 1.95057 1.95429 1.91198 1.93115 1.93123 1.91354 1.89930 1.89454 1.89328 -0.01401 3.12233 -3.11191 0.03344 -0.05955 3.09925 -1.45251 0.69501 2.73066 3.01509 -0.13136 0.03697 -3.10948 -1.18119 0.97916 3.02937 1.79499 -2.32784 -0.27763 -0.04634 3.09908 -3.04230 0.10312 -0.00918 3.13747 3.13658 0.00005 -0.00165 -3.14051 3.13488 -0.00398 -0.15980 2.99832 -2.34762 0.81050 1.90822 -1.21685 -3.13255 0.00586 0.00326 -3.14152 -3.13438 0.00258 0.00465 -3.14157 -0.00264 3.14021 -3.14103 0.00182 -0.00125 3.13910 -3.13811 0.00223 -0.98363 1.12289 -3.07272 -3.10019 -0.99367 1.09390 1.03038 3.13691 -1.05870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001102 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.602687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.761 1.7592 1.797 1.3386 1.4555 1.2064 1.2048 1.4008 1.4584 1.3937 1.412 1.4014 1.5234 1.0866 1.0909 1.3879 1.3945 1.3911 1.0829 1.3911 1.0821 1.0829 1.5185 1.0909 1.0897 1.0922 1.0908 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9967 117.1992 127.2312 115.3941 116.7583 112.3572 130.3026 117.3397 115.2384 111.294 106.6629 108.2815 107.1362 107.9135 111.666 125.7034 122.6299 124.5133 109.5279 125.9584 123.2143 116.488 120.2975 118.7248 120.2601 121.0149 125.6452 112.1994 122.148 120.9994 118.4917 120.5084 120.008 120.2627 119.7293 110.5527 108.7354 103.9442 111.7625 111.9752 109.5489 110.6482 110.6521 109.639 108.8208 108.5482 108.4748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 -0.801 178.8963 -178.2999 1.9198 -3.4142 177.5653 -83.228 39.8161 156.4492 172.767 -7.5086 2.1286 -178.147 -67.7003 56.0744 173.5421 102.8274 -133.3979 -15.9302 -2.6639 177.5598 -174.3239 5.8997 -0.533 179.7588 179.7036 -0.0045 -0.0836 -179.9316 179.6294 -0.2186 -9.1344 171.8057 -134.4828 46.4574 109.3597 -69.7001 -179.4786 0.338 0.1874 -179.996 -179.5961 0.1407 0.2617 -180.0014 -0.1471 179.9235 -179.9623 0.1083 -0.0735 179.8563 -179.805 0.1247 -56.3622 64.3327 -176.059 -177.6297 -56.9348 62.6735 59.0301 179.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0315148503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 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3.51819 3.52250 3.58498 3.61376 3.66303 3.71644 3.73397 3.80831 3.81938 3.82212 3.83137 3.86519 3.92126 3.95135 4.01192 4.01856 4.09326 4.10670 4.12047 4.20979 4.25828 4.82870 4.87552 5.02150 5.04917 5.08671 5.09268 5.21531 5.23371 5.41660 5.68739 5.77017 5.89058 8.00914 9.86229 17.29216 17.49745 17.55092 23.49773 23.84358 23.85242 23.87320 23.88313 23.92649 23.94472 23.99003 24.02562 24.07639 24.18316 26.05233 26.36403 26.75324 35.56868 49.90736 50.01529 50.02767 189.18547 215.87118 1-A. 1.2691 3.8828 1.9510 4.5269 -112.9426 -119.3270 -108.9889 4.0383 -4.3232 1.0272 0.8102 -5.5742 4.7639 4.0383 -4.3232 1.0272 18.8785 53.7076 -0.9007 -9.0176 20.8092 41.0408 -18.2770 -10.6650 5.7917 7.9371 -2949.8325 -2028.2742 -750.6486 -30.9843 -38.4123 80.8387 -11.4031 -20.8303 -2.1076 -804.2022 -588.2629 -461.6627 -3.5764 19.8772 -5.3258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; 0.000000 5.406296 0.000000 3.541141 4.434122 0.000000 5.553705 2.672314 3.826887 0.000000 3.675837 6.031687 2.263421 4.649769 0.000000 3.297144 2.616477 2.659961 2.317895 3.634312 0.000000 2.787315 2.631089 3.083993 3.511388 4.377464 1.400812 0.000000 3.136851 3.997619 2.377671 2.780318 2.392837 1.458359 2.561467 0.000000 4.065421 1.759169 4.009516 3.726019 5.626779 2.336843 1.412021 3.743796 0.000000 4.681314 1.796974 3.371937 1.206427 4.525733 1.393734 2.362050 2.428898 2.536487 0.000000 1.761047 3.951055 3.461864 4.819362 4.489267 2.542821 1.401440 3.194322 2.403223 3.722432 0.000000 4.563017 2.805488 4.997414 5.088018 6.697075 3.650574 2.456335 4.986335 1.387920 3.912764 2.805064 0.000000 3.215288 4.846946 1.338552 3.705938 1.204845 2.518346 3.272775 1.523386 4.458848 3.419273 3.591801 5.568530 0.000000 2.690079 4.505674 4.555117 5.930502 5.763460 3.772252 2.424980 4.577045 2.753907 4.759456 1.394501 2.409577 4.889407 0.000000 4.006783 4.064457 5.219889 6.046979 6.747282 4.205595 2.818039 5.317737 2.391102 4.841197 2.424470 1.391112 5.739755 1.391115 0.000000 4.327657 5.661449 1.455540 5.129419 2.725151 4.103284 4.345743 3.737316 5.174665 4.753197 4.462636 5.965769 2.385667 5.345521 6.033542 0.000000 3.869931 6.432226 2.444641 6.260784 3.279944 4.764722 4.639780 4.423830 5.546961 5.685157 4.284335 6.076992 3.130846 4.932999 5.795525 1.518485 0.000000 2.685609 4.677285 3.163710 3.632642 2.632814 2.111482 2.881169 1.086569 4.183926 3.233815 3.152138 5.305018 2.130681 4.524149 5.436056 4.406140 4.806055 0.000000 4.195728 4.198635 3.000758 2.274372 2.751255 2.056540 3.392702 1.090939 4.371824 2.427607 4.214986 5.705713 2.119010 5.579192 6.207267 4.294928 5.207431 1.760676 0.000000 5.645838 3.001069 5.841851 5.565923 7.648944 4.484065 3.431719 5.885698 2.147986 4.468939 3.887904 1.082919 6.490391 3.397599 2.158784 6.766850 6.949304 6.269365 6.507664 0.000000 2.767670 5.586264 5.162795 6.899728 6.151105 4.664670 3.394506 5.264729 3.835945 5.754857 2.134308 3.393518 5.433722 1.082107 2.152804 5.774788 5.087394 5.065959 6.314678 4.298683 0.000000 4.833787 4.951908 6.185344 7.083127 7.732992 5.287806 3.900838 6.389103 3.378355 5.880213 3.400628 2.150869 6.757468 2.145217 1.082897 6.878349 6.508373 6.471943 7.288890 2.494851 2.477488 0.000000 4.950836 6.371401 2.080570 5.402534 2.452410 4.664923 5.143721 4.008590 6.048214 5.247185 5.311169 6.943255 2.537886 6.299966 7.047734 1.090927 2.173544 4.651321 4.365392 7.749581 6.704472 7.921890 0.000000 5.089267 5.517114 2.017510 5.226624 3.707783 4.457951 4.626785 4.374892 5.180497 4.858841 4.895207 5.892886 3.205125 5.630118 6.090434 1.089657 2.175199 5.174220 4.855288 6.559383 6.139839 6.879410 1.781293 0.000000 3.535609 6.001178 2.681287 6.280655 3.939720 4.580333 4.147710 4.546725 4.920332 5.526805 3.654868 5.253307 3.519505 4.069072 4.863548 2.160661 1.092228 4.902624 5.445784 6.108060 4.201651 5.502730 3.076981 2.518993 0.000000 3.371447 6.810653 2.742733 6.443168 2.812193 4.805558 4.742364 4.221210 5.846788 5.889075 4.225216 6.428099 2.947406 4.980564 6.040243 2.159641 1.090809 4.378278 5.035614 7.387561 5.017332 6.780135 2.503059 3.076736 1.775260 0.000000 4.868748 7.360115 3.385919 7.192503 4.087858 5.820944 5.685941 5.464126 6.509313 6.669199 5.305657 6.953594 4.098479 5.825276 6.632807 2.148888 1.093512 5.857989 6.186771 7.768639 5.890189 7.252589 2.524973 2.514651 1.774427 1.772458 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.059,1.8947,-1.411;2.6645,-1.4978,.5521;-1.6856,-.713,.9012;.877,-3.2191,-.4395;-3.2054,-1.0149,-.7487;.4281,-.9595,-.6947;.953,.29,-.3407;-.8815,-1.2341,-1.2748;2.183,.1813,.3443;1.1723,-2.0609,-.2758;.4534,1.5799,-.5656;2.8922,1.2883,.7893;-2.0673,-.9702,-.3557;1.159,2.6959,-.1168;2.3692,2.5559,.5548;-2.7311,-.3909,1.8613;-3.1009,1.0792,1.7736;-1.0312,-.6741,-2.1938;-.8972,-2.2964,-1.5228;3.8325,1.1604,1.311;.7463,3.6781,-.3063;2.9011,3.4367,.8923;-3.5905,-1.0361,1.6732;-2.2896,-.6435,2.825;-2.2201,1.7075,1.9232;-3.5359,1.3091,.8;-3.8356,1.3202,2.5469; 0.4979597 0.3702017 0.2719271 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.76D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.29D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 4.99285286e-01 1.52759990e+00 7.67601772e-01 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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011814492 -0.003576655 -0.007753020 -0.011794274 0.004724967 0.007258328 -0.009040889 -0.001239342 0.007488323 0.003716847 0.017388248 -0.002684655 0.012781372 0.001102883 -0.004973131 0.002081993 -0.000487226 -0.003774529 0.000213653 -0.003179043 -0.000508886 0.002159148 0.003557248 -0.007041536 -0.002740524 -0.002691033 0.001898491 -0.001697210 -0.003289240 0.000361582 -0.003990356 -0.001162349 0.002411471 -0.004484589 -0.001173287 0.002996141 -0.005410565 0.003539440 -0.006858700 0.001656465 -0.005417111 -0.000351182 -0.002518680 -0.004274498 0.001843109 0.008397274 0.000087510 0.009514068 0.001549057 -0.003606503 -0.000553215 0.000972608 -0.001068180 0.000891870 0.000093884 0.000800099 0.001731646 -0.001062270 0.000235401 0.000617238 0.000788787 -0.000659172 -0.000525553 -0.000606965 -0.001298923 0.000470750 -0.000573935 0.000990478 -0.002598794 -0.001561083 0.000346088 0.000528003 -0.002124301 -0.000492503 -0.000028395 -0.000264022 0.000809016 -0.002105536 0.001644084 0.000033687 0.001746112 0.017388248 0.004478471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1564.31522353732 -1564.31523261362 -0.000009076301 -1564.31523240680 0.000000206820 -1564.31523280308 -0.000000396283 -1564.31523282121 -0.000000018130 -1564.31523282212 -0.000000000912 -1564.31523282254 -0.000000000413 -1564.31523282254 -0.000000000001 -1564.31523282252 0.000000000022 -1564.31523282 9 1.559899689502e+03 -6.692287642190e+03 2.065843016420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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) PT15461.400S 2024-09-12T06:54:44.000 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.296334 -0.210539 0.090474 -0.335299 -0.228646 0.337653 -0.664038 -0.590595 0.143747 0.124971 0.153390 0.383687 0.165553 -0.276201 -0.534880 -0.145641 -0.406609 0.242503 0.234064 0.134999 0.146920 0.135034 0.174381 0.164411 0.145462 0.174301 0.144561 -0.00000 -101.57453 -88.89277 -19.18345 -19.12690 -19.12506 -14.39727 -10.32256 -10.31899 -10.26465 -10.26275 -10.24138 -10.24136 -10.23956 -10.20774 -10.20594 -10.20253 -10.17554 -9.48951 -7.97954 -7.25416 -7.24418 -7.24396 -5.94272 -5.93942 -5.93416 -1.12575 -1.08521 -1.03953 -1.00268 -0.91184 -0.87832 -0.83085 -0.79562 -0.77727 -0.75655 -0.73874 -0.67282 -0.65333 -0.62647 -0.60931 -0.57730 -0.55941 -0.53048 -0.52723 -0.50491 -0.49483 -0.48937 -0.48009 -0.47192 -0.46894 -0.45026 -0.44592 -0.44014 -0.42139 -0.42002 -0.41096 -0.40561 -0.39162 -0.38622 -0.37527 -0.36829 -0.35822 -0.34619 -0.33597 -0.32219 -0.31924 -0.30034 -0.29546 -0.25754 -0.24382 -0.04594 -0.03915 -0.02834 -0.01405 -0.00540 -0.00446 0.00148 0.00860 0.01131 0.01694 0.02616 0.03313 0.03496 0.03832 0.04843 0.05383 0.05977 0.06351 0.06586 0.06721 0.07374 0.07606 0.08311 0.08893 0.09426 0.09621 0.10124 0.10292 0.10627 0.11094 0.11532 0.12061 0.12276 0.12745 0.13168 0.13778 0.13875 0.14291 0.14565 0.14726 0.15336 0.15711 0.15839 0.16306 0.16636 0.17079 0.17257 0.17856 0.17997 0.18731 0.18884 0.19332 0.19916 0.20333 0.20571 0.21089 0.21558 0.22083 0.22418 0.22858 0.23036 0.23282 0.23756 0.24123 0.24357 0.24682 0.25230 0.25501 0.25908 0.26316 0.26959 0.27830 0.27980 0.29161 0.29578 0.29884 0.30462 0.30875 0.31479 0.31750 0.32416 0.32574 0.33245 0.33510 0.34405 0.34602 0.35051 0.35628 0.35972 0.36938 0.37581 0.38067 0.39389 0.39585 0.40759 0.41242 0.42421 0.42886 0.44926 0.45271 0.46350 0.46604 0.47631 0.48888 0.50609 0.50986 0.51715 0.52105 0.52672 0.53642 0.54232 0.54983 0.55172 0.55910 0.57654 0.58598 0.58728 0.60450 0.61455 0.61866 0.62247 0.62718 0.63449 0.64347 0.64946 0.65432 0.65908 0.66192 0.67106 0.68335 0.69274 0.70018 0.71448 0.72215 0.72259 0.73205 0.74145 0.74330 0.75166 0.77443 0.77905 0.78346 0.79570 0.80470 0.81220 0.82246 0.83397 0.83962 0.85757 0.86383 0.87352 0.87844 0.88877 0.89341 0.90154 0.90846 0.92876 0.93347 0.93577 0.94302 0.96168 0.97588 0.98736 0.99642 1.00164 1.00742 1.02306 1.04179 1.04300 1.06539 1.07767 1.09687 1.11030 1.11388 1.12311 1.14510 1.16716 1.17054 1.18711 1.20350 1.21259 1.21783 1.22818 1.24265 1.25736 1.26017 1.27109 1.29676 1.30963 1.31641 1.33247 1.34154 1.35597 1.36394 1.39251 1.43111 1.43433 1.45155 1.46824 1.47351 1.49246 1.50725 1.52565 1.52806 1.55029 1.55704 1.55913 1.56754 1.58313 1.59212 1.59878 1.60350 1.61286 1.63860 1.64357 1.64980 1.65158 1.68079 1.68353 1.69252 1.70699 1.71306 1.72687 1.74411 1.76150 1.76747 1.77969 1.79381 1.81268 1.82764 1.84389 1.86096 1.86537 1.88080 1.88549 1.89487 1.90287 1.91106 1.94347 1.94926 1.96085 1.97953 1.98831 2.00494 2.01927 2.03723 2.04661 2.06376 2.08477 2.09437 2.11969 2.15123 2.16673 2.17689 2.19071 2.21085 2.27836 2.29071 2.29679 2.30825 2.32429 2.33285 2.36393 2.39028 2.42354 2.44866 2.45690 2.46759 2.48582 2.50354 2.51507 2.53730 2.55531 2.57361 2.59349 2.61195 2.62748 2.63822 2.64703 2.66813 2.67587 2.68059 2.69183 2.70457 2.71162 2.72512 2.75395 2.76516 2.77004 2.77277 2.79395 2.80238 2.82377 2.85013 2.85393 2.86956 2.87606 2.88897 2.89620 2.91072 2.91685 2.92648 2.94877 2.96356 3.06470 3.06563 3.09661 3.11474 3.15552 3.16950 3.19946 3.21379 3.22380 3.25424 3.28356 3.33317 3.35247 3.37011 3.37854 3.44185 3.49667 3.50467 3.56210 3.59190 3.64439 3.69577 3.71418 3.79764 3.81100 3.81620 3.82608 3.85632 3.91243 3.94220 4.00112 4.00669 4.08511 4.09312 4.11005 4.19082 4.23515 4.81187 4.84088 4.99436 5.04545 5.08325 5.08907 5.20821 5.22431 5.39808 5.64959 5.75534 5.87121 7.98661 9.84147 17.28968 17.48587 17.53833 23.48925 23.81755 23.83330 23.85249 23.86221 23.90701 23.92359 23.97932 23.99017 24.05056 24.15333 26.02787 26.33613 26.72652 35.54604 49.90337 50.00144 50.01376 189.16122 215.84767 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.287467 -0.223378 0.078522 -0.331246 -0.229204 0.350973 -0.563717 -0.618367 0.147548 0.123564 0.183583 0.287851 0.190036 -0.315179 -0.529075 -0.147971 -0.402804 0.241728 0.235176 0.137298 0.149868 0.137167 0.177499 0.166405 0.146647 0.173931 0.145677 -0.00000 5.39258145e-01 1.51889770e+00 8.13944372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3707 3.8607 2.0688 4.5895 -112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873 0.9667 -5.6970 4.7303 3.9704 -3.8847 1.0873 20.0325 54.2897 -0.3291 -7.5943 20.1826 42.1808 -19.2396 -10.1375 7.1894 7.5959 -2969.8269 -2071.2797 -782.3400 -31.3834 -36.3867 79.2325 -13.9106 -20.8052 -2.7005 -809.1905 -591.1503 -474.5187 -1.5750 21.8898 -4.0736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1564.3152328 8.884E-9 1.424E-5 0.6445329,-3.7256451,3.0811122,3.2173107,3.1770219,-0.8845314 C01 [X(C11H10Cl1N1O3S1)] -0.3624291 -1.5661701 0.8222599 -0.000004197 0.000006082 -0.000001915 0.000012317 0.000020955 -0.000009598 0.000015397 -0.000003656 0.000057117 -0.000004076 -0.000010218 0.000002105 -0.000011537 -0.000004524 0.000020079 0.000016255 -0.000000605 -0.000000682 -0.000027425 0.000008218 0.000014330 -0.000000058 -0.000006617 0.000002837 0.000030097 -0.000025552 -0.000020020 -0.000019169 -0.000006186 0.000004550 -0.000005465 0.000005679 0.000004594 -0.000001936 0.000005922 0.000003374 0.000013941 0.000006359 -0.000063512 0.000007263 -0.000002198 -0.000002712 -0.000002139 0.000002107 -0.000000904 -0.000031769 0.000023727 -0.000022942 0.000017761 -0.000025523 0.000000181 0.000000649 0.000000011 -0.000000067 -0.000001583 -0.000000975 0.000005956 -0.000000304 -0.000001394 -0.000002288 -0.000000798 0.000001288 0.000000994 0.000000167 0.000000694 0.000001700 0.000001249 -0.000002536 0.000001196 0.000002882 -0.000004182 0.000001412 0.000000094 0.000004597 0.000000828 -0.000001055 0.000003911 0.000004046 -0.000006561 0.000004616 -0.000000660 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; Gaussian 16 GINC-GANDULLAS ALCAMI Optimization benazolin_ethyl CONF2 gas EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; Optimization benazolin_ethyl CONF2 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.761 1.7592 1.797 1.3386 1.4555 1.2064 1.2048 1.4008 1.4584 1.3937 1.412 1.4014 1.5234 1.0866 1.0909 1.3879 1.3945 1.3911 1.0829 1.3911 1.0821 1.0829 1.5185 1.0909 1.0897 1.0922 1.0908 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9967 117.1992 127.2312 115.3941 116.7583 112.3572 130.3026 117.3397 115.2384 111.294 106.6629 108.2815 107.1362 107.9135 111.666 125.7034 122.6299 124.5133 109.5279 125.9584 123.2143 116.488 120.2975 118.7248 120.2601 121.0149 125.6452 112.1994 122.148 120.9994 118.4917 120.5084 120.008 120.2627 119.7293 110.5527 108.7354 103.9442 111.7625 111.9752 109.5489 110.6482 110.6521 109.639 108.8208 108.5482 108.4748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 27 -0.801 178.8963 -178.2999 1.9198 -3.4142 177.5653 -83.228 39.8161 156.4492 172.767 -7.5086 2.1286 -178.147 -67.7003 56.0744 173.5421 102.8274 -133.3979 -15.9302 -2.6639 177.5598 -174.3239 5.8997 -0.533 179.7588 179.7036 -0.0045 -0.0836 -179.9316 179.6294 -0.2186 -9.1344 171.8057 -134.4828 46.4574 109.3597 -69.7001 -179.4786 0.338 0.1874 -179.996 -179.5961 0.1407 0.2617 179.9986 -0.1471 179.9235 -179.9623 0.1083 -0.0735 179.8563 -179.805 0.1247 -56.3622 64.3327 -176.059 -177.6297 -56.9348 62.6735 59.0301 179.725 -60.6667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00254 0.00432 0.00465 0.00681 0.01247 0.01631 0.01688 0.01743 0.01934 0.02007 0.02295 0.02354 0.02631 0.02817 0.03274 0.04404 0.04467 0.04573 0.04753 0.05019 0.05556 0.05742 0.06043 0.09029 0.09611 0.11179 0.12101 0.12200 0.12419 0.12456 0.13321 0.13615 0.14021 0.15713 0.16558 0.16669 0.18670 0.18760 0.19149 0.19497 0.21594 0.21983 0.22849 0.23465 0.24282 0.24551 0.24866 0.26633 0.27987 0.29578 0.32010 0.32645 0.33330 0.33536 0.33666 0.33839 0.34160 0.34507 0.35103 0.35327 0.35764 0.35921 0.36196 0.36751 0.38398 0.40142 0.41001 0.44850 0.45991 0.46537 0.49816 0.68251 0.83262 0.86773 Angle between quadratic step and forces= 76.24 degrees. 1 2 0.00033905 0.00000011 0.00000005 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 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 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 3.32790 3.32435 3.39579 2.52950 2.75057 2.27982 2.27683 2.64715 2.75590 2.63378 2.66833 2.64834 2.87878 2.05332 2.06158 2.62279 2.63523 2.62882 2.04642 2.62883 2.04489 2.04638 2.86952 2.06155 2.05915 2.06401 2.06133 2.06644 1.58819 2.04551 2.22060 2.01401 2.03782 1.96100 2.27421 2.04796 2.01129 1.94245 1.86162 1.88987 1.86988 1.88345 1.94894 2.19394 2.14029 2.17317 1.91162 2.19839 2.15050 2.03310 2.09959 2.07214 2.09893 2.11211 2.19292 1.95825 2.13189 2.11184 2.06807 2.10327 2.09453 2.09898 2.08967 1.92951 1.89779 1.81417 1.95062 1.95434 1.91199 1.93118 1.93124 1.91356 1.89928 1.89452 1.89324 -0.01398 3.12233 -3.11192 0.03351 -0.05959 3.09910 -1.45260 0.69492 2.73055 3.01535 -0.13105 0.03715 -3.10925 -1.18159 0.97868 3.02888 1.79468 -2.32823 -0.27803 -0.04649 3.09900 -3.04253 0.10297 -0.00930 3.13738 3.13642 -0.00008 -0.00146 -3.14040 3.13512 -0.00381 -0.15943 2.99858 -2.34717 0.81083 1.90869 -1.21650 -3.13249 0.00590 0.00327 -3.14152 -3.13454 0.00246 0.00457 3.14157 -0.00257 3.14026 -3.14093 0.00189 -0.00128 3.13908 -3.13819 0.00218 -0.98371 1.12282 -3.07281 -3.10022 -0.99370 1.09386 1.03027 3.13679 -1.05883 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00014 0.00014 -0.00014 -0.00000 -0.00004 -0.00001 -0.00002 0.00002 -0.00010 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00005 0.00003 0.00005 -0.00004 -0.00001 0.00003 0.00006 -0.00009 0.00002 -0.00005 0.00002 -0.00004 -0.00000 0.00004 -0.00003 0.00004 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00010 -0.00001 0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00013 0.00004 0.00003 -0.00007 -0.00010 -0.00002 -0.00005 0.00000 -0.00006 0.00005 0.00001 0.00005 -0.00002 0.00001 -0.00005 -0.00012 -0.00002 0.00012 0.00058 0.00061 0.00062 -0.00016 -0.00019 -0.00027 -0.00030 0.00046 0.00056 0.00057 0.00057 0.00067 0.00068 0.00025 0.00017 0.00014 0.00007 0.00016 0.00014 0.00019 0.00016 -0.00030 -0.00017 -0.00033 -0.00020 -0.00059 -0.00045 -0.00071 -0.00057 -0.00072 -0.00058 -0.00005 -0.00001 -0.00002 0.00002 0.00022 0.00017 0.00010 0.00005 -0.00009 -0.00006 -0.00013 -0.00010 0.00005 0.00002 0.00011 0.00008 0.00026 0.00029 0.00031 0.00016 0.00019 0.00022 0.00031 0.00034 0.00037 -0.00002 0.00007 -0.00014 0.00014 -0.00014 -0.00000 -0.00004 -0.00001 -0.00002 0.00002 -0.00010 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00005 0.00003 0.00005 -0.00004 -0.00001 0.00003 0.00006 -0.00009 0.00002 -0.00005 0.00002 -0.00004 -0.00000 0.00004 -0.00003 0.00004 -0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00010 -0.00001 0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00013 0.00004 0.00003 -0.00007 -0.00010 -0.00002 -0.00005 0.00000 -0.00006 0.00005 0.00001 0.00005 -0.00002 0.00001 -0.00005 -0.00012 -0.00002 0.00012 0.00058 0.00061 0.00062 -0.00016 -0.00019 -0.00027 -0.00030 0.00046 0.00056 0.00057 0.00057 0.00067 0.00068 0.00025 0.00017 0.00014 0.00007 0.00016 0.00014 0.00019 0.00016 -0.00030 -0.00017 -0.00033 -0.00020 -0.00059 -0.00045 -0.00071 -0.00057 -0.00072 -0.00058 -0.00005 -0.00001 -0.00002 0.00002 0.00022 0.00017 0.00010 0.00005 -0.00009 -0.00006 -0.00013 -0.00010 0.00005 0.00002 0.00011 0.00008 0.00026 0.00029 0.00031 0.00016 0.00019 0.00022 0.00031 0.00034 0.00037 3.32787 3.32442 3.39565 2.52963 2.75043 2.27982 2.27679 2.64714 2.75588 2.63380 2.66824 2.64832 2.87874 2.05332 2.06158 2.62278 2.63521 2.62882 2.04642 2.62884 2.04488 2.04638 2.86961 2.06156 2.05915 2.06401 2.06131 2.06642 1.58819 2.04546 2.22064 2.01396 2.03785 1.96106 2.27416 2.04796 2.01132 1.94251 1.86153 1.88989 1.86983 1.88347 1.94890 2.19393 2.14033 2.17314 1.91166 2.19838 2.15044 2.03314 2.09960 2.07211 2.09896 2.11211 2.19283 1.95824 2.13198 2.11182 2.06809 2.10327 2.09454 2.09897 2.08968 1.92964 1.89783 1.81420 1.95055 1.95424 1.91197 1.93113 1.93125 1.91350 1.89933 1.89453 1.89329 -0.01400 3.12234 -3.11197 0.03339 -0.05961 3.09922 -1.45202 0.69553 2.73117 3.01520 -0.13124 0.03688 -3.10955 -1.18113 0.97925 3.02945 1.79525 -2.32756 -0.27736 -0.04625 3.09918 -3.04238 0.10304 -0.00914 3.13752 3.13661 0.00008 -0.00176 -3.14057 3.13479 -0.00402 -0.16001 2.99813 -2.34788 0.81027 1.90797 -1.21708 -3.13254 0.00588 0.00325 -3.14151 -3.13432 0.00262 0.00467 -3.14157 -0.00266 3.14019 -3.14106 0.00179 -0.00123 3.13911 -3.13808 0.00226 -0.98345 1.12310 -3.07249 -3.10006 -0.99351 1.09408 1.03058 3.13713 -1.05846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001443 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.649508e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 11 12 12 14 14 15 16 16 16 17 17 17 11 9 10 13 16 10 13 7 8 10 9 11 13 18 19 12 14 15 20 15 21 22 17 23 24 25 26 27 1.761 1.7592 1.797 1.3386 1.4555 1.2064 1.2048 1.4008 1.4584 1.3937 1.412 1.4014 1.5234 1.0866 1.0909 1.3879 1.3945 1.3911 1.0829 1.3911 1.0821 1.0829 1.5185 1.0909 1.0897 1.0922 1.0908 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 7 7 8 6 6 9 6 6 6 13 13 18 2 2 7 2 2 4 1 1 7 9 9 15 3 3 5 11 11 15 12 12 14 3 3 3 17 17 23 16 16 16 25 25 26 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 8 10 10 9 11 11 13 18 19 18 19 19 7 12 12 4 6 6 7 14 14 15 20 20 5 8 8 15 21 21 14 22 22 17 23 24 23 24 24 25 26 27 26 27 27 90.9967 117.1992 127.2312 115.3941 116.7583 112.3572 130.3026 117.3397 115.2384 111.294 106.6629 108.2815 107.1362 107.9135 111.666 125.7034 122.6299 124.5133 109.5279 125.9584 123.2143 116.488 120.2975 118.7248 120.2601 121.0149 125.6452 112.1994 122.148 120.9994 118.4917 120.5084 120.008 120.2627 119.7293 110.5527 108.7354 103.9442 111.7625 111.9752 109.5489 110.6482 110.6521 109.639 108.8208 108.5482 108.4748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 16 16 13 13 13 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 19 19 2 2 7 7 1 1 7 7 9 9 20 20 11 11 21 21 3 3 3 23 23 23 24 24 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 10 10 13 13 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 12 4 6 5 8 17 23 24 9 11 9 11 13 18 19 13 18 19 2 4 2 4 2 12 2 12 1 14 1 14 3 5 3 5 3 5 15 20 15 20 15 21 15 21 14 22 14 22 12 22 12 22 25 26 27 25 26 27 25 26 -0.801 178.8963 -178.2999 1.9198 -3.4142 177.5653 -83.228 39.8161 156.4492 172.767 -7.5086 2.1286 -178.147 -67.7003 56.0744 173.5421 102.8274 -133.3979 -15.9302 -2.6639 177.5598 -174.3239 5.8997 -0.533 179.7588 179.7036 -0.0045 -0.0836 -179.9316 179.6294 -0.2186 -9.1344 171.8057 -134.4828 46.4574 109.3597 -69.7001 -179.4786 0.338 0.1874 -179.996 -179.5961 0.1407 0.2617 -180.0014 -0.1471 179.9235 -179.9623 0.1083 -0.0735 179.8563 -179.805 0.1247 -56.3622 64.3327 -176.059 -177.6297 -56.9348 62.6735 59.0301 179.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 467 A 450 A 450 723 467 70 70 1502.2609956982 27 27 27 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 -0.0312922531 0.000000 5.406296 0.000000 3.541141 4.434122 0.000000 5.553705 2.672314 3.826887 0.000000 3.675837 6.031687 2.263421 4.649769 0.000000 3.297144 2.616477 2.659961 2.317895 3.634312 0.000000 2.787315 2.631089 3.083993 3.511388 4.377464 1.400812 0.000000 3.136851 3.997619 2.377671 2.780318 2.392837 1.458359 2.561467 0.000000 4.065421 1.759169 4.009516 3.726019 5.626779 2.336843 1.412021 3.743796 0.000000 4.681314 1.796974 3.371937 1.206427 4.525733 1.393734 2.362050 2.428898 2.536487 0.000000 1.761047 3.951055 3.461864 4.819362 4.489267 2.542821 1.401440 3.194322 2.403223 3.722432 0.000000 4.563017 2.805488 4.997414 5.088018 6.697075 3.650574 2.456335 4.986335 1.387920 3.912764 2.805064 0.000000 3.215288 4.846946 1.338552 3.705938 1.204845 2.518346 3.272775 1.523386 4.458848 3.419273 3.591801 5.568530 0.000000 2.690079 4.505674 4.555117 5.930502 5.763460 3.772252 2.424980 4.577045 2.753907 4.759456 1.394501 2.409577 4.889407 0.000000 4.006783 4.064457 5.219889 6.046979 6.747282 4.205595 2.818039 5.317737 2.391102 4.841197 2.424470 1.391112 5.739755 1.391115 0.000000 4.327657 5.661449 1.455540 5.129419 2.725151 4.103284 4.345743 3.737316 5.174665 4.753197 4.462636 5.965769 2.385667 5.345521 6.033542 0.000000 3.869931 6.432226 2.444641 6.260784 3.279944 4.764722 4.639780 4.423830 5.546961 5.685157 4.284335 6.076992 3.130846 4.932999 5.795525 1.518485 0.000000 2.685609 4.677285 3.163710 3.632642 2.632814 2.111482 2.881169 1.086569 4.183926 3.233815 3.152138 5.305018 2.130681 4.524149 5.436056 4.406140 4.806055 0.000000 4.195728 4.198635 3.000758 2.274372 2.751255 2.056540 3.392702 1.090939 4.371824 2.427607 4.214986 5.705713 2.119010 5.579192 6.207267 4.294928 5.207431 1.760676 0.000000 5.645838 3.001069 5.841851 5.565923 7.648944 4.484065 3.431719 5.885698 2.147986 4.468939 3.887904 1.082919 6.490391 3.397599 2.158784 6.766850 6.949304 6.269365 6.507664 0.000000 2.767670 5.586264 5.162795 6.899728 6.151105 4.664670 3.394506 5.264729 3.835945 5.754857 2.134308 3.393518 5.433722 1.082107 2.152804 5.774788 5.087394 5.065959 6.314678 4.298683 0.000000 4.833787 4.951908 6.185344 7.083127 7.732992 5.287806 3.900838 6.389103 3.378355 5.880213 3.400628 2.150869 6.757468 2.145217 1.082897 6.878349 6.508373 6.471943 7.288890 2.494851 2.477488 0.000000 4.950836 6.371401 2.080570 5.402534 2.452410 4.664923 5.143721 4.008590 6.048214 5.247185 5.311169 6.943255 2.537886 6.299966 7.047734 1.090927 2.173544 4.651321 4.365392 7.749581 6.704472 7.921890 0.000000 5.089267 5.517114 2.017510 5.226624 3.707783 4.457951 4.626785 4.374892 5.180497 4.858841 4.895207 5.892886 3.205125 5.630118 6.090434 1.089657 2.175199 5.174220 4.855288 6.559383 6.139839 6.879410 1.781293 0.000000 3.535609 6.001178 2.681287 6.280655 3.939720 4.580333 4.147710 4.546725 4.920332 5.526805 3.654868 5.253307 3.519505 4.069072 4.863548 2.160661 1.092228 4.902624 5.445784 6.108060 4.201651 5.502730 3.076981 2.518993 0.000000 3.371447 6.810653 2.742733 6.443168 2.812193 4.805558 4.742364 4.221210 5.846788 5.889075 4.225216 6.428099 2.947406 4.980564 6.040243 2.159641 1.090809 4.378278 5.035614 7.387561 5.017332 6.780135 2.503059 3.076736 1.775260 0.000000 4.868748 7.360115 3.385919 7.192503 4.087858 5.820944 5.685941 5.464126 6.509313 6.669199 5.305657 6.953594 4.098479 5.825276 6.632807 2.148888 1.093512 5.857989 6.186771 7.768639 5.890189 7.252589 2.524973 2.514651 1.774427 1.772458 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.059,1.8947,-1.411;2.6645,-1.4978,.5521;-1.6856,-.713,.9012;.877,-3.2191,-.4395;-3.2054,-1.0149,-.7487;.4281,-.9595,-.6947;.953,.29,-.3407;-.8815,-1.2341,-1.2748;2.183,.1813,.3443;1.1723,-2.0609,-.2758;.4534,1.5799,-.5656;2.8922,1.2883,.7893;-2.0673,-.9702,-.3557;1.159,2.6959,-.1168;2.3692,2.5559,.5548;-2.7311,-.3909,1.8613;-3.1009,1.0792,1.7736;-1.0312,-.6741,-2.1938;-.8972,-2.2964,-1.5228;3.8325,1.1604,1.311;.7463,3.6781,-.3063;2.9011,3.4367,.8923;-3.5905,-1.0361,1.6732;-2.2896,-.6435,2.825;-2.2201,1.7075,1.9232;-3.5359,1.3091,.8;-3.8356,1.3202,2.5469; 0.4979597 0.3702017 0.2719271 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= 450 RedAO= T EigKep= 1.76D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.29D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31523282243 -1564.31523282 1 1.559899688680e+03 -6.692287638432e+03 2.065843013485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8313 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5199905117. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 101475 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.15D-14 1.19D-09 XBig12= 2.52D+02 8.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.15D-14 1.19D-09 XBig12= 5.25D+01 1.22D+00. 81 vectors produced by pass 2 Test12= 3.15D-14 1.19D-09 XBig12= 7.60D-01 1.12D-01. 81 vectors produced by pass 3 Test12= 3.15D-14 1.19D-09 XBig12= 4.04D-03 5.95D-03. 81 vectors produced by pass 4 Test12= 3.15D-14 1.19D-09 XBig12= 1.59D-05 3.32D-04. 76 vectors produced by pass 5 Test12= 3.15D-14 1.19D-09 XBig12= 2.93D-08 1.35D-05. 36 vectors produced by pass 6 Test12= 3.15D-14 1.19D-09 XBig12= 3.46D-11 4.82D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.19D-09 XBig12= 4.84D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.932 0.710 199.184 25.190 6.140 131.842 286.891 2.758 327.148 62.434 10.647 210.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10311.200S 2024-09-12T07:16:18.000 -101.57453 -88.89277 -19.18345 -19.12690 -19.12506 -14.39727 -10.32256 -10.31899 -10.26465 -10.26275 -10.24138 -10.24136 -10.23956 -10.20774 -10.20594 -10.20253 -10.17554 -9.48951 -7.97954 -7.25416 -7.24418 -7.24396 -5.94272 -5.93942 -5.93416 -1.12575 -1.08521 -1.03953 -1.00268 -0.91184 -0.87832 -0.83085 -0.79562 -0.77727 -0.75655 -0.73874 -0.67282 -0.65333 -0.62647 -0.60931 -0.57730 -0.55941 -0.53048 -0.52723 -0.50491 -0.49483 -0.48937 -0.48009 -0.47192 -0.46894 -0.45026 -0.44592 -0.44014 -0.42139 -0.42002 -0.41096 -0.40561 -0.39162 -0.38622 -0.37527 -0.36829 -0.35822 -0.34619 -0.33597 -0.32219 -0.31924 -0.30034 -0.29546 -0.25754 -0.24382 -0.04594 -0.03915 -0.02834 -0.01405 -0.00540 -0.00446 0.00148 0.00860 0.01131 0.01694 0.02616 0.03313 0.03496 0.03832 0.04843 0.05383 0.05977 0.06351 0.06586 0.06721 0.07374 0.07606 0.08311 0.08893 0.09426 0.09621 0.10124 0.10292 0.10627 0.11094 0.11532 0.12061 0.12276 0.12745 0.13168 0.13778 0.13875 0.14291 0.14565 0.14726 0.15336 0.15711 0.15839 0.16306 0.16636 0.17079 0.17257 0.17856 0.17997 0.18731 0.18884 0.19332 0.19916 0.20333 0.20571 0.21089 0.21558 0.22083 0.22418 0.22858 0.23036 0.23282 0.23756 0.24123 0.24357 0.24682 0.25230 0.25501 0.25908 0.26316 0.26959 0.27830 0.27980 0.29161 0.29578 0.29884 0.30462 0.30875 0.31479 0.31750 0.32416 0.32574 0.33245 0.33510 0.34406 0.34602 0.35051 0.35628 0.35972 0.36938 0.37581 0.38067 0.39389 0.39585 0.40759 0.41242 0.42421 0.42886 0.44926 0.45271 0.46350 0.46604 0.47631 0.48888 0.50609 0.50986 0.51715 0.52105 0.52672 0.53642 0.54232 0.54983 0.55172 0.55910 0.57654 0.58598 0.58728 0.60450 0.61455 0.61866 0.62247 0.62718 0.63449 0.64347 0.64946 0.65432 0.65908 0.66192 0.67106 0.68335 0.69274 0.70018 0.71448 0.72215 0.72259 0.73205 0.74145 0.74330 0.75166 0.77443 0.77905 0.78346 0.79570 0.80470 0.81220 0.82246 0.83397 0.83962 0.85757 0.86383 0.87352 0.87844 0.88877 0.89341 0.90154 0.90846 0.92876 0.93347 0.93577 0.94302 0.96168 0.97588 0.98736 0.99642 1.00164 1.00742 1.02306 1.04179 1.04300 1.06539 1.07767 1.09687 1.11030 1.11388 1.12311 1.14510 1.16716 1.17054 1.18711 1.20350 1.21259 1.21783 1.22818 1.24265 1.25736 1.26017 1.27109 1.29676 1.30963 1.31641 1.33247 1.34154 1.35597 1.36394 1.39251 1.43111 1.43433 1.45155 1.46824 1.47351 1.49246 1.50725 1.52565 1.52806 1.55029 1.55704 1.55913 1.56754 1.58313 1.59212 1.59878 1.60350 1.61286 1.63860 1.64357 1.64980 1.65158 1.68079 1.68353 1.69252 1.70699 1.71306 1.72687 1.74411 1.76150 1.76747 1.77969 1.79381 1.81268 1.82764 1.84389 1.86096 1.86537 1.88080 1.88549 1.89487 1.90287 1.91106 1.94347 1.94926 1.96085 1.97953 1.98831 2.00494 2.01927 2.03723 2.04661 2.06376 2.08477 2.09437 2.11969 2.15123 2.16673 2.17689 2.19071 2.21085 2.27836 2.29071 2.29679 2.30825 2.32429 2.33285 2.36393 2.39028 2.42354 2.44866 2.45690 2.46759 2.48582 2.50354 2.51507 2.53730 2.55531 2.57361 2.59349 2.61195 2.62748 2.63822 2.64703 2.66813 2.67587 2.68059 2.69183 2.70457 2.71162 2.72512 2.75395 2.76516 2.77004 2.77277 2.79395 2.80238 2.82377 2.85013 2.85393 2.86956 2.87606 2.88897 2.89620 2.91072 2.91685 2.92648 2.94877 2.96356 3.06470 3.06563 3.09661 3.11474 3.15552 3.16950 3.19946 3.21379 3.22380 3.25424 3.28356 3.33317 3.35247 3.37011 3.37854 3.44185 3.49667 3.50467 3.56210 3.59190 3.64439 3.69577 3.71418 3.79764 3.81100 3.81620 3.82608 3.85632 3.91243 3.94220 4.00112 4.00669 4.08511 4.09312 4.11005 4.19082 4.23515 4.81187 4.84088 4.99436 5.04545 5.08325 5.08907 5.20821 5.22431 5.39808 5.64959 5.75534 5.87121 7.98661 9.84147 17.28968 17.48587 17.53833 23.48925 23.81755 23.83330 23.85249 23.86221 23.90701 23.92359 23.97932 23.99017 24.05056 24.15333 26.02787 26.33613 26.72652 35.54604 49.90337 50.00144 50.01376 189.16122 215.84767 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.287467 -0.223378 0.078522 -0.331246 -0.229204 0.350973 -0.563717 -0.618367 0.147548 0.123564 0.183583 0.287851 0.190036 -0.315179 -0.529076 -0.147971 -0.402804 0.241728 0.235176 0.137298 0.149868 0.137167 0.177499 0.166405 0.146647 0.173931 0.145677 -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 Cl S O O O N C C C C C C C C C C C 0.287467 -0.223378 0.078522 -0.331246 -0.229204 0.350973 -0.563717 -0.141463 0.147548 0.123564 0.183583 0.425149 0.190036 -0.165311 -0.391909 0.195933 0.063452 -0.00000 5.39256410e-01 1.51889352e+00 8.13943226e-01 1.86931550e+02 7.09608088e-01 1.99184341e+02 2.51901691e+01 6.13958759e+00 1.31841665e+02 -5.0684 -2.7494 0.0018 0.0019 0.0029 1.6406 25.2209 35.3128 49.6376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2050 35.3072 49.6322 74.9973 95.3643 103.7125 117.5275 201.2186 209.2948 220.1824 236.3225 286.2811 321.9936 347.0427 364.5970 387.1729 409.1588 429.8191 457.1357 505.9865 508.9574 533.6615 548.2565 596.5741 630.5918 635.0103 685.2771 709.2099 731.1177 769.6926 799.8170 810.2714 863.7912 876.2641 898.2306 926.1199 970.8113 998.9466 1035.3811 1052.2858 1104.8244 1114.8288 1118.8438 1172.0561 1187.9489 1195.4916 1246.6024 1259.4885 1314.0245 1327.9477 1336.8047 1358.3244 1387.5847 1398.2457 1422.7661 1455.0688 1470.4194 1486.1050 1492.9843 1496.8819 1505.5397 1600.0753 1619.9773 1765.9501 1798.1658 3035.9891 3070.8887 3091.7064 3102.0712 3112.1392 3134.6087 3152.6688 3180.9182 3194.2324 3205.2897 5.0704 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1564.3152328 6.643E-9 1.424E-5 0.1967783 0.2124644 -1564.1027685 -1564.1018243 -1564.1634848 0.6445366,-3.7256511,3.0811145,3.2173028,3.1770213,-0.8845316 C01 [X(C11H10Cl1N1O3S1)] -0.3624278 -1.5661658 0.8222587 -0.5154444 0.110285 0.2770418 0.0535924 -0.1272702 -0.0486874 0.2963699 -0.0729125 -0.2241587 -0.2305243 -0.2765177 0.1602572 -0.1432398 -0.3416845 0.0963962 0.1880861 0.1978963 -0.04415 -0.7744622 0.0142634 -0.1749838 0.0819197 -0.3659599 0.2641655 -0.3604108 0.3165575 -1.3810674 -0.5104892 -0.2619974 0.0909183 -0.1016966 -1.8601485 0.2096454 0.117808 0.2407305 -0.3807645 -1.1510974 -0.2708855 0.4048766 -0.0633846 -0.3835529 0.1217546 0.0164081 0.1268943 -0.6898438 -0.739778 0.1652306 0.1926086 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0.0279687 -0.0126015 183.286014|-0.4734419|199.4007498|-28.1591014|-7.3002991|135.2707923 -0.000004227 0.000006053 -0.000001907 0.000012292 0.000020909 -0.000009575 0.000015382 -0.000003660 0.000057149 -0.000004095 -0.000010297 0.000002122 -0.000011600 -0.000004531 0.000020110 0.000016252 -0.000000675 -0.000000654 -0.000027455 0.000008315 0.000014331 -0.000000095 -0.000006607 0.000002829 0.000030133 -0.000025525 -0.000020040 -0.000019112 -0.000006084 0.000004504 -0.000005374 0.000005770 0.000004518 -0.000001959 0.000005987 0.000003376 0.000014035 0.000006376 -0.000063604 0.000007302 -0.000002207 -0.000002712 -0.000002221 0.000002087 -0.000000855 -0.000031736 0.000023726 -0.000022929 0.000017771 -0.000025507 0.000000176 0.000000647 0.000000022 -0.000000048 -0.000001580 -0.000001003 0.000005961 -0.000000312 -0.000001405 -0.000002280 -0.000000775 0.000001226 0.000000984 0.000000150 0.000000645 0.000001717 0.000001235 -0.000002546 0.000001200 0.000002880 -0.000004183 0.000001408 0.000000086 0.000004588 0.000000831 -0.000001058 0.000003910 0.000004052 -0.000006565 0.000004616 -0.000000663 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; 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 benazolin_ethyl CONF2 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1502.2609956982 27 27 27 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 -0.0312922531 0.000000 5.406296 0.000000 3.541141 4.434122 0.000000 5.553705 2.672314 3.826887 0.000000 3.675837 6.031687 2.263421 4.649769 0.000000 3.297144 2.616477 2.659961 2.317895 3.634312 0.000000 2.787315 2.631089 3.083993 3.511388 4.377464 1.400812 0.000000 3.136851 3.997619 2.377671 2.780318 2.392837 1.458359 2.561467 0.000000 4.065421 1.759169 4.009516 3.726019 5.626779 2.336843 1.412021 3.743796 0.000000 4.681314 1.796974 3.371937 1.206427 4.525733 1.393734 2.362050 2.428898 2.536487 0.000000 1.761047 3.951055 3.461864 4.819362 4.489267 2.542821 1.401440 3.194322 2.403223 3.722432 0.000000 4.563017 2.805488 4.997414 5.088018 6.697075 3.650574 2.456335 4.986335 1.387920 3.912764 2.805064 0.000000 3.215288 4.846946 1.338552 3.705938 1.204845 2.518346 3.272775 1.523386 4.458848 3.419273 3.591801 5.568530 0.000000 2.690079 4.505674 4.555117 5.930502 5.763460 3.772252 2.424980 4.577045 2.753907 4.759456 1.394501 2.409577 4.889407 0.000000 4.006783 4.064457 5.219889 6.046979 6.747282 4.205595 2.818039 5.317737 2.391102 4.841197 2.424470 1.391112 5.739755 1.391115 0.000000 4.327657 5.661449 1.455540 5.129419 2.725151 4.103284 4.345743 3.737316 5.174665 4.753197 4.462636 5.965769 2.385667 5.345521 6.033542 0.000000 3.869931 6.432226 2.444641 6.260784 3.279944 4.764722 4.639780 4.423830 5.546961 5.685157 4.284335 6.076992 3.130846 4.932999 5.795525 1.518485 0.000000 2.685609 4.677285 3.163710 3.632642 2.632814 2.111482 2.881169 1.086569 4.183926 3.233815 3.152138 5.305018 2.130681 4.524149 5.436056 4.406140 4.806055 0.000000 4.195728 4.198635 3.000758 2.274372 2.751255 2.056540 3.392702 1.090939 4.371824 2.427607 4.214986 5.705713 2.119010 5.579192 6.207267 4.294928 5.207431 1.760676 0.000000 5.645838 3.001069 5.841851 5.565923 7.648944 4.484065 3.431719 5.885698 2.147986 4.468939 3.887904 1.082919 6.490391 3.397599 2.158784 6.766850 6.949304 6.269365 6.507664 0.000000 2.767670 5.586264 5.162795 6.899728 6.151105 4.664670 3.394506 5.264729 3.835945 5.754857 2.134308 3.393518 5.433722 1.082107 2.152804 5.774788 5.087394 5.065959 6.314678 4.298683 0.000000 4.833787 4.951908 6.185344 7.083127 7.732992 5.287806 3.900838 6.389103 3.378355 5.880213 3.400628 2.150869 6.757468 2.145217 1.082897 6.878349 6.508373 6.471943 7.288890 2.494851 2.477488 0.000000 4.950836 6.371401 2.080570 5.402534 2.452410 4.664923 5.143721 4.008590 6.048214 5.247185 5.311169 6.943255 2.537886 6.299966 7.047734 1.090927 2.173544 4.651321 4.365392 7.749581 6.704472 7.921890 0.000000 5.089267 5.517114 2.017510 5.226624 3.707783 4.457951 4.626785 4.374892 5.180497 4.858841 4.895207 5.892886 3.205125 5.630118 6.090434 1.089657 2.175199 5.174220 4.855288 6.559383 6.139839 6.879410 1.781293 0.000000 3.535609 6.001178 2.681287 6.280655 3.939720 4.580333 4.147710 4.546725 4.920332 5.526805 3.654868 5.253307 3.519505 4.069072 4.863548 2.160661 1.092228 4.902624 5.445784 6.108060 4.201651 5.502730 3.076981 2.518993 0.000000 3.371447 6.810653 2.742733 6.443168 2.812193 4.805558 4.742364 4.221210 5.846788 5.889075 4.225216 6.428099 2.947406 4.980564 6.040243 2.159641 1.090809 4.378278 5.035614 7.387561 5.017332 6.780135 2.503059 3.076736 1.775260 0.000000 4.868748 7.360115 3.385919 7.192503 4.087858 5.820944 5.685941 5.464126 6.509313 6.669199 5.305657 6.953594 4.098479 5.825276 6.632807 2.148888 1.093512 5.857989 6.186771 7.768639 5.890189 7.252589 2.524973 2.514651 1.774427 1.772458 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.059,1.8947,-1.411;2.6645,-1.4978,.5521;-1.6856,-.713,.9012;.877,-3.2191,-.4395;-3.2054,-1.0149,-.7487;.4281,-.9595,-.6947;.953,.29,-.3407;-.8815,-1.2341,-1.2748;2.183,.1813,.3443;1.1723,-2.0609,-.2758;.4534,1.5799,-.5656;2.8922,1.2883,.7893;-2.0673,-.9702,-.3557;1.159,2.6959,-.1168;2.3692,2.5559,.5548;-2.7311,-.3909,1.8613;-3.1009,1.0792,1.7736;-1.0312,-.6741,-2.1938;-.8972,-2.2964,-1.5228;3.8325,1.1604,1.311;.7463,3.6781,-.3063;2.9011,3.4367,.8923;-3.5905,-1.0361,1.6732;-2.2896,-.6435,2.825;-2.2201,1.7075,1.9232;-3.5359,1.3091,.8;-3.8356,1.3202,2.5469; 0.4979597 0.3702017 0.2719271 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= 450 RedAO= T EigKep= 1.76D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.29D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31523282241 -1564.31523282258 -0.000000000177 -1564.31523282 2 1.559899689229e+03 -6.692287643057e+03 2.065843017561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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. PT157S 2024-09-12T07:16:38.000 -101.57453 -88.89277 -19.18345 -19.12690 -19.12506 -14.39727 -10.32256 -10.31899 -10.26465 -10.26275 -10.24138 -10.24136 -10.23956 -10.20774 -10.20594 -10.20253 -10.17554 -9.48951 -7.97954 -7.25416 -7.24418 -7.24396 -5.94272 -5.93942 -5.93416 -1.12575 -1.08521 -1.03953 -1.00268 -0.91184 -0.87832 -0.83085 -0.79562 -0.77727 -0.75655 -0.73874 -0.67282 -0.65333 -0.62647 -0.60931 -0.57730 -0.55941 -0.53048 -0.52723 -0.50491 -0.49483 -0.48937 -0.48009 -0.47192 -0.46894 -0.45026 -0.44592 -0.44014 -0.42139 -0.42002 -0.41096 -0.40561 -0.39162 -0.38622 -0.37527 -0.36829 -0.35822 -0.34619 -0.33597 -0.32219 -0.31924 -0.30034 -0.29546 -0.25754 -0.24382 -0.04594 -0.03915 -0.02834 -0.01405 -0.00540 -0.00446 0.00148 0.00860 0.01131 0.01694 0.02616 0.03313 0.03496 0.03832 0.04843 0.05383 0.05977 0.06351 0.06586 0.06721 0.07374 0.07606 0.08311 0.08893 0.09426 0.09621 0.10124 0.10292 0.10627 0.11094 0.11532 0.12061 0.12276 0.12745 0.13168 0.13778 0.13875 0.14291 0.14565 0.14726 0.15336 0.15711 0.15839 0.16306 0.16636 0.17079 0.17257 0.17856 0.17997 0.18731 0.18884 0.19332 0.19916 0.20333 0.20571 0.21089 0.21558 0.22083 0.22418 0.22858 0.23036 0.23282 0.23756 0.24123 0.24357 0.24682 0.25230 0.25501 0.25908 0.26316 0.26959 0.27830 0.27980 0.29161 0.29578 0.29884 0.30462 0.30875 0.31479 0.31750 0.32416 0.32574 0.33245 0.33510 0.34405 0.34602 0.35051 0.35628 0.35972 0.36938 0.37581 0.38067 0.39389 0.39585 0.40759 0.41242 0.42421 0.42886 0.44926 0.45271 0.46350 0.46604 0.47631 0.48888 0.50609 0.50986 0.51715 0.52105 0.52672 0.53642 0.54232 0.54983 0.55172 0.55910 0.57654 0.58598 0.58728 0.60450 0.61455 0.61866 0.62247 0.62718 0.63449 0.64347 0.64946 0.65432 0.65908 0.66192 0.67106 0.68335 0.69274 0.70018 0.71448 0.72215 0.72259 0.73205 0.74145 0.74330 0.75166 0.77443 0.77905 0.78346 0.79570 0.80470 0.81220 0.82246 0.83397 0.83962 0.85757 0.86383 0.87352 0.87844 0.88877 0.89341 0.90154 0.90846 0.92876 0.93347 0.93577 0.94302 0.96168 0.97588 0.98736 0.99642 1.00164 1.00742 1.02306 1.04179 1.04300 1.06539 1.07767 1.09687 1.11030 1.11388 1.12311 1.14510 1.16716 1.17054 1.18711 1.20350 1.21259 1.21783 1.22818 1.24265 1.25736 1.26017 1.27109 1.29676 1.30963 1.31641 1.33247 1.34154 1.35597 1.36394 1.39251 1.43111 1.43433 1.45155 1.46824 1.47351 1.49246 1.50725 1.52565 1.52806 1.55029 1.55704 1.55913 1.56754 1.58313 1.59212 1.59878 1.60350 1.61286 1.63860 1.64357 1.64980 1.65158 1.68079 1.68353 1.69252 1.70699 1.71306 1.72687 1.74411 1.76150 1.76747 1.77969 1.79381 1.81268 1.82764 1.84389 1.86096 1.86537 1.88080 1.88549 1.89487 1.90287 1.91106 1.94347 1.94926 1.96085 1.97953 1.98831 2.00494 2.01927 2.03723 2.04661 2.06376 2.08477 2.09437 2.11969 2.15123 2.16673 2.17689 2.19071 2.21085 2.27836 2.29071 2.29679 2.30825 2.32429 2.33285 2.36393 2.39028 2.42354 2.44866 2.45690 2.46759 2.48582 2.50354 2.51507 2.53730 2.55531 2.57361 2.59349 2.61195 2.62748 2.63822 2.64703 2.66813 2.67587 2.68059 2.69183 2.70457 2.71162 2.72512 2.75395 2.76516 2.77004 2.77277 2.79395 2.80238 2.82377 2.85013 2.85393 2.86956 2.87606 2.88897 2.89620 2.91072 2.91685 2.92648 2.94877 2.96356 3.06470 3.06563 3.09661 3.11474 3.15552 3.16950 3.19946 3.21379 3.22380 3.25424 3.28356 3.33317 3.35247 3.37011 3.37854 3.44185 3.49667 3.50467 3.56210 3.59190 3.64439 3.69577 3.71418 3.79764 3.81100 3.81620 3.82608 3.85632 3.91243 3.94220 4.00112 4.00669 4.08511 4.09312 4.11005 4.19082 4.23515 4.81187 4.84088 4.99436 5.04545 5.08325 5.08907 5.20821 5.22431 5.39808 5.64959 5.75534 5.87121 7.98661 9.84147 17.28968 17.48587 17.53833 23.48925 23.81755 23.83330 23.85249 23.86221 23.90701 23.92359 23.97932 23.99017 24.05056 24.15333 26.02787 26.33613 26.72652 35.54604 49.90337 50.00144 50.01376 189.16122 215.84767 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.287467 -0.223378 0.078522 -0.331246 -0.229204 0.350973 -0.563717 -0.618367 0.147548 0.123564 0.183583 0.287851 0.190036 -0.315179 -0.529076 -0.147971 -0.402804 0.241728 0.235176 0.137298 0.149868 0.137167 0.177499 0.166405 0.146647 0.173931 0.145677 -0.00000 1.3707 3.8606 2.0688 4.5895 -112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873 0.9667 -5.6970 4.7303 3.9704 -3.8847 1.0873 20.0325 54.2897 -0.3291 -7.5943 20.1826 42.1808 -19.2396 -10.1375 7.1894 7.5959 -2969.8269 -2071.2797 -782.3400 -31.3834 -36.3867 79.2325 -13.9106 -20.8052 -2.7005 -809.1906 -591.1503 -474.5187 -1.5750 21.8898 -4.0736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction benazolin_ethyl CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3152328 RMSD=7.397e-09 Dipole=-0.3624286,-1.5661687,0.8222595 Quadrupole=0.6445342,-3.7256472,3.0811129,3.2173084,3.177022,-0.8845317 PG=C01 [X(C11H10Cl1N1O3S1)] 0 1.1163875505 -1.8276913351 -1.4650358678 0 -2.7176063426 1.2371471786 0.8010832586 0 1.6941137901 0.7940813164 0.8441246458 0 -1.1415396161 3.1056645139 -0.2786930341 0 3.0696377566 1.2342990944 -0.8986360482 0 -0.5363010959 0.8916567463 -0.601946722 0 -0.9368998538 -0.399480823 -0.2348526817 0 0.7051953462 1.2755768923 -1.2638411372 0 -2.1219673831 -0.3962398879 0.5328755976 0 -1.3338133378 1.9259126554 -0.1153417337 0 -0.3547303711 -1.6431734698 -0.5147458281 0 -2.7106880195 -1.5608769671 1.005476429 0 1.9679744913 1.0952688798 -0.4310252179 0 -0.9389735759 -2.8165193579 -0.0387694063 0 -2.1077109234 -2.7803646055 0.7148525393 0 2.824586277 0.5442516359 1.726289054 0 3.3010295204 -0.8909881522 1.5888617869 0 0.8351070983 0.7399597645 -2.2002538645 0 0.6211185692 2.3386012079 -1.4941837147 0 -3.620316783 -1.5137167204 1.591194517 0 -0.4648697269 -3.7607990192 -0.2722577651 0 -2.5450869603 -3.7043247381 1.0721570912 0 3.6161921132 1.2574016753 1.491982574 0 2.4314634641 0.7498581564 2.7215445807 0 2.4841608431 -1.5885724344 1.7865093692 0 3.6851342545 -1.0743479083 0.5845175603 0 4.1032398028 -1.0822819184 2.3069381889 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; 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 benazolin_ethyl CONF2 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 467 A 450 A 450 723 467 70 70 1502.2609956982 27 27 27 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 -0.0312922531 0.000000 5.406296 0.000000 3.541141 4.434122 0.000000 5.553705 2.672314 3.826887 0.000000 3.675837 6.031687 2.263421 4.649769 0.000000 3.297144 2.616477 2.659961 2.317895 3.634312 0.000000 2.787315 2.631089 3.083993 3.511388 4.377464 1.400812 0.000000 3.136851 3.997619 2.377671 2.780318 2.392837 1.458359 2.561467 0.000000 4.065421 1.759169 4.009516 3.726019 5.626779 2.336843 1.412021 3.743796 0.000000 4.681314 1.796974 3.371937 1.206427 4.525733 1.393734 2.362050 2.428898 2.536487 0.000000 1.761047 3.951055 3.461864 4.819362 4.489267 2.542821 1.401440 3.194322 2.403223 3.722432 0.000000 4.563017 2.805488 4.997414 5.088018 6.697075 3.650574 2.456335 4.986335 1.387920 3.912764 2.805064 0.000000 3.215288 4.846946 1.338552 3.705938 1.204845 2.518346 3.272775 1.523386 4.458848 3.419273 3.591801 5.568530 0.000000 2.690079 4.505674 4.555117 5.930502 5.763460 3.772252 2.424980 4.577045 2.753907 4.759456 1.394501 2.409577 4.889407 0.000000 4.006783 4.064457 5.219889 6.046979 6.747282 4.205595 2.818039 5.317737 2.391102 4.841197 2.424470 1.391112 5.739755 1.391115 0.000000 4.327657 5.661449 1.455540 5.129419 2.725151 4.103284 4.345743 3.737316 5.174665 4.753197 4.462636 5.965769 2.385667 5.345521 6.033542 0.000000 3.869931 6.432226 2.444641 6.260784 3.279944 4.764722 4.639780 4.423830 5.546961 5.685157 4.284335 6.076992 3.130846 4.932999 5.795525 1.518485 0.000000 2.685609 4.677285 3.163710 3.632642 2.632814 2.111482 2.881169 1.086569 4.183926 3.233815 3.152138 5.305018 2.130681 4.524149 5.436056 4.406140 4.806055 0.000000 4.195728 4.198635 3.000758 2.274372 2.751255 2.056540 3.392702 1.090939 4.371824 2.427607 4.214986 5.705713 2.119010 5.579192 6.207267 4.294928 5.207431 1.760676 0.000000 5.645838 3.001069 5.841851 5.565923 7.648944 4.484065 3.431719 5.885698 2.147986 4.468939 3.887904 1.082919 6.490391 3.397599 2.158784 6.766850 6.949304 6.269365 6.507664 0.000000 2.767670 5.586264 5.162795 6.899728 6.151105 4.664670 3.394506 5.264729 3.835945 5.754857 2.134308 3.393518 5.433722 1.082107 2.152804 5.774788 5.087394 5.065959 6.314678 4.298683 0.000000 4.833787 4.951908 6.185344 7.083127 7.732992 5.287806 3.900838 6.389103 3.378355 5.880213 3.400628 2.150869 6.757468 2.145217 1.082897 6.878349 6.508373 6.471943 7.288890 2.494851 2.477488 0.000000 4.950836 6.371401 2.080570 5.402534 2.452410 4.664923 5.143721 4.008590 6.048214 5.247185 5.311169 6.943255 2.537886 6.299966 7.047734 1.090927 2.173544 4.651321 4.365392 7.749581 6.704472 7.921890 0.000000 5.089267 5.517114 2.017510 5.226624 3.707783 4.457951 4.626785 4.374892 5.180497 4.858841 4.895207 5.892886 3.205125 5.630118 6.090434 1.089657 2.175199 5.174220 4.855288 6.559383 6.139839 6.879410 1.781293 0.000000 3.535609 6.001178 2.681287 6.280655 3.939720 4.580333 4.147710 4.546725 4.920332 5.526805 3.654868 5.253307 3.519505 4.069072 4.863548 2.160661 1.092228 4.902624 5.445784 6.108060 4.201651 5.502730 3.076981 2.518993 0.000000 3.371447 6.810653 2.742733 6.443168 2.812193 4.805558 4.742364 4.221210 5.846788 5.889075 4.225216 6.428099 2.947406 4.980564 6.040243 2.159641 1.090809 4.378278 5.035614 7.387561 5.017332 6.780135 2.503059 3.076736 1.775260 0.000000 4.868748 7.360115 3.385919 7.192503 4.087858 5.820944 5.685941 5.464126 6.509313 6.669199 5.305657 6.953594 4.098479 5.825276 6.632807 2.148888 1.093512 5.857989 6.186771 7.768639 5.890189 7.252589 2.524973 2.514651 1.774427 1.772458 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.059,1.8947,-1.411;2.6645,-1.4978,.5521;-1.6856,-.713,.9012;.877,-3.2191,-.4395;-3.2054,-1.0149,-.7487;.4281,-.9595,-.6947;.953,.29,-.3407;-.8815,-1.2341,-1.2748;2.183,.1813,.3443;1.1723,-2.0609,-.2758;.4534,1.5799,-.5656;2.8922,1.2883,.7893;-2.0673,-.9702,-.3557;1.159,2.6959,-.1168;2.3692,2.5559,.5548;-2.7311,-.3909,1.8613;-3.1009,1.0792,1.7736;-1.0312,-.6741,-2.1938;-.8972,-2.2964,-1.5228;3.8325,1.1604,1.311;.7463,3.6781,-.3063;2.9011,3.4367,.8923;-3.5905,-1.0361,1.6732;-2.2896,-.6435,2.825;-2.2201,1.7075,1.9232;-3.5359,1.3091,.8;-3.8356,1.3202,2.5469; 0.4979597 0.3702017 0.2719271 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= 450 RedAO= T EigKep= 1.76D-06 NBF= 450 NBsUse= 448 1.00D-06 EigRej= 5.29D-07 NBFU= 448 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= 466 466 466 466 466 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31523282241 -1564.31523282254 -0.000000000130 -1564.31523282 2 1.559899689229e+03 -6.692287643057e+03 2.065843017561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324175854 LenY= 11323957298 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 4.6193 268.40 0.0325 0.000 69 72 0.36743 70 71 0.59524 -1564.14547520 2 Singlet-A 4.8650 254.85 0.0003 0.000 69 73 0.11792 70 73 0.67519 3 Singlet-A 4.9661 249.66 0.0156 0.000 69 71 -0.34113 70 72 0.59909 4 Singlet-A 5.2598 235.72 0.0018 0.000 69 73 0.66069 70 73 -0.14080 70 74 0.12142 5 Singlet-A 5.4310 228.29 0.0760 0.000 69 71 0.43632 69 74 -0.12017 70 72 0.21378 70 74 0.42926 6 Singlet-A 5.4965 225.57 0.1081 0.000 68 74 -0.12465 69 71 -0.35543 69 72 -0.21483 69 73 -0.10647 69 74 -0.16218 70 71 0.10220 70 72 -0.23083 70 74 0.38233 70 76 0.13171 7 Singlet-A 5.6063 221.15 0.3796 0.000 66 71 0.10729 69 71 -0.15257 69 72 0.51332 70 71 -0.31380 70 74 0.24490 8 Singlet-A 5.7146 216.96 0.0149 0.000 68 74 -0.12254 69 74 -0.12108 70 74 -0.16548 70 75 -0.34868 70 76 0.48530 70 77 -0.20209 9 Singlet-A 5.8223 212.95 0.0006 0.000 67 71 0.29632 67 72 0.36700 67 75 -0.26042 67 76 -0.15238 68 71 0.22539 68 72 0.27136 68 75 -0.16763 10 Singlet-A 5.8503 211.93 0.0068 0.000 69 74 0.13603 70 75 0.15035 70 76 0.35708 70 77 0.50092 70 79 -0.15288 PT5599.200S 2024-09-12T07:28:20.000 -101.57453 -88.89277 -19.18345 -19.12690 -19.12506 -14.39727 -10.32256 -10.31899 -10.26465 -10.26275 -10.24138 -10.24136 -10.23956 -10.20774 -10.20594 -10.20253 -10.17554 -9.48951 -7.97954 -7.25416 -7.24418 -7.24396 -5.94272 -5.93942 -5.93416 -1.12575 -1.08521 -1.03953 -1.00268 -0.91184 -0.87832 -0.83085 -0.79562 -0.77727 -0.75655 -0.73874 -0.67282 -0.65333 -0.62647 -0.60931 -0.57730 -0.55941 -0.53048 -0.52723 -0.50491 -0.49483 -0.48937 -0.48009 -0.47192 -0.46894 -0.45026 -0.44592 -0.44014 -0.42139 -0.42002 -0.41096 -0.40561 -0.39162 -0.38622 -0.37527 -0.36829 -0.35822 -0.34619 -0.33597 -0.32219 -0.31924 -0.30034 -0.29546 -0.25754 -0.24382 -0.04594 -0.03915 -0.02834 -0.01405 -0.00540 -0.00446 0.00148 0.00860 0.01131 0.01694 0.02616 0.03313 0.03496 0.03832 0.04843 0.05383 0.05977 0.06351 0.06586 0.06721 0.07374 0.07606 0.08311 0.08893 0.09426 0.09621 0.10124 0.10292 0.10627 0.11094 0.11532 0.12061 0.12276 0.12745 0.13168 0.13778 0.13875 0.14291 0.14565 0.14726 0.15336 0.15711 0.15839 0.16306 0.16636 0.17079 0.17257 0.17856 0.17997 0.18731 0.18884 0.19332 0.19916 0.20333 0.20571 0.21089 0.21558 0.22083 0.22418 0.22858 0.23036 0.23282 0.23756 0.24123 0.24357 0.24682 0.25230 0.25501 0.25908 0.26316 0.26959 0.27830 0.27980 0.29161 0.29578 0.29884 0.30462 0.30875 0.31479 0.31750 0.32416 0.32574 0.33245 0.33510 0.34405 0.34602 0.35051 0.35628 0.35972 0.36938 0.37581 0.38067 0.39389 0.39585 0.40759 0.41242 0.42421 0.42886 0.44926 0.45271 0.46350 0.46604 0.47631 0.48888 0.50609 0.50986 0.51715 0.52105 0.52672 0.53642 0.54232 0.54983 0.55172 0.55910 0.57654 0.58598 0.58728 0.60450 0.61455 0.61866 0.62247 0.62718 0.63449 0.64347 0.64946 0.65432 0.65908 0.66192 0.67106 0.68335 0.69274 0.70018 0.71448 0.72215 0.72259 0.73205 0.74145 0.74330 0.75166 0.77443 0.77905 0.78346 0.79570 0.80470 0.81220 0.82246 0.83397 0.83962 0.85757 0.86383 0.87352 0.87844 0.88877 0.89341 0.90154 0.90846 0.92876 0.93347 0.93577 0.94302 0.96168 0.97588 0.98736 0.99642 1.00164 1.00742 1.02306 1.04179 1.04300 1.06539 1.07767 1.09687 1.11030 1.11388 1.12311 1.14510 1.16716 1.17054 1.18711 1.20350 1.21259 1.21783 1.22818 1.24265 1.25736 1.26017 1.27109 1.29676 1.30963 1.31641 1.33247 1.34154 1.35597 1.36394 1.39251 1.43111 1.43433 1.45155 1.46824 1.47351 1.49246 1.50725 1.52565 1.52806 1.55029 1.55704 1.55913 1.56754 1.58313 1.59212 1.59878 1.60350 1.61286 1.63860 1.64357 1.64980 1.65158 1.68079 1.68353 1.69252 1.70699 1.71306 1.72687 1.74411 1.76150 1.76747 1.77969 1.79381 1.81268 1.82764 1.84389 1.86096 1.86537 1.88080 1.88549 1.89487 1.90287 1.91106 1.94347 1.94926 1.96085 1.97953 1.98831 2.00494 2.01927 2.03723 2.04661 2.06376 2.08477 2.09437 2.11969 2.15123 2.16673 2.17689 2.19071 2.21085 2.27836 2.29071 2.29679 2.30825 2.32429 2.33285 2.36393 2.39028 2.42354 2.44866 2.45690 2.46759 2.48582 2.50354 2.51507 2.53730 2.55531 2.57361 2.59349 2.61195 2.62748 2.63822 2.64703 2.66813 2.67587 2.68059 2.69183 2.70457 2.71162 2.72512 2.75395 2.76516 2.77004 2.77277 2.79395 2.80238 2.82377 2.85013 2.85393 2.86956 2.87606 2.88897 2.89620 2.91072 2.91685 2.92648 2.94877 2.96356 3.06470 3.06563 3.09661 3.11474 3.15552 3.16950 3.19946 3.21379 3.22380 3.25424 3.28356 3.33317 3.35247 3.37011 3.37854 3.44185 3.49667 3.50467 3.56210 3.59190 3.64439 3.69577 3.71418 3.79764 3.81100 3.81620 3.82608 3.85632 3.91243 3.94220 4.00112 4.00669 4.08511 4.09312 4.11005 4.19082 4.23515 4.81187 4.84088 4.99436 5.04545 5.08325 5.08907 5.20821 5.22431 5.39808 5.64959 5.75534 5.87121 7.98661 9.84147 17.28968 17.48587 17.53833 23.48925 23.81755 23.83330 23.85249 23.86221 23.90701 23.92359 23.97932 23.99017 24.05056 24.15333 26.02787 26.33613 26.72652 35.54604 49.90337 50.00144 50.01376 189.16122 215.84767 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H 0.287467 -0.223378 0.078522 -0.331246 -0.229204 0.350973 -0.563717 -0.618367 0.147548 0.123564 0.183583 0.287851 0.190036 -0.315179 -0.529076 -0.147971 -0.402804 0.241728 0.235176 0.137298 0.149868 0.137167 0.177499 0.166405 0.146647 0.173931 0.145677 -0.00000 1.3707 3.8606 2.0688 4.5895 -112.8370 -119.5008 -109.0735 3.9704 -3.8847 1.0873 0.9667 -5.6970 4.7303 3.9704 -3.8847 1.0873 20.0325 54.2897 -0.3291 -7.5943 20.1826 42.1808 -19.2396 -10.1375 7.1894 7.5959 -2969.8269 -2071.2797 -782.3400 -31.3834 -36.3867 79.2325 -13.9106 -20.8052 -2.7005 -809.1906 -591.1503 -474.5187 -1.5750 21.8898 -4.0736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum benazolin_ethyl CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.3152328 RMSD=7.394e-09 PG=C01 [X(C11H10Cl1N1O3S1)] 0 1.1163875505 -1.8276913351 -1.4650358678 0 -2.7176063426 1.2371471786 0.8010832586 0 1.6941137901 0.7940813164 0.8441246458 0 -1.1415396161 3.1056645139 -0.2786930341 0 3.0696377566 1.2342990944 -0.8986360482 0 -0.5363010959 0.8916567463 -0.601946722 0 -0.9368998538 -0.399480823 -0.2348526817 0 0.7051953462 1.2755768923 -1.2638411372 0 -2.1219673831 -0.3962398879 0.5328755976 0 -1.3338133378 1.9259126554 -0.1153417337 0 -0.3547303711 -1.6431734698 -0.5147458281 0 -2.7106880195 -1.5608769671 1.005476429 0 1.9679744913 1.0952688798 -0.4310252179 0 -0.9389735759 -2.8165193579 -0.0387694063 0 -2.1077109234 -2.7803646055 0.7148525393 0 2.824586277 0.5442516359 1.726289054 0 3.3010295204 -0.8909881522 1.5888617869 0 0.8351070983 0.7399597645 -2.2002538645 0 0.6211185692 2.3386012079 -1.4941837147 0 -3.620316783 -1.5137167204 1.591194517 0 -0.4648697269 -3.7607990192 -0.2722577651 0 -2.5450869603 -3.7043247381 1.0721570912 0 3.6161921132 1.2574016753 1.491982574 0 2.4314634641 0.7498581564 2.7215445807 0 2.4841608431 -1.5885724344 1.7865093692 0 3.6851342545 -1.0743479083 0.5845175603 0 4.1032398028 -1.0822819184 2.3069381889 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C11H10ClNO3S)] 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1164,-1.8277,-1.465;-2.7176,1.2371,.8011;1.6941,.7941,.8441;-1.1415,3.1057,-.2787;3.0696,1.2343,-.8986;-.5363,.8917,-.6019;-.9369,-.3995,-.2349;.7052,1.2756,-1.2638;-2.122,-.3962,.5329;-1.3338,1.9259,-.1153;-.3547,-1.6432,-.5147;-2.7107,-1.5609,1.0055;1.968,1.0953,-.431;-.939,-2.8165,-.0388;-2.1077,-2.7804,.7149;2.8246,.5443,1.7263;3.301,-.891,1.5889;.8351,.74,-2.2003;.6211,2.3386,-1.4942;-3.6203,-1.5137,1.5912;-.4649,-3.7608,-.2723;-2.5451,-3.7043,1.0722;3.6162,1.2574,1.492;2.4315,.7499,2.7215;2.4842,-1.5886,1.7865;3.6851,-1.0743,.5845;4.1032,-1.0823,2.3069; 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 benazolin_ethyl CONF2 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 871 A 769 A 769 1127 871 70 70 1502.2609956982 27 27 27 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 -0.0312922531 0.000000 5.406296 0.000000 3.541141 4.434122 0.000000 5.553705 2.672314 3.826887 0.000000 3.675837 6.031687 2.263421 4.649769 0.000000 3.297144 2.616477 2.659961 2.317895 3.634312 0.000000 2.787315 2.631089 3.083993 3.511388 4.377464 1.400812 0.000000 3.136851 3.997619 2.377671 2.780318 2.392837 1.458359 2.561467 0.000000 4.065421 1.759169 4.009516 3.726019 5.626779 2.336843 1.412021 3.743796 0.000000 4.681314 1.796974 3.371937 1.206427 4.525733 1.393734 2.362050 2.428898 2.536487 0.000000 1.761047 3.951055 3.461864 4.819362 4.489267 2.542821 1.401440 3.194322 2.403223 3.722432 0.000000 4.563017 2.805488 4.997414 5.088018 6.697075 3.650574 2.456335 4.986335 1.387920 3.912764 2.805064 0.000000 3.215288 4.846946 1.338552 3.705938 1.204845 2.518346 3.272775 1.523386 4.458848 3.419273 3.591801 5.568530 0.000000 2.690079 4.505674 4.555117 5.930502 5.763460 3.772252 2.424980 4.577045 2.753907 4.759456 1.394501 2.409577 4.889407 0.000000 4.006783 4.064457 5.219889 6.046979 6.747282 4.205595 2.818039 5.317737 2.391102 4.841197 2.424470 1.391112 5.739755 1.391115 0.000000 4.327657 5.661449 1.455540 5.129419 2.725151 4.103284 4.345743 3.737316 5.174665 4.753197 4.462636 5.965769 2.385667 5.345521 6.033542 0.000000 3.869931 6.432226 2.444641 6.260784 3.279944 4.764722 4.639780 4.423830 5.546961 5.685157 4.284335 6.076992 3.130846 4.932999 5.795525 1.518485 0.000000 2.685609 4.677285 3.163710 3.632642 2.632814 2.111482 2.881169 1.086569 4.183926 3.233815 3.152138 5.305018 2.130681 4.524149 5.436056 4.406140 4.806055 0.000000 4.195728 4.198635 3.000758 2.274372 2.751255 2.056540 3.392702 1.090939 4.371824 2.427607 4.214986 5.705713 2.119010 5.579192 6.207267 4.294928 5.207431 1.760676 0.000000 5.645838 3.001069 5.841851 5.565923 7.648944 4.484065 3.431719 5.885698 2.147986 4.468939 3.887904 1.082919 6.490391 3.397599 2.158784 6.766850 6.949304 6.269365 6.507664 0.000000 2.767670 5.586264 5.162795 6.899728 6.151105 4.664670 3.394506 5.264729 3.835945 5.754857 2.134308 3.393518 5.433722 1.082107 2.152804 5.774788 5.087394 5.065959 6.314678 4.298683 0.000000 4.833787 4.951908 6.185344 7.083127 7.732992 5.287806 3.900838 6.389103 3.378355 5.880213 3.400628 2.150869 6.757468 2.145217 1.082897 6.878349 6.508373 6.471943 7.288890 2.494851 2.477488 0.000000 4.950836 6.371401 2.080570 5.402534 2.452410 4.664923 5.143721 4.008590 6.048214 5.247185 5.311169 6.943255 2.537886 6.299966 7.047734 1.090927 2.173544 4.651321 4.365392 7.749581 6.704472 7.921890 0.000000 5.089267 5.517114 2.017510 5.226624 3.707783 4.457951 4.626785 4.374892 5.180497 4.858841 4.895207 5.892886 3.205125 5.630118 6.090434 1.089657 2.175199 5.174220 4.855288 6.559383 6.139839 6.879410 1.781293 0.000000 3.535609 6.001178 2.681287 6.280655 3.939720 4.580333 4.147710 4.546725 4.920332 5.526805 3.654868 5.253307 3.519505 4.069072 4.863548 2.160661 1.092228 4.902624 5.445784 6.108060 4.201651 5.502730 3.076981 2.518993 0.000000 3.371447 6.810653 2.742733 6.443168 2.812193 4.805558 4.742364 4.221210 5.846788 5.889075 4.225216 6.428099 2.947406 4.980564 6.040243 2.159641 1.090809 4.378278 5.035614 7.387561 5.017332 6.780135 2.503059 3.076736 1.775260 0.000000 4.868748 7.360115 3.385919 7.192503 4.087858 5.820944 5.685941 5.464126 6.509313 6.669199 5.305657 6.953594 4.098479 5.825276 6.632807 2.148888 1.093512 5.857989 6.186771 7.768639 5.890189 7.252589 2.524973 2.514651 1.774427 1.772458 0.000000 C11H10ClNO3S 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 0 261.64059999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;1;6;3;4;5;2;18;19;20;21;22;23;24;25;26;27/rA:27nCl0S0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.059,1.8947,-1.411;2.6645,-1.4978,.5521;-1.6856,-.713,.9012;.877,-3.2191,-.4395;-3.2054,-1.0149,-.7487;.4281,-.9595,-.6947;.953,.29,-.3407;-.8815,-1.2341,-1.2748;2.183,.1813,.3443;1.1723,-2.0609,-.2758;.4534,1.5799,-.5656;2.8922,1.2883,.7893;-2.0673,-.9702,-.3557;1.159,2.6959,-.1168;2.3692,2.5559,.5548;-2.7311,-.3909,1.8613;-3.1009,1.0792,1.7736;-1.0312,-.6741,-2.1938;-.8972,-2.2964,-1.5228;3.8325,1.1604,1.311;.7463,3.6781,-.3063;2.9011,3.4367,.8923;-3.5905,-1.0361,1.6732;-2.2896,-.6435,2.825;-2.2201,1.7075,1.9232;-3.5359,1.3091,.8;-3.8356,1.3202,2.5469; 0.4979597 0.3702017 0.2719271 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= 769 RedAO= T EigKep= 1.20D-06 NBF= 769 NBsUse= 766 1.00D-06 EigRej= 9.99D-07 NBFU= 766 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= 864 864 864 864 864 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1564.31801825575 -1564.37769278627 -0.059674530519 -1564.37719073999 0.000502046272 -1564.37818609226 -0.000995352268 -1564.37824261501 -0.000056522751 -1564.37825173283 -0.000009117819 -1564.37825286146 -0.000001128624 -1564.37825294008 -0.000000078622 -1564.37825296082 -0.000000020743 -1564.37825296155 -0.000000000731 -1564.37825296156 -0.000000000005 -1564.37825296170 -0.000000000138 -1564.37825296 12 1.559615367652e+03 -6.692432407248e+03 2.066209083188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323088714 LenY= 11322329202 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. PT6335.900S 2024-09-12T07:41:35.000 -101.57223 -88.89158 -19.18271 -19.12502 -19.12269 -14.39525 -10.31883 -10.31516 -10.26240 -10.26036 -10.23904 -10.23817 -10.23741 -10.20594 -10.20406 -10.20062 -10.17369 -9.48727 -7.97713 -7.25121 -7.24238 -7.24207 -5.94010 -5.93691 -5.93254 -1.12142 -1.08034 -1.03516 -0.99877 -0.90849 -0.87481 -0.82750 -0.79304 -0.77476 -0.75378 -0.73611 -0.67065 -0.65050 -0.62403 -0.60659 -0.57544 -0.55698 -0.52797 -0.52548 -0.50265 -0.49291 -0.48730 -0.47850 -0.46973 -0.46676 -0.44813 -0.44434 -0.43823 -0.42028 -0.41878 -0.40976 -0.40343 -0.39001 -0.38506 -0.37346 -0.36769 -0.35731 -0.34519 -0.33451 -0.32128 -0.31878 -0.29863 -0.29390 -0.25685 -0.24313 -0.04694 -0.03977 -0.03070 -0.01369 -0.00826 -0.00470 -0.00099 0.00751 0.00991 0.01543 0.02479 0.03095 0.03325 0.03741 0.04655 0.05164 0.05838 0.06189 0.06435 0.06479 0.07203 0.07420 0.08016 0.08626 0.09226 0.09386 0.09856 0.10015 0.10354 0.10917 0.11297 0.11773 0.11990 0.12392 0.12821 0.13544 0.13591 0.13989 0.14108 0.14403 0.14964 0.15419 0.15464 0.15630 0.16184 0.16531 0.16767 0.17247 0.17416 0.18119 0.18314 0.18560 0.19380 0.19755 0.19795 0.20363 0.20688 0.21124 0.21490 0.21774 0.22128 0.22284 0.23022 0.23174 0.23390 0.23650 0.23944 0.24483 0.24978 0.25323 0.25660 0.26386 0.26677 0.27254 0.27726 0.28113 0.28487 0.28773 0.29338 0.29552 0.30046 0.30402 0.31012 0.31259 0.31485 0.31995 0.32216 0.32487 0.32634 0.33233 0.33627 0.33806 0.34400 0.34872 0.35390 0.35998 0.36742 0.36993 0.37861 0.38025 0.38384 0.38788 0.39000 0.40060 0.40693 0.41245 0.41878 0.42573 0.42861 0.43176 0.43365 0.43961 0.44349 0.44669 0.45632 0.46753 0.46867 0.47070 0.47517 0.48350 0.48477 0.49693 0.50376 0.50815 0.51521 0.52325 0.52671 0.52931 0.53410 0.53989 0.54102 0.54526 0.55578 0.55622 0.56931 0.57078 0.57540 0.58475 0.58883 0.59095 0.59404 0.59939 0.60421 0.61018 0.61401 0.61927 0.62400 0.62805 0.63361 0.63665 0.64426 0.65390 0.66062 0.66364 0.66902 0.67413 0.68309 0.68815 0.69232 0.69859 0.70296 0.70738 0.72137 0.72741 0.72958 0.73593 0.74511 0.74868 0.75073 0.75586 0.75798 0.76684 0.77407 0.78315 0.79146 0.80523 0.80696 0.82288 0.82983 0.83349 0.84211 0.84601 0.85115 0.85955 0.86428 0.87389 0.87794 0.89506 0.90259 0.90674 0.91644 0.92045 0.93605 0.94626 0.95085 0.96157 0.96629 0.97014 0.97429 0.98059 0.99849 1.00814 1.01476 1.02222 1.03233 1.03809 1.04905 1.05522 1.06027 1.06468 1.07301 1.07670 1.08331 1.09318 1.09460 1.09978 1.10752 1.11529 1.11813 1.12173 1.12687 1.13150 1.14447 1.14538 1.15258 1.15515 1.15868 1.16609 1.16790 1.17081 1.18061 1.18564 1.19378 1.20062 1.20455 1.20881 1.21419 1.22050 1.22486 1.23474 1.24300 1.24748 1.25147 1.25843 1.26311 1.26978 1.27904 1.28928 1.29161 1.29815 1.31526 1.31802 1.32324 1.32892 1.33661 1.33775 1.34135 1.35625 1.35844 1.37013 1.37256 1.37758 1.38219 1.39126 1.40343 1.41036 1.41406 1.42249 1.42549 1.43038 1.43729 1.43995 1.44740 1.45855 1.46562 1.47356 1.48463 1.49454 1.50366 1.51235 1.51777 1.52676 1.53122 1.54731 1.56476 1.56915 1.57198 1.58727 1.59264 1.60158 1.60980 1.63167 1.63963 1.64757 1.65023 1.67053 1.68609 1.68839 1.70299 1.72557 1.73032 1.73665 1.75181 1.76422 1.77001 1.77765 1.78857 1.80394 1.81050 1.82587 1.84740 1.85623 1.87749 1.88640 1.88968 1.89340 1.91126 1.91868 1.92350 1.93217 1.95272 1.95480 1.96848 1.97153 1.97836 1.99355 2.01022 2.01604 2.02727 2.03250 2.04365 2.04847 2.06376 2.06660 2.10079 2.11069 2.12339 2.14180 2.14729 2.15685 2.16727 2.17870 2.18802 2.20622 2.21113 2.22110 2.22998 2.23550 2.24937 2.26332 2.26863 2.28072 2.28781 2.31089 2.31757 2.32443 2.36454 2.37119 2.38553 2.41906 2.42060 2.43790 2.44969 2.45901 2.48224 2.49665 2.50906 2.51873 2.55298 2.55504 2.59729 2.60802 2.63789 2.64012 2.64566 2.67846 2.69190 2.69884 2.71985 2.74541 2.77027 2.77632 2.78550 2.79502 2.80397 2.80844 2.82090 2.82743 2.84991 2.85553 2.86244 2.87316 2.88045 2.89797 2.90927 2.91293 2.92517 2.93122 2.94134 2.95332 2.96223 2.97241 2.98463 3.00182 3.00483 3.02127 3.03480 3.03769 3.05370 3.06199 3.07288 3.08402 3.10363 3.11116 3.12206 3.13063 3.14282 3.15032 3.15461 3.16180 3.17121 3.18636 3.19857 3.20906 3.21755 3.22390 3.22618 3.24439 3.25913 3.26793 3.27558 3.29700 3.30814 3.31531 3.32527 3.33986 3.34597 3.35700 3.35876 3.36717 3.38999 3.39463 3.40986 3.43366 3.45600 3.46156 3.47462 3.47619 3.50065 3.52641 3.52852 3.54602 3.56846 3.57650 3.58999 3.60176 3.62110 3.62724 3.64358 3.66219 3.66597 3.68218 3.70146 3.71452 3.72298 3.73157 3.74126 3.75607 3.76672 3.77549 3.78493 3.79033 3.83637 3.85002 3.86257 3.87081 3.90961 3.92445 3.93698 3.95556 3.96067 3.99145 4.03091 4.09455 4.09745 4.10429 4.10976 4.12691 4.14156 4.16321 4.16435 4.17505 4.18115 4.19916 4.22550 4.23449 4.26079 4.26567 4.29556 4.30182 4.30827 4.31038 4.32058 4.32608 4.33267 4.34215 4.37788 4.40439 4.42083 4.42402 4.43535 4.44055 4.47460 4.48430 4.49807 4.51059 4.52251 4.54228 4.55184 4.59024 4.60253 4.61351 4.62468 4.63258 4.64344 4.65941 4.66921 4.68263 4.69322 4.72098 4.74456 4.75776 4.79244 4.81586 4.83173 4.85785 4.94559 4.97304 5.01079 5.04781 5.08256 5.10081 5.11071 5.11273 5.12005 5.13132 5.15150 5.18359 5.21056 5.23221 5.25030 5.28363 5.28955 5.29285 5.31143 5.34604 5.35643 5.40469 5.43630 5.45110 5.47793 5.49654 5.52048 5.53931 5.55991 5.57456 5.58642 5.62206 5.66727 5.68390 5.70608 5.73871 5.75361 5.75819 5.77579 5.80419 5.83191 5.83843 5.88542 5.90658 5.93208 5.94010 5.98723 6.03413 6.09635 6.11619 6.31388 6.34312 6.37263 6.39187 6.43865 6.54119 6.65340 6.74985 6.91595 7.04258 7.07392 7.09290 7.12422 7.15962 7.16713 7.17465 7.19356 7.21450 7.21826 7.23413 7.28157 7.28982 7.31441 7.34887 7.37479 7.38586 7.39230 7.40416 7.41559 7.42545 7.43191 7.46402 7.48555 7.50371 7.59274 7.61060 7.63253 7.66689 7.69952 7.71224 7.73373 7.80668 7.83239 7.84086 7.86758 7.89727 7.91647 7.92846 7.96317 7.97686 8.03780 8.05897 8.13053 8.20120 8.22497 8.23701 8.25293 8.28288 8.34116 8.39577 8.43434 8.46275 8.49332 8.55537 8.66726 9.34167 10.10173 10.55349 10.58673 10.85164 11.28807 11.39003 14.37755 14.39466 14.42959 14.44332 14.45070 14.48674 14.57816 14.68151 14.69628 14.78759 14.80934 14.91842 15.05607 15.09863 15.19252 17.46842 17.93565 17.98401 23.99670 24.25460 24.44153 24.48148 24.85770 24.96030 25.02912 25.09888 25.31950 25.36296 25.75333 26.34301 27.10415 28.49082 36.10783 50.22798 50.45445 50.50304 189.63243 216.13024 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 Cl S O O O N C C C C C C C C C C C H H H H H H H H H H -0.407545 -0.369103 -0.430184 -0.689891 -0.726054 -0.496654 -0.264043 -0.052314 0.571654 0.683375 0.842888 -0.059878 0.730769 -0.409981 -0.156662 0.014603 -0.458791 0.222749 0.199818 0.139516 0.147622 0.138246 0.173848 0.158641 0.165478 0.181124 0.150769 -0.00000 1.4489 3.7705 2.0384 4.5245 -112.5746 -119.1369 -108.6592 3.6279 -3.8605 0.8925 0.8823 -5.6800 4.7977 3.6279 -3.8605 0.8925 20.3520 51.7865 -0.9549 -7.6200 19.0046 40.6282 -18.4765 -10.0999 6.8642 7.2353 -2962.5519 -2066.3120 -780.7928 -34.4315 -35.2459 74.9662 -14.8125 -19.4146 -3.5743 -807.7913 -591.3364 -472.7951 -2.5678 21.1059 -4.5094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS ALCAMI 2024-09-12T00:00:00.000 0 Single Point benazolin_ethyl CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1564.378253 RMSD=5.170e-09 Dipole=-0.3966394,-1.5331209,0.8129734 Quadrupole=0.618258,-3.7568987,3.1386407,2.970532,3.150072,-0.7252769 PG=C01 [X(C11H10Cl1N1O3S1)] 0 1.1163875505 -1.8276913351 -1.4650358678 0 -2.7176063426 1.2371471786 0.8010832586 0 1.6941137901 0.7940813164 0.8441246458 0 -1.1415396161 3.1056645139 -0.2786930341 0 3.0696377566 1.2342990944 -0.8986360482 0 -0.5363010959 0.8916567463 -0.601946722 0 -0.9368998538 -0.399480823 -0.2348526817 0 0.7051953462 1.2755768923 -1.2638411372 0 -2.1219673831 -0.3962398879 0.5328755976 0 -1.3338133378 1.9259126554 -0.1153417337 0 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