30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 85 85 586 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H18Cl2N3O)] C1[X(C15H18Cl2N3O)] 309.0859999999998 1 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.2505,-1.5126,2.3851;5.5489,.3011,-.2585;-1.8,1.6022,1.3916;-2.6095,-.733,-.0188;-3.0118,-1.5394,-1.021;-4.5662,-1.3444,.485;-1.8112,2.1925,-1.0112;-1.2102,1.3384,.1364;-1.5288,3.6649,-.6883;-3.3203,2.0173,-1.1872;-1.1022,1.8432,-2.3176;-1.2965,-.1551,-.0327;-.2865,-1.0113,-.1318;1.1404,-.6422,-.1669;-3.5436,-.6128,.9023;1.9512,-.8667,.9431;1.737,-.1304,-1.3142;-4.2099,-1.9022,-.6974;3.3053,-.5785,.9317;3.0892,.1668,-1.3554;3.86,-.06,-.2273;-.1378,1.5706,.1614;-.4726,3.8369,-.4672;-1.7887,4.2913,-1.5433;-2.1173,4.0338,.1551;-3.5894,1.0594,-1.6344;-3.6965,2.7849,-1.8668;-3.867,2.1313,-.2495;-.0301,2.0397,-2.2578;-1.4978,2.4522,-3.1325;-1.2409,.7971,-2.5986;-.5045,-2.0747,-.1758;-1.6397,2.521,1.6336;-3.4895,-.049,1.8178;1.1347,.0271,-2.1981;-4.8455,-2.552,-1.2758;3.9131,-.7548,1.8087;3.5299,.5643,-2.2593;-5.4491,-1.4545,.9722; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517855/Gau-1210149.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517855/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 diniconazole_E CONF5 octanol 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 39 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7285 1.7274 1.4117 0.9635 1.3477 1.4346 1.3174 1.293 1.3248 1.3551 1.0144 1.5517 1.5337 1.5294 1.5269 1.5055 1.0976 1.0927 1.0913 1.0926 1.0908 1.0921 1.0914 1.0916 1.0915 1.0921 1.3278 1.4743 1.0864 1.3929 1.3908 1.0766 1.3845 1.385 1.0811 1.0773 1.3855 1.0814 1.385 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 5 5 12 4 15 15 18 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 39 39 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 109.3896 120.4675 111.2758 128.2387 104.976 107.4119 125.4852 127.1027 107.542 113.8415 109.0898 108.419 108.3164 109.4813 113.1347 105.152 110.391 116.1514 106.1898 105.571 111.8223 110.0097 112.7947 107.3652 108.1411 106.422 113.0311 109.3276 112.5454 106.0857 108.6842 106.7841 111.5948 110.0536 112.3526 107.241 108.1338 107.2362 116.809 115.9208 127.1897 125.2077 118.7859 115.9987 120.2707 121.8049 117.8392 106.0621 127.3555 126.5765 119.2814 118.7597 121.9572 121.4848 119.2735 119.2369 110.2728 125.5603 124.1668 118.4433 120.5985 120.9581 118.9474 120.1064 120.9454 118.9965 119.6811 121.3219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 39 39 15 15 39 39 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 4 34 5 36 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -62.1562 170.0916 56.6789 178.9195 0.3402 127.2399 -55.7851 -54.4458 122.5292 -0.4021 178.7511 -178.8429 0.3103 -0.141 179.7519 0.2997 -178.8622 -179.5365 1.3016 -0.0984 -179.9931 179.7343 -0.1604 62.2585 -175.9764 -58.979 -57.8726 63.8925 -179.1101 179.5275 -58.7074 58.29 51.6337 170.841 -70.5127 175.1436 -65.6491 52.9972 -66.1379 53.0694 171.7157 -73.2415 168.8438 50.3581 167.1227 49.2079 -69.2777 49.1433 -68.7715 172.7429 -59.7856 -178.7212 61.8616 56.9921 -61.9434 178.6394 175.0356 56.1 -63.3171 59.7858 -116.7985 -66.1181 117.2975 176.5414 -0.0429 179.8827 -1.1649 -3.5068 175.4456 106.1819 -77.2498 -72.7966 103.7717 -2.8651 177.6169 -179.5671 0.9149 -177.5187 1.6752 -0.8703 178.3236 -179.9503 0.026 -0.4299 179.5464 0.3492 -179.9776 -178.845 0.8283 -179.8543 -0.1259 0.1695 179.8978 179.8916 0.1651 0.2211 -179.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 607 A 586 A 934 607 1988.1220066775 39 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= 586 RedAO= T EigKep= 1.91D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.77D-07 NBFU= 582 Berny optimization. local minimum Step number 204 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 0.02747075 0.00009862 0.00000000 0.00004360 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.32957 3.32664 2.72070 1.82360 2.59443 2.73367 2.50534 2.46296 2.52342 2.58220 1.92060 2.95238 2.91331 2.90716 2.90370 2.85678 2.06697 2.06886 2.06632 2.06845 2.06412 2.06685 2.06528 2.06544 2.06680 2.06632 2.53032 2.79987 2.05390 2.64408 2.64321 2.03325 2.62778 2.62856 2.04434 2.03634 2.62687 2.04405 2.62722 2.04541 1.90007 2.11135 1.93843 2.23339 1.82583 1.87552 2.19032 2.21718 1.87106 1.97055 1.90663 1.89942 1.89852 1.91600 1.96288 1.83974 1.90618 2.03546 1.86783 1.84617 1.94438 1.91699 1.95717 1.88243 1.89306 1.86668 1.95996 1.90840 1.94652 1.86603 1.89939 1.88016 1.94193 1.91450 1.95114 1.88134 1.89186 1.88071 2.03269 2.03110 2.21878 2.18141 2.06966 2.03199 2.11214 2.11668 2.05381 1.85564 2.20219 2.22535 2.08751 2.06253 2.13309 2.12089 2.07658 2.08569 1.92931 2.18907 2.16479 2.06108 2.10802 2.11408 2.07291 2.10427 2.10600 2.07292 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9.497524 9.783030 0.000000 C15H18Cl2N3O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2/rA:39nClClONN2NCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;s6;/rC:1.5084,-2.5869,1.2235;5.6107,.644,-.2186;-1.6478,.36,2.0648;-2.5066,-.8778,-.3945;-2.9564,-1.0427,-1.6816;-4.4684,-1.6942,-.2294;-1.7795,2.1613,.3404;-1.109,.8341,.8167;-1.448,3.2415,1.3891;-3.3084,2.049,.211;-1.172,2.5767,-1.0089;-1.1916,-.3391,-.1299;-.1843,-.949,-.7095;1.2311,-.5406,-.5759;-3.4183,-1.2771,.4834;2.1071,-1.2336,.2672;1.7493,.5243,-1.3199;-4.1535,-1.5431,-1.5508;3.4469,-.8835,.3918;3.0859,.8965,-1.2217;3.9169,.1864,-.3618;-.0418,1.0415,.9412;-.37,3.3062,1.569;-1.7882,4.2186,1.0353;-1.9485,3.0561,2.3448;-3.6085,1.4497,-.6514;-3.7341,3.0464,.069;-3.7568,1.6209,1.1112;-.0911,2.7234,-.9294;-1.6144,3.5216,-1.3371;-1.3624,1.8315,-1.7861;-.3855,-1.8242,-1.3213;-1.4575,1.0091,2.7534;-3.3192,-1.2596,1.5545;1.0931,1.0636,-1.9913;-4.8148,-1.8009,-2.3616;4.1015,-1.4277,1.0592;3.4714,1.723,-1.8046;-5.3311,-2.0695,.1551; 0.4299605 0.1514252 0.1317257 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 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= 586 RedAO= T EigKep= 1.00D-06 NBF= 586 NBsUse= 583 1.00D-06 EigRej= 8.76D-07 NBFU= 583 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= 599 599 599 599 599 MxSgAt= 39 MxSgA2= 39. 1 -6.74061922e+00 -1.32122437e+00 -3.85427762e-02 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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005097308 -0.005718945 0.013340161 0.014658726 0.003223762 -0.000304318 -0.005917531 0.003529131 0.012801524 0.008094006 0.006739221 0.004169859 0.006101091 -0.006861965 -0.016735664 -0.011900290 -0.001920458 0.004072595 -0.000732929 0.001986227 -0.001649740 0.008332864 -0.003182894 -0.009685323 0.001054722 0.005036987 0.001360921 -0.005981545 -0.000595624 -0.000944818 0.002633422 -0.001413282 -0.005298655 0.004486151 0.000607554 0.000568544 0.001029766 -0.001961775 -0.001774069 -0.003066967 -0.001298491 -0.001023033 -0.000797549 0.007605814 0.013975976 0.003403326 0.002556763 -0.005602675 -0.002084885 0.001440921 -0.005240049 -0.010796127 -0.009342151 -0.006399847 0.003234659 -0.000714069 0.004314737 0.000516284 0.001695955 -0.004802837 -0.007125461 -0.001558481 0.000283313 -0.001312368 -0.000096575 0.001508677 0.001782487 -0.000364499 0.000316819 -0.000559090 0.000483374 -0.001475577 -0.000885305 -0.000753782 0.001757228 0.000658177 -0.001720154 0.000365164 0.000077739 0.001257332 -0.001019300 0.000626338 -0.000439603 0.002008784 0.001154730 0.000182670 0.000683676 -0.001068022 0.001170932 -0.000816729 -0.000374403 -0.001221103 0.000487939 -0.000649425 -0.000271850 0.000461092 -0.000229031 0.001615860 0.000867118 0.001503906 0.000602983 -0.001264598 -0.000552670 -0.000065980 -0.000104674 -0.000128020 -0.000043211 -0.000097656 0.000288437 0.000073994 0.000356107 0.000996967 0.000273905 -0.000367484 -0.001374871 -0.000538493 0.000906811 0.016735664 0.004518106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.45578372569 -1742.45865385018 -0.002870124491 -1742.45861975726 0.000034092920 -1742.45873473200 -0.000114974736 -1742.45873829317 -0.000003561172 -1742.45873869584 -0.000000402672 -1742.45873873966 -0.000000043818 -1742.45873874824 -0.000000008585 -1742.45873874873 -0.000000000491 -1742.45873874868 0.000000000052 -1742.45873874883 -0.000000000149 -1742.45873874883 0.000000000001 -1742.45873875 12 1.736615442153e+03 -8.027992317716e+03 2.573546237091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414829134 LenY= 1414460078 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) -101.57446 -101.57087 -19.14848 -14.46918 -14.44131 -14.39927 -10.31520 -10.29285 -10.26002 -10.25675 -10.25543 -10.25067 -10.21937 -10.21884 -10.20724 -10.20306 -10.20042 -10.19660 -10.16282 -10.16233 -10.16074 -9.48986 -9.48611 -7.25426 -7.25057 -7.24478 -7.24425 -7.24100 -7.24052 -1.17375 -1.06000 -1.01250 -0.93568 -0.92580 -0.90100 -0.86016 -0.84302 -0.82575 -0.77882 -0.76444 -0.72946 -0.71024 -0.70390 -0.69665 -0.69256 -0.65984 -0.64391 -0.62398 -0.59276 -0.57747 -0.55643 -0.55302 -0.53713 -0.52871 -0.51858 -0.51446 -0.50263 -0.49016 -0.47945 -0.46916 -0.45677 -0.45325 -0.44314 -0.43629 -0.42791 -0.41093 -0.39823 -0.39405 -0.39115 -0.38685 -0.38652 -0.38272 -0.37445 -0.37333 -0.35941 -0.34751 -0.34467 -0.34172 -0.33859 -0.33406 -0.33222 -0.30805 -0.29269 -0.27811 -0.26412 -0.07275 -0.04595 -0.04460 -0.03412 -0.02833 -0.01198 -0.00828 -0.00102 0.00686 0.01031 0.01271 0.02228 0.02526 0.02717 0.03113 0.03605 0.03732 0.04270 0.04852 0.05012 0.05589 0.05724 0.06138 0.06847 0.07054 0.07441 0.07669 0.08227 0.08454 0.09173 0.09202 0.09467 0.10035 0.10351 0.10754 0.10924 0.11198 0.11260 0.11826 0.12089 0.12151 0.12416 0.12685 0.13466 0.13587 0.14011 0.14259 0.14728 0.14937 0.15181 0.15552 0.15748 0.16353 0.16720 0.16815 0.16964 0.17480 0.17591 0.17812 0.18024 0.18063 0.18223 0.18891 0.19046 0.19547 0.19970 0.20035 0.20129 0.20522 0.20917 0.21057 0.21229 0.21465 0.21672 0.22097 0.22710 0.22980 0.23199 0.23522 0.23954 0.24132 0.24240 0.24529 0.24629 0.25167 0.25424 0.25752 0.26062 0.26416 0.26918 0.27090 0.27188 0.27631 0.27877 0.28507 0.28890 0.29345 0.29493 0.29868 0.30308 0.30494 0.30971 0.31426 0.31913 0.32788 0.33082 0.33484 0.33642 0.34415 0.34950 0.35268 0.35699 0.36093 0.36913 0.38505 0.38536 0.39002 0.39960 0.40789 0.41463 0.41964 0.42202 0.43428 0.44145 0.44397 0.45189 0.45394 0.46109 0.46544 0.47546 0.48136 0.49428 0.50101 0.50790 0.51476 0.51674 0.52252 0.53740 0.53898 0.55525 0.55634 0.56048 0.56763 0.57948 0.58246 0.58490 0.58790 0.59005 0.59576 0.60452 0.60631 0.60911 0.61196 0.62131 0.63152 0.63667 0.64362 0.64992 0.65148 0.65502 0.66318 0.66779 0.66966 0.67663 0.68055 0.68768 0.68936 0.69377 0.70042 0.70471 0.70826 0.71135 0.71447 0.71771 0.72497 0.72868 0.74007 0.75393 0.75637 0.75896 0.76099 0.77290 0.77727 0.78971 0.79183 0.80605 0.80984 0.82098 0.82813 0.82961 0.83345 0.83802 0.84589 0.85249 0.85715 0.86022 0.86974 0.87235 0.88280 0.88653 0.89588 0.90020 0.90393 0.91142 0.91312 0.92409 0.92534 0.92984 0.94033 0.95005 0.96207 0.96710 0.97042 0.97358 0.99041 0.99159 1.00499 1.01828 1.02014 1.02221 1.03758 1.06050 1.06515 1.07225 1.08676 1.09111 1.10072 1.10424 1.12761 1.13865 1.14460 1.14997 1.16826 1.18473 1.19519 1.20181 1.21195 1.22737 1.23448 1.23994 1.25096 1.25626 1.26122 1.27124 1.29691 1.31641 1.32183 1.32436 1.33046 1.34109 1.38497 1.38905 1.40862 1.43037 1.44426 1.45608 1.46529 1.47650 1.48096 1.49309 1.49987 1.50968 1.51523 1.51864 1.53588 1.54381 1.55366 1.55556 1.56842 1.57171 1.57673 1.58356 1.59956 1.60837 1.61200 1.61270 1.61989 1.62646 1.63551 1.64831 1.65952 1.66976 1.67564 1.69055 1.69458 1.69722 1.70981 1.71741 1.72767 1.73359 1.74024 1.75232 1.75446 1.76410 1.77792 1.78257 1.78797 1.79984 1.80582 1.82316 1.83111 1.84347 1.85820 1.86132 1.86687 1.87979 1.88627 1.90023 1.91043 1.92636 1.93820 1.94968 1.95998 1.97337 1.97830 1.99291 2.00216 2.01572 2.01943 2.02107 2.03450 2.04313 2.04900 2.06609 2.08004 2.08586 2.10935 2.12436 2.13819 2.14436 2.15294 2.17090 2.18982 2.20165 2.20923 2.23182 2.24250 2.24481 2.24845 2.26207 2.27006 2.28623 2.30147 2.32233 2.33256 2.35650 2.36782 2.38587 2.40282 2.41108 2.42102 2.43800 2.45095 2.45986 2.46679 2.48033 2.48551 2.50147 2.50805 2.52092 2.52878 2.53287 2.53521 2.54465 2.55512 2.56380 2.56933 2.57479 2.57922 2.58568 2.59668 2.61463 2.62038 2.63838 2.64659 2.66459 2.67490 2.68496 2.69520 2.70959 2.71447 2.72376 2.72940 2.74546 2.75404 2.76303 2.77298 2.77740 2.78304 2.79004 2.81282 2.81845 2.82343 2.83827 2.84382 2.84966 2.85857 2.86604 2.88002 2.88677 2.90324 2.90552 2.91954 2.92929 2.93237 2.97069 3.01146 3.03325 3.04342 3.06166 3.07471 3.10641 3.11715 3.13744 3.14729 3.16457 3.16840 3.17642 3.18762 3.23138 3.24503 3.28316 3.29254 3.33077 3.34958 3.37757 3.43353 3.47682 3.48431 3.49927 3.53692 3.56513 3.59400 3.65285 3.66576 3.68752 3.75247 3.78860 3.78889 3.79685 3.81014 3.82640 3.82786 3.83765 3.84694 3.85558 3.87463 3.88339 3.95048 4.00543 4.02974 4.05948 4.12699 4.15291 4.16642 4.25858 4.31398 4.31939 4.41829 4.57747 4.76685 4.82972 4.89460 5.08191 5.15317 5.45447 5.47994 5.69164 9.77553 9.81239 23.47972 23.71461 23.82058 23.82947 23.87877 23.91763 23.92478 23.93715 23.98079 24.00482 24.01045 24.02860 24.07719 24.16040 24.28357 25.82415 25.90002 26.11148 26.29268 26.59257 26.74881 35.47303 35.51817 35.65198 49.94345 215.76718 215.81162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.308491 0.382854 -0.310235 0.326337 -0.104401 -0.167337 0.421888 -0.305009 -0.455805 -0.667438 -0.615109 -0.703716 -0.676180 0.689624 0.192455 -0.025655 -0.395667 0.081908 -0.320708 -0.753623 0.479626 0.192586 0.157818 0.166633 0.157026 0.153787 0.169198 0.173612 0.160619 0.165304 0.153873 0.210901 0.317714 0.242151 0.179333 0.218968 0.197406 0.184005 0.416767 1.00000 -6.83752130e+00 -1.17795718e+00 -1.43633230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.1329 -3.3582 -0.0980 17.4592 -64.1096 -116.2265 -127.7138 29.2861 0.5883 3.9697 38.5737 -13.5432 -25.0305 29.2861 0.5883 3.9697 -423.4571 -21.8633 23.4584 -83.4588 -164.5531 -12.3801 -34.2196 -0.7404 -1.2046 -24.3652 -5809.2690 -2288.9604 -900.4342 791.2496 187.6041 158.8123 -2.4126 1.1504 38.2085 -1268.2576 -1255.3771 -508.9360 30.7275 7.1171 69.8185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)