Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization prochloraz CONF266 gas EM64L-G16RevC.01 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0677,1.7331,.2056;1.8527,-3.4786,-.7662;6.039,-.1231,-.596;.2849,-1.0785,-.1626;-2.8058,1.3027,-1.6054;-2.4048,-.2317,.0129;-2.9932,1.9807,.5544;-3.9503,3.757,1.4453;-2.754,-.7827,1.3167;-1.9313,-1.1744,-.9868;-4.0447,-1.596,1.2986;-.4844,-.9385,-1.356;-2.7347,1.0012,-.4382;-5.2687,-.782,.907;1.6024,-.8508,-.2907;-2.2705,2.2886,1.6875;-3.979,2.9198,.4568;2.1349,.4263,-.1304;2.4862,-1.8921,-.5644;-2.8821,3.383,2.2128;3.4964,.6631,-.2173;3.8517,-1.6839,-.6554;4.3422,-.4004,-.4837;-1.9178,-1.3977,1.6536;-2.8581,.0189,2.043;-2.5384,-1.1277,-1.8919;-2.0365,-2.1813,-.5818;-4.1797,-2.0089,2.3017;-3.942,-2.4586,.6342;-.1741,-1.6782,-2.1019;-.3499,.0566,-1.7884;-5.2087,-.424,-.1216;-6.1753,-1.3818,.9826;-5.3944,.0866,1.5554;-1.3879,1.746,1.9792;-4.6858,2.9186,-.358;-2.6044,3.9289,3.1002;3.8864,1.6617,-.0833;4.5174,-2.5092,-.8621; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940644/Gau-18141.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940644/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF266/opt-b3lyp #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 prochloraz CONF266 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 -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 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7203 1.7202 1.7229 1.4268 1.3431 1.2076 1.458 1.4534 1.3536 1.4183 1.3788 1.3651 1.2957 1.3676 1.5256 1.0913 1.0867 1.5119 1.0909 1.0903 1.5212 1.0932 1.0937 1.0953 1.0933 1.0907 1.0896 1.0912 1.393 1.3929 1.3593 1.0763 1.0786 1.3847 1.3843 1.0782 1.3847 1.0804 1.3848 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.6232 116.615 125.7234 116.1657 129.3378 123.8292 106.4771 105.5877 113.1714 107.7858 109.9869 110.5816 108.6753 106.4255 112.2423 111.1994 108.1876 108.8609 109.0941 107.105 113.4893 107.1491 110.3799 109.8136 109.9531 105.73 107.2448 110.5276 110.7167 109.3945 110.8726 108.0903 124.3251 119.5567 116.1146 111.9665 110.9206 111.4458 106.9712 107.7867 107.5212 121.2912 120.9561 117.742 105.163 122.6802 132.074 111.9641 121.7649 126.2656 118.8049 119.4915 121.6981 118.6105 119.6237 121.7577 110.7811 121.6393 127.5767 118.7717 120.3463 120.8814 118.7313 120.3689 120.8989 119.3706 119.3382 121.2905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -177.5705 63.2529 -56.4895 89.0971 -92.1218 -71.9477 50.6598 166.2968 93.5018 -143.8907 -28.2537 -114.0399 123.7363 6.3819 79.0954 -43.1285 -160.4828 -156.615 24.0753 8.8922 -170.4175 -132.7546 46.59 39.4401 -141.2153 174.2115 -2.846 0.9677 -176.0898 -175.3923 5.4058 -1.6808 179.1173 1.6333 -179.2083 -0.9804 178.4452 -61.9511 176.6569 61.9927 177.0089 55.6169 -59.0473 60.5372 -60.8548 -175.519 59.5271 179.4299 -61.4555 -176.9303 -57.0274 62.0872 -60.3685 59.5344 178.6489 65.0084 -175.576 -55.8108 -175.1033 -55.6877 64.0775 -59.1673 60.2483 -179.9865 -1.2912 177.8495 179.8898 -0.9695 1.1607 -177.7941 179.9838 1.0291 -0.0211 -179.4041 176.6419 -2.7411 179.7754 -0.4899 0.6405 -179.6248 -179.7009 0.6348 -0.7564 179.5792 179.9656 -0.3428 0.2324 179.924 -179.9092 0.3991 -0.2467 -179.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2408.6822452233 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= 626 RedAO= T EigKep= 1.26D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.48D-07 NBFU= 624 Berny optimization. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00294 0.00433 0.00494 0.00575 0.01084 0.01333 0.01664 0.01854 0.02186 0.02243 0.02265 0.02276 0.02291 0.02291 0.02294 0.02300 0.02308 0.02315 0.02469 0.02495 0.02720 0.03050 0.03504 0.03631 0.04179 0.04400 0.04876 0.04975 0.05185 0.05400 0.05561 0.05589 0.05742 0.05822 0.07252 0.08460 0.09351 0.09604 0.11181 0.12297 0.12974 0.13066 0.14041 0.15349 0.15977 0.15997 0.16000 0.16003 0.16006 0.16030 0.16052 0.19229 0.21809 0.22159 0.22770 0.23289 0.23510 0.23664 0.24141 0.24443 0.24531 0.24810 0.24979 0.25000 0.25012 0.25559 0.25862 0.28676 0.29657 0.30246 0.30560 0.32340 0.33375 0.33548 0.34143 0.34430 0.34441 0.34484 0.34647 0.34701 0.34710 0.34772 0.34792 0.34949 0.35096 0.35954 0.35998 0.36086 0.36176 0.36247 0.36641 0.37025 0.39691 0.41211 0.42837 0.43835 0.44244 0.45606 0.46736 0.47821 0.48059 0.48386 0.49438 0.50968 0.51860 0.53727 0.58339 0.59688 0.69129 1.02482 -6.42052818e-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 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 3.30573 3.30680 3.31333 2.73388 2.56843 2.30083 2.78339 2.77442 2.57248 2.70699 2.63074 2.60389 2.46978 2.61266 2.90172 2.06511 2.05370 2.86565 2.06482 2.05930 2.89306 2.07046 2.06996 2.06959 2.06422 2.06644 2.06449 2.06750 2.64936 2.64855 2.58108 2.03248 2.03776 2.62791 2.62766 2.03877 2.62704 2.04246 2.62714 2.04239 2.01030 2.04061 2.19433 2.01777 2.26027 2.15874 1.85696 1.84236 1.97013 1.87395 1.90600 1.93800 1.90021 1.87288 1.95358 1.92713 1.88430 1.90111 1.90199 1.89469 1.97254 1.87165 1.92137 1.92182 1.91935 1.85278 1.86804 1.91016 1.91855 1.92106 1.93520 1.91038 2.16576 2.08614 2.03111 1.94311 1.93773 1.94017 1.87610 1.88014 1.88381 2.11862 2.11315 2.05054 1.83827 2.12788 2.31574 1.95315 2.11445 2.21557 2.07818 2.07844 2.12656 2.07564 2.07972 2.12781 1.93359 2.11961 2.22989 2.07022 2.10121 2.11176 2.06924 2.10221 2.11174 2.08083 2.08037 2.12199 -3.04326 1.15850 -0.94018 1.55295 -1.63502 -1.22573 0.91584 2.94119 1.64042 -2.50119 -0.47584 -2.09299 2.06909 0.00030 1.29597 -0.82514 -2.89393 -2.71977 0.44168 0.14955 -2.97219 -2.33791 0.78478 0.65677 -2.50372 3.03139 -0.06192 0.01711 -3.07621 -3.05205 0.09461 -0.02847 3.11820 0.02698 -3.12005 -0.01547 3.11305 -1.07497 3.08706 1.07877 3.10282 0.98167 -1.02663 1.04457 -1.07659 -3.08488 1.09782 -3.11099 -0.99463 -3.04935 -0.97497 1.14139 -0.98508 1.08930 -3.07753 1.10010 -3.09353 -0.99620 -3.09047 -1.00092 1.09641 -1.05474 1.03481 3.13214 -0.04725 3.09107 3.13911 -0.00576 0.04944 -3.08845 -3.13677 0.00852 -0.00152 -3.12900 3.08433 -0.04316 3.13937 -0.00084 0.00105 -3.13915 3.13884 -0.00116 -0.00647 3.13673 -3.14008 0.00120 0.00012 3.14141 -3.14047 0.00143 -0.00049 3.14142 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -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 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-0.00006 -0.00006 -0.00010 -0.00011 -0.00000 -0.00004 -0.00005 0.00007 0.00003 0.00010 0.00002 -0.00003 0.00004 -0.00001 -0.00009 0.00004 -0.00005 -0.00012 -0.00004 0.00000 0.00008 -0.00003 0.00013 -0.00013 0.00002 -0.00015 -0.00003 -0.00005 0.00007 0.00021 0.00008 -0.00030 -0.00010 0.00004 0.00002 0.00002 0.00008 0.00005 0.00006 0.00010 0.00007 0.00008 0.00027 0.00024 0.00024 0.00031 0.00028 0.00029 0.00026 0.00023 0.00024 0.00002 0.00005 0.00002 0.00005 0.00007 0.00005 0.00005 0.00007 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00003 0.00027 0.00005 0.00009 -0.00013 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00009 -0.00004 0.00001 0.00002 0.00003 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00007 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00006 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00018 -0.00018 -0.00021 -0.00052 -0.00051 -0.00055 -0.00027 -0.00019 -0.00018 0.00003 0.00011 0.00011 0.00032 0.00034 -0.00001 0.00001 -0.00036 -0.00038 -0.00012 -0.00014 0.00007 0.00027 -0.00014 0.00006 -0.00031 -0.00011 -0.00011 0.00009 0.00030 0.00009 -0.00040 -0.00016 0.00013 0.00009 0.00010 0.00015 0.00011 0.00012 0.00016 0.00013 0.00013 0.00008 0.00008 0.00014 0.00001 0.00000 0.00006 0.00003 0.00003 0.00009 0.00032 0.00032 0.00031 0.00036 0.00036 0.00035 0.00034 0.00034 0.00033 -0.00001 0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00033 0.00008 0.00010 -0.00016 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 3.30573 3.30680 3.31334 2.73397 2.56839 2.30084 2.78340 2.77446 2.57248 2.70696 2.63075 2.60389 2.46976 2.61267 2.90167 2.06511 2.05370 2.86565 2.06481 2.05929 2.89307 2.07046 2.06996 2.06958 2.06422 2.06644 2.06449 2.06750 2.64938 2.64856 2.58107 2.03248 2.03776 2.62791 2.62767 2.03877 2.62705 2.04246 2.62714 2.04238 2.01029 2.04056 2.19431 2.01775 2.26030 2.15874 1.85695 1.84236 1.97012 1.87392 1.90602 1.93802 1.90023 1.87285 1.95358 1.92710 1.88430 1.90107 1.90206 1.89470 1.97254 1.87167 1.92137 1.92184 1.91933 1.85276 1.86806 1.91012 1.91851 1.92111 1.93518 1.91041 2.16575 2.08614 2.03112 1.94313 1.93772 1.94019 1.87610 1.88013 1.88380 2.11865 2.11315 2.05050 1.83827 2.12787 2.31574 1.95317 2.11445 2.21556 2.07818 2.07843 2.12657 2.07564 2.07971 2.12783 1.93359 2.11960 2.22991 2.07021 2.10122 2.11176 2.06923 2.10221 2.11174 2.08083 2.08037 2.12199 -3.04325 1.15846 -0.94020 1.55296 -1.63503 -1.22591 0.91567 2.94098 1.63990 -2.50170 -0.47639 -2.09326 2.06890 0.00012 1.29600 -0.82503 -2.89382 -2.71945 0.44202 0.14953 -2.97218 -2.33828 0.78440 0.65665 -2.50386 3.03146 -0.06165 0.01697 -3.07615 -3.05236 0.09450 -0.02857 3.11829 0.02728 -3.11996 -0.01586 3.11289 -1.07484 3.08715 1.07886 3.10297 0.98178 -1.02651 1.04474 -1.07646 -3.08475 1.09790 -3.11091 -0.99449 -3.04934 -0.97497 1.14146 -0.98505 1.08933 -3.07744 1.10042 -3.09321 -0.99589 -3.09011 -1.00056 1.09677 -1.05441 1.03515 3.13247 -0.04727 3.09108 3.13912 -0.00571 0.04945 -3.08846 -3.13679 0.00848 -0.00119 -3.12893 3.08442 -0.04331 3.13937 -0.00084 0.00103 -3.13919 3.13884 -0.00115 -0.00644 3.13675 -3.14010 0.00121 0.00011 3.14142 -3.14045 0.00143 -0.00047 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001651 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.796721e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7493 1.7499 1.7533 1.4467 1.3592 1.2175 1.4729 1.4682 1.3613 1.4325 1.3921 1.3779 1.307 1.3826 1.5355 1.0928 1.0868 1.5164 1.0927 1.0897 1.5309 1.0956 1.0954 1.0952 1.0923 1.0935 1.0925 1.0941 1.402 1.4016 1.3658 1.0755 1.0783 1.3906 1.3905 1.0789 1.3902 1.0808 1.3902 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.1819 116.9181 125.7256 115.6095 129.5037 123.6868 106.3961 105.5596 112.8802 107.3695 109.2056 111.0391 108.8743 107.3083 111.9321 110.4164 107.9623 108.9254 108.976 108.5578 113.0183 107.2376 110.0862 110.1123 109.9708 106.1564 107.0309 109.4442 109.925 110.0684 110.8787 109.4569 124.0891 119.5271 116.3741 111.3322 111.0236 111.1636 107.4926 107.7238 107.9345 121.3879 121.0743 117.487 105.3251 121.9185 132.6821 111.9075 121.149 126.9428 119.0711 119.086 121.8427 118.9256 119.1594 121.9147 110.7868 121.4449 127.7634 118.6147 120.3904 120.9949 118.5585 120.4476 120.9938 119.2228 119.1964 121.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 -174.3662 66.377 -53.8683 88.9772 -93.6796 -70.2292 52.4738 168.5179 93.9891 -143.3079 -27.2639 -119.9192 118.5502 0.0172 74.2536 -47.2769 -165.81 -155.8313 25.3064 8.5683 -170.2939 -133.9526 44.9645 37.6302 -143.4526 173.6861 -3.5479 0.9802 -176.2538 -174.8697 5.4208 -1.631 178.6596 1.5456 -178.7656 -0.8863 178.3647 -61.591 176.8755 61.8087 177.7788 56.2453 -58.8215 59.8497 -61.6838 -176.7506 62.9004 -178.2464 -56.9879 -174.7147 -55.8615 65.397 -56.441 62.4123 -176.3292 63.0311 -177.2464 -57.0781 -177.071 -57.3485 62.8198 -60.4324 59.2901 179.4584 -2.7074 177.105 179.8577 -0.3298 2.8329 -176.955 -179.7237 0.4884 -0.087 -179.2787 176.7189 -2.4728 179.8729 -0.0479 0.0604 -179.8603 179.842 -0.0662 -0.3706 179.7212 -179.9134 0.069 0.0069 179.9892 -179.9355 0.0821 -0.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496172950 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 0 360.5383999999998 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4.527979 4.544635 2.500913 2.510709 6.742046 6.539105 1.762801 0.000000 6.728483 8.656873 11.726717 6.152725 4.282449 3.396361 3.279795 4.081827 2.802400 4.486537 2.179497 5.818123 3.471727 1.094072 7.390932 3.895263 3.462313 7.744802 8.549258 4.309076 9.105042 9.806712 10.033470 3.798748 2.589720 4.581580 4.633051 2.538276 3.080873 6.633601 6.008991 1.766690 1.768224 0.000000 2.958726 6.874276 8.097978 3.999938 3.912484 2.970608 2.162889 3.319950 2.946943 4.223286 4.337224 4.427047 2.879126 4.773876 4.617651 1.075543 3.241985 4.309099 5.962741 2.239226 5.445751 6.844652 6.604861 3.186562 2.269701 4.988685 4.713375 4.706579 5.104876 5.515659 4.276412 4.852215 5.834523 4.391495 0.000000 5.665743 9.212298 10.942678 6.383660 2.768377 3.940071 2.144446 2.136587 4.556436 5.001985 4.944394 5.731338 2.745253 4.053230 7.248728 3.243814 1.078337 7.090763 8.577499 3.197158 8.266715 9.588503 9.430528 5.554399 4.217031 4.854628 5.824586 5.716203 5.608867 6.607128 5.246512 3.467276 4.847564 3.601831 4.218615 0.000000 5.010744 9.611038 10.127325 6.714926 5.432635 5.223796 3.248646 2.152142 5.092618 6.623918 6.073399 6.965590 4.627569 5.939702 7.228183 2.198715 3.165543 6.642259 8.590136 1.078871 7.548693 9.328342 8.847291 5.596935 4.110883 7.156614 7.193647 6.287790 7.053462 8.057898 6.604511 6.067333 6.863044 5.110669 2.756625 4.184033 0.000000 2.850866 5.613940 2.867023 4.555193 6.690455 6.530785 6.743484 8.003225 7.254679 6.543986 8.734428 5.277082 6.527472 9.503003 3.416886 6.299355 7.744131 2.150059 3.864061 7.152666 1.080823 3.407381 2.155979 6.887514 7.290352 7.261697 7.071164 9.277015 8.928600 5.694085 4.842896 9.220386 10.551893 9.530609 5.613268 8.392057 7.388274 0.000000 5.614553 2.853811 2.866437 4.551745 8.176485 7.410614 8.841120 10.732574 7.987559 6.660501 9.115244 5.317649 8.038678 10.256077 3.417326 8.709205 10.108884 3.865249 2.150510 9.931888 3.407330 1.080785 2.155984 7.267233 8.523440 7.336636 6.661390 9.585698 8.826092 4.990725 5.589361 10.032097 11.093292 10.693917 7.873516 10.595695 10.384552 4.302685 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5226,-1.8943,-.0369;3.045,2.9178,-.1692;5.9377,-1.6662,-.068;.7081,1.08,-.1773;-2.5076,-.0681,2.1239;-2.1448,.9724,.1291;-3.2893,-1.1052,.2352;-4.7427,-2.7714,-.0142;-2.6536,1.3439,-1.2023;-1.2812,1.9475,.8064;-3.6983,2.4681,-1.1498;.0943,1.3795,1.098;-2.6268,-.031,.9127;-4.9484,2.0869,-.3526;1.9089,.4471,-.1068;-2.9116,-1.7942,-.914;-4.3902,-1.7631,.739;1.9959,-.9516,-.0669;3.1097,1.1696,-.1268;-3.819,-2.807,-1.0423;3.2204,-1.6105,-.0543;4.3482,.5375,-.1182;4.385,-.8518,-.0811;-1.7938,1.6353,-1.8105;-3.1,.4708,-1.6708;-1.7365,2.2728,1.7449;-1.1758,2.8136,.1536;-3.9695,2.7078,-2.184;-3.2517,3.3774,-.7332;.7015,2.1197,1.63;.0207,.47,1.6985;-4.7076,1.8935,.6964;-5.6887,2.8899,-.3769;-5.4161,1.1851,-.7587;-2.0356,-1.5244,-1.4767;-4.867,-1.4365,1.6494;-3.8565,-3.5676,-1.8065;3.2601,-2.6902,-.0257;5.2596,1.118,-.1386; 0.3571053 0.1108983 0.0907453 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= 629 628 628 629 629 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= 626 RedAO= T EigKep= 1.30D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.01D-07 NBFU= 624 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= 629 628 629 629 629 MxSgAt= 39 MxSgA2= 39. 1 9.62481518e-01 1.55752822e+00 -6.71162566e-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 28 29 30 31 32 33 34 35 36 37 38 39 17 17 17 8 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 -0.008595675 0.011589419 0.002827571 -0.004437503 -0.013949227 -0.002196492 0.014358381 0.002368092 -0.001005417 -0.008582477 -0.003436051 0.008445561 -0.000306519 0.003669164 -0.016801824 0.001055501 -0.000465662 0.000561287 0.001226637 -0.002972197 -0.001057602 -0.007963650 0.012108260 0.004793130 0.001510802 -0.001451137 0.008721779 -0.000552715 -0.007780619 -0.004698839 -0.001063697 -0.003981516 0.001102250 -0.004396138 0.001114711 -0.009872417 0.000322194 -0.002954156 0.005236830 -0.003706698 0.001377377 -0.000909941 0.005846694 0.001459166 -0.002835972 0.009678961 -0.003121475 0.006449141 -0.010855909 -0.000395668 -0.012137901 0.004629426 -0.002511837 0.000442962 0.003654603 0.003826363 0.001715551 0.005589265 0.004301589 0.011080314 0.001935799 0.004811642 0.000076809 0.003335095 -0.003892846 -0.001505050 -0.006386541 -0.001083720 0.000834944 0.001463424 -0.000534501 -0.000427791 -0.000239496 0.000814130 -0.000658273 -0.000913543 0.001943737 -0.000667532 0.001085547 0.000151001 0.000846233 -0.000071623 -0.000643072 0.001792773 0.000350748 -0.000846487 -0.001111755 0.001236314 -0.001297460 0.000625732 0.000074554 0.001396705 0.001770718 0.001092681 0.000945259 -0.001754900 -0.001784688 -0.001345277 0.000166206 0.000222501 0.001745734 0.001095862 -0.000338191 -0.000500988 -0.000989187 0.000737586 -0.000943376 -0.000626758 0.000297406 0.000439346 0.000540900 0.000142516 0.000466834 0.000130283 0.000348428 -0.000421257 0.000000816 0.016801824 0.004647676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88479206225 -2276.88479446531 -0.000002403065 -2276.88479447701 -0.000000011696 -2276.88479449096 -0.000000013948 -2276.88479449424 -0.000000003281 -2276.88479449460 -0.000000000358 -2276.88479449481 -0.000000000217 -2276.88479449478 0.000000000030 -2276.88479449491 -0.000000000125 -2276.88479449486 0.000000000050 -2276.88479449 10 2.269951186770e+03 -1.015938251126e+04 3.216760364539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT142078.100S Thu Dec 9 11:48:13 2021 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 Cl O 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 0.552353 0.357747 0.397073 0.055427 -0.246244 0.203285 0.098634 -0.120040 -0.120841 -0.372110 -0.349972 -0.331598 -0.276424 -0.467875 -1.812761 0.043233 0.048795 -0.125309 0.479735 -0.524526 -0.498754 -0.321773 0.681441 0.189027 0.169429 0.196989 0.182438 0.150687 0.135651 0.169745 0.195011 0.156862 0.151052 0.155430 0.185543 0.144890 0.128395 0.169782 0.169573 -0.00000 -101.57914 -101.57801 -101.57518 -19.17227 -19.11477 -14.38656 -14.36911 -14.30416 -10.32751 -10.27579 -10.27150 -10.27112 -10.26986 -10.24864 -10.23422 -10.23159 -10.22703 -10.22047 -10.22015 -10.21160 -10.19575 -10.19012 -10.17408 -9.49369 -9.49276 -9.48969 -7.25849 -7.25755 -7.25446 -7.24851 -7.24796 -7.24754 -7.24699 -7.24443 -7.24410 -1.09515 -1.08665 -1.02247 -0.96751 -0.93804 -0.90138 -0.89589 -0.89182 -0.83730 -0.81249 -0.79149 -0.76939 -0.76138 -0.74918 -0.71877 -0.68647 -0.64592 -0.64152 -0.62683 -0.62214 -0.60741 -0.57951 -0.57224 -0.54875 -0.54450 -0.52285 -0.51253 -0.49029 -0.48986 -0.48605 -0.47412 -0.46996 -0.46425 -0.45955 -0.45894 -0.44705 -0.43977 -0.43318 -0.43109 -0.42409 -0.42304 -0.41832 -0.41005 -0.39756 -0.38997 -0.38724 -0.37755 -0.37531 -0.37128 -0.35955 -0.34402 -0.34353 -0.33297 -0.32818 -0.31746 -0.30648 -0.28925 -0.28233 -0.27830 -0.27217 -0.26644 -0.24702 -0.05712 -0.05008 -0.03645 -0.03023 -0.01048 -0.00184 0.00274 0.00769 0.00963 0.01422 0.01822 0.01973 0.02721 0.02830 0.03467 0.03845 0.03901 0.04003 0.04683 0.04825 0.05167 0.05403 0.05943 0.06205 0.06701 0.07058 0.07390 0.07551 0.07722 0.07840 0.08375 0.08867 0.09059 0.09513 0.09593 0.09779 0.10156 0.10631 0.10791 0.11123 0.11358 0.11656 0.12148 0.12399 0.12713 0.12753 0.13036 0.13393 0.13474 0.13950 0.14267 0.14983 0.15046 0.15364 0.15755 0.15946 0.16392 0.16811 0.17062 0.17210 0.17395 0.17686 0.17896 0.18192 0.18394 0.18503 0.19012 0.19595 0.19647 0.19912 0.20240 0.20467 0.20652 0.20876 0.21146 0.21336 0.21523 0.22048 0.22100 0.22416 0.22485 0.22967 0.23180 0.23567 0.23796 0.24314 0.24514 0.24628 0.24997 0.25293 0.25728 0.25846 0.26015 0.26233 0.26506 0.27082 0.27436 0.27877 0.27914 0.28147 0.28503 0.28766 0.29120 0.29518 0.29778 0.30682 0.31211 0.31381 0.31500 0.31977 0.32186 0.32418 0.33422 0.33865 0.34346 0.34757 0.35016 0.35367 0.35936 0.37112 0.37564 0.37763 0.38079 0.38792 0.39034 0.39848 0.40451 0.40633 0.41748 0.42051 0.42834 0.43630 0.43982 0.44583 0.44940 0.45042 0.45687 0.46633 0.46897 0.47451 0.48282 0.48497 0.49046 0.49785 0.50457 0.51161 0.51530 0.52644 0.52952 0.54150 0.54238 0.54637 0.55539 0.55686 0.56877 0.57730 0.57819 0.58472 0.59067 0.59855 0.59912 0.60260 0.60859 0.61865 0.62077 0.62616 0.63272 0.63650 0.64097 0.64626 0.65347 0.65815 0.65965 0.66523 0.67404 0.67796 0.68181 0.69117 0.69221 0.69757 0.70039 0.70583 0.70872 0.70949 0.72146 0.72631 0.73014 0.73737 0.74347 0.74669 0.75571 0.76117 0.76686 0.77831 0.78235 0.79690 0.81138 0.81825 0.82380 0.82682 0.82869 0.83483 0.83644 0.83977 0.84457 0.84929 0.85945 0.86039 0.86437 0.87102 0.87397 0.87887 0.88277 0.89916 0.90955 0.91009 0.91919 0.92145 0.92420 0.92893 0.93097 0.93545 0.94835 0.95932 0.95977 0.96835 0.97520 0.98724 0.99741 0.99919 1.00756 1.01270 1.01832 1.01999 1.03066 1.04001 1.05854 1.06296 1.07262 1.08183 1.10335 1.10947 1.11525 1.12954 1.13559 1.14431 1.15326 1.16594 1.17893 1.18494 1.18646 1.19677 1.21589 1.22286 1.22853 1.24478 1.25491 1.25992 1.26550 1.27621 1.28632 1.28968 1.29747 1.29951 1.30563 1.31916 1.32541 1.33747 1.35654 1.36246 1.38625 1.39036 1.39766 1.41798 1.46271 1.47106 1.47959 1.49912 1.50502 1.51100 1.51885 1.53158 1.53981 1.54580 1.55372 1.55502 1.56555 1.56687 1.57036 1.58119 1.59131 1.59564 1.60313 1.61282 1.61416 1.63236 1.64092 1.64867 1.65328 1.66092 1.66837 1.67971 1.68676 1.69175 1.69807 1.70576 1.71499 1.72099 1.72658 1.74243 1.75164 1.75750 1.76461 1.77416 1.78077 1.79394 1.80028 1.81315 1.82679 1.83137 1.83803 1.85060 1.85653 1.86322 1.86623 1.86979 1.88039 1.90195 1.91729 1.92370 1.92920 1.94454 1.94954 1.96238 1.97529 1.98363 2.01619 2.03144 2.04868 2.05005 2.06482 2.07253 2.07864 2.08567 2.11128 2.13200 2.14146 2.14686 2.15285 2.17045 2.20166 2.20841 2.22895 2.24191 2.25704 2.25942 2.26600 2.27095 2.27770 2.28594 2.28765 2.29532 2.31029 2.32360 2.33322 2.34271 2.35546 2.37842 2.39194 2.40843 2.42726 2.43026 2.44824 2.45875 2.46459 2.48542 2.49370 2.50889 2.51411 2.52057 2.53162 2.53325 2.54509 2.55662 2.56659 2.56849 2.57550 2.58557 2.59167 2.60140 2.61648 2.62982 2.63255 2.63816 2.64377 2.65620 2.66917 2.67507 2.68725 2.69190 2.70065 2.71449 2.72130 2.73148 2.73852 2.75493 2.75835 2.76414 2.77188 2.77438 2.79012 2.81731 2.83074 2.84254 2.85318 2.85444 2.85797 2.86608 2.87391 2.88935 2.90818 2.92465 2.94510 2.94600 2.95433 2.96864 2.98709 2.99521 3.00791 3.03032 3.04548 3.06893 3.08632 3.12582 3.13310 3.13930 3.15828 3.17034 3.17517 3.21387 3.24935 3.28270 3.31605 3.33411 3.35574 3.36299 3.36391 3.41222 3.42884 3.45545 3.53259 3.57234 3.59107 3.60016 3.62122 3.63520 3.69728 3.70369 3.76289 3.76936 3.78951 3.79367 3.81075 3.82319 3.83430 3.84679 3.87081 3.94396 3.95618 3.96145 3.99556 4.01781 4.07121 4.07538 4.11106 4.13472 4.18798 4.27195 4.29124 4.50078 4.75030 4.79578 4.80250 4.86514 5.13184 5.16352 5.20100 5.23963 5.30352 5.38700 5.77341 5.80586 9.75808 9.79848 9.86278 23.42335 23.78870 23.83114 23.84389 23.85108 23.86137 23.88330 23.91235 23.94258 23.95007 23.97582 23.99007 24.03175 24.09984 24.17426 25.81349 25.85834 25.94196 26.08608 26.23854 26.38039 26.58925 26.64516 26.90141 35.50662 35.56538 35.67749 49.97117 50.03333 215.74813 215.79651 215.86967 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 Cl O 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 0.587058 0.368802 0.404416 0.037694 -0.238445 0.236472 0.113532 -0.123008 -0.102779 -0.335792 -0.337243 -0.322698 -0.376811 -0.461572 -1.905537 -0.003762 0.054173 -0.070504 0.494894 -0.508931 -0.493050 -0.382960 0.699239 0.186803 0.170805 0.194902 0.179035 0.151720 0.136778 0.172301 0.198161 0.157078 0.151750 0.154711 0.188155 0.147009 0.131804 0.172813 0.172986 -0.00000 7.37579564e-01 1.60193489e+00 -7.39916683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8747 4.0717 -1.8807 4.8611 -170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289 -7.6079 4.3942 3.2137 -17.7277 7.4132 4.1289 97.4064 39.1542 -13.1789 37.4300 102.5005 -7.9534 1.2781 2.1325 -5.5186 -3.1473 -11731.6685 -3223.3963 -746.6797 -422.2693 -51.8530 -215.0672 49.9006 28.5672 7.0199 -2607.1772 -1988.5332 -628.5263 -4.6183 41.9351 16.9659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2276.8847945 2.014E-9 1.041E-5 1.30394,-5.595993,4.2920529,14.5102268,-0.9380479,0.7469715 C01 [X(C15H16Cl3N3O2)] 0.3320602 -1.8621174 0.2827549 0.000006903 -0.000005664 -0.000003348 0.000003352 0.000011328 0.000003497 -0.000009085 -0.000001303 0.000001744 0.000047176 -0.000001896 0.000015809 -0.000000534 -0.000003695 -0.000006626 -0.000010221 0.000014940 -0.000002410 0.000007576 0.000002231 -0.000008237 -0.000026575 -0.000023948 0.000010905 -0.000007785 -0.000008653 -0.000004932 0.000011675 -0.000002355 0.000003106 0.000007790 0.000011188 0.000003196 -0.000026723 -0.000000293 -0.000031783 -0.000000776 -0.000008203 0.000015861 0.000004270 -0.000002738 -0.000004380 -0.000044059 -0.000004733 0.000006198 -0.000020481 -0.000013645 0.000011168 0.000021521 0.000014498 0.000001118 0.000007354 0.000010289 0.000002621 0.000002451 -0.000013994 0.000000329 0.000018108 0.000014502 -0.000024529 -0.000006795 -0.000000270 0.000000675 -0.000000142 0.000006074 0.000001414 0.000013350 -0.000002424 0.000002259 -0.000000569 0.000001766 0.000000083 0.000002080 -0.000001041 0.000003876 0.000003094 -0.000000852 0.000000241 -0.000003285 0.000001830 0.000001058 -0.000001249 -0.000001992 -0.000003297 -0.000000022 -0.000001487 -0.000001249 0.000001610 0.000001915 0.000003385 0.000001914 0.000000500 0.000005613 0.000000059 -0.000000166 -0.000000641 0.000000285 0.000001231 0.000002228 -0.000000936 0.000002157 -0.000002516 -0.000001041 0.000001866 0.000000153 0.000000649 0.000002058 -0.000001817 -0.000000943 0.000001361 -0.000003209 0.000000174 -0.000000122 0.000000349 -0.000000170 -0.000000261 0.000002088 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,1.6834,.3066;2.0036,-3.5084,-.9178;6.0512,.0894,-.667;.3071,-1.1909,-.1498;-2.6971,1.2311,-1.5863;-2.4116,-.2964,.0806;-2.9193,1.9705,.5718;-3.7959,3.8474,1.3838;-2.843,-.8219,1.3872;-1.9495,-1.2762,-.9102;-4.1636,-1.6016,1.3105;-.514,-1.0242,-1.3292;-2.6768,.9485,-.4022;-5.3385,-.7436,.8339;1.6213,-.8843,-.312;-2.2265,2.2586,1.7444;-3.8383,2.9834,.4041;2.0986,.4172,-.1031;2.5592,-1.8722,-.6416;-2.7849,3.4109,2.2198;3.4498,.7289,-.2086;3.9164,-1.5901,-.7508;4.3437,-.2854,-.532;-2.0361,-1.4533,1.7674;-2.9624,.0042,2.0831;-2.5871,-1.2512,-1.7971;-2.0188,-2.2667,-.4611;-4.3668,-1.9954,2.3126;-4.0483,-2.4737,.6579;-.2113,-1.7516,-2.0899;-.3959,-.0131,-1.7252;-5.1792,-.3822,-.1858;-6.2689,-1.3162,.8377;-5.4774,.1292,1.4787;-1.4035,1.6539,2.0818;-4.4934,3.0061,-.4522;-2.5123,3.9599,3.1076;3.7924,1.7401,-.0404;4.6197,-2.3714,-1.0019; Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization prochloraz CONF266 gas EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,1.6834,.3066;2.0036,-3.5084,-.9178;6.0512,.0894,-.667;.3071,-1.1909,-.1498;-2.6971,1.2311,-1.5863;-2.4116,-.2964,.0806;-2.9193,1.9705,.5718;-3.7959,3.8474,1.3838;-2.843,-.8219,1.3872;-1.9495,-1.2762,-.9102;-4.1636,-1.6016,1.3105;-.514,-1.0242,-1.3292;-2.6768,.9485,-.4022;-5.3385,-.7436,.8339;1.6213,-.8843,-.312;-2.2265,2.2586,1.7444;-3.8383,2.9834,.4041;2.0986,.4172,-.1031;2.5592,-1.8722,-.6416;-2.7849,3.4109,2.2198;3.4498,.7289,-.2086;3.9164,-1.5901,-.7508;4.3437,-.2854,-.532;-2.0361,-1.4533,1.7674;-2.9624,.0042,2.0831;-2.5871,-1.2512,-1.7972;-2.0188,-2.2667,-.4611;-4.3668,-1.9954,2.3126;-4.0483,-2.4737,.6579;-.2113,-1.7516,-2.0899;-.3959,-.0131,-1.7252;-5.1792,-.3822,-.1858;-6.2689,-1.3162,.8377;-5.4775,.1292,1.4787;-1.4035,1.6539,2.0818;-4.4934,3.0061,-.4522;-2.5123,3.9599,3.1076;3.7924,1.7401,-.0404;4.6197,-2.3714,-1.0019; Optimization prochloraz CONF266 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF266/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7493 1.7499 1.7533 1.4467 1.3592 1.2175 1.4729 1.4682 1.3613 1.4325 1.3921 1.3779 1.307 1.3826 1.5355 1.0928 1.0868 1.5164 1.0927 1.0897 1.5309 1.0956 1.0954 1.0952 1.0923 1.0935 1.0925 1.0941 1.402 1.4016 1.3658 1.0755 1.0783 1.3906 1.3905 1.0789 1.3902 1.0808 1.3902 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.1819 116.9181 125.7256 115.6095 129.5037 123.6868 106.3961 105.5596 112.8802 107.3695 109.2056 111.0391 108.8743 107.3083 111.9321 110.4164 107.9623 108.9254 108.976 108.5578 113.0183 107.2376 110.0862 110.1123 109.9708 106.1564 107.0309 109.4442 109.925 110.0684 110.8787 109.4569 124.0891 119.5271 116.3741 111.3322 111.0236 111.1636 107.4926 107.7238 107.9345 121.3879 121.0743 117.487 105.3251 121.9185 132.6821 111.9075 121.149 126.9428 119.0711 119.086 121.8427 118.9256 119.1594 121.9147 110.7868 121.4449 127.7634 118.6147 120.3904 120.9949 118.5585 120.4476 120.9938 119.2228 119.1964 121.5808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 -174.3662 66.377 -53.8683 88.9772 -93.6796 -70.2292 52.4738 168.5179 93.9891 -143.3079 -27.2639 -119.9192 118.5502 0.0172 74.2536 -47.2769 -165.81 -155.8313 25.3064 8.5683 -170.2939 -133.9526 44.9645 37.6302 -143.4526 173.6861 -3.5479 0.9802 -176.2538 -174.8697 5.4208 -1.631 178.6596 1.5456 -178.7656 -0.8863 178.3647 -61.591 176.8755 61.8087 177.7788 56.2453 -58.8215 59.8497 -61.6838 -176.7506 62.9004 -178.2464 -56.9879 -174.7147 -55.8615 65.397 -56.441 62.4123 -176.3292 63.0311 -177.2464 -57.0781 -177.071 -57.3485 62.8198 -60.4324 59.2901 179.4584 -2.7074 177.105 179.8577 -0.3298 2.8329 -176.955 -179.7237 0.4884 -0.087 -179.2787 176.7189 -2.4728 179.8729 -0.0479 0.0604 -179.8603 179.842 -0.0662 -0.3706 179.7212 -179.9134 0.069 0.0069 179.9892 -179.9355 0.0821 -0.0278 179.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00256 0.00350 0.00426 0.00445 0.00533 0.00639 0.00765 0.01020 0.01329 0.01393 0.01712 0.01735 0.01926 0.02043 0.02317 0.02428 0.02500 0.02590 0.02959 0.03039 0.03092 0.03677 0.03903 0.04024 0.04412 0.04529 0.04571 0.04623 0.04912 0.05035 0.05368 0.05555 0.05686 0.05957 0.07087 0.07744 0.08290 0.08610 0.09938 0.10013 0.10609 0.10655 0.11307 0.11450 0.11835 0.12188 0.12345 0.12970 0.14231 0.14363 0.15151 0.15911 0.16086 0.16134 0.16188 0.18192 0.18432 0.19891 0.20470 0.21730 0.22130 0.22265 0.22766 0.23176 0.23593 0.23919 0.24192 0.24921 0.25603 0.25689 0.26201 0.27611 0.28244 0.29898 0.31249 0.31719 0.32423 0.32637 0.32958 0.33006 0.33139 0.33280 0.33309 0.33379 0.33686 0.34219 0.34407 0.34655 0.35109 0.36121 0.36333 0.36495 0.36578 0.36834 0.37226 0.37619 0.39355 0.39956 0.42453 0.42989 0.44197 0.45805 0.46391 0.46480 0.47089 0.50823 0.55236 0.56901 0.57945 0.81431 Angle between quadratic step and forces= 72.87 degrees. 1 2 0.00052117 0.00000015 0.00000008 0.00000001 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 3.30573 3.30680 3.31333 2.73388 2.56843 2.30083 2.78339 2.77442 2.57248 2.70699 2.63074 2.60389 2.46978 2.61266 2.90172 2.06511 2.05370 2.86565 2.06482 2.05930 2.89306 2.07046 2.06996 2.06959 2.06422 2.06644 2.06449 2.06750 2.64936 2.64855 2.58108 2.03248 2.03776 2.62791 2.62766 2.03877 2.62704 2.04246 2.62714 2.04239 2.01030 2.04061 2.19433 2.01777 2.26027 2.15874 1.85696 1.84236 1.97013 1.87395 1.90600 1.93800 1.90021 1.87288 1.95358 1.92713 1.88430 1.90111 1.90199 1.89469 1.97254 1.87165 1.92137 1.92182 1.91935 1.85278 1.86804 1.91016 1.91855 1.92106 1.93520 1.91038 2.16576 2.08614 2.03111 1.94311 1.93773 1.94017 1.87610 1.88014 1.88381 2.11862 2.11315 2.05054 1.83827 2.12788 2.31574 1.95315 2.11445 2.21557 2.07818 2.07844 2.12656 2.07564 2.07972 2.12781 1.93359 2.11961 2.22989 2.07022 2.10121 2.11176 2.06924 2.10221 2.11174 2.08083 2.08037 2.12199 -3.04326 1.15850 -0.94018 1.55295 -1.63502 -1.22573 0.91584 2.94119 1.64042 -2.50119 -0.47584 -2.09299 2.06909 0.00030 1.29597 -0.82514 -2.89393 -2.71977 0.44168 0.14955 -2.97219 -2.33791 0.78478 0.65677 -2.50372 3.03139 -0.06192 0.01711 -3.07621 -3.05205 0.09461 -0.02847 3.11820 0.02698 -3.12005 -0.01547 3.11305 -1.07497 3.08706 1.07877 3.10282 0.98167 -1.02663 1.04457 -1.07659 -3.08488 1.09782 -3.11099 -0.99463 -3.04935 -0.97497 1.14139 -0.98508 1.08930 -3.07753 1.10010 -3.09353 -0.99620 -3.09047 -1.00092 1.09641 -1.05474 1.03481 3.13214 -0.04725 3.09107 3.13911 -0.00576 0.04944 -3.08845 -3.13677 0.00852 -0.00152 -3.12900 3.08433 -0.04316 3.13937 -0.00084 0.00105 -3.13915 3.13884 -0.00116 -0.00647 3.13673 -3.14008 0.00120 0.00012 3.14141 -3.14047 0.00143 -0.00049 3.14142 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -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 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00005 0.00013 -0.00010 0.00002 0.00000 0.00002 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00006 0.00001 -0.00003 0.00010 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00006 0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00028 0.00025 0.00026 -0.00028 -0.00028 -0.00027 -0.00027 -0.00032 -0.00060 -0.00060 -0.00066 -0.00039 -0.00036 -0.00033 -0.00010 -0.00007 -0.00004 0.00025 0.00022 -0.00009 -0.00012 -0.00053 -0.00051 0.00003 0.00006 0.00035 0.00061 -0.00014 0.00013 -0.00050 -0.00036 -0.00004 0.00010 0.00020 0.00005 -0.00029 -0.00012 0.00014 0.00011 0.00011 0.00018 0.00014 0.00014 0.00021 0.00017 0.00018 0.00020 0.00017 0.00026 0.00020 0.00016 0.00026 0.00019 0.00015 0.00025 0.00047 0.00048 0.00046 0.00052 0.00054 0.00052 0.00049 0.00051 0.00049 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00003 -0.00001 0.00026 0.00008 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0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00028 0.00025 0.00026 -0.00028 -0.00028 -0.00027 -0.00027 -0.00032 -0.00060 -0.00060 -0.00066 -0.00039 -0.00036 -0.00033 -0.00010 -0.00007 -0.00004 0.00025 0.00022 -0.00009 -0.00012 -0.00053 -0.00051 0.00003 0.00006 0.00035 0.00061 -0.00014 0.00013 -0.00050 -0.00036 -0.00004 0.00010 0.00020 0.00005 -0.00029 -0.00012 0.00014 0.00011 0.00011 0.00018 0.00014 0.00014 0.00021 0.00017 0.00018 0.00020 0.00017 0.00026 0.00020 0.00016 0.00026 0.00019 0.00015 0.00025 0.00047 0.00048 0.00046 0.00052 0.00054 0.00052 0.00049 0.00051 0.00049 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00003 -0.00001 0.00026 0.00008 -0.00004 -0.00023 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00002 3.30571 3.30675 3.31328 2.73401 2.56833 2.30085 2.78339 2.77444 2.57246 2.70694 2.63073 2.60389 2.46976 2.61266 2.90166 2.06511 2.05370 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10.032097 11.093292 10.693917 7.873516 10.595695 10.384552 4.302685 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5226,-1.8943,-.0369;3.045,2.9178,-.1692;5.9377,-1.6662,-.068;.7081,1.08,-.1773;-2.5076,-.0681,2.1239;-2.1448,.9724,.1291;-3.2893,-1.1052,.2352;-4.7427,-2.7714,-.0142;-2.6536,1.3439,-1.2023;-1.2812,1.9475,.8064;-3.6983,2.4681,-1.1498;.0943,1.3795,1.098;-2.6268,-.031,.9127;-4.9484,2.0869,-.3526;1.9089,.4471,-.1068;-2.9116,-1.7942,-.914;-4.3902,-1.7631,.739;1.9959,-.9516,-.0669;3.1097,1.1696,-.1268;-3.819,-2.807,-1.0423;3.2204,-1.6105,-.0543;4.3482,.5375,-.1182;4.385,-.8518,-.0811;-1.7938,1.6353,-1.8105;-3.1,.4708,-1.6708;-1.7365,2.2728,1.7449;-1.1758,2.8136,.1536;-3.9695,2.7078,-2.184;-3.2517,3.3774,-.7332;.7015,2.1197,1.63;.0207,.47,1.6985;-4.7076,1.8935,.6964;-5.6887,2.8899,-.3769;-5.4161,1.1851,-.7587;-2.0356,-1.5244,-1.4767;-4.867,-1.4365,1.6494;-3.8565,-3.5676,-1.8065;3.2601,-2.6902,-.0257;5.2596,1.118,-.1386; 0.3571053 0.1108983 0.0907453 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= 626 RedAO= T EigKep= 1.30D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.01D-07 NBFU= 624 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= 630 628 630 630 630 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88479449468 -2276.88479449 1 2.269951186964e+03 -1.015938251070e+04 3.216760363783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.34% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.62D+02 6.22D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 5.94D+01 1.56D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 5.73D-01 6.61D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.64D-03 5.95D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.18D-05 3.66D-04. 109 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.21D-08 1.21D-05. 57 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.59D-11 4.36D-07. 4 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 4.85D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 755 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.038 7.932 258.206 -4.063 4.429 172.056 389.646 21.514 395.453 -11.055 5.804 289.911 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108940.900S Thu Dec 9 13:03:54 2021 -101.57914 -101.57801 -101.57518 -19.17227 -19.11477 -14.38656 -14.36911 -14.30416 -10.32751 -10.27579 -10.27150 -10.27112 -10.26986 -10.24864 -10.23422 -10.23159 -10.22703 -10.22047 -10.22015 -10.21160 -10.19575 -10.19012 -10.17408 -9.49369 -9.49276 -9.48969 -7.25849 -7.25755 -7.25446 -7.24851 -7.24796 -7.24754 -7.24699 -7.24443 -7.24410 -1.09515 -1.08665 -1.02247 -0.96751 -0.93804 -0.90138 -0.89589 -0.89182 -0.83730 -0.81249 -0.79149 -0.76939 -0.76138 -0.74918 -0.71877 -0.68647 -0.64592 -0.64152 -0.62683 -0.62214 -0.60741 -0.57951 -0.57224 -0.54875 -0.54450 -0.52285 -0.51253 -0.49029 -0.48986 -0.48605 -0.47412 -0.46996 -0.46425 -0.45955 -0.45894 -0.44705 -0.43977 -0.43318 -0.43109 -0.42409 -0.42304 -0.41832 -0.41005 -0.39756 -0.38997 -0.38724 -0.37755 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4.80250 4.86514 5.13184 5.16352 5.20100 5.23963 5.30352 5.38700 5.77341 5.80586 9.75808 9.79848 9.86278 23.42335 23.78870 23.83114 23.84389 23.85108 23.86137 23.88330 23.91235 23.94258 23.95007 23.97582 23.99007 24.03175 24.09984 24.17426 25.81349 25.85834 25.94196 26.08608 26.23854 26.38039 26.58925 26.64516 26.90141 35.50662 35.56538 35.67749 49.97117 50.03333 215.74813 215.79651 215.86967 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 Cl O 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 0.587058 0.368802 0.404416 0.037694 -0.238445 0.236472 0.113532 -0.123009 -0.102779 -0.335792 -0.337243 -0.322698 -0.376811 -0.461572 -1.905537 -0.003762 0.054173 -0.070504 0.494894 -0.508931 -0.493050 -0.382960 0.699239 0.186803 0.170805 0.194902 0.179035 0.151720 0.136778 0.172301 0.198161 0.157078 0.151750 0.154711 0.188155 0.147009 0.131804 0.172813 0.172986 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C 0.587058 0.368802 0.404416 0.037694 -0.238445 0.236472 0.113532 -0.123009 0.254830 0.038146 -0.048745 0.047765 -0.376811 0.001967 -1.905537 0.184393 0.201181 -0.070504 0.494894 -0.377127 -0.320237 -0.209974 0.699239 -0.00000 7.37579433e-01 1.60193480e+00 -7.39916638e-01 2.96037997e+02 7.93240924e+00 2.58206348e+02 -4.06323055e+00 4.42924738e+00 1.72055778e+02 -0.0013 -0.0011 0.0010 0.5568 1.1543 4.0559 14.7112 19.1796 29.3181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6791 19.1776 29.3157 34.9126 49.7279 56.6214 72.4032 87.1790 111.1097 125.4433 130.1036 164.0947 177.0717 191.7095 196.1077 205.0183 217.8612 231.5118 267.9424 291.8448 298.5277 331.6340 361.0005 374.5459 386.7732 422.5241 432.4010 436.5563 480.9077 523.7739 537.3943 562.3481 582.6036 594.5348 632.8495 661.1189 673.0120 708.8555 763.0355 766.7291 776.0357 802.4854 809.3229 837.2945 840.2260 862.8440 869.4063 873.3745 883.1772 883.8908 915.8306 916.6615 931.3457 994.2265 1025.6666 1042.4102 1055.3012 1087.7726 1099.4862 1100.5525 1108.0709 1126.8391 1145.7564 1150.5936 1212.2025 1223.1253 1224.8781 1267.7779 1275.9863 1283.3923 1284.3619 1289.0828 1299.2904 1314.4092 1335.7851 1372.3301 1381.5070 1392.7928 1408.5276 1410.7790 1418.7464 1426.3626 1447.0367 1476.8209 1481.1494 1492.0879 1499.9390 1503.0744 1511.2634 1516.5427 1519.6857 1547.9881 1581.2160 1607.0730 1738.6057 3021.1649 3025.3872 3030.2903 3048.1116 3058.4124 3062.6233 3090.1510 3091.3214 3095.1697 3121.4169 3142.0232 3217.9166 3218.1022 3238.3938 3257.1348 3282.1957 5.8310 10.7314 8.7384 5.1618 7.3958 4.3869 8.9581 3.8546 3.8196 4.6195 12.1167 2.3923 5.6069 18.2875 6.4676 5.3872 3.5520 3.4334 1.4329 6.2327 6.4226 3.1682 5.1261 26.9060 4.0427 3.2893 2.9660 8.1445 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Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF266/opt-b3 #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 prochloraz CONF266 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 649 A 626 A 626 1007 649 97 97 2395.8360243039 39 39 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 Grimme-D3 -0.0498588481 0.000000 5.434741 0.000000 5.419957 5.421268 0.000000 2.983385 2.972985 5.907728 0.000000 4.145619 6.708640 8.870229 4.117608 0.000000 3.919238 5.550476 8.504516 2.871346 2.278924 0.000000 3.902205 7.514777 9.248961 4.574364 2.292059 2.374372 0.000000 5.337907 9.645692 10.737541 6.676172 4.107852 4.559098 2.225004 0.000000 4.683198 6.001612 9.173730 3.524450 3.616392 1.472904 2.910079 4.765587 0.000000 4.327169 4.539743 8.120028 2.382780 2.702353 1.468162 3.698388 5.909612 2.506574 0.000000 6.171274 6.829042 10.541026 4.721112 4.308950 2.507186 3.854115 5.461891 1.535523 3.152805 0.000000 3.491368 3.560721 6.691840 1.446707 3.149325 2.473502 4.285715 6.470238 3.583840 1.516437 4.541071 0.000000 3.780581 6.483475 8.774175 3.680255 1.217548 1.361298 1.432477 3.584153 2.522718 2.395071 3.412810 3.070567 0.000000 6.773597 8.038601 11.518379 5.748139 4.090767 3.055232 3.645259 4.874374 2.557354 3.848550 1.530943 5.294683 3.387636 0.000000 2.721942 2.720092 4.549564 1.359153 4.974606 4.094359 5.435788 7.389923 4.777130 3.641634 6.050812 2.369293 4.673381 7.054913 0.000000 3.545853 7.631461 8.890541 4.680416 3.517256 3.054511 1.392129 2.262156 3.161831 4.429291 4.340684 4.812122 2.554826 4.418908 5.377024 0.000000 4.975453 8.832825 10.359828 5.908995 2.887046 3.591237 1.377921 1.306953 4.054339 4.841447 4.685035 5.487842 2.477952 4.040517 6.728990 2.218026 0.000000 1.749316 4.010398 4.006054 2.407847 5.085384 4.570009 5.296002 6.980162 5.308116 4.461648 6.729774 3.225988 4.814177 7.585306 1.401979 5.050829 6.487686 0.000000 4.011081 1.749883 4.005304 2.403766 6.176702 5.264407 6.800958 8.786599 5.865424 4.555839 7.005781 3.261392 5.952268 8.113294 1.401551 6.757230 8.099344 2.396607 0.000000 4.548976 8.980549 9.871322 6.029243 4.386983 4.296371 2.192862 1.382561 4.314316 5.697689 5.277557 6.117360 3.598597 5.069671 6.653804 1.365849 2.142194 6.181137 8.041045 0.000000 2.712763 4.533119 2.717851 3.683113 6.319315 5.957369 6.535702 8.047402 6.674621 5.802109 8.105731 4.476678 6.133535 8.971585 2.440615 6.194722 7.653402 1.390629 2.783242 7.208400 0.000000 4.533770 2.714165 2.717534 3.680711 7.238476 6.512199 7.820108 9.674874 7.130971 5.876444 8.338849 4.503728 7.073635 9.427724 2.440978 7.666439 9.076729 2.784468 1.390498 8.873655 2.426842 0.000000 4.000859 4.001608 1.753337 4.154545 7.279000 6.783045 7.684975 9.327605 7.457905 6.381925 8.803558 4.977838 7.129290 9.788867 2.796229 7.404213 8.860443 2.391259 2.390497 8.488356 1.390171 1.390225 0.000000 4.579277 5.268094 8.585552 3.038988 4.346343 2.079596 3.732601 5.598379 1.092811 2.684869 2.181035 3.477059 3.299470 3.504433 4.245530 3.716867 4.979058 4.908563 5.205402 4.942266 6.225912 6.464742 6.881443 0.000000 4.624555 6.782651 9.424174 4.135665 3.878250 2.098488 2.480430 3.994259 1.086770 3.409631 2.149084 4.323889 2.674002 2.786781 5.247469 2.395490 3.530158 5.528439 6.436852 3.414042 6.847813 7.608574 7.765424 1.755557 0.000000 5.063914 5.190664 8.814485 3.330762 2.493627 2.113910 4.012640 6.129861 3.223329 1.092656 3.502281 2.137357 2.606210 3.840598 4.477795 4.999103 4.933825 5.254497 5.310924 6.157063 6.548907 6.595903 7.111249 3.612551 4.095535 0.000000 5.008551 4.234416 8.409452 2.581505 3.736388 2.080820 4.453222 6.628984 2.486479 1.089733 2.860259 2.135837 3.282307 3.875182 3.896582 5.038357 5.623361 4.927965 4.598561 6.325205 6.240405 5.980706 6.664273 2.372309 3.538362 1.771814 0.000000 6.779948 7.301128 11.034482 5.343810 5.329167 3.419240 4.566641 5.943633 2.134329 4.092339 1.095642 5.389793 4.346590 2.167436 6.631769 4.795816 5.358147 7.311507 7.530776 5.633731 8.653163 8.840844 9.321461 2.454204 2.454289 4.539946 3.644143 0.000000 6.520825 6.338627 10.503546 4.611666 4.537443 2.784416 4.586217 6.367689 2.170937 2.880638 1.095374 4.305893 3.836213 2.165441 5.967467 5.185937 5.467059 6.835281 6.760883 6.218057 8.199283 8.136427 8.753876 2.514117 3.057876 3.107577 2.326721 1.751621 0.000000 4.350023 3.060421 6.680832 2.085005 3.915210 3.416166 5.317111 7.500997 4.458734 2.153779 5.215962 1.095181 4.027057 5.987717 2.696572 5.902942 6.464946 3.739974 3.128618 7.200547 4.805834 4.342571 5.032439 4.277596 5.297675 2.445500 2.487060 6.058836 4.774318 0.000000 2.975511 4.315855 6.534133 2.088843 2.619686 2.721122 3.946935 6.010791 4.041019 2.161823 5.092676 1.092339 2.806681 5.613616 2.612436 4.533205 5.036213 3.006473 3.655561 5.744008 4.199918 4.693859 4.895031 4.118641 4.592455 2.517888 3.051359 6.000157 5.007427 1.785946 0.000000 6.499232 7.867778 11.250648 5.545754 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1.075543 3.241985 4.309099 5.962741 2.239226 5.445751 6.844652 6.604861 3.186562 2.269701 4.988685 4.713375 4.706579 5.104876 5.515659 4.276412 4.852215 5.834523 4.391495 0.000000 5.665743 9.212298 10.942678 6.383660 2.768377 3.940071 2.144446 2.136587 4.556436 5.001985 4.944394 5.731338 2.745253 4.053230 7.248728 3.243814 1.078337 7.090763 8.577499 3.197158 8.266715 9.588503 9.430528 5.554399 4.217031 4.854628 5.824586 5.716203 5.608867 6.607128 5.246512 3.467276 4.847564 3.601831 4.218615 0.000000 5.010744 9.611038 10.127325 6.714926 5.432635 5.223796 3.248646 2.152142 5.092618 6.623918 6.073399 6.965590 4.627569 5.939702 7.228183 2.198715 3.165543 6.642259 8.590136 1.078871 7.548693 9.328342 8.847291 5.596935 4.110883 7.156614 7.193647 6.287790 7.053462 8.057898 6.604511 6.067333 6.863044 5.110669 2.756625 4.184033 0.000000 2.850866 5.613940 2.867023 4.555193 6.690455 6.530785 6.743484 8.003225 7.254679 6.543986 8.734428 5.277082 6.527472 9.503003 3.416886 6.299355 7.744131 2.150059 3.864061 7.152666 1.080823 3.407381 2.155979 6.887514 7.290352 7.261697 7.071164 9.277015 8.928600 5.694085 4.842896 9.220386 10.551893 9.530609 5.613268 8.392057 7.388274 0.000000 5.614553 2.853811 2.866437 4.551745 8.176485 7.410614 8.841120 10.732574 7.987559 6.660501 9.115244 5.317649 8.038678 10.256077 3.417326 8.709205 10.108884 3.865249 2.150510 9.931888 3.407330 1.080785 2.155984 7.267233 8.523440 7.336636 6.661390 9.585698 8.826092 4.990725 5.589361 10.032097 11.093292 10.693917 7.873516 10.595695 10.384552 4.302685 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5226,-1.8943,-.0369;3.045,2.9178,-.1692;5.9377,-1.6662,-.068;.7081,1.08,-.1773;-2.5076,-.0681,2.1239;-2.1448,.9724,.1291;-3.2893,-1.1052,.2352;-4.7427,-2.7714,-.0142;-2.6536,1.3439,-1.2023;-1.2812,1.9475,.8064;-3.6983,2.4681,-1.1498;.0943,1.3795,1.098;-2.6268,-.031,.9127;-4.9484,2.0869,-.3526;1.9089,.4471,-.1068;-2.9116,-1.7942,-.914;-4.3902,-1.7631,.739;1.9959,-.9516,-.0669;3.1097,1.1696,-.1268;-3.819,-2.807,-1.0423;3.2204,-1.6105,-.0543;4.3482,.5375,-.1182;4.385,-.8518,-.0811;-1.7938,1.6353,-1.8105;-3.1,.4708,-1.6708;-1.7365,2.2728,1.7449;-1.1758,2.8136,.1536;-3.9695,2.7078,-2.184;-3.2517,3.3774,-.7332;.7015,2.1197,1.63;.0207,.47,1.6985;-4.7076,1.8935,.6964;-5.6887,2.8899,-.3769;-5.4161,1.1851,-.7587;-2.0356,-1.5244,-1.4767;-4.867,-1.4365,1.6494;-3.8565,-3.5676,-1.8065;3.2601,-2.6902,-.0257;5.2596,1.118,-.1386; 0.3571053 0.1108983 0.0907453 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= 626 RedAO= T EigKep= 1.30D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.01D-07 NBFU= 624 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= 630 628 630 630 630 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88479449483 -2276.88479449 1 2.269951186580e+03 -1.015938251032e+04 3.216760363785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.25992 1.26550 1.27621 1.28632 1.28968 1.29747 1.29951 1.30563 1.31916 1.32541 1.33747 1.35654 1.36246 1.38625 1.39036 1.39766 1.41798 1.46271 1.47106 1.47959 1.49912 1.50502 1.51100 1.51885 1.53158 1.53981 1.54580 1.55372 1.55502 1.56555 1.56687 1.57036 1.58119 1.59131 1.59564 1.60313 1.61282 1.61416 1.63236 1.64092 1.64867 1.65328 1.66092 1.66837 1.67971 1.68676 1.69175 1.69807 1.70576 1.71499 1.72099 1.72658 1.74243 1.75164 1.75750 1.76461 1.77416 1.78077 1.79394 1.80028 1.81315 1.82679 1.83137 1.83803 1.85060 1.85653 1.86322 1.86623 1.86979 1.88039 1.90195 1.91729 1.92370 1.92920 1.94454 1.94954 1.96238 1.97529 1.98363 2.01619 2.03144 2.04868 2.05005 2.06482 2.07253 2.07864 2.08567 2.11128 2.13200 2.14146 2.14686 2.15285 2.17045 2.20166 2.20841 2.22895 2.24191 2.25704 2.25942 2.26600 2.27095 2.27770 2.28594 2.28765 2.29532 2.31029 2.32360 2.33322 2.34271 2.35546 2.37842 2.39194 2.40843 2.42726 2.43026 2.44824 2.45875 2.46459 2.48542 2.49370 2.50889 2.51411 2.52057 2.53162 2.53325 2.54509 2.55662 2.56659 2.56849 2.57550 2.58557 2.59167 2.60140 2.61648 2.62982 2.63255 2.63816 2.64377 2.65620 2.66917 2.67507 2.68725 2.69190 2.70065 2.71449 2.72130 2.73148 2.73852 2.75493 2.75835 2.76414 2.77188 2.77438 2.79012 2.81731 2.83074 2.84254 2.85318 2.85444 2.85797 2.86608 2.87391 2.88935 2.90818 2.92465 2.94510 2.94600 2.95433 2.96864 2.98709 2.99521 3.00791 3.03032 3.04548 3.06893 3.08632 3.12582 3.13310 3.13930 3.15828 3.17034 3.17517 3.21387 3.24935 3.28270 3.31605 3.33411 3.35574 3.36299 3.36391 3.41222 3.42884 3.45545 3.53259 3.57234 3.59107 3.60016 3.62122 3.63520 3.69728 3.70369 3.76289 3.76936 3.78951 3.79367 3.81075 3.82319 3.83430 3.84679 3.87081 3.94396 3.95618 3.96145 3.99556 4.01781 4.07121 4.07538 4.11106 4.13472 4.18798 4.27195 4.29124 4.50078 4.75030 4.79578 4.80250 4.86514 5.13184 5.16352 5.20100 5.23963 5.30352 5.38700 5.77341 5.80586 9.75808 9.79848 9.86278 23.42335 23.78870 23.83114 23.84389 23.85108 23.86137 23.88330 23.91235 23.94258 23.95007 23.97582 23.99007 24.03175 24.09984 24.17426 25.81349 25.85834 25.94196 26.08608 26.23854 26.38039 26.58925 26.64516 26.90141 35.50662 35.56538 35.67749 49.97117 50.03333 215.74813 215.79651 215.86967 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 Cl O 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 0.587058 0.368802 0.404416 0.037694 -0.238445 0.236472 0.113532 -0.123008 -0.102779 -0.335792 -0.337243 -0.322698 -0.376811 -0.461572 -1.905537 -0.003762 0.054173 -0.070504 0.494894 -0.508931 -0.493050 -0.382960 0.699240 0.186803 0.170805 0.194902 0.179035 0.151720 0.136778 0.172301 0.198161 0.157078 0.151750 0.154711 0.188155 0.147009 0.131804 0.172813 0.172986 -0.00000 1.8747 4.0717 -1.8807 4.8611 -170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289 -7.6079 4.3942 3.2137 -17.7277 7.4132 4.1289 97.4064 39.1542 -13.1789 37.4300 102.5005 -7.9534 1.2781 2.1325 -5.5186 -3.1473 -11731.6685 -3223.3963 -746.6797 -422.2692 -51.8530 -215.0672 49.9006 28.5672 7.0199 -2607.1772 -1988.5332 -628.5263 -4.6183 41.9351 16.9659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-301 PAULAPLA 2021-12-09T00:00:00.000 0 Wavefunction prochloraz CONF266 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8847945 RMSD=4.344e-09 Dipole=0.3320603,-1.8621174,0.282755 Quadrupole=1.3039406,-5.5959927,4.2920522,14.5102263,-0.9380484,0.746972 PG=C01 [X(C15H16Cl3N3O2)] 0 0.963297678 1.6834191198 0.3066346594 0 2.0035759362 -3.5084081726 -0.917767646 0 6.0512147865 0.0893531148 -0.6670135936 0 0.3071111413 -1.1908916291 -0.1498081762 0 -2.6970540999 1.2310992556 -1.5863483924 0 -2.411587191 -0.2963554698 0.0806499141 0 -2.9192904898 1.9705140326 0.5717547098 0 -3.7959121844 3.8474072197 1.383818547 0 -2.8429993 -0.821935546 1.3872087978 0 -1.9494676609 -1.2762225663 -0.9102106982 0 -4.1636353892 -1.6015986966 1.3105482672 0 -0.5140126925 -1.0242156777 -1.3291878897 0 -2.676781876 0.9484871886 -0.4022272036 0 -5.3385432316 -0.7436022329 0.8338710874 0 1.621261402 -0.8843206804 -0.3120432232 0 -2.2265382505 2.2585764552 1.74441674 0 -3.8383374084 2.9833907039 0.4041237606 0 2.0986292863 0.4172140532 -0.1030623962 0 2.5592231064 -1.8722296909 -0.6416028114 0 -2.7849025126 3.4108902827 2.2197538587 0 3.4497626479 0.7289015371 -0.208602059 0 3.9164199795 -1.5901202534 -0.7507562571 0 4.3437210267 -0.2853968483 -0.5320412052 0 -2.0361454242 -1.4533402805 1.7674074269 0 -2.9623561811 0.0042008508 2.0831413243 0 -2.5871261741 -1.2511683825 -1.7971498308 0 -2.0188318732 -2.2666616034 -0.461058341 0 -4.3668295599 -1.995385412 2.3125838664 0 -4.0482682517 -2.4737375703 0.6579312783 0 -0.2113494491 -1.7516097134 -2.0899212465 0 -0.3958519814 -0.0130657979 -1.7251914636 0 -5.1792429133 -0.3821796692 -0.1858200837 0 -6.2689457437 -1.3161868373 0.8377254426 0 -5.4774499563 0.1292440087 1.478725969 0 -1.4035291636 1.6539277518 2.081831155 0 -4.4933777958 3.0061318353 -0.4521559172 0 -2.5123161498 3.9598663362 3.1076078828 0 3.7924011358 1.7400741087 -0.0403528189 0 4.6197407716 -2.3713774384 -1.0018985991 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,1.6834,.3066;2.0036,-3.5084,-.9178;6.0512,.0894,-.667;.3071,-1.1909,-.1498;-2.6971,1.2311,-1.5863;-2.4116,-.2964,.0806;-2.9193,1.9705,.5718;-3.7959,3.8474,1.3838;-2.843,-.8219,1.3872;-1.9495,-1.2762,-.9102;-4.1636,-1.6016,1.3105;-.514,-1.0242,-1.3292;-2.6768,.9485,-.4022;-5.3385,-.7436,.8339;1.6213,-.8843,-.312;-2.2265,2.2586,1.7444;-3.8383,2.9834,.4041;2.0986,.4172,-.1031;2.5592,-1.8722,-.6416;-2.7849,3.4109,2.2198;3.4498,.7289,-.2086;3.9164,-1.5901,-.7508;4.3437,-.2854,-.532;-2.0361,-1.4533,1.7674;-2.9624,.0042,2.0831;-2.5871,-1.2512,-1.7972;-2.0188,-2.2667,-.4611;-4.3668,-1.9954,2.3126;-4.0483,-2.4737,.6579;-.2113,-1.7516,-2.0899;-.3959,-.0131,-1.7252;-5.1792,-.3822,-.1858;-6.2689,-1.3162,.8377;-5.4775,.1292,1.4787;-1.4035,1.6539,2.0818;-4.4934,3.0061,-.4522;-2.5123,3.9599,3.1076;3.7924,1.7401,-.0404;4.6197,-2.3714,-1.0019; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF266/opt-b3 #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 prochloraz CONF266 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 649 A 626 A 626 1007 649 97 97 2395.8360243039 39 39 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 Grimme-D3 -0.0498588481 0.000000 5.434741 0.000000 5.419957 5.421268 0.000000 2.983385 2.972985 5.907728 0.000000 4.145619 6.708640 8.870229 4.117608 0.000000 3.919238 5.550476 8.504516 2.871346 2.278924 0.000000 3.902205 7.514777 9.248961 4.574364 2.292059 2.374372 0.000000 5.337907 9.645692 10.737541 6.676172 4.107852 4.559098 2.225004 0.000000 4.683198 6.001612 9.173730 3.524450 3.616392 1.472904 2.910079 4.765587 0.000000 4.327169 4.539743 8.120028 2.382780 2.702353 1.468162 3.698388 5.909612 2.506574 0.000000 6.171274 6.829042 10.541026 4.721112 4.308950 2.507186 3.854115 5.461891 1.535523 3.152805 0.000000 3.491368 3.560721 6.691840 1.446707 3.149325 2.473502 4.285715 6.470238 3.583840 1.516437 4.541071 0.000000 3.780581 6.483475 8.774175 3.680255 1.217548 1.361298 1.432477 3.584153 2.522718 2.395071 3.412810 3.070567 0.000000 6.773597 8.038601 11.518379 5.748139 4.090767 3.055232 3.645259 4.874374 2.557354 3.848550 1.530943 5.294683 3.387636 0.000000 2.721942 2.720092 4.549564 1.359153 4.974606 4.094359 5.435788 7.389923 4.777130 3.641634 6.050812 2.369293 4.673381 7.054913 0.000000 3.545853 7.631461 8.890541 4.680416 3.517256 3.054511 1.392129 2.262156 3.161831 4.429291 4.340684 4.812122 2.554826 4.418908 5.377024 0.000000 4.975453 8.832825 10.359828 5.908995 2.887046 3.591237 1.377921 1.306953 4.054339 4.841447 4.685035 5.487842 2.477952 4.040517 6.728990 2.218026 0.000000 1.749316 4.010398 4.006054 2.407847 5.085384 4.570009 5.296002 6.980162 5.308116 4.461648 6.729774 3.225988 4.814177 7.585306 1.401979 5.050829 6.487686 0.000000 4.011081 1.749883 4.005304 2.403766 6.176702 5.264407 6.800958 8.786599 5.865424 4.555839 7.005781 3.261392 5.952268 8.113294 1.401551 6.757230 8.099344 2.396607 0.000000 4.548976 8.980549 9.871322 6.029243 4.386983 4.296371 2.192862 1.382561 4.314316 5.697689 5.277557 6.117360 3.598597 5.069671 6.653804 1.365849 2.142194 6.181137 8.041045 0.000000 2.712763 4.533119 2.717851 3.683113 6.319315 5.957369 6.535702 8.047402 6.674621 5.802109 8.105731 4.476678 6.133535 8.971585 2.440615 6.194722 7.653402 1.390629 2.783242 7.208400 0.000000 4.533770 2.714165 2.717534 3.680711 7.238476 6.512199 7.820108 9.674874 7.130971 5.876444 8.338849 4.503728 7.073635 9.427724 2.440978 7.666439 9.076729 2.784468 1.390498 8.873655 2.426842 0.000000 4.000859 4.001608 1.753337 4.154545 7.279000 6.783045 7.684975 9.327605 7.457905 6.381925 8.803558 4.977838 7.129290 9.788867 2.796229 7.404213 8.860443 2.391259 2.390497 8.488356 1.390171 1.390225 0.000000 4.579277 5.268094 8.585552 3.038988 4.346343 2.079596 3.732601 5.598379 1.092811 2.684869 2.181035 3.477059 3.299470 3.504433 4.245530 3.716867 4.979058 4.908563 5.205402 4.942266 6.225912 6.464742 6.881443 0.000000 4.624555 6.782651 9.424174 4.135665 3.878250 2.098488 2.480430 3.994259 1.086770 3.409631 2.149084 4.323889 2.674002 2.786781 5.247469 2.395490 3.530158 5.528439 6.436852 3.414042 6.847813 7.608574 7.765424 1.755557 0.000000 5.063914 5.190664 8.814485 3.330762 2.493627 2.113910 4.012640 6.129861 3.223329 1.092656 3.502281 2.137357 2.606210 3.840598 4.477795 4.999103 4.933825 5.254497 5.310924 6.157063 6.548907 6.595903 7.111249 3.612551 4.095535 0.000000 5.008551 4.234416 8.409452 2.581505 3.736388 2.080820 4.453222 6.628984 2.486479 1.089733 2.860259 2.135837 3.282307 3.875182 3.896582 5.038357 5.623361 4.927965 4.598561 6.325205 6.240405 5.980706 6.664273 2.372309 3.538362 1.771814 0.000000 6.779948 7.301128 11.034482 5.343810 5.329167 3.419240 4.566641 5.943633 2.134329 4.092339 1.095642 5.389793 4.346590 2.167436 6.631769 4.795816 5.358147 7.311507 7.530776 5.633731 8.653163 8.840844 9.321461 2.454204 2.454289 4.539946 3.644143 0.000000 6.520825 6.338627 10.503546 4.611666 4.537443 2.784416 4.586217 6.367689 2.170937 2.880638 1.095374 4.305893 3.836213 2.165441 5.967467 5.185937 5.467059 6.835281 6.760883 6.218057 8.199283 8.136427 8.753876 2.514117 3.057876 3.107577 2.326721 1.751621 0.000000 4.350023 3.060421 6.680832 2.085005 3.915210 3.416166 5.317111 7.500997 4.458734 2.153779 5.215962 1.095181 4.027057 5.987717 2.696572 5.902942 6.464946 3.739974 3.128618 7.200547 4.805834 4.342571 5.032439 4.277596 5.297675 2.445500 2.487060 6.058836 4.774318 0.000000 2.975511 4.315855 6.534133 2.088843 2.619686 2.721122 3.946935 6.010791 4.041019 2.161823 5.092676 1.092339 2.806681 5.613616 2.612436 4.533205 5.036213 3.006473 3.655561 5.744008 4.199918 4.693859 4.895031 4.118641 4.592455 2.517888 3.051359 6.000157 5.007427 1.785946 0.000000 6.499232 7.867778 11.250648 5.545754 3.274967 2.781778 3.349100 4.718768 2.850586 3.428630 2.181183 4.846016 2.842502 1.093514 6.820186 4.406571 3.670576 7.322111 7.893785 5.089895 8.700273 9.192897 9.529747 3.852473 3.195632 3.173420 3.689882 3.082932 2.523021 5.493715 5.038525 0.000000 7.847614 8.736258 12.491042 6.650973 5.012306 4.061088 4.700355 5.751245 3.504758 4.659911 2.176546 6.156299 4.423785 1.092482 7.985227 5.471936 4.958047 8.596864 8.968509 6.032729 9.986515 10.312128 10.750232 4.335864 3.772005 4.527979 4.544635 2.500913 2.510709 6.742046 6.539105 1.762801 0.000000 6.728483 8.656873 11.726717 6.152725 4.282449 3.396361 3.279795 4.081827 2.802400 4.486537 2.179497 5.818123 3.471727 1.094072 7.390932 3.895263 3.462313 7.744802 8.549258 4.309076 9.105042 9.806712 10.033470 3.798748 2.589720 4.581580 4.633051 2.538276 3.080873 6.633601 6.008991 1.766690 1.768224 0.000000 2.958726 6.874276 8.097978 3.999938 3.912484 2.970608 2.162889 3.319950 2.946943 4.223286 4.337224 4.427047 2.879126 4.773876 4.617651 1.075543 3.241985 4.309099 5.962741 2.239226 5.445751 6.844652 6.604861 3.186562 2.269701 4.988685 4.713375 4.706579 5.104876 5.515659 4.276412 4.852215 5.834523 4.391495 0.000000 5.665743 9.212298 10.942678 6.383660 2.768377 3.940071 2.144446 2.136587 4.556436 5.001985 4.944394 5.731338 2.745253 4.053230 7.248728 3.243814 1.078337 7.090763 8.577499 3.197158 8.266715 9.588503 9.430528 5.554399 4.217031 4.854628 5.824586 5.716203 5.608867 6.607128 5.246512 3.467276 4.847564 3.601831 4.218615 0.000000 5.010744 9.611038 10.127325 6.714926 5.432635 5.223796 3.248646 2.152142 5.092618 6.623918 6.073399 6.965590 4.627569 5.939702 7.228183 2.198715 3.165543 6.642259 8.590136 1.078871 7.548693 9.328342 8.847291 5.596935 4.110883 7.156614 7.193647 6.287790 7.053462 8.057898 6.604511 6.067333 6.863044 5.110669 2.756625 4.184033 0.000000 2.850866 5.613940 2.867023 4.555193 6.690455 6.530785 6.743484 8.003225 7.254679 6.543986 8.734428 5.277082 6.527472 9.503003 3.416886 6.299355 7.744131 2.150059 3.864061 7.152666 1.080823 3.407381 2.155979 6.887514 7.290352 7.261697 7.071164 9.277015 8.928600 5.694085 4.842896 9.220386 10.551893 9.530609 5.613268 8.392057 7.388274 0.000000 5.614553 2.853811 2.866437 4.551745 8.176485 7.410614 8.841120 10.732574 7.987559 6.660501 9.115244 5.317649 8.038678 10.256077 3.417326 8.709205 10.108884 3.865249 2.150510 9.931888 3.407330 1.080785 2.155984 7.267233 8.523440 7.336636 6.661390 9.585698 8.826092 4.990725 5.589361 10.032097 11.093292 10.693917 7.873516 10.595695 10.384552 4.302685 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5226,-1.8943,-.0369;3.045,2.9178,-.1692;5.9377,-1.6662,-.068;.7081,1.08,-.1773;-2.5076,-.0681,2.1239;-2.1448,.9724,.1291;-3.2893,-1.1052,.2352;-4.7427,-2.7714,-.0142;-2.6536,1.3439,-1.2023;-1.2812,1.9475,.8064;-3.6983,2.4681,-1.1498;.0943,1.3795,1.098;-2.6268,-.031,.9127;-4.9484,2.0869,-.3526;1.9089,.4471,-.1068;-2.9116,-1.7942,-.914;-4.3902,-1.7631,.739;1.9959,-.9516,-.0669;3.1097,1.1696,-.1268;-3.819,-2.807,-1.0423;3.2204,-1.6105,-.0543;4.3482,.5375,-.1182;4.385,-.8518,-.0811;-1.7938,1.6353,-1.8105;-3.1,.4708,-1.6708;-1.7365,2.2728,1.7449;-1.1758,2.8136,.1536;-3.9695,2.7078,-2.184;-3.2517,3.3774,-.7332;.7015,2.1197,1.63;.0207,.47,1.6985;-4.7076,1.8935,.6964;-5.6887,2.8899,-.3769;-5.4161,1.1851,-.7587;-2.0356,-1.5244,-1.4767;-4.867,-1.4365,1.6494;-3.8565,-3.5676,-1.8065;3.2601,-2.6902,-.0257;5.2596,1.118,-.1386; 0.3571053 0.1108983 0.0907453 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= 626 RedAO= T EigKep= 1.30D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.01D-07 NBFU= 624 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= 630 628 630 630 630 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88479449482 -2276.88479449 1 2.269951186580e+03 -1.015938251032e+04 3.216760363785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.7488 261.09 0.0015 0.000 97 98 0.70319 -2276.71028062 2 Singlet-A 4.8169 257.39 0.0119 0.000 94 99 0.38676 95 98 -0.20601 96 98 0.54047 3 Singlet-A 4.9382 251.07 0.0006 0.000 97 99 0.69831 4 Singlet-A 5.2007 238.40 0.0699 0.000 97 100 0.48357 97 101 -0.47587 5 Singlet-A 5.3015 233.87 0.0021 0.000 95 98 -0.16576 95 100 -0.12215 96 100 0.30253 96 101 0.10109 97 100 0.40263 97 101 0.39587 6 Singlet-A 5.3101 233.49 0.0011 0.000 95 98 0.59565 96 98 0.26977 97 100 0.18039 97 101 0.15765 7 Singlet-A 5.3191 233.09 0.0005 0.000 95 98 0.13765 95 100 -0.20060 96 100 0.54510 96 101 0.15707 97 100 -0.22508 97 101 -0.18749 8 Singlet-A 5.3887 230.08 0.0419 0.000 94 98 -0.31413 95 99 0.17163 96 99 0.58472 9 Singlet-A 5.5010 225.38 0.0007 0.000 94 98 0.31311 95 99 0.62455 10 Singlet-A 5.5859 221.96 0.0007 0.000 93 101 0.11606 94 100 0.65890 94 101 0.18405 PT51479.300S Thu Dec 9 13:40:13 2021 -101.57914 -101.57801 -101.57518 -19.17227 -19.11477 -14.38656 -14.36911 -14.30416 -10.32751 -10.27579 -10.27150 -10.27112 -10.26986 -10.24864 -10.23422 -10.23159 -10.22703 -10.22047 -10.22015 -10.21160 -10.19575 -10.19012 -10.17408 -9.49369 -9.49276 -9.48969 -7.25849 -7.25755 -7.25446 -7.24851 -7.24796 -7.24754 -7.24699 -7.24443 -7.24410 -1.09515 -1.08665 -1.02247 -0.96751 -0.93804 -0.90138 -0.89589 -0.89182 -0.83730 -0.81249 -0.79149 -0.76939 -0.76138 -0.74918 -0.71877 -0.68647 -0.64592 -0.64152 -0.62683 -0.62214 -0.60741 -0.57951 -0.57224 -0.54875 -0.54450 -0.52285 -0.51253 -0.49029 -0.48986 -0.48605 -0.47412 -0.46996 -0.46425 -0.45955 -0.45894 -0.44705 -0.43977 -0.43318 -0.43109 -0.42409 -0.42304 -0.41832 -0.41005 -0.39756 -0.38997 -0.38724 -0.37755 -0.37531 -0.37128 -0.35955 -0.34402 -0.34353 -0.33297 -0.32818 -0.31746 -0.30648 -0.28925 -0.28233 -0.27830 -0.27217 -0.26644 -0.24702 -0.05712 -0.05008 -0.03645 -0.03023 -0.01048 -0.00184 0.00274 0.00769 0.00963 0.01422 0.01822 0.01973 0.02721 0.02830 0.03467 0.03845 0.03901 0.04003 0.04683 0.04825 0.05167 0.05403 0.05943 0.06205 0.06701 0.07058 0.07390 0.07551 0.07722 0.07840 0.08375 0.08867 0.09059 0.09513 0.09593 0.09779 0.10156 0.10631 0.10791 0.11123 0.11358 0.11656 0.12148 0.12399 0.12713 0.12753 0.13036 0.13393 0.13474 0.13950 0.14267 0.14983 0.15046 0.15364 0.15755 0.15946 0.16392 0.16811 0.17062 0.17210 0.17395 0.17686 0.17896 0.18192 0.18394 0.18503 0.19012 0.19595 0.19647 0.19912 0.20240 0.20467 0.20652 0.20876 0.21146 0.21336 0.21523 0.22048 0.22100 0.22416 0.22485 0.22967 0.23180 0.23567 0.23796 0.24314 0.24514 0.24628 0.24997 0.25293 0.25728 0.25846 0.26015 0.26233 0.26506 0.27082 0.27436 0.27877 0.27914 0.28147 0.28503 0.28766 0.29120 0.29518 0.29778 0.30682 0.31211 0.31381 0.31500 0.31977 0.32186 0.32418 0.33422 0.33865 0.34346 0.34757 0.35016 0.35367 0.35936 0.37112 0.37564 0.37763 0.38079 0.38792 0.39034 0.39848 0.40451 0.40633 0.41748 0.42051 0.42834 0.43630 0.43982 0.44583 0.44940 0.45042 0.45687 0.46633 0.46897 0.47451 0.48282 0.48497 0.49046 0.49785 0.50457 0.51161 0.51530 0.52644 0.52952 0.54150 0.54238 0.54637 0.55539 0.55686 0.56877 0.57730 0.57819 0.58472 0.59067 0.59855 0.59912 0.60260 0.60859 0.61865 0.62077 0.62616 0.63272 0.63650 0.64097 0.64626 0.65347 0.65815 0.65965 0.66523 0.67404 0.67796 0.68181 0.69117 0.69221 0.69757 0.70039 0.70583 0.70872 0.70949 0.72146 0.72631 0.73014 0.73737 0.74347 0.74669 0.75571 0.76117 0.76686 0.77831 0.78235 0.79690 0.81138 0.81825 0.82380 0.82682 0.82869 0.83483 0.83644 0.83977 0.84457 0.84929 0.85945 0.86039 0.86437 0.87102 0.87397 0.87887 0.88277 0.89916 0.90955 0.91009 0.91919 0.92145 0.92420 0.92893 0.93097 0.93545 0.94835 0.95932 0.95977 0.96835 0.97520 0.98724 0.99741 0.99919 1.00756 1.01270 1.01832 1.01999 1.03066 1.04001 1.05854 1.06296 1.07262 1.08183 1.10335 1.10947 1.11525 1.12954 1.13559 1.14431 1.15326 1.16594 1.17893 1.18494 1.18646 1.19677 1.21589 1.22286 1.22853 1.24478 1.25491 1.25992 1.26550 1.27621 1.28632 1.28968 1.29747 1.29951 1.30563 1.31916 1.32541 1.33747 1.35654 1.36246 1.38625 1.39036 1.39766 1.41798 1.46271 1.47106 1.47959 1.49912 1.50502 1.51100 1.51885 1.53158 1.53981 1.54580 1.55372 1.55502 1.56555 1.56687 1.57036 1.58119 1.59131 1.59564 1.60313 1.61282 1.61416 1.63236 1.64092 1.64867 1.65328 1.66092 1.66837 1.67971 1.68676 1.69175 1.69807 1.70576 1.71499 1.72099 1.72658 1.74243 1.75164 1.75750 1.76461 1.77416 1.78077 1.79394 1.80028 1.81315 1.82679 1.83137 1.83803 1.85060 1.85653 1.86322 1.86623 1.86979 1.88039 1.90195 1.91729 1.92370 1.92920 1.94454 1.94954 1.96238 1.97529 1.98363 2.01619 2.03144 2.04868 2.05005 2.06482 2.07253 2.07864 2.08567 2.11128 2.13200 2.14146 2.14686 2.15285 2.17045 2.20166 2.20841 2.22895 2.24191 2.25704 2.25942 2.26600 2.27095 2.27770 2.28594 2.28765 2.29532 2.31029 2.32360 2.33322 2.34271 2.35546 2.37842 2.39194 2.40843 2.42726 2.43026 2.44824 2.45875 2.46459 2.48542 2.49370 2.50889 2.51411 2.52057 2.53162 2.53325 2.54509 2.55662 2.56659 2.56849 2.57550 2.58557 2.59167 2.60140 2.61648 2.62982 2.63255 2.63816 2.64377 2.65620 2.66917 2.67507 2.68725 2.69190 2.70065 2.71449 2.72130 2.73148 2.73852 2.75493 2.75835 2.76414 2.77188 2.77438 2.79012 2.81731 2.83074 2.84254 2.85318 2.85444 2.85797 2.86608 2.87391 2.88935 2.90818 2.92465 2.94510 2.94600 2.95433 2.96864 2.98709 2.99521 3.00791 3.03032 3.04548 3.06893 3.08632 3.12582 3.13310 3.13930 3.15828 3.17034 3.17517 3.21387 3.24935 3.28270 3.31605 3.33411 3.35574 3.36299 3.36391 3.41222 3.42884 3.45545 3.53259 3.57234 3.59107 3.60016 3.62122 3.63520 3.69728 3.70369 3.76289 3.76936 3.78951 3.79367 3.81075 3.82319 3.83430 3.84679 3.87081 3.94396 3.95618 3.96145 3.99556 4.01781 4.07121 4.07538 4.11106 4.13472 4.18798 4.27195 4.29124 4.50078 4.75030 4.79578 4.80250 4.86514 5.13184 5.16352 5.20100 5.23963 5.30352 5.38700 5.77341 5.80586 9.75808 9.79848 9.86278 23.42335 23.78870 23.83114 23.84389 23.85108 23.86137 23.88330 23.91235 23.94258 23.95007 23.97582 23.99007 24.03175 24.09984 24.17426 25.81349 25.85834 25.94196 26.08608 26.23854 26.38039 26.58925 26.64516 26.90141 35.50662 35.56538 35.67749 49.97117 50.03333 215.74813 215.79651 215.86967 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 Cl O 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 0.587058 0.368802 0.404416 0.037694 -0.238445 0.236472 0.113532 -0.123008 -0.102779 -0.335792 -0.337243 -0.322698 -0.376811 -0.461572 -1.905537 -0.003762 0.054173 -0.070504 0.494894 -0.508931 -0.493050 -0.382960 0.699240 0.186803 0.170805 0.194902 0.179035 0.151720 0.136778 0.172301 0.198161 0.157078 0.151750 0.154711 0.188155 0.147009 0.131804 0.172813 0.172986 -0.00000 1.8747 4.0717 -1.8807 4.8611 -170.3563 -158.3542 -159.5347 -17.7277 7.4132 4.1289 -7.6079 4.3942 3.2137 -17.7277 7.4132 4.1289 97.4064 39.1542 -13.1789 37.4300 102.5005 -7.9534 1.2781 2.1325 -5.5186 -3.1473 -11731.6685 -3223.3963 -746.6797 -422.2692 -51.8530 -215.0672 49.9006 28.5672 7.0199 -2607.1772 -1988.5332 -628.5263 -4.6183 41.9351 16.9659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-301 PAULAPLA 2021-12-09T00:00:00.000 0 Electronic spectrum prochloraz CONF266 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8847945 RMSD=3.651e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 0.963297678 1.6834191198 0.3066346594 0 2.0035759362 -3.5084081726 -0.917767646 0 6.0512147865 0.0893531148 -0.6670135936 0 0.3071111413 -1.1908916291 -0.1498081762 0 -2.6970540999 1.2310992556 -1.5863483924 0 -2.411587191 -0.2963554698 0.0806499141 0 -2.9192904898 1.9705140326 0.5717547098 0 -3.7959121844 3.8474072197 1.383818547 0 -2.8429993 -0.821935546 1.3872087978 0 -1.9494676609 -1.2762225663 -0.9102106982 0 -4.1636353892 -1.6015986966 1.3105482672 0 -0.5140126925 -1.0242156777 -1.3291878897 0 -2.676781876 0.9484871886 -0.4022272036 0 -5.3385432316 -0.7436022329 0.8338710874 0 1.621261402 -0.8843206804 -0.3120432232 0 -2.2265382505 2.2585764552 1.74441674 0 -3.8383374084 2.9833907039 0.4041237606 0 2.0986292863 0.4172140532 -0.1030623962 0 2.5592231064 -1.8722296909 -0.6416028114 0 -2.7849025126 3.4108902827 2.2197538587 0 3.4497626479 0.7289015371 -0.208602059 0 3.9164199795 -1.5901202534 -0.7507562571 0 4.3437210267 -0.2853968483 -0.5320412052 0 -2.0361454242 -1.4533402805 1.7674074269 0 -2.9623561811 0.0042008508 2.0831413243 0 -2.5871261741 -1.2511683825 -1.7971498308 0 -2.0188318732 -2.2666616034 -0.461058341 0 -4.3668295599 -1.995385412 2.3125838664 0 -4.0482682517 -2.4737375703 0.6579312783 0 -0.2113494491 -1.7516097134 -2.0899212465 0 -0.3958519814 -0.0130657979 -1.7251914636 0 -5.1792429133 -0.3821796692 -0.1858200837 0 -6.2689457437 -1.3161868373 0.8377254426 0 -5.4774499563 0.1292440087 1.478725969 0 -1.4035291636 1.6539277518 2.081831155 0 -4.4933777958 3.0061318353 -0.4521559172 0 -2.5123161498 3.9598663362 3.1076078828 0 3.7924011358 1.7400741087 -0.0403528189 0 4.6197407716 -2.3713774384 -1.0018985991 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,1.6834,.3066;2.0036,-3.5084,-.9178;6.0512,.0894,-.667;.3071,-1.1909,-.1498;-2.6971,1.2311,-1.5863;-2.4116,-.2964,.0806;-2.9193,1.9705,.5718;-3.7959,3.8474,1.3838;-2.843,-.8219,1.3872;-1.9495,-1.2762,-.9102;-4.1636,-1.6016,1.3105;-.514,-1.0242,-1.3292;-2.6768,.9485,-.4022;-5.3385,-.7436,.8339;1.6213,-.8843,-.312;-2.2265,2.2586,1.7444;-3.8383,2.9834,.4041;2.0986,.4172,-.1031;2.5592,-1.8722,-.6416;-2.7849,3.4109,2.2198;3.4498,.7289,-.2086;3.9164,-1.5901,-.7508;4.3437,-.2854,-.532;-2.0361,-1.4533,1.7674;-2.9624,.0042,2.0831;-2.5871,-1.2512,-1.7972;-2.0188,-2.2667,-.4611;-4.3668,-1.9954,2.3126;-4.0483,-2.4737,.6579;-.2113,-1.7516,-2.0899;-.3959,-.0131,-1.7252;-5.1792,-.3822,-.1858;-6.2689,-1.3162,.8377;-5.4775,.1292,1.4787;-1.4035,1.6539,2.0818;-4.4934,3.0061,-.4522;-2.5123,3.9599,3.1076;3.7924,1.7401,-.0404;4.6197,-2.3714,-1.0019; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF266/opt-b3 #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 prochloraz CONF266 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 35 16 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 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 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 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1203 A 1065 A 1065 1561 1203 97 97 2395.8360243039 39 39 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 Grimme-D3 -0.0498588481 0.000000 5.434741 0.000000 5.419957 5.421268 0.000000 2.983385 2.972985 5.907728 0.000000 4.145619 6.708640 8.870229 4.117608 0.000000 3.919238 5.550476 8.504516 2.871346 2.278924 0.000000 3.902205 7.514777 9.248961 4.574364 2.292059 2.374372 0.000000 5.337907 9.645692 10.737541 6.676172 4.107852 4.559098 2.225004 0.000000 4.683198 6.001612 9.173730 3.524450 3.616392 1.472904 2.910079 4.765587 0.000000 4.327169 4.539743 8.120028 2.382780 2.702353 1.468162 3.698388 5.909612 2.506574 0.000000 6.171274 6.829042 10.541026 4.721112 4.308950 2.507186 3.854115 5.461891 1.535523 3.152805 0.000000 3.491368 3.560721 6.691840 1.446707 3.149325 2.473502 4.285715 6.470238 3.583840 1.516437 4.541071 0.000000 3.780581 6.483475 8.774175 3.680255 1.217548 1.361298 1.432477 3.584153 2.522718 2.395071 3.412810 3.070567 0.000000 6.773597 8.038601 11.518379 5.748139 4.090767 3.055232 3.645259 4.874374 2.557354 3.848550 1.530943 5.294683 3.387636 0.000000 2.721942 2.720092 4.549564 1.359153 4.974606 4.094359 5.435788 7.389923 4.777130 3.641634 6.050812 2.369293 4.673381 7.054913 0.000000 3.545853 7.631461 8.890541 4.680416 3.517256 3.054511 1.392129 2.262156 3.161831 4.429291 4.340684 4.812122 2.554826 4.418908 5.377024 0.000000 4.975453 8.832825 10.359828 5.908995 2.887046 3.591237 1.377921 1.306953 4.054339 4.841447 4.685035 5.487842 2.477952 4.040517 6.728990 2.218026 0.000000 1.749316 4.010398 4.006054 2.407847 5.085384 4.570009 5.296002 6.980162 5.308116 4.461648 6.729774 3.225988 4.814177 7.585306 1.401979 5.050829 6.487686 0.000000 4.011081 1.749883 4.005304 2.403766 6.176702 5.264407 6.800958 8.786599 5.865424 4.555839 7.005781 3.261392 5.952268 8.113294 1.401551 6.757230 8.099344 2.396607 0.000000 4.548976 8.980549 9.871322 6.029243 4.386983 4.296371 2.192862 1.382561 4.314316 5.697689 5.277557 6.117360 3.598597 5.069671 6.653804 1.365849 2.142194 6.181137 8.041045 0.000000 2.712763 4.533119 2.717851 3.683113 6.319315 5.957369 6.535702 8.047402 6.674621 5.802109 8.105731 4.476678 6.133535 8.971585 2.440615 6.194722 7.653402 1.390629 2.783242 7.208400 0.000000 4.533770 2.714165 2.717534 3.680711 7.238476 6.512199 7.820108 9.674874 7.130971 5.876444 8.338849 4.503728 7.073635 9.427724 2.440978 7.666439 9.076729 2.784468 1.390498 8.873655 2.426842 0.000000 4.000859 4.001608 1.753337 4.154545 7.279000 6.783045 7.684975 9.327605 7.457905 6.381925 8.803558 4.977838 7.129290 9.788867 2.796229 7.404213 8.860443 2.391259 2.390497 8.488356 1.390171 1.390225 0.000000 4.579277 5.268094 8.585552 3.038988 4.346343 2.079596 3.732601 5.598379 1.092811 2.684869 2.181035 3.477059 3.299470 3.504433 4.245530 3.716867 4.979058 4.908563 5.205402 4.942266 6.225912 6.464742 6.881443 0.000000 4.624555 6.782651 9.424174 4.135665 3.878250 2.098488 2.480430 3.994259 1.086770 3.409631 2.149084 4.323889 2.674002 2.786781 5.247469 2.395490 3.530158 5.528439 6.436852 3.414042 6.847813 7.608574 7.765424 1.755557 0.000000 5.063914 5.190664 8.814485 3.330762 2.493627 2.113910 4.012640 6.129861 3.223329 1.092656 3.502281 2.137357 2.606210 3.840598 4.477795 4.999103 4.933825 5.254497 5.310924 6.157063 6.548907 6.595903 7.111249 3.612551 4.095535 0.000000 5.008551 4.234416 8.409452 2.581505 3.736388 2.080820 4.453222 6.628984 2.486479 1.089733 2.860259 2.135837 3.282307 3.875182 3.896582 5.038357 5.623361 4.927965 4.598561 6.325205 6.240405 5.980706 6.664273 2.372309 3.538362 1.771814 0.000000 6.779948 7.301128 11.034482 5.343810 5.329167 3.419240 4.566641 5.943633 2.134329 4.092339 1.095642 5.389793 4.346590 2.167436 6.631769 4.795816 5.358147 7.311507 7.530776 5.633731 8.653163 8.840844 9.321461 2.454204 2.454289 4.539946 3.644143 0.000000 6.520825 6.338627 10.503546 4.611666 4.537443 2.784416 4.586217 6.367689 2.170937 2.880638 1.095374 4.305893 3.836213 2.165441 5.967467 5.185937 5.467059 6.835281 6.760883 6.218057 8.199283 8.136427 8.753876 2.514117 3.057876 3.107577 2.326721 1.751621 0.000000 4.350023 3.060421 6.680832 2.085005 3.915210 3.416166 5.317111 7.500997 4.458734 2.153779 5.215962 1.095181 4.027057 5.987717 2.696572 5.902942 6.464946 3.739974 3.128618 7.200547 4.805834 4.342571 5.032439 4.277596 5.297675 2.445500 2.487060 6.058836 4.774318 0.000000 2.975511 4.315855 6.534133 2.088843 2.619686 2.721122 3.946935 6.010791 4.041019 2.161823 5.092676 1.092339 2.806681 5.613616 2.612436 4.533205 5.036213 3.006473 3.655561 5.744008 4.199918 4.693859 4.895031 4.118641 4.592455 2.517888 3.051359 6.000157 5.007427 1.785946 0.000000 6.499232 7.867778 11.250648 5.545754 3.274967 2.781778 3.349100 4.718768 2.850586 3.428630 2.181183 4.846016 2.842502 1.093514 6.820186 4.406571 3.670576 7.322111 7.893785 5.089895 8.700273 9.192897 9.529747 3.852473 3.195632 3.173420 3.689882 3.082932 2.523021 5.493715 5.038525 0.000000 7.847614 8.736258 12.491042 6.650973 5.012306 4.061088 4.700355 5.751245 3.504758 4.659911 2.176546 6.156299 4.423785 1.092482 7.985227 5.471936 4.958047 8.596864 8.968509 6.032729 9.986515 10.312128 10.750232 4.335864 3.772005 4.527979 4.544635 2.500913 2.510709 6.742046 6.539105 1.762801 0.000000 6.728483 8.656873 11.726717 6.152725 4.282449 3.396361 3.279795 4.081827 2.802400 4.486537 2.179497 5.818123 3.471727 1.094072 7.390932 3.895263 3.462313 7.744802 8.549258 4.309076 9.105042 9.806712 10.033470 3.798748 2.589720 4.581580 4.633051 2.538276 3.080873 6.633601 6.008991 1.766690 1.768224 0.000000 2.958726 6.874276 8.097978 3.999938 3.912484 2.970608 2.162889 3.319950 2.946943 4.223286 4.337224 4.427047 2.879126 4.773876 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2.150059 3.864061 7.152666 1.080823 3.407381 2.155979 6.887514 7.290352 7.261697 7.071164 9.277015 8.928600 5.694085 4.842896 9.220386 10.551893 9.530609 5.613268 8.392057 7.388274 0.000000 5.614553 2.853811 2.866437 4.551745 8.176485 7.410614 8.841120 10.732574 7.987559 6.660501 9.115244 5.317649 8.038678 10.256077 3.417326 8.709205 10.108884 3.865249 2.150510 9.931888 3.407330 1.080785 2.155984 7.267233 8.523440 7.336636 6.661390 9.585698 8.826092 4.990725 5.589361 10.032097 11.093292 10.693917 7.873516 10.595695 10.384552 4.302685 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;6;7;8;4;5;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5226,-1.8943,-.0369;3.045,2.9178,-.1692;5.9377,-1.6662,-.068;.7081,1.08,-.1773;-2.5076,-.0681,2.1239;-2.1448,.9724,.1291;-3.2893,-1.1052,.2352;-4.7427,-2.7714,-.0142;-2.6536,1.3439,-1.2023;-1.2812,1.9475,.8064;-3.6983,2.4681,-1.1498;.0943,1.3795,1.098;-2.6268,-.031,.9127;-4.9484,2.0869,-.3526;1.9089,.4471,-.1068;-2.9116,-1.7942,-.914;-4.3902,-1.7631,.739;1.9959,-.9516,-.0669;3.1097,1.1696,-.1268;-3.819,-2.807,-1.0423;3.2204,-1.6105,-.0543;4.3482,.5375,-.1182;4.385,-.8518,-.0811;-1.7938,1.6353,-1.8105;-3.1,.4708,-1.6708;-1.7365,2.2728,1.7449;-1.1758,2.8136,.1536;-3.9695,2.7078,-2.184;-3.2517,3.3774,-.7332;.7015,2.1197,1.63;.0207,.47,1.6985;-4.7076,1.8935,.6964;-5.6887,2.8899,-.3769;-5.4161,1.1851,-.7587;-2.0356,-1.5244,-1.4767;-4.867,-1.4365,1.6494;-3.8565,-3.5676,-1.8065;3.2601,-2.6902,-.0257;5.2596,1.118,-.1386; 0.3571053 0.1108983 0.0907453 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= 1065 RedAO= T EigKep= 1.47D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.92D-07 NBFU= 1061 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= 1158 1158 1158 1158 1158 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88911940760 -2276.96314982657 -0.074030418973 -2276.96281076297 0.000339063603 -2276.96371613231 -0.000905369335 -2276.96374912537 -0.000032993063 -2276.96375532894 -0.000006203571 -2276.96375748286 -0.000002153918 -2276.96375752378 -0.000000040925 -2276.96375753227 -0.000000008492 -2276.96375753355 -0.000000001278 -2276.96375753343 0.000000000122 -2276.96375753346 -0.000000000027 -2276.96375753 12 2.269630633001e+03 -1.015959999187e+04 3.217219435884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT41422.200S Thu Dec 9 14:09:00 2021 -101.57668 -101.57570 -101.57267 -19.17166 -19.11318 -14.38498 -14.36770 -14.30356 -10.32392 -10.27286 -10.26864 -10.26826 -10.26702 -10.24603 -10.23234 -10.22918 -10.22527 -10.21780 -10.21752 -10.20961 -10.19416 -10.18882 -10.17297 -9.49134 -9.49049 -9.48729 -7.25539 -7.25453 -7.25131 -7.24657 -7.24601 -7.24569 -7.24512 -7.24245 -7.24209 -1.09156 -1.08255 -1.01892 -0.96482 -0.93417 -0.89753 -0.89212 -0.88897 -0.83424 -0.81086 -0.78936 -0.76653 -0.75903 -0.74655 -0.71740 -0.68400 -0.64312 -0.63930 -0.62437 -0.62083 -0.60536 -0.57786 -0.56991 -0.54605 -0.54262 -0.52107 -0.50993 -0.48901 -0.48824 -0.48359 -0.47275 -0.46715 -0.46340 -0.45790 -0.45770 -0.44564 -0.43804 -0.43162 -0.42899 -0.42215 -0.42142 -0.41696 -0.40805 -0.39642 -0.38894 -0.38618 -0.37682 -0.37480 -0.37084 -0.35924 -0.34267 -0.34217 -0.33165 -0.32738 -0.31654 -0.30553 -0.28887 -0.28217 -0.27708 -0.27153 -0.26524 -0.24640 -0.05790 -0.05047 -0.03714 -0.02974 -0.01141 -0.00277 0.00188 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0.37321 0.37696 0.38011 0.38455 0.39134 0.39251 0.39787 0.40050 0.40506 0.40640 0.40870 0.41140 0.41475 0.42367 0.42580 0.43166 0.43693 0.44030 0.44181 0.44232 0.44480 0.45231 0.45577 0.45666 0.45972 0.46271 0.46485 0.47333 0.47730 0.47899 0.48192 0.48713 0.49336 0.50434 0.50488 0.50882 0.51184 0.51312 0.51476 0.52044 0.52626 0.52749 0.53454 0.53752 0.53868 0.54183 0.54563 0.54651 0.54705 0.55654 0.55821 0.56029 0.56465 0.57050 0.57432 0.57706 0.58130 0.58546 0.58600 0.58790 0.59260 0.59741 0.59860 0.60370 0.60667 0.61270 0.61517 0.61604 0.61715 0.62305 0.62725 0.63189 0.63385 0.63710 0.64002 0.64219 0.64853 0.65059 0.65573 0.65898 0.66371 0.66746 0.67341 0.67757 0.68503 0.68717 0.68868 0.69263 0.69781 0.70181 0.70749 0.71420 0.71531 0.72197 0.72448 0.72982 0.73156 0.73867 0.74178 0.75109 0.75510 0.75992 0.76480 0.76706 0.77086 0.77896 0.78147 0.78612 0.79133 0.79377 0.79679 0.79848 0.80675 0.80844 0.80990 0.81778 0.82924 0.83453 0.84326 0.84759 0.85740 0.86909 0.86976 0.88085 0.88413 0.88860 0.89430 0.89958 0.90629 0.90961 0.91202 0.91660 0.92360 0.93583 0.93665 0.94283 0.95175 0.95601 0.95707 0.96756 0.97646 0.98265 0.98748 0.99666 0.99933 1.00531 1.00984 1.01404 1.02237 1.02491 1.02820 1.03672 1.04425 1.04680 1.05645 1.06595 1.07151 1.07580 1.07927 1.08240 1.08890 1.09145 1.09597 1.10096 1.10700 1.10905 1.11371 1.11594 1.11921 1.12159 1.12845 1.13023 1.13506 1.13740 1.14270 1.14912 1.15191 1.15547 1.15962 1.16144 1.16888 1.17149 1.17468 1.17782 1.18085 1.18618 1.18690 1.19660 1.19990 1.20159 1.20627 1.21194 1.21781 1.22045 1.22401 1.22898 1.23096 1.23507 1.23772 1.24398 1.24587 1.24818 1.25370 1.26356 1.26792 1.27002 1.27717 1.28115 1.28268 1.28954 1.29407 1.29850 1.30582 1.30685 1.31331 1.31791 1.31991 1.32763 1.33132 1.33315 1.33999 1.34415 1.35108 1.35599 1.36005 1.36241 1.36928 1.37613 1.37913 1.38945 1.39407 1.39510 1.40629 1.40931 1.41707 1.42121 1.42373 1.43131 1.43638 1.44015 1.44572 1.45296 1.45819 1.45891 1.46261 1.46850 1.48049 1.48414 1.49404 1.49772 1.49987 1.51328 1.52026 1.52755 1.53206 1.53535 1.53875 1.54637 1.55147 1.56149 1.56930 1.57545 1.57784 1.58358 1.58938 1.60160 1.60700 1.61381 1.61869 1.62585 1.62824 1.63356 1.64307 1.64743 1.65188 1.65720 1.66258 1.66289 1.68377 1.68470 1.69185 1.69727 1.70310 1.71736 1.72695 1.73850 1.74613 1.75873 1.77576 1.78088 1.79170 1.80162 1.81138 1.82348 1.83051 1.83161 1.83941 1.84807 1.85391 1.86018 1.86999 1.87921 1.88103 1.88794 1.89611 1.91007 1.91881 1.92496 1.93876 1.94101 1.94963 1.95203 1.98060 1.98815 1.99300 1.99772 2.01476 2.01794 2.02390 2.02819 2.03997 2.04321 2.04935 2.06498 2.07076 2.07653 2.08173 2.09041 2.09075 2.09617 2.11189 2.11279 2.13185 2.13515 2.14409 2.15066 2.15878 2.17102 2.17527 2.17983 2.18067 2.18365 2.18867 2.19770 2.20126 2.20380 2.20735 2.21235 2.22309 2.22422 2.23053 2.24319 2.24579 2.25348 2.26267 2.27474 2.29595 2.30437 2.31191 2.31452 2.32188 2.32563 2.33831 2.34468 2.35251 2.36323 2.37563 2.38679 2.39964 2.40104 2.40938 2.41417 2.42677 2.43826 2.45987 2.47498 2.49282 2.49901 2.51085 2.52878 2.53872 2.54141 2.55882 2.56829 2.58197 2.58583 2.59831 2.61875 2.63900 2.64333 2.64840 2.65163 2.66553 2.67853 2.68342 2.71771 2.73675 2.73891 2.74717 2.75441 2.76706 2.77715 2.78481 2.79312 2.79966 2.80207 2.80503 2.80785 2.81304 2.82439 2.83969 2.85286 2.85610 2.86105 2.86500 2.87274 2.87870 2.88157 2.88999 2.89893 2.90142 2.91995 2.92644 2.93168 2.93816 2.94180 2.94709 2.96012 2.96080 2.97003 2.97521 2.98773 2.99060 2.99557 3.01258 3.02159 3.02856 3.03279 3.03986 3.04197 3.06020 3.07023 3.07137 3.08680 3.09528 3.10497 3.11098 3.11923 3.13252 3.14222 3.14744 3.15916 3.16477 3.17021 3.17874 3.18387 3.18980 3.19540 3.20258 3.21192 3.21733 3.22338 3.22847 3.23682 3.23990 3.24402 3.25358 3.26094 3.26813 3.27963 3.28940 3.29238 3.30220 3.30880 3.31696 3.32415 3.32553 3.33333 3.34333 3.34634 3.36296 3.37077 3.38812 3.39406 3.40542 3.40796 3.41945 3.42356 3.43246 3.44038 3.45209 3.45573 3.46216 3.49530 3.50238 3.50760 3.51004 3.51904 3.54064 3.54902 3.55237 3.57227 3.57995 3.58701 3.60038 3.60846 3.62328 3.62546 3.64083 3.65062 3.65229 3.65664 3.67004 3.67449 3.68948 3.70134 3.71958 3.73475 3.74455 3.75054 3.76685 3.77604 3.78251 3.79569 3.80358 3.81024 3.81087 3.82185 3.84056 3.84554 3.87054 3.87722 3.89564 3.90070 3.90907 3.92412 3.94655 3.95906 3.97224 3.98203 4.00157 4.00458 4.01777 4.02896 4.05016 4.05589 4.05994 4.07927 4.09216 4.11306 4.12039 4.13665 4.15289 4.15882 4.16167 4.17069 4.18796 4.20051 4.21352 4.22614 4.23428 4.24039 4.24739 4.25034 4.25593 4.28090 4.28601 4.30379 4.31236 4.31364 4.31956 4.32315 4.32881 4.33826 4.34899 4.35699 4.37877 4.39114 4.40515 4.40853 4.41908 4.42846 4.43248 4.44445 4.45593 4.46700 4.48343 4.48927 4.49514 4.49890 4.51515 4.52959 4.53351 4.53713 4.54296 4.55978 4.56736 4.58643 4.59209 4.60031 4.61035 4.63501 4.64787 4.65343 4.66935 4.67398 4.69154 4.69728 4.71431 4.72415 4.73146 4.74533 4.76632 4.78972 4.80106 4.81506 4.82570 4.84996 4.86299 4.90261 4.91605 4.92954 4.93978 4.94915 4.95884 4.98697 5.01684 5.05310 5.07742 5.08052 5.09858 5.13511 5.14075 5.16449 5.17169 5.18468 5.19097 5.20496 5.21081 5.22193 5.22915 5.25203 5.25357 5.26312 5.26757 5.28708 5.29296 5.31374 5.34338 5.35042 5.40805 5.42792 5.43249 5.45892 5.48130 5.50426 5.51925 5.53319 5.55948 5.57253 5.60880 5.62523 5.66307 5.66630 5.68719 5.68831 5.71112 5.74784 5.77265 5.77387 5.81697 5.82069 5.82445 5.83210 5.83512 5.85292 5.87095 5.90794 5.91411 5.93557 5.94294 5.97573 5.98188 6.03511 6.05559 6.12182 6.17762 6.29462 6.35091 6.38222 6.43013 6.45970 6.52698 6.53490 6.79747 6.91296 6.97840 7.07839 7.10400 7.11194 7.14850 7.17263 7.17309 7.18029 7.19203 7.24034 7.24663 7.25808 7.26721 7.27188 7.29958 7.30643 7.31016 7.32533 7.33895 7.34930 7.37196 7.37638 7.38896 7.39897 7.40375 7.40799 7.41387 7.42463 7.45649 7.47245 7.50049 7.53610 7.54607 7.56086 7.58628 7.60691 7.61271 7.64881 7.66329 7.66808 7.72690 7.74477 7.81029 7.81668 7.82604 7.84583 7.85470 7.88097 7.90050 7.91048 7.92657 7.92938 7.99094 8.00199 8.03260 8.04164 8.07866 8.10254 8.11505 8.14510 8.21603 8.22047 8.24397 8.26115 8.31386 8.34410 8.36339 8.38649 8.39861 8.41299 8.44673 8.46411 8.47158 8.54041 8.59855 9.31075 10.01960 10.05613 10.14745 10.44499 10.52677 10.57997 10.59656 10.63188 10.65732 10.67743 10.80575 10.90926 11.08610 11.11195 11.18343 11.42890 11.45507 11.92222 14.42240 14.47196 14.48328 14.51300 14.68437 14.69963 14.87610 14.91255 15.13098 15.14348 23.98037 24.26693 24.32330 24.42455 24.49772 24.50704 24.54104 24.86687 24.90702 25.05238 25.21679 25.29678 25.34606 25.56916 25.73234 26.01508 26.08088 26.28751 26.78195 27.20532 27.47155 28.07065 28.37282 28.49605 36.12945 36.18870 36.35056 50.28547 50.50168 216.02004 216.06819 216.18294 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 Cl O 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 -0.268106 -0.319418 -0.278245 -0.496353 -0.709629 -0.077961 -0.601825 -0.899758 -0.406046 -0.115164 -0.079515 -0.085576 0.877901 -0.607718 -0.035814 0.236536 0.496437 0.781774 0.119086 -0.280623 -0.563018 -0.402303 0.915860 0.177245 0.213958 0.160120 0.161172 0.137360 0.142957 0.157582 0.199683 0.176488 0.143039 0.177972 0.257593 0.195863 0.179232 0.159465 0.159746 -0.00000 1.7625 4.0044 -1.9002 4.7700 -169.6998 -157.8960 -158.9542 -17.4006 7.1784 3.7943 -7.5165 4.2874 3.2291 -17.4006 7.1784 3.7943 93.5220 37.8328 -12.5966 36.2974 100.5493 -7.7719 2.1120 2.0437 -5.3891 -2.9022 -11695.3413 -3217.2719 -744.0640 -410.0282 -51.8655 -210.0140 47.5340 26.1969 5.6371 -2596.6322 -1981.3300 -627.6727 -5.9848 40.0171 16.6532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-301 PAULAPLA 2021-12-09T00:00:00.000 0 Single Point prochloraz CONF266 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9637575 RMSD=4.776e-09 Dipole=0.2985517,-1.8278224,0.3029918 Quadrupole=1.2496494,-5.4178004,4.168151,14.2176245,-0.9011327,0.5348681 PG=C01 [X(C15H16Cl3N3O2)] 0 0.963297678 1.6834191198 0.3066346594 0 2.0035759362 -3.5084081726 -0.917767646 0 6.0512147865 0.0893531148 -0.6670135936 0 0.3071111413 -1.1908916291 -0.1498081762 0 -2.6970540999 1.2310992556 -1.5863483924 0 -2.411587191 -0.2963554698 0.0806499141 0 -2.9192904898 1.9705140326 0.5717547098 0 -3.7959121844 3.8474072197 1.383818547 0 -2.8429993 -0.821935546 1.3872087978 0 -1.9494676609 -1.2762225663 -0.9102106982 0 -4.1636353892 -1.6015986966 1.3105482672 0 -0.5140126925 -1.0242156777 -1.3291878897 0 -2.676781876 0.9484871886 -0.4022272036 0 -5.3385432316 -0.7436022329 0.8338710874 0 1.621261402 -0.8843206804 -0.3120432232 0 -2.2265382505 2.2585764552 1.74441674 0 -3.8383374084 2.9833907039 0.4041237606 0 2.0986292863 0.4172140532 -0.1030623962 0 2.5592231064 -1.8722296909 -0.6416028114 0 -2.7849025126 3.4108902827 2.2197538587 0 3.4497626479 0.7289015371 -0.208602059 0 3.9164199795 -1.5901202534 -0.7507562571 0 4.3437210267 -0.2853968483 -0.5320412052 0 -2.0361454242 -1.4533402805 1.7674074269 0 -2.9623561811 0.0042008508 2.0831413243 0 -2.5871261741 -1.2511683825 -1.7971498308 0 -2.0188318732 -2.2666616034 -0.461058341 0 -4.3668295599 -1.995385412 2.3125838664 0 -4.0482682517 -2.4737375703 0.6579312783 0 -0.2113494491 -1.7516097134 -2.0899212465 0 -0.3958519814 -0.0130657979 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