Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imazalil CONF4 octanol EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2904825/Gau-21759.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2904825/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF4/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imazalil CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 -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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7322 1.7285 1.4048 1.4197 1.4414 1.3678 1.3527 1.3056 1.3655 1.5333 1.513 1.0954 1.0912 1.09 1.3903 1.3931 1.388 1.3829 1.0828 1.3633 1.0776 1.0798 1.4963 1.092 1.0967 1.3826 1.0812 1.3859 1.0812 1.0791 1.3266 1.0862 1.0826 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.7746 126.4033 126.6507 106.8317 105.4042 105.441 111.9486 110.527 110.5877 108.3488 109.8542 112.0924 108.7597 108.8641 110.2263 109.3416 107.4352 123.6236 119.0617 117.258 120.9032 117.0491 122.0469 122.1191 119.2805 118.6003 105.5551 122.2898 132.1537 111.9458 122.0417 126.008 112.5974 105.1915 111.277 110.1645 110.1802 107.182 118.7172 120.4686 120.8139 118.7424 120.3616 120.8957 119.1606 119.7255 121.1139 110.2597 121.9241 127.8159 123.555 116.4632 119.9816 121.6794 121.7864 116.5342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -169.4731 70.2204 -52.5913 64.7333 -175.2722 -59.5354 -84.3109 153.5538 36.7814 91.2821 -30.8532 -147.6255 176.855 -3.5285 0.5478 -179.8356 -176.9007 3.8239 -0.6054 -179.8808 0.3913 179.632 -0.0263 -179.8447 178.4869 -60.2179 57.6702 -60.3163 60.9789 178.8671 60.1356 -178.5692 -60.681 -141.5901 41.2276 101.1513 -76.031 -18.3975 164.4201 2.8941 -176.785 -179.8765 0.4444 176.9614 -3.1343 -0.3994 179.505 -179.7697 0.0206 -0.0789 179.7115 -0.0101 -179.8371 -179.915 0.2579 -0.3311 179.4738 -179.8939 -0.089 -119.4605 60.3769 123.461 -56.7017 5.4106 -174.7521 179.6243 -0.3551 -0.1653 179.8553 -179.5808 0.3985 0.2453 -179.7754 -179.3956 0.5809 0.7725 -179.251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1704.7876733142 33 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= 518 RedAO= T EigKep= 1.22D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.05D-07 NBFU= 516 Berny optimization. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00512 0.00893 0.01027 0.01214 0.01547 0.01593 0.01756 0.01782 0.02202 0.02254 0.02262 0.02277 0.02292 0.02296 0.02301 0.02331 0.02424 0.02461 0.02545 0.02737 0.03067 0.03088 0.04162 0.04736 0.05253 0.05760 0.06100 0.06700 0.07010 0.08035 0.09232 0.11564 0.13042 0.14184 0.15131 0.15776 0.15987 0.16000 0.16000 0.16001 0.16002 0.16003 0.16049 0.17677 0.18650 0.20637 0.21952 0.22268 0.22379 0.23221 0.23706 0.24231 0.24730 0.24951 0.25008 0.26266 0.26946 0.28437 0.30266 0.31679 0.31900 0.32700 0.33327 0.34139 0.34360 0.34677 0.34742 0.34833 0.35280 0.35536 0.35670 0.35702 0.35854 0.35918 0.36074 0.36183 0.36292 0.39999 0.42171 0.43404 0.43751 0.45146 0.45716 0.47496 0.47895 0.48194 0.48968 0.49131 0.51889 0.56468 0.60520 0.63577 -5.54003545e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.33685 3.33081 2.69619 2.72929 2.75149 2.60813 2.57617 2.49332 2.60992 2.90725 2.87332 2.06421 2.06149 2.06049 2.63896 2.64494 2.63405 2.62417 2.04789 2.58826 2.03702 2.03956 2.83567 2.06511 2.07121 2.62244 2.04388 2.62965 2.04544 2.03988 2.51573 2.05674 2.05130 2.05401 1.99946 2.20308 2.21199 1.86561 1.83921 1.82835 1.95184 1.91776 1.95083 1.89548 1.91719 1.96038 1.89809 1.89922 1.91406 1.89825 1.89268 2.16063 2.07676 2.04541 2.11241 2.03691 2.13385 2.13230 2.06758 2.08327 1.84575 2.12445 2.31299 1.95096 2.12572 2.20650 1.95999 1.81955 1.92362 1.93243 1.93462 1.88933 2.06481 2.10523 2.11314 2.06775 2.10817 2.10726 2.07556 2.08539 2.12223 1.92319 2.12529 2.23470 2.15931 2.02239 2.10142 2.12496 2.11881 2.03940 -2.94566 1.22132 -0.91253 1.17925 -3.01101 -0.98699 -1.45527 2.70605 0.64750 1.60024 -0.52163 -2.58018 3.07783 -0.06267 0.00830 -3.13219 -3.07830 0.06387 -0.00925 3.13292 0.00609 -3.13611 -0.00058 -3.13975 3.08672 -1.08374 0.98339 -1.07960 1.03313 3.10026 1.03827 -3.13219 -1.06505 -2.45041 0.72184 1.78905 -1.32190 -0.31622 2.85602 0.02539 -3.11285 3.13684 -0.00140 3.11466 -0.03595 0.00170 3.13428 -3.13706 0.00196 0.00132 3.14033 -0.00190 3.14011 -3.13440 0.00761 -0.00489 3.13409 3.13543 -0.00878 -2.07617 1.05320 2.18103 -0.97279 0.08395 -3.06987 -3.14061 -0.00150 0.00357 -3.14051 3.14089 0.00179 -0.00113 -3.14023 -3.13279 0.00258 0.02156 -3.12625 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -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 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-0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00007 0.00006 -0.00012 -0.00011 -0.00007 0.00008 0.00012 0.00005 0.00005 0.00009 0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00005 0.00002 -0.00003 -0.00000 -0.00024 -0.00025 -0.00023 -0.00024 -0.00026 -0.00023 -0.00021 -0.00023 -0.00020 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00004 -0.00003 0.00006 -0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00006 0.00003 0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00004 0.00004 0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00004 -0.00004 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 0.00001 0.00007 0.00003 0.00000 -0.00002 -0.00003 -0.00000 0.00008 0.00008 0.00010 0.00003 0.00001 -0.00006 -0.00008 0.00006 -0.00003 0.00015 0.00006 -0.00016 -0.00007 0.00012 0.00007 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00008 -0.00006 -0.00006 -0.00009 -0.00010 -0.00007 -0.00009 -0.00007 -0.00005 -0.00002 0.00002 0.00004 -0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 0.00004 -0.00005 -0.00009 -0.00003 -0.00007 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00004 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -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 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00007 0.00012 0.00007 -0.00005 -0.00007 -0.00006 0.00006 0.00010 0.00004 0.00013 0.00016 0.00011 0.00003 -0.00001 -0.00003 -0.00007 0.00004 -0.00002 0.00009 0.00004 -0.00011 -0.00006 0.00009 0.00007 -0.00024 -0.00026 -0.00027 -0.00028 -0.00030 -0.00031 -0.00027 -0.00029 -0.00030 -0.00011 -0.00011 -0.00008 -0.00008 -0.00006 -0.00006 0.00006 0.00001 0.00006 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00008 -0.00005 -0.00003 -0.00000 -0.00005 -0.00006 -0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00000 -0.00002 -0.00000 -0.00002 0.00004 0.00003 0.00003 0.00001 -0.00000 -0.00002 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00000 3.33684 3.33079 2.69618 2.72922 2.75146 2.60813 2.57619 2.49331 2.60992 2.90725 2.87333 2.06421 2.06148 2.06049 2.63897 2.64494 2.63405 2.62418 2.04789 2.58825 2.03702 2.03956 2.83571 2.06511 2.07121 2.62245 2.04388 2.62965 2.04544 2.03988 2.51573 2.05674 2.05130 2.05401 1.99945 2.20308 2.21199 1.86562 1.83920 1.82835 1.95182 1.91779 1.95080 1.89546 1.91722 1.96037 1.89809 1.89927 1.91404 1.89821 1.89270 2.16063 2.07676 2.04540 2.11241 2.03691 2.13386 2.13231 2.06756 2.08328 1.84574 2.12446 2.31299 1.95096 2.12573 2.20649 1.96001 1.81955 1.92366 1.93240 1.93460 1.88933 2.06482 2.10524 2.11312 2.06775 2.10819 2.10725 2.07555 2.08540 2.12223 1.92322 2.12528 2.23468 2.15932 2.02238 2.10143 2.12496 2.11880 2.03940 -2.94559 1.22144 -0.91246 1.17920 -3.01109 -0.98705 -1.45520 2.70614 0.64754 1.60038 -0.52147 -2.58007 3.07785 -0.06268 0.00827 -3.13226 -3.07826 0.06386 -0.00916 3.13296 0.00597 -3.13617 -0.00048 -3.13967 3.08647 -1.08400 0.98312 -1.07989 1.03282 3.09995 1.03800 -3.13248 -1.06535 -2.45052 0.72173 1.78896 -1.32198 -0.31629 2.85596 0.02545 -3.11284 3.13690 -0.00139 3.11469 -0.03596 0.00173 3.13427 -3.13714 0.00191 0.00128 3.14033 -0.00195 3.14006 -3.13441 0.00760 -0.00493 3.13407 3.13544 -0.00875 -2.07617 1.05317 2.18103 -0.97281 0.08399 -3.06984 -3.14058 -0.00149 0.00356 -3.14052 3.14090 0.00181 -0.00111 -3.14020 -3.13280 0.00256 0.02157 -3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000966 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.656139e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7658 1.7626 1.4268 1.4443 1.456 1.3802 1.3632 1.3194 1.3811 1.5385 1.5205 1.0923 1.0909 1.0904 1.3965 1.3996 1.3939 1.3887 1.0837 1.3696 1.0779 1.0793 1.5006 1.0928 1.096 1.3877 1.0816 1.3915 1.0824 1.0795 1.3313 1.0884 1.0855 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5609 126.2274 126.7375 106.8917 105.3789 104.7565 111.8321 109.8798 111.7742 108.6029 109.8467 112.3215 108.7524 108.8176 109.6674 108.7617 108.4424 123.7951 118.9895 117.1934 121.0324 116.7065 122.2608 122.1721 118.4634 119.3625 105.7539 121.7218 132.5243 111.782 121.7949 126.4231 112.2993 104.2525 110.2152 110.7204 110.8455 108.2508 118.305 120.6211 121.0738 118.4735 120.7894 120.737 118.9208 119.4839 121.5951 110.191 121.7702 128.0387 123.7194 115.8744 120.4025 121.7512 121.3987 116.8493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -168.7741 69.9765 -52.2844 67.5661 -172.5182 -56.5502 -83.3806 155.045 37.0988 91.6872 -29.8872 -147.8334 176.3464 -3.5906 0.4757 -179.4613 -176.3734 3.6595 -0.53 179.5029 0.3487 -179.686 -0.033 -179.8942 176.8558 -62.0938 56.3442 -61.8566 59.1937 177.6317 59.4887 -179.461 -61.023 -140.3981 41.3581 102.5047 -75.739 -18.1182 163.638 1.4545 -178.3531 179.7275 -0.0802 178.4567 -2.0598 0.0975 179.581 -179.7401 0.1125 0.0754 179.9279 -0.1091 179.9152 -179.5882 0.4362 -0.2804 179.5699 179.6469 -0.5028 -118.9558 60.3438 124.9637 -55.7367 4.8098 -175.8906 -179.9438 -0.0859 0.2043 -179.9377 179.9596 0.1025 -0.0647 -179.9218 -179.4955 0.1481 1.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0406085195 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341934 0.000000 4.335894 6.683875 0.000000 3.557714 6.554578 3.637742 0.000000 4.053218 6.372078 5.669345 2.203246 0.000000 3.126667 6.029551 1.404835 2.468041 4.376962 0.000000 3.938146 6.669046 2.339165 1.441403 3.591107 1.533331 0.000000 2.721562 4.518740 2.419017 2.952159 4.241018 1.512997 2.504361 0.000000 1.732167 3.974579 3.645068 3.389156 4.052057 2.559600 3.465133 1.390272 0.000000 3.992237 3.977425 2.857267 3.783731 4.923526 2.505492 3.185281 1.393079 2.376466 0.000000 3.575103 7.434329 4.504655 1.367774 2.238852 3.305786 2.507688 3.918254 4.029876 4.967207 0.000000 3.841694 5.863805 4.551186 1.352667 1.305586 3.353947 2.497015 3.242413 3.417552 3.795991 2.184485 0.000000 4.545771 6.845218 1.419667 4.823049 6.741511 2.379185 3.659306 2.997864 3.961513 3.419126 5.542477 5.701410 0.000000 2.667163 2.688535 4.789719 4.438876 4.587051 3.836663 4.632890 2.430509 1.388030 2.765515 5.115233 4.088290 5.004174 0.000000 4.497148 2.698954 4.208131 4.748662 5.382128 3.796404 4.420877 2.429316 2.765843 1.382884 5.889826 4.412676 4.576338 2.410932 0.000000 3.956892 1.728533 4.998064 5.007795 5.215090 4.301390 5.005568 2.790239 2.383748 2.382528 5.935604 4.525292 5.245131 1.382565 1.385932 0.000000 3.876736 7.314653 5.640178 2.174732 1.365516 4.342267 3.579854 4.571248 4.373446 5.527847 1.363294 2.125161 6.654390 5.176303 6.194262 6.023300 0.000000 4.405377 7.709432 2.426287 5.182972 7.067606 2.950368 4.213652 3.777198 4.398398 4.575748 5.549121 6.217122 1.496300 5.558699 5.697972 6.107639 6.706754 0.000000 4.027827 7.567183 3.473704 5.709460 7.331476 3.616188 4.996661 4.103972 4.313504 5.029945 5.915632 6.637158 2.488635 5.354135 5.951080 6.078576 6.929397 1.326638 0.000000 2.598757 6.520079 2.062171 2.709152 4.502379 1.095365 2.146714 2.148186 2.680748 3.394611 3.085565 3.730068 2.605750 4.062218 4.568074 4.816454 4.173011 2.571657 3.004196 0.000000 4.713796 6.506597 2.593098 2.068810 3.909045 2.167648 1.091185 2.759303 3.886849 2.934596 3.331268 2.660625 3.982796 4.850209 4.111903 4.923627 4.205718 4.839028 5.715244 3.056881 0.000000 4.608533 7.739746 2.558789 2.069254 4.236277 2.155550 1.090032 3.444444 4.394627 4.144737 2.691817 3.301396 3.846250 5.638436 5.439161 6.059775 3.944411 4.190053 5.105183 2.470914 1.758301 0.000000 4.861416 4.824430 2.570342 4.059155 5.455293 2.685041 3.157865 2.142082 3.362166 1.082769 5.328452 4.213679 3.267885 3.848212 2.125630 3.359115 6.027566 4.613565 5.312890 3.719247 2.647710 3.967433 0.000000 3.863271 8.221603 4.492552 2.146374 3.297960 3.459117 2.810655 4.375474 4.554464 5.521032 1.077645 3.212165 5.426782 5.768851 6.566415 6.655028 2.234243 5.191957 5.572434 2.996092 3.773439 2.618340 5.806250 0.000000 4.332276 5.248170 4.587355 2.132056 2.127982 3.553175 2.797242 3.146170 3.469038 3.289476 3.215342 1.079848 5.740089 3.896187 3.734206 4.001293 3.178125 6.490019 6.965798 4.178267 2.558695 3.727807 3.651427 4.195281 0.000000 5.634042 7.508934 2.005118 5.631164 7.624522 3.268309 4.337200 3.894169 4.956417 4.028318 6.413371 6.514704 1.092031 5.913314 5.144438 5.978465 7.569112 2.134943 3.211571 3.605856 4.480532 4.396424 3.619134 6.264820 6.468017 0.000000 4.292920 5.971676 2.085193 5.106682 6.797183 2.672058 4.096184 2.692097 3.485026 2.953048 5.894286 5.775945 1.096657 4.310909 3.883552 4.464257 6.856271 2.138626 2.610956 2.958131 4.343327 4.526424 3.008021 5.925708 5.703856 1.761460 0.000000 2.791621 2.838724 5.731642 5.092370 4.890436 4.706535 5.478503 3.406388 2.148853 3.846705 5.555032 4.663427 5.864882 1.081201 3.392630 2.147543 5.425390 6.238220 5.839925 4.750758 5.786967 6.451386 4.929412 6.202651 4.585693 6.814065 5.156107 0.000000 5.578269 2.856300 4.851722 5.567888 6.166619 4.648041 5.157732 3.404807 3.846973 2.143053 6.784551 5.163441 5.205617 3.392602 1.081150 2.151390 7.073593 6.457320 6.789836 5.507740 4.660618 6.139720 2.447744 7.482014 4.340203 5.594497 4.510920 4.289173 0.000000 4.411817 8.036645 6.601991 3.229541 2.141869 5.298673 4.601360 5.527445 5.172192 6.536258 2.197074 3.152896 7.547709 5.901831 7.142302 6.843485 1.079134 7.455703 7.568833 4.991279 5.267252 4.863718 7.080601 2.748693 4.168280 8.488477 7.751479 5.987543 8.040351 0.000000 5.065204 8.673923 2.789852 5.378403 7.374754 3.399997 4.370675 4.515418 5.210748 5.336903 5.615999 6.551923 2.206159 6.456066 6.555381 7.028791 6.871574 1.086163 2.092812 2.960122 5.037869 4.069194 5.252587 5.085453 6.913592 2.540902 3.092175 7.138068 7.296830 7.578053 0.000000 4.456335 8.430626 4.375201 6.289602 7.840713 4.429790 5.693711 5.010090 5.077367 6.035249 6.277895 7.274555 3.480234 6.125387 6.947648 6.974319 7.277114 2.107284 1.082641 3.640989 6.511906 5.682201 6.345312 5.793818 7.719232 4.122002 3.691231 6.485423 7.821425 7.794156 2.438094 0.000000 3.703231 6.740881 3.762929 5.867364 7.290523 3.761287 5.250910 3.828370 3.828533 4.667255 6.168550 6.609493 2.744221 4.664188 5.380690 5.367590 7.039113 2.109759 1.084290 3.275171 5.893120 5.568506 5.100267 5.993191 6.842477 3.527174 2.407187 5.086792 6.218551 7.690965 3.070031 1.842996 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3476662 0.2721752 0.2006454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401424 0.000000 4.386736 6.727704 0.000000 3.626705 6.717287 3.668144 0.000000 4.127180 6.625073 5.725999 2.221303 0.000000 3.162570 6.079430 1.426763 2.487647 4.414338 0.000000 3.993444 6.770299 2.349611 1.456026 3.624235 1.538452 0.000000 2.758730 4.560177 2.441536 3.010884 4.326459 1.520495 2.532627 0.000000 1.765787 4.011107 3.669629 3.474140 4.172316 2.573745 3.511556 1.396478 0.000000 4.035820 4.015326 2.875518 3.852813 5.033943 2.516686 3.216907 1.399641 2.386547 0.000000 3.646043 7.613675 4.528583 1.380165 2.255925 3.325118 2.529848 3.979056 4.122912 5.040261 0.000000 3.913972 6.076029 4.603203 1.363250 1.319409 3.386131 2.520522 3.319348 3.522972 3.893602 2.203792 0.000000 4.590483 6.862880 1.444279 4.873051 6.818369 2.415502 3.691056 3.028088 3.980236 3.446518 5.578606 5.776816 0.000000 2.696890 2.719983 4.814863 4.553441 4.765151 3.857603 4.696855 2.443575 1.393880 2.780915 5.241874 4.239291 5.013026 0.000000 4.542816 2.730839 4.225478 4.849288 5.544833 3.814065 4.472349 2.440728 2.778033 1.388651 5.998059 4.554056 4.588785 2.426043 0.000000 3.991538 1.762586 5.013379 5.123668 5.406709 4.316949 5.065627 2.797600 2.388118 2.388994 6.062812 4.687359 5.244763 1.387737 1.391550 0.000000 3.949447 7.545002 5.679727 2.192549 1.381109 4.370951 3.610098 4.647889 4.486847 5.624814 1.369649 2.148215 6.707408 5.339031 6.337619 6.192883 0.000000 4.497457 7.776463 2.445885 5.237373 7.152009 3.005220 4.247255 3.844329 4.468495 4.633256 5.586061 6.300382 1.500571 5.620217 5.749602 6.155618 6.762765 0.000000 4.105956 7.661148 3.495030 5.751681 7.407668 3.658566 5.020311 4.179570 4.391823 5.109984 5.929153 6.716793 2.498378 5.431431 6.032293 6.152252 6.966028 1.331267 0.000000 2.632589 6.563845 2.070934 2.724562 4.531348 1.092331 2.152255 2.152405 2.693459 3.401714 3.099553 3.755681 2.623509 4.079073 4.580817 4.826951 4.193222 2.623756 3.029335 0.000000 4.753447 6.591411 2.603957 2.081181 3.942234 2.164847 1.090892 2.768103 3.911590 2.949825 3.356924 2.679440 4.016550 4.894215 4.148044 4.966649 4.240157 4.871256 5.743753 3.055267 0.000000 4.662380 7.831348 2.542571 2.081608 4.268337 2.152857 1.090366 3.462785 4.434639 4.163461 2.711820 3.323946 3.849773 5.694638 5.477599 6.109036 3.972203 4.184850 5.085383 2.471631 1.769610 0.000000 4.896858 4.870341 2.573666 4.094336 5.532316 2.680032 3.159836 2.139903 3.367744 1.083696 5.367561 4.277204 3.295439 3.864591 2.139751 3.372401 6.090103 4.653744 5.377415 3.710689 2.639267 3.955826 0.000000 3.920924 8.364899 4.489487 2.152048 3.316790 3.460097 2.819988 4.412271 4.622345 5.566425 1.077943 3.228647 5.430041 5.864571 6.641986 6.747622 2.243593 5.191705 5.540032 2.994610 3.789149 2.628288 5.818966 0.000000 4.389598 5.460506 4.642924 2.138632 2.143993 3.581359 2.814686 3.215290 3.556845 3.391190 3.232782 1.079287 5.822243 4.034704 3.884547 4.164776 3.202038 6.578568 7.057768 4.197815 2.572051 3.745664 3.724415 4.208262 0.000000 5.675114 7.482371 2.014279 5.670827 7.689132 3.294031 4.358463 3.900200 4.955706 4.018284 6.447020 6.574037 1.092807 5.894967 5.113837 5.940412 7.616681 2.146232 3.234986 3.627207 4.499444 4.398096 3.610521 6.272846 6.530144 0.000000 4.280536 5.959340 2.093137 5.127100 6.847050 2.666040 4.099564 2.683385 3.452446 2.965489 5.897514 5.826514 1.096035 4.273400 3.879654 4.431855 6.878106 2.150237 2.632442 2.924964 4.354425 4.505789 3.041280 5.894540 5.767761 1.773623 0.000000 2.813688 2.865457 5.756619 5.211733 5.081280 4.728287 5.546059 3.419974 2.156040 3.862480 5.692812 4.817662 5.868977 1.081575 3.408063 2.155230 5.604559 6.298510 5.913329 4.770033 5.834030 6.514102 4.946154 6.311546 4.721530 6.793414 5.110198 0.000000 5.625098 2.876397 4.872501 5.670615 6.334379 4.670333 5.212484 3.420032 3.860436 2.153777 6.895804 5.307167 5.221490 3.405991 1.082402 2.155842 7.221723 6.506383 6.872098 5.523657 4.704083 6.181513 2.474143 7.560435 4.496844 5.562934 4.521878 4.302128 0.000000 4.480316 8.277084 6.638088 3.248326 2.154671 5.325751 4.632139 5.601796 5.284432 6.632136 2.205274 3.175326 7.594272 6.067595 7.287162 7.017368 1.079461 7.505022 7.594842 5.010643 5.303012 4.893410 7.142385 2.763962 4.192525 8.532071 7.765454 6.176025 8.191179 0.000000 5.189271 8.745566 2.796071 5.434317 7.459807 3.460228 4.402923 4.583078 5.295615 5.382115 5.664467 6.630807 2.204933 6.531326 6.597929 7.079504 6.936365 1.088378 2.103177 3.040212 5.061200 4.064478 5.269231 5.105614 6.990765 2.540978 3.099193 7.219559 7.330910 7.640576 0.000000 4.563972 8.550577 4.396591 6.333892 7.920154 4.479462 5.719128 5.098134 5.180215 6.124017 6.292623 7.356919 3.492399 6.230552 7.043413 7.070917 7.315449 2.114590 1.085502 3.683118 6.540338 5.661257 6.411499 5.762034 7.812704 4.147495 3.715588 6.593333 7.915643 7.822095 2.453421 0.000000 3.729316 6.825725 3.781648 5.898366 7.357202 3.783072 5.265146 3.888416 3.878091 4.748493 6.166190 6.682239 2.749286 4.718647 5.464516 5.433146 7.061261 2.112215 1.086937 3.262335 5.917119 5.542108 5.175364 5.942665 6.933334 3.547860 2.424300 5.129740 6.309534 7.700156 3.078631 1.850815 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408552 0.2632578 0.1946704 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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1680.0891610956 33 33 33 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 -0.0392562353 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1688.0064281237 33 33 33 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 -0.0401590648 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1684.7037295445 33 33 33 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 -0.0397774486 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1685.1388881388 33 33 33 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 -0.0398210985 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1685.7786597035 33 33 33 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 -0.0398659824 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1686.3531687043 33 33 33 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 -0.0399245064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1685.9478955683 33 33 33 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 -0.0398885218 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1685.8013698676 33 33 33 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 -0.0398756068 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1685.7615066971 33 33 33 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 -0.0398724040 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 518 RedAO= T EigKep= 1.29D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.60D-07 NBFU= 516 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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.85044739541 -1647.03821185844 -0.187764463024 -1647.27888984725 -0.240677988813 -1647.29257353939 -0.013683692143 -1647.30206364581 -0.009490106420 -1647.30239648472 -0.000332838909 -1647.30242388295 -0.000027398233 -1647.30242651433 -0.000002631378 -1647.30242689392 -0.000000379586 -1647.30242691630 -0.000000022386 -1647.30242692007 -0.000000003768 -1647.30242692028 -0.000000000205 -1647.30242692016 0.000000000116 -1647.30242692035 -0.000000000191 -1647.30242692022 0.000000000130 -1647.30242692025 -0.000000000024 -1647.30242692 16 1.642501058587e+03 -7.287676221168e+03 2.293128618523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. -1.22425241e+00 -2.13409863e+00 -7.28524971e-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 17 17 8 7 7 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 -0.007389412 -0.000291531 -0.013195737 0.012739413 -0.008460742 0.000081124 -0.005164366 0.003479953 0.011305572 -0.000299014 0.003554276 0.002681970 0.002325504 -0.015898449 -0.002335681 -0.002611508 -0.007894103 -0.005437946 -0.002508509 0.005600445 0.005822359 0.000212831 0.001701052 0.000593680 0.003832713 -0.000109042 0.005288175 0.000001010 0.001708493 0.004369149 -0.008109586 0.004823495 -0.006285632 0.011388455 -0.000038139 0.013792122 0.007560213 0.009277027 -0.003566045 0.001831359 -0.002680209 -0.004184407 0.001913848 0.000928905 0.004674005 -0.006404732 0.004194570 -0.000246993 -0.009223774 -0.003214850 -0.010779916 -0.001115089 0.001815774 0.000248674 0.000962727 -0.000302019 -0.004007256 0.000430030 0.000183785 0.001598683 0.001614454 0.000320236 -0.000299893 -0.000241999 0.001085297 -0.000847730 -0.001454703 0.000880879 -0.000131161 0.000353386 0.000588514 0.000187445 0.000109438 0.000946616 -0.000294955 -0.000729620 0.000372987 0.001409978 0.000016698 -0.001968659 0.000235136 0.000023716 -0.000271120 -0.000462769 0.000982413 -0.000424076 0.000607882 -0.000227333 -0.000183107 -0.000425556 -0.001578537 0.000279485 0.001038295 -0.000911463 0.000881219 -0.001734939 0.001671437 -0.000886962 0.000302367 0.015898449 0.004643225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.30544013745 -1647.30544095482 -0.000000817368 -1647.30544095809 -0.000000003271 -1647.30544096409 -0.000000005998 -1647.30544096431 -0.000000000222 -1647.30544096433 -0.000000000023 -1647.30544096435 -0.000000000020 -1647.30544096447 -0.000000000114 -1647.30544096 8 1.641973409995e+03 -7.249196706966e+03 2.274199026325e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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) PT57745.400S Thu Nov 25 23:34:55 2021 -9.82076887e-01 -2.31174740e+00 -7.48146958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.305441 4.395E-9 5.445E-6 1.0104132,-9.3032869,8.2928737,-7.1407034,2.8940898,-0.3764681 C01 [X(C14H14Cl2N2O1)] 0.0426575 2.5645527 0.538168 -0.000001159 -0.000001943 0.000002799 -0.000001585 0.000001032 -0.000004595 0.000013794 0.000011614 -0.000005793 0.000008020 0.000006133 -0.000007765 0.000008539 0.000004301 0.000003950 -0.000003040 0.000007736 -0.000005920 -0.000005754 -0.000007752 0.000000515 -0.000004215 0.000004058 0.000004046 0.000000520 -0.000004031 0.000000817 0.000000534 -0.000000334 -0.000001117 -0.000003128 -0.000001796 0.000003395 -0.000010084 -0.000009069 0.000005990 -0.000008929 -0.000022760 0.000016129 -0.000003380 -0.000002605 -0.000008661 0.000005862 -0.000001790 -0.000001150 0.000002143 0.000000109 0.000001174 0.000002460 0.000010235 0.000010764 -0.000002378 0.000004466 -0.000012246 -0.000002538 -0.000002055 -0.000002031 -0.000003507 -0.000001029 0.000001414 0.000004510 0.000001588 -0.000002858 0.000005035 0.000003985 0.000003947 0.000001493 0.000002197 -0.000001471 -0.000003249 0.000000263 0.000004429 0.000002670 -0.000001384 0.000005096 0.000000725 0.000001133 -0.000003764 0.000001099 0.000002317 -0.000004807 -0.000001354 -0.000001155 0.000001021 0.000003848 0.000001149 -0.000005271 -0.000001878 -0.000000986 0.000006138 0.000000353 -0.000001134 0.000000376 -0.000002404 -0.000001836 -0.000001819 -0.000003022 -0.000000657 -0.000002731 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imazalil CONF4 octanol EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF4 octanol 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/imazalil/octanol/CONF4/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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7658 1.7626 1.4268 1.4443 1.456 1.3802 1.3632 1.3194 1.3811 1.5385 1.5205 1.0923 1.0909 1.0904 1.3965 1.3996 1.3939 1.3887 1.0837 1.3696 1.0779 1.0793 1.5006 1.0928 1.096 1.3877 1.0816 1.3915 1.0824 1.0795 1.3313 1.0884 1.0855 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5609 126.2274 126.7375 106.8917 105.3789 104.7565 111.8321 109.8798 111.7742 108.6029 109.8467 112.3215 108.7524 108.8176 109.6674 108.7617 108.4424 123.7951 118.9895 117.1934 121.0324 116.7065 122.2608 122.1721 118.4634 119.3625 105.7539 121.7218 132.5243 111.782 121.7949 126.4231 112.2993 104.2525 110.2152 110.7204 110.8455 108.2508 118.305 120.6211 121.0738 118.4735 120.7894 120.737 118.9208 119.4839 121.5951 110.191 121.7702 128.0387 123.7194 115.8744 120.4025 121.7512 121.3987 116.8493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -168.7741 69.9765 -52.2844 67.5661 -172.5182 -56.5502 -83.3806 155.045 37.0988 91.6872 -29.8872 -147.8334 176.3464 -3.5906 0.4757 -179.4613 -176.3734 3.6595 -0.53 179.5029 0.3487 -179.686 -0.033 -179.8942 176.8558 -62.0938 56.3442 -61.8566 59.1937 177.6317 59.4887 -179.461 -61.023 -140.3981 41.3581 102.5047 -75.739 -18.1182 163.638 1.4545 -178.3531 179.7275 -0.0802 178.4567 -2.0598 0.0975 179.581 -179.7401 0.1125 0.0754 179.9279 -0.1091 179.9152 -179.5882 0.4362 -0.2804 179.5699 179.6469 -0.5028 -118.9558 60.3438 124.9637 -55.7367 4.8098 -175.8906 -179.9438 -0.0859 0.2043 -179.9377 179.9596 0.1025 -0.0647 -179.9218 -179.4955 0.1481 1.2352 -179.1212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00314 0.00361 0.00451 0.00622 0.00852 0.01005 0.01170 0.01468 0.01687 0.01721 0.01812 0.01969 0.02039 0.02307 0.02487 0.02509 0.02701 0.02956 0.03186 0.03266 0.04181 0.04421 0.05016 0.05253 0.05447 0.05823 0.06207 0.06923 0.07273 0.07435 0.08319 0.10027 0.10096 0.10373 0.10650 0.11039 0.11268 0.11642 0.11791 0.12299 0.12449 0.12544 0.13961 0.15148 0.15414 0.16627 0.16856 0.17958 0.18298 0.18697 0.19648 0.20446 0.22373 0.23034 0.23997 0.24185 0.24293 0.24527 0.25294 0.25664 0.27959 0.29265 0.31007 0.31730 0.32603 0.32768 0.33788 0.33947 0.34472 0.34821 0.35059 0.35246 0.35457 0.35564 0.36168 0.36203 0.36432 0.36833 0.36918 0.37306 0.38273 0.40319 0.41506 0.41933 0.43759 0.44426 0.45969 0.46444 0.49417 0.50943 0.56555 0.62313 Angle between quadratic step and forces= 72.78 degrees. 1 2 0.00040543 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.33685 3.33081 2.69619 2.72929 2.75149 2.60813 2.57617 2.49332 2.60992 2.90725 2.87332 2.06421 2.06149 2.06049 2.63896 2.64494 2.63405 2.62417 2.04789 2.58826 2.03702 2.03956 2.83567 2.06511 2.07121 2.62244 2.04388 2.62965 2.04544 2.03988 2.51573 2.05674 2.05130 2.05401 1.99946 2.20308 2.21199 1.86561 1.83921 1.82835 1.95184 1.91776 1.95083 1.89548 1.91719 1.96038 1.89809 1.89922 1.91406 1.89825 1.89268 2.16063 2.07676 2.04541 2.11241 2.03691 2.13385 2.13230 2.06758 2.08327 1.84575 2.12445 2.31299 1.95096 2.12572 2.20650 1.95999 1.81955 1.92362 1.93243 1.93462 1.88933 2.06481 2.10523 2.11314 2.06775 2.10817 2.10726 2.07556 2.08539 2.12223 1.92319 2.12529 2.23470 2.15931 2.02239 2.10142 2.12496 2.11881 2.03940 -2.94566 1.22132 -0.91253 1.17925 -3.01101 -0.98699 -1.45527 2.70605 0.64750 1.60024 -0.52163 -2.58018 3.07783 -0.06267 0.00830 -3.13219 -3.07830 0.06387 -0.00925 3.13292 0.00609 -3.13611 -0.00058 -3.13975 3.08672 -1.08374 0.98339 -1.07960 1.03313 3.10026 1.03827 -3.13219 -1.06505 -2.45041 0.72184 1.78905 -1.32190 -0.31622 2.85602 0.02539 -3.11285 3.13684 -0.00140 3.11466 -0.03595 0.00170 3.13428 -3.13706 0.00196 0.00132 3.14033 -0.00190 3.14011 -3.13440 0.00761 -0.00489 3.13409 3.13543 -0.00878 -2.07617 1.05320 2.18103 -0.97279 0.08395 -3.06987 -3.14061 -0.00150 0.00357 -3.14051 3.14089 0.00179 -0.00113 -3.14023 -3.13279 0.00258 0.02156 -3.12625 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -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 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0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00022 0.00026 0.00022 0.00007 0.00004 0.00006 0.00023 0.00027 0.00022 0.00034 0.00038 0.00034 0.00003 0.00002 -0.00007 -0.00008 -0.00000 -0.00004 0.00009 0.00006 -0.00007 -0.00004 0.00003 0.00004 -0.00023 -0.00025 -0.00027 -0.00026 -0.00029 -0.00031 -0.00025 -0.00027 -0.00029 -0.00019 -0.00020 -0.00018 -0.00019 -0.00016 -0.00017 0.00006 -0.00001 0.00007 0.00001 0.00004 -0.00000 0.00003 -0.00001 -0.00009 -0.00006 -0.00003 -0.00000 -0.00004 -0.00006 0.00000 -0.00003 0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00004 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00022 0.00026 0.00022 0.00007 0.00004 0.00006 0.00023 0.00027 0.00022 0.00034 0.00038 0.00034 0.00003 0.00002 -0.00007 -0.00008 -0.00000 -0.00004 0.00009 0.00006 -0.00007 -0.00004 0.00003 0.00004 -0.00023 -0.00025 -0.00027 -0.00026 -0.00029 -0.00031 -0.00025 -0.00027 -0.00029 -0.00019 -0.00020 -0.00018 -0.00019 -0.00016 -0.00017 0.00006 -0.00001 0.00007 0.00001 0.00004 -0.00000 0.00003 -0.00001 -0.00009 -0.00006 -0.00003 -0.00000 -0.00004 -0.00006 0.00000 -0.00003 0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00004 0.00001 -0.00000 0.00001 0.00000 3.33684 3.33080 2.69618 2.72920 2.75146 2.60813 2.57618 2.49330 2.60992 2.90725 2.87333 2.06421 2.06148 2.06049 2.63897 2.64494 2.63405 2.62419 2.04789 2.58825 2.03702 2.03957 2.83572 2.06511 2.07121 2.62245 2.04387 2.62964 2.04544 2.03989 2.51573 2.05673 2.05130 2.05401 1.99944 2.20308 2.21199 1.86562 1.83920 1.82837 1.95181 1.91778 1.95080 1.89546 1.91722 1.96036 1.89809 1.89928 1.91404 1.89823 1.89268 2.16063 2.07677 2.04540 2.11241 2.03690 2.13387 2.13231 2.06757 2.08327 1.84574 2.12446 2.31299 1.95096 2.12574 2.20649 1.96001 1.81958 1.92366 1.93239 1.93459 1.88932 2.06480 2.10525 2.11313 2.06775 2.10819 2.10725 2.07555 2.08540 2.12224 1.92321 2.12528 2.23470 2.15932 2.02236 2.10143 2.12496 2.11881 2.03940 -2.94544 1.22158 -0.91231 1.17932 -3.01097 -0.98692 -1.45504 2.70631 0.64772 1.60059 -0.52125 -2.57984 3.07785 -0.06265 0.00824 -3.13227 -3.07830 0.06383 -0.00916 3.13298 0.00601 -3.13615 -0.00054 -3.13971 3.08649 -1.08399 0.98312 -1.07987 1.03284 3.09995 1.03802 -3.13246 -1.06534 -2.45060 0.72164 1.78887 -1.32209 -0.31638 2.85585 0.02544 -3.11285 3.13691 -0.00139 3.11469 -0.03595 0.00173 3.13427 -3.13714 0.00190 0.00129 3.14033 -0.00194 3.14005 -3.13440 0.00759 -0.00487 3.13410 3.13547 -0.00874 -2.07620 1.05317 2.18098 -0.97284 0.08397 -3.06985 -3.14058 -0.00148 0.00358 -3.14052 3.14088 0.00180 -0.00111 -3.14019 -3.13278 0.00258 0.02157 -3.12625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001601 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.737539e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7658 1.7626 1.4268 1.4443 1.456 1.3802 1.3632 1.3194 1.3811 1.5385 1.5205 1.0923 1.0909 1.0904 1.3965 1.3996 1.3939 1.3887 1.0837 1.3696 1.0779 1.0793 1.5006 1.0928 1.096 1.3877 1.0816 1.3915 1.0824 1.0795 1.3313 1.0884 1.0855 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5609 126.2274 126.7375 106.8917 105.3789 104.7565 111.8321 109.8798 111.7742 108.6029 109.8467 112.3215 108.7524 108.8176 109.6674 108.7617 108.4424 123.7951 118.9895 117.1934 121.0324 116.7065 122.2608 122.1721 118.4634 119.3625 105.7539 121.7218 132.5243 111.782 121.7949 126.4231 112.2993 104.2525 110.2152 110.7204 110.8455 108.2508 118.305 120.6211 121.0738 118.4735 120.7894 120.737 118.9208 119.4839 121.5951 110.191 121.7702 128.0387 123.7194 115.8744 120.4025 121.7512 121.3987 116.8493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -168.7741 69.9765 -52.2844 67.5661 -172.5182 -56.5502 -83.3806 155.045 37.0988 91.6872 -29.8872 -147.8334 176.3464 -3.5906 0.4757 -179.4613 -176.3734 3.6595 -0.53 179.5029 0.3487 -179.686 -0.033 -179.8942 176.8558 -62.0938 56.3442 -61.8566 59.1937 177.6317 59.4887 -179.461 -61.023 -140.3981 41.3581 102.5047 -75.739 -18.1182 163.638 1.4545 -178.3531 179.7275 -0.0802 178.4567 -2.0598 0.0975 179.581 -179.7401 0.1125 0.0754 179.9279 -0.1091 179.9152 -179.5882 0.4362 -0.2804 179.5699 179.6469 -0.5028 -118.9558 60.3438 124.9637 -55.7367 4.8098 -175.8906 -179.9438 -0.0859 0.2043 -179.9377 179.9596 0.1025 -0.0647 -179.9218 -179.4955 0.1481 1.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1685.7615066971 33 33 33 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 -0.0398724040 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.401424 0.000000 4.386736 6.727704 0.000000 3.626705 6.717287 3.668144 0.000000 4.127180 6.625073 5.725999 2.221303 0.000000 3.162570 6.079430 1.426763 2.487647 4.414338 0.000000 3.993444 6.770299 2.349611 1.456026 3.624235 1.538452 0.000000 2.758730 4.560177 2.441536 3.010884 4.326459 1.520495 2.532627 0.000000 1.765787 4.011107 3.669629 3.474140 4.172316 2.573745 3.511556 1.396478 0.000000 4.035820 4.015326 2.875518 3.852813 5.033943 2.516686 3.216907 1.399641 2.386547 0.000000 3.646043 7.613675 4.528583 1.380165 2.255925 3.325118 2.529848 3.979056 4.122912 5.040261 0.000000 3.913972 6.076029 4.603203 1.363250 1.319409 3.386131 2.520522 3.319348 3.522972 3.893602 2.203792 0.000000 4.590483 6.862880 1.444279 4.873051 6.818369 2.415502 3.691056 3.028088 3.980236 3.446518 5.578606 5.776816 0.000000 2.696890 2.719983 4.814863 4.553441 4.765151 3.857603 4.696855 2.443575 1.393880 2.780915 5.241874 4.239291 5.013026 0.000000 4.542816 2.730839 4.225478 4.849288 5.544833 3.814065 4.472349 2.440728 2.778033 1.388651 5.998059 4.554056 4.588785 2.426043 0.000000 3.991538 1.762586 5.013379 5.123668 5.406709 4.316949 5.065627 2.797600 2.388118 2.388994 6.062812 4.687359 5.244763 1.387737 1.391550 0.000000 3.949447 7.545002 5.679727 2.192549 1.381109 4.370951 3.610098 4.647889 4.486847 5.624814 1.369649 2.148215 6.707408 5.339031 6.337619 6.192883 0.000000 4.497457 7.776463 2.445885 5.237373 7.152009 3.005220 4.247255 3.844329 4.468495 4.633256 5.586061 6.300382 1.500571 5.620217 5.749602 6.155618 6.762765 0.000000 4.105956 7.661148 3.495030 5.751681 7.407668 3.658566 5.020311 4.179570 4.391823 5.109984 5.929153 6.716793 2.498378 5.431431 6.032293 6.152252 6.966028 1.331267 0.000000 2.632589 6.563845 2.070934 2.724562 4.531348 1.092331 2.152255 2.152405 2.693459 3.401714 3.099553 3.755681 2.623509 4.079073 4.580817 4.826951 4.193222 2.623756 3.029335 0.000000 4.753447 6.591411 2.603957 2.081181 3.942234 2.164847 1.090892 2.768103 3.911590 2.949825 3.356924 2.679440 4.016550 4.894215 4.148044 4.966649 4.240157 4.871256 5.743753 3.055267 0.000000 4.662380 7.831348 2.542571 2.081608 4.268337 2.152857 1.090366 3.462785 4.434639 4.163461 2.711820 3.323946 3.849773 5.694638 5.477599 6.109036 3.972203 4.184850 5.085383 2.471631 1.769610 0.000000 4.896858 4.870341 2.573666 4.094336 5.532316 2.680032 3.159836 2.139903 3.367744 1.083696 5.367561 4.277204 3.295439 3.864591 2.139751 3.372401 6.090103 4.653744 5.377415 3.710689 2.639267 3.955826 0.000000 3.920924 8.364899 4.489487 2.152048 3.316790 3.460097 2.819988 4.412271 4.622345 5.566425 1.077943 3.228647 5.430041 5.864571 6.641986 6.747622 2.243593 5.191705 5.540032 2.994610 3.789149 2.628288 5.818966 0.000000 4.389598 5.460506 4.642924 2.138632 2.143993 3.581359 2.814686 3.215290 3.556845 3.391190 3.232782 1.079287 5.822243 4.034704 3.884547 4.164776 3.202038 6.578568 7.057768 4.197815 2.572051 3.745664 3.724415 4.208262 0.000000 5.675114 7.482371 2.014279 5.670827 7.689132 3.294031 4.358463 3.900200 4.955706 4.018284 6.447020 6.574037 1.092807 5.894967 5.113837 5.940412 7.616681 2.146232 3.234986 3.627207 4.499444 4.398096 3.610521 6.272846 6.530144 0.000000 4.280536 5.959340 2.093137 5.127100 6.847050 2.666040 4.099564 2.683385 3.452446 2.965489 5.897514 5.826514 1.096035 4.273400 3.879654 4.431855 6.878106 2.150237 2.632442 2.924964 4.354425 4.505789 3.041280 5.894540 5.767761 1.773623 0.000000 2.813688 2.865457 5.756619 5.211733 5.081280 4.728287 5.546059 3.419974 2.156040 3.862480 5.692812 4.817662 5.868977 1.081575 3.408063 2.155230 5.604559 6.298510 5.913329 4.770033 5.834030 6.514102 4.946154 6.311546 4.721530 6.793414 5.110198 0.000000 5.625098 2.876397 4.872501 5.670615 6.334379 4.670333 5.212484 3.420032 3.860436 2.153777 6.895804 5.307167 5.221490 3.405991 1.082402 2.155842 7.221723 6.506383 6.872098 5.523657 4.704083 6.181513 2.474143 7.560435 4.496844 5.562934 4.521878 4.302128 0.000000 4.480316 8.277084 6.638088 3.248326 2.154671 5.325751 4.632139 5.601796 5.284432 6.632136 2.205274 3.175326 7.594272 6.067595 7.287162 7.017368 1.079461 7.505022 7.594842 5.010643 5.303012 4.893410 7.142385 2.763962 4.192525 8.532071 7.765454 6.176025 8.191179 0.000000 5.189271 8.745566 2.796071 5.434317 7.459807 3.460228 4.402923 4.583078 5.295615 5.382115 5.664467 6.630807 2.204933 6.531326 6.597929 7.079504 6.936365 1.088378 2.103177 3.040212 5.061200 4.064478 5.269231 5.105614 6.990765 2.540978 3.099193 7.219559 7.330910 7.640576 0.000000 4.563972 8.550577 4.396591 6.333892 7.920154 4.479462 5.719128 5.098134 5.180215 6.124017 6.292623 7.356919 3.492399 6.230552 7.043413 7.070917 7.315449 2.114590 1.085502 3.683118 6.540338 5.661257 6.411499 5.762034 7.812704 4.147495 3.715588 6.593333 7.915643 7.822095 2.453421 0.000000 3.729316 6.825725 3.781648 5.898366 7.357202 3.783072 5.265146 3.888416 3.878091 4.748493 6.166190 6.682239 2.749286 4.718647 5.464516 5.433146 7.061261 2.112215 1.086937 3.262335 5.917119 5.542108 5.175364 5.942665 6.933334 3.547860 2.424300 5.129740 6.309534 7.700156 3.078631 1.850815 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408552 0.2632578 0.1946704 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= 518 RedAO= T EigKep= 1.29D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.60D-07 NBFU= 516 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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30544096430 -1647.30544096 1 1.641973410713e+03 -7.249196707122e+03 2.274199025762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 10178 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= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.35D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.69D+01 1.00D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.55D-01 6.08D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.59D-03 4.19D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.88D-06 2.21D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.08D-08 1.11D-05. 44 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.74D-11 3.88D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.40D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 636 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.613 12.167 229.980 -13.931 26.748 275.203 345.170 17.114 248.574 -15.296 36.217 327.432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59306.900S Fri Nov 26 00:16:15 2021 -9.82076619e-01 -2.31174759e+00 -7.48147163e-01 3.09612823e+02 1.21668607e+01 2.29980071e+02 -1.39313109e+01 2.67482181e+01 2.75203181e+02 -9.4484 0.0016 0.0028 0.0030 5.4649 9.4214 20.4554 23.3528 43.9218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0027 22.9179 43.8225 50.7360 67.7859 78.0148 91.9351 122.9740 147.8530 167.3107 172.7653 179.9711 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0.0166737 -0.0594342 0.0930073 -0.1031722 -0.0584115 0.0350219 0.0980776 0.0173286 0.0501045 -0.0287136 0.2664095 0.1269411 0.0715898 0.0575446 0.0989656 0.1943292 0.3467176 0.0441021 -0.0128093 -0.0380077 -0.000782 0.1415546 0.8600156 0.1581218 -0.0204223 0.1884018 0.0330736 0.502023 0.3450975 -0.0668064 0.1744787 0.8821693 -0.3726669 -0.1169942 -0.4179002 0.6292241 -0.4660426 0.1519884 -0.2096697 0.156089 -0.1588531 0.0662607 -0.1872157 0.042994 -0.248512 -0.2946279 0.1270894 0.0880982 0.1322659 -0.2211333 -0.0301209 0.0710611 -0.0188932 -0.075409 1.1780092 -0.7267495 0.0654181 -0.7233045 0.4454056 0.0661402 0.0803069 0.0451589 0.2229745 -0.0184316 -0.1427624 0.1662503 -0.0738104 0.0734466 0.0872352 0.2063694 -0.0645035 0.0243647 0.0173856 -0.2332037 -0.1036247 -0.2019334 -0.2727983 0.0019489 -0.0085697 0.0205163 0.0163688 -0.0189607 -0.181694 0.0477981 -0.1831536 -0.2785246 0.0033041 0.0195125 0.002179 -0.0742462 -0.0114811 0.0220241 -0.0274327 0.0071848 0.0306528 0.0073684 -0.0636329 -0.0369692 -0.0577571 0.0619142 -0.0469169 -0.087751 -0.0258403 0.0111419 0.0506651 -0.0439942 -0.0096173 -0.0541676 -0.1212537 0.1063417 0.0318716 -0.0175185 -0.0163414 -0.0339706 0.0067414 -0.0294479 0.0930656 0.1098404 0.0330606 0.0202603 0.0355288 0.1229856 -0.0735519 0.0185885 -0.0700437 0.0298811 0.181023 0.040936 -0.0699905 0.0680168 0.0493901 0.0202842 -0.0789727 -0.0022451 0.1586654 0.116205 0.0080008 -0.0936688 0.0073345 0.1068254 -0.0280398 -0.0951385 -0.033782 0.1028997 0.0958898 -0.0318215 -0.0048075 -0.0491207 -0.1018715 -0.0281177 -0.0159394 -0.0683732 -0.1090833 -0.1487525 0.0228552 0.0267064 0.0969918 0.0160568 0.0161557 0.0754233 0.0431659 0.0223257 0.1276571 0.0379414 0.0050099 0.0394776 0.1407255 -0.0498769 0.0071485 -0.0447598 0.0841289 0.0748897 0.0332157 -0.0869376 0.0446497 0.1571962 -0.0014269 -0.0756374 -0.0062031 0.0531943 0.1139628 -0.0096521 -0.1112991 -0.0395706 0.0851525 -0.0700239 -0.1276792 -0.0562742 0.0681404 -0.0618237 0.1493731 0.0083123 0.1245665 0.1331158 -0.0259378 0.0155621 0.0162585 0.0332017 0.0628218 0.087346 -0.0818495 0.0717533 0.150032 0.0732889 -0.0427651 0.0665661 -0.0428323 -0.0339086 0.1226611 0.0319271 0.1246858 0.1272908 -0.0229946 -0.010196 0.0157813 0.068437 280.9928213|-37.8339044|256.8975085|27.9465601|16.5524917|276.9057444 -0.000001157 -0.000001948 0.000002797 -0.000001590 0.000001033 -0.000004597 0.000013792 0.000011622 -0.000005784 0.000008030 0.000006113 -0.000007772 0.000008557 0.000004306 0.000003972 -0.000003029 0.000007703 -0.000005941 -0.000005768 -0.000007760 0.000000505 -0.000004233 0.000004057 0.000004019 0.000000510 -0.000004011 0.000000849 0.000000531 -0.000000329 -0.000001121 -0.000003116 -0.000001769 0.000003418 -0.000010098 -0.000009063 0.000005978 -0.000008922 -0.000022750 0.000016126 -0.000003393 -0.000002596 -0.000008671 0.000005872 -0.000001793 -0.000001137 0.000002164 0.000000102 0.000001186 0.000002461 0.000010224 0.000010761 -0.000002380 0.000004467 -0.000012241 -0.000002536 -0.000002059 -0.000002036 -0.000003505 -0.000001026 0.000001419 0.000004510 0.000001590 -0.000002858 0.000005038 0.000003985 0.000003948 0.000001493 0.000002199 -0.000001466 -0.000003252 0.000000264 0.000004425 0.000002662 -0.000001383 0.000005088 0.000000724 0.000001132 -0.000003764 0.000001099 0.000002314 -0.000004807 -0.000001351 -0.000001158 0.000001016 0.000003848 0.000001149 -0.000005271 -0.000001885 -0.000000991 0.000006130 0.000000351 -0.000001131 0.000000377 -0.000002405 -0.000001836 -0.000001819 -0.000003023 -0.000000658 -0.000002730 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF4 octanol 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 537 A 518 A 518 830 537 77 77 1685.7615066971 33 33 33 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 -0.0398724040 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401424 0.000000 4.386736 6.727704 0.000000 3.626705 6.717287 3.668144 0.000000 4.127180 6.625073 5.725999 2.221303 0.000000 3.162570 6.079430 1.426763 2.487647 4.414338 0.000000 3.993444 6.770299 2.349611 1.456026 3.624235 1.538452 0.000000 2.758730 4.560177 2.441536 3.010884 4.326459 1.520495 2.532627 0.000000 1.765787 4.011107 3.669629 3.474140 4.172316 2.573745 3.511556 1.396478 0.000000 4.035820 4.015326 2.875518 3.852813 5.033943 2.516686 3.216907 1.399641 2.386547 0.000000 3.646043 7.613675 4.528583 1.380165 2.255925 3.325118 2.529848 3.979056 4.122912 5.040261 0.000000 3.913972 6.076029 4.603203 1.363250 1.319409 3.386131 2.520522 3.319348 3.522972 3.893602 2.203792 0.000000 4.590483 6.862880 1.444279 4.873051 6.818369 2.415502 3.691056 3.028088 3.980236 3.446518 5.578606 5.776816 0.000000 2.696890 2.719983 4.814863 4.553441 4.765151 3.857603 4.696855 2.443575 1.393880 2.780915 5.241874 4.239291 5.013026 0.000000 4.542816 2.730839 4.225478 4.849288 5.544833 3.814065 4.472349 2.440728 2.778033 1.388651 5.998059 4.554056 4.588785 2.426043 0.000000 3.991538 1.762586 5.013379 5.123668 5.406709 4.316949 5.065627 2.797600 2.388118 2.388994 6.062812 4.687359 5.244763 1.387737 1.391550 0.000000 3.949447 7.545002 5.679727 2.192549 1.381109 4.370951 3.610098 4.647889 4.486847 5.624814 1.369649 2.148215 6.707408 5.339031 6.337619 6.192883 0.000000 4.497457 7.776463 2.445885 5.237373 7.152009 3.005220 4.247255 3.844329 4.468495 4.633256 5.586061 6.300382 1.500571 5.620217 5.749602 6.155618 6.762765 0.000000 4.105956 7.661148 3.495030 5.751681 7.407668 3.658566 5.020311 4.179570 4.391823 5.109984 5.929153 6.716793 2.498378 5.431431 6.032293 6.152252 6.966028 1.331267 0.000000 2.632589 6.563845 2.070934 2.724562 4.531348 1.092331 2.152255 2.152405 2.693459 3.401714 3.099553 3.755681 2.623509 4.079073 4.580817 4.826951 4.193222 2.623756 3.029335 0.000000 4.753447 6.591411 2.603957 2.081181 3.942234 2.164847 1.090892 2.768103 3.911590 2.949825 3.356924 2.679440 4.016550 4.894215 4.148044 4.966649 4.240157 4.871256 5.743753 3.055267 0.000000 4.662380 7.831348 2.542571 2.081608 4.268337 2.152857 1.090366 3.462785 4.434639 4.163461 2.711820 3.323946 3.849773 5.694638 5.477599 6.109036 3.972203 4.184850 5.085383 2.471631 1.769610 0.000000 4.896858 4.870341 2.573666 4.094336 5.532316 2.680032 3.159836 2.139903 3.367744 1.083696 5.367561 4.277204 3.295439 3.864591 2.139751 3.372401 6.090103 4.653744 5.377415 3.710689 2.639267 3.955826 0.000000 3.920924 8.364899 4.489487 2.152048 3.316790 3.460097 2.819988 4.412271 4.622345 5.566425 1.077943 3.228647 5.430041 5.864571 6.641986 6.747622 2.243593 5.191705 5.540032 2.994610 3.789149 2.628288 5.818966 0.000000 4.389598 5.460506 4.642924 2.138632 2.143993 3.581359 2.814686 3.215290 3.556845 3.391190 3.232782 1.079287 5.822243 4.034704 3.884547 4.164776 3.202038 6.578568 7.057768 4.197815 2.572051 3.745664 3.724415 4.208262 0.000000 5.675114 7.482371 2.014279 5.670827 7.689132 3.294031 4.358463 3.900200 4.955706 4.018284 6.447020 6.574037 1.092807 5.894967 5.113837 5.940412 7.616681 2.146232 3.234986 3.627207 4.499444 4.398096 3.610521 6.272846 6.530144 0.000000 4.280536 5.959340 2.093137 5.127100 6.847050 2.666040 4.099564 2.683385 3.452446 2.965489 5.897514 5.826514 1.096035 4.273400 3.879654 4.431855 6.878106 2.150237 2.632442 2.924964 4.354425 4.505789 3.041280 5.894540 5.767761 1.773623 0.000000 2.813688 2.865457 5.756619 5.211733 5.081280 4.728287 5.546059 3.419974 2.156040 3.862480 5.692812 4.817662 5.868977 1.081575 3.408063 2.155230 5.604559 6.298510 5.913329 4.770033 5.834030 6.514102 4.946154 6.311546 4.721530 6.793414 5.110198 0.000000 5.625098 2.876397 4.872501 5.670615 6.334379 4.670333 5.212484 3.420032 3.860436 2.153777 6.895804 5.307167 5.221490 3.405991 1.082402 2.155842 7.221723 6.506383 6.872098 5.523657 4.704083 6.181513 2.474143 7.560435 4.496844 5.562934 4.521878 4.302128 0.000000 4.480316 8.277084 6.638088 3.248326 2.154671 5.325751 4.632139 5.601796 5.284432 6.632136 2.205274 3.175326 7.594272 6.067595 7.287162 7.017368 1.079461 7.505022 7.594842 5.010643 5.303012 4.893410 7.142385 2.763962 4.192525 8.532071 7.765454 6.176025 8.191179 0.000000 5.189271 8.745566 2.796071 5.434317 7.459807 3.460228 4.402923 4.583078 5.295615 5.382115 5.664467 6.630807 2.204933 6.531326 6.597929 7.079504 6.936365 1.088378 2.103177 3.040212 5.061200 4.064478 5.269231 5.105614 6.990765 2.540978 3.099193 7.219559 7.330910 7.640576 0.000000 4.563972 8.550577 4.396591 6.333892 7.920154 4.479462 5.719128 5.098134 5.180215 6.124017 6.292623 7.356919 3.492399 6.230552 7.043413 7.070917 7.315449 2.114590 1.085502 3.683118 6.540338 5.661257 6.411499 5.762034 7.812704 4.147495 3.715588 6.593333 7.915643 7.822095 2.453421 0.000000 3.729316 6.825725 3.781648 5.898366 7.357202 3.783072 5.265146 3.888416 3.878091 4.748493 6.166190 6.682239 2.749286 4.718647 5.464516 5.433146 7.061261 2.112215 1.086937 3.262335 5.917119 5.542108 5.175364 5.942665 6.933334 3.547860 2.424300 5.129740 6.309534 7.700156 3.078631 1.850815 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408552 0.2632578 0.1946704 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= 518 RedAO= T EigKep= 1.29D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.60D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30544096434 -1647.30544096 1 1.641973409886e+03 -7.249196706383e+03 2.274199025850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. PT697.200S Fri Nov 26 00:16:47 2021 GINC-DEPAZ13 PAULAPLA 26-Nov-2021 0 Wavefunction imazalil CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.305441 RMSD=4.912e-09 Dipole=0.0426574,2.5645526,0.538168 Quadrupole=1.0104148,-9.3032874,8.2928726,-7.140703,2.8940916,-0.376466 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2198001967 -0.261036729 -2.1653527918 0 4.1798421046 -1.9531522234 0.4719333168 0 -0.8070302154 2.5056019227 1.1879026495 0 -2.4250101084 -0.7458690514 0.6727766994 0 -2.3688828684 -2.9068319687 0.1616259426 0 -0.9757633206 1.2684222143 0.4975633874 0 -2.0676444195 0.5252439867 1.2864333324 0 0.3184287027 0.4724644771 0.4390429185 0 0.7360080592 -0.2500620335 -0.6806599475 0 1.1345804021 0.4201786583 1.5748937814 0 -3.3182399423 -0.9288674984 -0.3633254226 0 -1.8778141221 -1.9646760993 0.9439521103 0 -0.0099140963 3.4823734938 0.4832993835 0 1.9131378986 -0.9965299517 -0.687908144 0 2.3140599349 -0.3121362263 1.6048090942 0 2.6872759303 -1.0156618828 0.4636815074 0 -3.2729909767 -2.2648490952 -0.6617267131 0 -0.6894973198 3.9842707811 -0.7568539914 0 -0.1903927124 3.8407472659 -1.9826465071 0 -1.342643847 1.4547118988 -0.5143065679 0 -1.7224768274 0.3385255702 2.304294015 0 -2.9563872488 1.1551651639 1.3336829541 0 0.8335854228 0.9788906087 2.4533242506 0 -3.8831940552 -0.1088614889 -0.7760951294 0 -1.1351349158 -2.0954983312 1.7160747819 0 0.1240112321 4.291709405 1.2052870524 0 0.9762927201 3.0668322578 0.2466253556 0 2.2107643361 -1.5473417503 -1.5698544418 0 2.9291083751 -0.3358018274 2.4951744177 0 -3.835289587 -2.7979424977 -1.41330289 0 -1.6476493684 4.4781760309 -0.6066227529 0 -0.7058730521 4.2238416304 -2.8577656092 0 0.7580635277 3.3377708457 -2.1525823121 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 imazalil CONF4 octanol 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 537 A 518 A 518 830 537 77 77 1685.7615066971 33 33 33 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 -0.0398724040 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401424 0.000000 4.386736 6.727704 0.000000 3.626705 6.717287 3.668144 0.000000 4.127180 6.625073 5.725999 2.221303 0.000000 3.162570 6.079430 1.426763 2.487647 4.414338 0.000000 3.993444 6.770299 2.349611 1.456026 3.624235 1.538452 0.000000 2.758730 4.560177 2.441536 3.010884 4.326459 1.520495 2.532627 0.000000 1.765787 4.011107 3.669629 3.474140 4.172316 2.573745 3.511556 1.396478 0.000000 4.035820 4.015326 2.875518 3.852813 5.033943 2.516686 3.216907 1.399641 2.386547 0.000000 3.646043 7.613675 4.528583 1.380165 2.255925 3.325118 2.529848 3.979056 4.122912 5.040261 0.000000 3.913972 6.076029 4.603203 1.363250 1.319409 3.386131 2.520522 3.319348 3.522972 3.893602 2.203792 0.000000 4.590483 6.862880 1.444279 4.873051 6.818369 2.415502 3.691056 3.028088 3.980236 3.446518 5.578606 5.776816 0.000000 2.696890 2.719983 4.814863 4.553441 4.765151 3.857603 4.696855 2.443575 1.393880 2.780915 5.241874 4.239291 5.013026 0.000000 4.542816 2.730839 4.225478 4.849288 5.544833 3.814065 4.472349 2.440728 2.778033 1.388651 5.998059 4.554056 4.588785 2.426043 0.000000 3.991538 1.762586 5.013379 5.123668 5.406709 4.316949 5.065627 2.797600 2.388118 2.388994 6.062812 4.687359 5.244763 1.387737 1.391550 0.000000 3.949447 7.545002 5.679727 2.192549 1.381109 4.370951 3.610098 4.647889 4.486847 5.624814 1.369649 2.148215 6.707408 5.339031 6.337619 6.192883 0.000000 4.497457 7.776463 2.445885 5.237373 7.152009 3.005220 4.247255 3.844329 4.468495 4.633256 5.586061 6.300382 1.500571 5.620217 5.749602 6.155618 6.762765 0.000000 4.105956 7.661148 3.495030 5.751681 7.407668 3.658566 5.020311 4.179570 4.391823 5.109984 5.929153 6.716793 2.498378 5.431431 6.032293 6.152252 6.966028 1.331267 0.000000 2.632589 6.563845 2.070934 2.724562 4.531348 1.092331 2.152255 2.152405 2.693459 3.401714 3.099553 3.755681 2.623509 4.079073 4.580817 4.826951 4.193222 2.623756 3.029335 0.000000 4.753447 6.591411 2.603957 2.081181 3.942234 2.164847 1.090892 2.768103 3.911590 2.949825 3.356924 2.679440 4.016550 4.894215 4.148044 4.966649 4.240157 4.871256 5.743753 3.055267 0.000000 4.662380 7.831348 2.542571 2.081608 4.268337 2.152857 1.090366 3.462785 4.434639 4.163461 2.711820 3.323946 3.849773 5.694638 5.477599 6.109036 3.972203 4.184850 5.085383 2.471631 1.769610 0.000000 4.896858 4.870341 2.573666 4.094336 5.532316 2.680032 3.159836 2.139903 3.367744 1.083696 5.367561 4.277204 3.295439 3.864591 2.139751 3.372401 6.090103 4.653744 5.377415 3.710689 2.639267 3.955826 0.000000 3.920924 8.364899 4.489487 2.152048 3.316790 3.460097 2.819988 4.412271 4.622345 5.566425 1.077943 3.228647 5.430041 5.864571 6.641986 6.747622 2.243593 5.191705 5.540032 2.994610 3.789149 2.628288 5.818966 0.000000 4.389598 5.460506 4.642924 2.138632 2.143993 3.581359 2.814686 3.215290 3.556845 3.391190 3.232782 1.079287 5.822243 4.034704 3.884547 4.164776 3.202038 6.578568 7.057768 4.197815 2.572051 3.745664 3.724415 4.208262 0.000000 5.675114 7.482371 2.014279 5.670827 7.689132 3.294031 4.358463 3.900200 4.955706 4.018284 6.447020 6.574037 1.092807 5.894967 5.113837 5.940412 7.616681 2.146232 3.234986 3.627207 4.499444 4.398096 3.610521 6.272846 6.530144 0.000000 4.280536 5.959340 2.093137 5.127100 6.847050 2.666040 4.099564 2.683385 3.452446 2.965489 5.897514 5.826514 1.096035 4.273400 3.879654 4.431855 6.878106 2.150237 2.632442 2.924964 4.354425 4.505789 3.041280 5.894540 5.767761 1.773623 0.000000 2.813688 2.865457 5.756619 5.211733 5.081280 4.728287 5.546059 3.419974 2.156040 3.862480 5.692812 4.817662 5.868977 1.081575 3.408063 2.155230 5.604559 6.298510 5.913329 4.770033 5.834030 6.514102 4.946154 6.311546 4.721530 6.793414 5.110198 0.000000 5.625098 2.876397 4.872501 5.670615 6.334379 4.670333 5.212484 3.420032 3.860436 2.153777 6.895804 5.307167 5.221490 3.405991 1.082402 2.155842 7.221723 6.506383 6.872098 5.523657 4.704083 6.181513 2.474143 7.560435 4.496844 5.562934 4.521878 4.302128 0.000000 4.480316 8.277084 6.638088 3.248326 2.154671 5.325751 4.632139 5.601796 5.284432 6.632136 2.205274 3.175326 7.594272 6.067595 7.287162 7.017368 1.079461 7.505022 7.594842 5.010643 5.303012 4.893410 7.142385 2.763962 4.192525 8.532071 7.765454 6.176025 8.191179 0.000000 5.189271 8.745566 2.796071 5.434317 7.459807 3.460228 4.402923 4.583078 5.295615 5.382115 5.664467 6.630807 2.204933 6.531326 6.597929 7.079504 6.936365 1.088378 2.103177 3.040212 5.061200 4.064478 5.269231 5.105614 6.990765 2.540978 3.099193 7.219559 7.330910 7.640576 0.000000 4.563972 8.550577 4.396591 6.333892 7.920154 4.479462 5.719128 5.098134 5.180215 6.124017 6.292623 7.356919 3.492399 6.230552 7.043413 7.070917 7.315449 2.114590 1.085502 3.683118 6.540338 5.661257 6.411499 5.762034 7.812704 4.147495 3.715588 6.593333 7.915643 7.822095 2.453421 0.000000 3.729316 6.825725 3.781648 5.898366 7.357202 3.783072 5.265146 3.888416 3.878091 4.748493 6.166190 6.682239 2.749286 4.718647 5.464516 5.433146 7.061261 2.112215 1.086937 3.262335 5.917119 5.542108 5.175364 5.942665 6.933334 3.547860 2.424300 5.129740 6.309534 7.700156 3.078631 1.850815 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408552 0.2632578 0.1946704 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= 518 RedAO= T EigKep= 1.29D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.60D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30544096434 -1647.30544096 1 1.641973409886e+03 -7.249196706383e+03 2.274199025850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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 4.6755 265.18 0.0067 0.000 77 78 0.69278 -1647.13362130 2 Singlet-A 4.8251 256.96 0.0085 0.000 77 79 0.69990 3 Singlet-A 5.0145 247.25 0.0039 0.000 75 78 0.28640 75 79 -0.25661 76 78 0.44987 76 79 0.34081 77 78 -0.12684 4 Singlet-A 5.4398 227.92 0.0216 0.000 75 78 0.10034 76 78 -0.15090 76 79 0.14020 76 81 0.10395 77 80 0.53237 77 81 0.36007 5 Singlet-A 5.4577 227.17 0.1052 0.000 75 78 -0.30172 75 79 -0.11551 76 78 0.41105 76 79 -0.38472 77 80 0.19469 77 81 0.11832 6 Singlet-A 5.5835 222.06 0.0014 0.000 76 81 0.12635 77 80 -0.41267 77 81 0.55210 7 Singlet-A 5.6880 217.98 0.0154 0.000 71 78 0.22627 72 78 0.20519 73 78 0.53333 74 78 -0.23972 75 78 0.13625 76 79 -0.16008 8 Singlet-A 5.7687 214.93 0.0054 0.000 76 80 0.38868 76 81 0.50492 77 81 -0.16999 77 82 0.14479 9 Singlet-A 5.7914 214.08 0.0421 0.000 76 81 -0.11489 77 82 0.64350 77 85 -0.13307 77 87 0.13008 10 Singlet-A 5.8231 212.92 0.0267 0.000 73 78 0.38995 74 78 0.50363 75 78 -0.13897 75 79 0.16776 76 79 0.15880 PT25246.900S Fri Nov 26 00:34:26 2021 GINC-DEPAZ13 PAULAPLA 26-Nov-2021 0 Electronic spectrum imazalil CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.305441 RMSD=5.662e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2198001967 -0.261036729 -2.1653527918 0 4.1798421046 -1.9531522234 0.4719333168 0 -0.8070302154 2.5056019227 1.1879026495 0 -2.4250101084 -0.7458690514 0.6727766994 0 -2.3688828684 -2.9068319687 0.1616259426 0 -0.9757633206 1.2684222143 0.4975633874 0 -2.0676444195 0.5252439867 1.2864333324 0 0.3184287027 0.4724644771 0.4390429185 0 0.7360080592 -0.2500620335 -0.6806599475 0 1.1345804021 0.4201786583 1.5748937814 0 -3.3182399423 -0.9288674984 -0.3633254226 0 -1.8778141221 -1.9646760993 0.9439521103 0 -0.0099140963 3.4823734938 0.4832993835 0 1.9131378986 -0.9965299517 -0.687908144 0 2.3140599349 -0.3121362263 1.6048090942 0 2.6872759303 -1.0156618828 0.4636815074 0 -3.2729909767 -2.2648490952 -0.6617267131 0 -0.6894973198 3.9842707811 -0.7568539914 0 -0.1903927124 3.8407472659 -1.9826465071 0 -1.342643847 1.4547118988 -0.5143065679 0 -1.7224768274 0.3385255702 2.304294015 0 -2.9563872488 1.1551651639 1.3336829541 0 0.8335854228 0.9788906087 2.4533242506 0 -3.8831940552 -0.1088614889 -0.7760951294 0 -1.1351349158 -2.0954983312 1.7160747819 0 0.1240112321 4.291709405 1.2052870524 0 0.9762927201 3.0668322578 0.2466253556 0 2.2107643361 -1.5473417503 -1.5698544418 0 2.9291083751 -0.3358018274 2.4951744177 0 -3.835289587 -2.7979424977 -1.41330289 0 -1.6476493684 4.4781760309 -0.6066227529 0 -0.7058730521 4.2238416304 -2.8577656092 0 0.7580635277 3.3377708457 -2.1525823121 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF4/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF4 octanol 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 35 35 16 14 14 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 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 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 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 997 A 883 A 883 1290 997 77 77 1685.7615066971 33 33 33 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 -0.0398724040 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401424 0.000000 4.386736 6.727704 0.000000 3.626705 6.717287 3.668144 0.000000 4.127180 6.625073 5.725999 2.221303 0.000000 3.162570 6.079430 1.426763 2.487647 4.414338 0.000000 3.993444 6.770299 2.349611 1.456026 3.624235 1.538452 0.000000 2.758730 4.560177 2.441536 3.010884 4.326459 1.520495 2.532627 0.000000 1.765787 4.011107 3.669629 3.474140 4.172316 2.573745 3.511556 1.396478 0.000000 4.035820 4.015326 2.875518 3.852813 5.033943 2.516686 3.216907 1.399641 2.386547 0.000000 3.646043 7.613675 4.528583 1.380165 2.255925 3.325118 2.529848 3.979056 4.122912 5.040261 0.000000 3.913972 6.076029 4.603203 1.363250 1.319409 3.386131 2.520522 3.319348 3.522972 3.893602 2.203792 0.000000 4.590483 6.862880 1.444279 4.873051 6.818369 2.415502 3.691056 3.028088 3.980236 3.446518 5.578606 5.776816 0.000000 2.696890 2.719983 4.814863 4.553441 4.765151 3.857603 4.696855 2.443575 1.393880 2.780915 5.241874 4.239291 5.013026 0.000000 4.542816 2.730839 4.225478 4.849288 5.544833 3.814065 4.472349 2.440728 2.778033 1.388651 5.998059 4.554056 4.588785 2.426043 0.000000 3.991538 1.762586 5.013379 5.123668 5.406709 4.316949 5.065627 2.797600 2.388118 2.388994 6.062812 4.687359 5.244763 1.387737 1.391550 0.000000 3.949447 7.545002 5.679727 2.192549 1.381109 4.370951 3.610098 4.647889 4.486847 5.624814 1.369649 2.148215 6.707408 5.339031 6.337619 6.192883 0.000000 4.497457 7.776463 2.445885 5.237373 7.152009 3.005220 4.247255 3.844329 4.468495 4.633256 5.586061 6.300382 1.500571 5.620217 5.749602 6.155618 6.762765 0.000000 4.105956 7.661148 3.495030 5.751681 7.407668 3.658566 5.020311 4.179570 4.391823 5.109984 5.929153 6.716793 2.498378 5.431431 6.032293 6.152252 6.966028 1.331267 0.000000 2.632589 6.563845 2.070934 2.724562 4.531348 1.092331 2.152255 2.152405 2.693459 3.401714 3.099553 3.755681 2.623509 4.079073 4.580817 4.826951 4.193222 2.623756 3.029335 0.000000 4.753447 6.591411 2.603957 2.081181 3.942234 2.164847 1.090892 2.768103 3.911590 2.949825 3.356924 2.679440 4.016550 4.894215 4.148044 4.966649 4.240157 4.871256 5.743753 3.055267 0.000000 4.662380 7.831348 2.542571 2.081608 4.268337 2.152857 1.090366 3.462785 4.434639 4.163461 2.711820 3.323946 3.849773 5.694638 5.477599 6.109036 3.972203 4.184850 5.085383 2.471631 1.769610 0.000000 4.896858 4.870341 2.573666 4.094336 5.532316 2.680032 3.159836 2.139903 3.367744 1.083696 5.367561 4.277204 3.295439 3.864591 2.139751 3.372401 6.090103 4.653744 5.377415 3.710689 2.639267 3.955826 0.000000 3.920924 8.364899 4.489487 2.152048 3.316790 3.460097 2.819988 4.412271 4.622345 5.566425 1.077943 3.228647 5.430041 5.864571 6.641986 6.747622 2.243593 5.191705 5.540032 2.994610 3.789149 2.628288 5.818966 0.000000 4.389598 5.460506 4.642924 2.138632 2.143993 3.581359 2.814686 3.215290 3.556845 3.391190 3.232782 1.079287 5.822243 4.034704 3.884547 4.164776 3.202038 6.578568 7.057768 4.197815 2.572051 3.745664 3.724415 4.208262 0.000000 5.675114 7.482371 2.014279 5.670827 7.689132 3.294031 4.358463 3.900200 4.955706 4.018284 6.447020 6.574037 1.092807 5.894967 5.113837 5.940412 7.616681 2.146232 3.234986 3.627207 4.499444 4.398096 3.610521 6.272846 6.530144 0.000000 4.280536 5.959340 2.093137 5.127100 6.847050 2.666040 4.099564 2.683385 3.452446 2.965489 5.897514 5.826514 1.096035 4.273400 3.879654 4.431855 6.878106 2.150237 2.632442 2.924964 4.354425 4.505789 3.041280 5.894540 5.767761 1.773623 0.000000 2.813688 2.865457 5.756619 5.211733 5.081280 4.728287 5.546059 3.419974 2.156040 3.862480 5.692812 4.817662 5.868977 1.081575 3.408063 2.155230 5.604559 6.298510 5.913329 4.770033 5.834030 6.514102 4.946154 6.311546 4.721530 6.793414 5.110198 0.000000 5.625098 2.876397 4.872501 5.670615 6.334379 4.670333 5.212484 3.420032 3.860436 2.153777 6.895804 5.307167 5.221490 3.405991 1.082402 2.155842 7.221723 6.506383 6.872098 5.523657 4.704083 6.181513 2.474143 7.560435 4.496844 5.562934 4.521878 4.302128 0.000000 4.480316 8.277084 6.638088 3.248326 2.154671 5.325751 4.632139 5.601796 5.284432 6.632136 2.205274 3.175326 7.594272 6.067595 7.287162 7.017368 1.079461 7.505022 7.594842 5.010643 5.303012 4.893410 7.142385 2.763962 4.192525 8.532071 7.765454 6.176025 8.191179 0.000000 5.189271 8.745566 2.796071 5.434317 7.459807 3.460228 4.402923 4.583078 5.295615 5.382115 5.664467 6.630807 2.204933 6.531326 6.597929 7.079504 6.936365 1.088378 2.103177 3.040212 5.061200 4.064478 5.269231 5.105614 6.990765 2.540978 3.099193 7.219559 7.330910 7.640576 0.000000 4.563972 8.550577 4.396591 6.333892 7.920154 4.479462 5.719128 5.098134 5.180215 6.124017 6.292623 7.356919 3.492399 6.230552 7.043413 7.070917 7.315449 2.114590 1.085502 3.683118 6.540338 5.661257 6.411499 5.762034 7.812704 4.147495 3.715588 6.593333 7.915643 7.822095 2.453421 0.000000 3.729316 6.825725 3.781648 5.898366 7.357202 3.783072 5.265146 3.888416 3.878091 4.748493 6.166190 6.682239 2.749286 4.718647 5.464516 5.433146 7.061261 2.112215 1.086937 3.262335 5.917119 5.542108 5.175364 5.942665 6.933334 3.547860 2.424300 5.129740 6.309534 7.700156 3.078631 1.850815 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3408552 0.2632578 0.1946704 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= 883 RedAO= T EigKep= 1.05D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 6.94D-07 NBFU= 880 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= 987 987 987 987 987 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30953142077 -1647.36548132807 -0.055949907297 -1647.36538099017 0.000100337901 -1647.36583087487 -0.000449884708 -1647.36586539393 -0.000034519058 -1647.36586880021 -0.000003406279 -1647.36586927518 -0.000000474970 -1647.36586929643 -0.000000021249 -1647.36586930120 -0.000000004765 -1647.36586930159 -0.000000000394 -1647.36586930163 -0.000000000044 -1647.36586930154 0.000000000092 -1647.36586930 12 1.641713228039e+03 -7.249307700678e+03 2.274509773655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244711786 LenY= 4243716780 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. PT25689.400S Fri Nov 26 00:52:20 2021 GINC-DEPAZ13 PAULAPLA 26-Nov-2021 0 Single Point imazalil CONF4octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3658693 RMSD=3.681e-09 Dipole=0.0260948,2.5413074,0.5665975 Quadrupole=0.8794652,-9.0892652,8.2097999,-7.0182077,2.6624781,-0.2871713 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2198001967 -0.261036729 -2.1653527918 0 4.1798421046 -1.9531522234 0.4719333168 0 -0.8070302154 2.5056019227 1.1879026495 0 -2.4250101084 -0.7458690514 0.6727766994 0 -2.3688828684 -2.9068319687 0.1616259426 0 -0.9757633206 1.2684222143 0.4975633874 0 -2.0676444195 0.5252439867 1.2864333324 0 0.3184287027 0.4724644771 0.4390429185 0 0.7360080592 -0.2500620335 -0.6806599475 0 1.1345804021 0.4201786583 1.5748937814 0 -3.3182399423 -0.9288674984 -0.3633254226 0 -1.8778141221 -1.9646760993 0.9439521103 0 -0.0099140963 3.4823734938 0.4832993835 0 1.9131378986 -0.9965299517 -0.687908144 0 2.3140599349 -0.3121362263 1.6048090942 0 2.6872759303 -1.0156618828 0.4636815074 0 -3.2729909767 -2.2648490952 -0.6617267131 0 -0.6894973198 3.9842707811 -0.7568539914 0 -0.1903927124 3.8407472659 -1.9826465071 0 -1.342643847 1.4547118988 -0.5143065679 0 -1.7224768274 0.3385255702 2.304294015 0 -2.9563872488 1.1551651639 1.3336829541 0 0.8335854228 0.9788906087 2.4533242506 0 -3.8831940552 -0.1088614889 -0.7760951294 0 -1.1351349158 -2.0954983312 1.7160747819 0 0.1240112321 4.291709405 1.2052870524 0 0.9762927201 3.0668322578 0.2466253556 0 2.2107643361 -1.5473417503 -1.5698544418 0 2.9291083751 -0.3358018274 2.4951744177 0 -3.835289587 -2.7979424977 -1.41330289 0 -1.6476493684 4.4781760309 -0.6066227529 0 -0.7058730521 4.2238416304 -2.8577656092 0 0.7580635277 3.3377708457 -2.1525823121