Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF85 water EM64L-G16RevC.01 23-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=Water) 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-2886182/Gau-8069.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886182/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF85/opt-b3lyp- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF85 water 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 1.7349 1.7283 1.4006 1.418 1.4438 1.3677 1.3507 1.3075 1.3685 1.5261 1.514 1.0993 1.0892 1.0906 1.3912 1.391 1.3856 1.3847 1.0817 1.3632 1.0762 1.0796 1.4905 1.0981 1.0967 1.3842 1.0811 1.3847 1.0808 1.0785 1.3264 1.086 1.0821 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 113.8978 127.4322 125.3982 106.8804 105.0145 107.4358 112.4011 109.9925 109.5675 108.2898 109.0629 112.2497 107.9466 109.4073 110.2026 109.9543 106.9178 122.07 120.613 117.2975 120.0736 117.5787 122.3465 121.8331 119.5254 118.6403 105.4624 122.5799 131.9511 112.1868 121.9481 125.8608 108.4724 110.5297 110.4867 109.3701 110.8065 107.1745 118.4062 120.5924 121.0014 118.9476 120.1615 120.8909 119.0603 119.775 121.1646 110.4466 121.9158 127.6374 123.6959 116.404 119.865 121.4856 121.8471 116.6658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -161.1563 78.236 -43.4917 -176.1076 -56.2069 62.2507 -78.8923 159.4589 43.4561 94.1059 -27.5429 -143.5457 174.9823 -5.8548 0.9427 -179.8944 -175.1431 5.5652 -0.9489 179.7594 0.5261 179.7845 0.1021 -179.7424 67.9294 -171.7202 -54.1082 -169.6888 -49.3384 68.2736 -50.8367 69.5136 -172.8743 -157.3351 24.314 83.2934 -95.0576 -35.0796 146.5695 0.4671 -179.1166 178.87 -0.7136 179.1388 -1.2583 0.7114 -179.6858 -179.3614 0.7349 0.2321 -179.6716 -0.2327 179.7528 -179.8389 0.1465 -0.6602 179.1731 -179.7117 0.1216 -125.4638 56.6991 113.9141 -63.923 -4.0184 178.1445 -179.7832 0.2816 0.1201 -179.815 179.7838 -0.2816 -0.2015 179.7331 -177.4933 2.0505 0.2728 179.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1623.3414053991 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= 1.28D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.96D-07 NBFU= 516 Berny optimization. local minimum Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00435 0.00725 0.00764 0.01325 0.01560 0.01683 0.01749 0.01809 0.02213 0.02253 0.02271 0.02288 0.02291 0.02292 0.02294 0.02322 0.02457 0.02530 0.02545 0.03058 0.03084 0.04084 0.04410 0.05103 0.05218 0.05494 0.05836 0.06614 0.07006 0.07779 0.09550 0.11140 0.12868 0.13859 0.14916 0.15911 0.15985 0.15998 0.16000 0.16001 0.16003 0.16003 0.16020 0.17371 0.18807 0.20269 0.22008 0.22125 0.22377 0.22624 0.23434 0.23898 0.24376 0.24661 0.24964 0.25000 0.25025 0.27999 0.28621 0.30845 0.31922 0.32365 0.33539 0.33747 0.33991 0.34167 0.34765 0.34909 0.35300 0.35585 0.35742 0.35797 0.35848 0.35905 0.36060 0.36256 0.36491 0.37354 0.39789 0.43179 0.43617 0.45194 0.45658 0.47255 0.47871 0.48193 0.48616 0.51130 0.52314 0.55372 0.60598 0.62252 -3.46353739e-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 3.34181 3.33182 2.68677 2.72471 2.75523 2.60739 2.57161 2.49774 2.61525 2.89802 2.87514 2.07029 2.05906 2.06087 2.64125 2.64098 2.62965 2.62808 2.04587 2.58786 2.03540 2.03959 2.82434 2.07450 2.07154 2.62549 2.04361 2.62662 2.04479 2.03853 2.51568 2.05570 2.05038 2.05320 1.98276 2.21625 2.19323 1.86651 1.83382 1.86932 1.96053 1.90603 1.92012 1.89429 1.91208 1.95648 1.88934 1.89921 1.91784 1.90830 1.89146 2.13594 2.10055 2.04630 2.10035 2.04486 2.13797 2.12784 2.07031 2.08498 1.84542 2.12503 2.31268 1.95409 2.12604 2.20302 1.88846 1.90819 1.91116 1.91869 1.94569 1.89147 2.06028 2.10764 2.11526 2.07074 2.10580 2.10664 2.07432 2.08565 2.12322 1.92476 2.12560 2.23281 2.16271 2.01743 2.10291 2.12143 2.11911 2.04261 -2.79234 1.38077 -0.74422 -3.00023 -0.91084 1.15902 -1.52283 2.64221 0.59003 1.47308 -0.64506 -2.69724 3.03448 -0.11627 0.01649 -3.13426 -3.03770 0.11254 -0.01762 3.13261 0.01090 -3.13980 0.00005 -3.13663 1.17695 -3.00456 -0.93066 -2.97074 -0.86906 1.20483 -0.87886 1.22282 -2.98647 -2.75894 0.41358 1.44365 -1.66702 -0.63740 2.53512 0.02139 -3.11818 3.13297 -0.00660 3.11814 -0.03511 0.00592 3.13585 -3.13608 0.00652 0.00355 -3.13703 -0.00228 3.13768 -3.13212 0.00784 -0.01044 3.12587 -3.14147 -0.00517 -2.14556 1.01426 2.05485 -1.06852 -0.04303 3.11679 -3.13966 0.00039 0.00092 3.14098 3.13904 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0.00002 0.00005 -0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00023 0.00021 0.00022 0.00019 0.00026 0.00023 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00005 -0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00008 -0.00006 -0.00030 -0.00031 -0.00030 0.00023 0.00026 0.00024 0.00021 0.00024 0.00023 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00006 0.00002 0.00006 -0.00002 0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00018 0.00015 0.00016 0.00014 0.00020 0.00017 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 3.34181 3.33184 2.68682 2.72466 2.75526 2.60738 2.57160 2.49773 2.61525 2.89803 2.87514 2.07028 2.05906 2.06086 2.64125 2.64098 2.62964 2.62808 2.04587 2.58785 2.03540 2.03959 2.82436 2.07451 2.07155 2.62549 2.04360 2.62661 2.04479 2.03853 2.51568 2.05570 2.05038 2.05320 1.98276 2.21626 2.19323 1.86650 1.83382 1.86933 1.96050 1.90601 1.92012 1.89432 1.91209 1.95651 1.88931 1.89921 1.91782 1.90829 1.89149 2.13593 2.10055 2.04630 2.10035 2.04486 2.13798 2.12784 2.07030 2.08499 1.84543 2.12502 2.31269 1.95410 2.12604 2.20301 1.88846 1.90821 1.91119 1.91867 1.94568 1.89145 2.06026 2.10767 2.11526 2.07073 2.10581 2.10664 2.07431 2.08564 2.12324 1.92476 2.12559 2.23283 2.16271 2.01742 2.10292 2.12143 2.11910 2.04262 -2.79242 1.38069 -0.74428 -3.00053 -0.91115 1.15872 -1.52261 2.64247 0.59028 1.47329 -0.64482 -2.69701 3.03448 -0.11628 0.01650 -3.13426 -3.03771 0.11256 -0.01765 3.13261 0.01092 -3.13981 0.00004 -3.13664 1.17696 -3.00458 -0.93067 -2.97075 -0.86911 1.20480 -0.87884 1.22280 -2.98647 -2.75892 0.41364 1.44367 -1.66696 -0.63742 2.53514 0.02141 -3.11813 3.13294 -0.00660 3.11811 -0.03514 0.00593 3.13586 -3.13605 0.00654 0.00355 -3.13704 -0.00230 3.13768 -3.13214 0.00784 -0.01044 3.12585 -3.14145 -0.00516 -2.14538 1.01442 2.05501 -1.06838 -0.04283 3.11696 -3.13967 0.00040 0.00092 3.14098 3.13906 -0.00100 -0.00092 -3.14097 -3.10800 0.02426 0.01454 -3.13639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001128 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.396092e-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 1.7684 1.7631 1.4218 1.4419 1.458 1.3798 1.3608 1.3217 1.3839 1.5336 1.5215 1.0956 1.0896 1.0906 1.3977 1.3975 1.3916 1.3907 1.0826 1.3694 1.0771 1.0793 1.4946 1.0978 1.0962 1.3893 1.0814 1.3899 1.0821 1.0787 1.3312 1.0878 1.085 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 113.6036 126.9816 125.6629 106.9433 105.0702 107.104 112.3299 109.2077 110.0148 108.5349 109.554 112.098 108.2512 108.8165 109.8841 109.3373 108.3726 122.3802 120.3528 117.2445 120.3411 117.162 122.4968 121.9165 118.6198 119.4605 105.735 121.7553 132.507 111.9608 121.8131 126.224 108.2009 109.3313 109.5014 109.9328 111.4799 108.373 118.0452 120.7591 121.1957 118.6447 120.6536 120.7016 118.8497 119.4989 121.6514 110.2808 121.7881 127.9304 123.914 115.5901 120.4877 121.5488 121.416 117.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -159.9891 79.1123 -42.6405 -171.9004 -52.1871 66.407 -87.252 151.3873 33.8064 84.4013 -36.9594 -154.5404 173.8626 -6.662 0.9447 -179.5799 -174.0472 6.4481 -1.0098 179.4855 0.6244 -179.8974 0.0029 -179.7158 67.4343 -172.1485 -53.3232 -170.2108 -49.7937 69.0317 -50.3547 70.0624 -171.1122 -158.0755 23.6963 82.7151 -95.5131 -36.5204 145.2514 1.2257 -178.6583 179.5061 -0.378 178.6562 -2.0119 0.3391 179.6711 -179.6839 0.3736 0.2036 -179.7388 -0.1309 179.776 -179.4573 0.4495 -0.5979 179.0989 -179.9928 -0.296 -122.9314 58.1129 117.7341 -61.2215 -2.4655 178.5788 -179.8893 0.0225 0.0529 179.9647 179.8538 -0.0574 -0.0529 -179.9642 -178.0728 1.3918 0.8341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0357526892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 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 5.351145 0.000000 4.405799 6.688326 0.000000 4.345691 8.101040 2.905491 0.000000 5.581158 10.074872 4.709431 2.206285 0.000000 3.072288 6.030850 1.400619 2.466208 4.372590 0.000000 3.516548 6.686621 2.360475 1.443762 3.588400 1.526148 0.000000 2.713746 4.516967 2.422860 3.771949 5.742416 1.514023 2.483773 0.000000 1.734884 3.969906 3.694412 4.503224 6.254064 2.542564 3.271185 1.391249 0.000000 3.986790 3.979945 2.807287 4.683554 6.789461 2.524305 3.358069 1.391013 2.376035 0.000000 5.603933 9.074954 3.113311 1.367723 2.243813 3.274606 2.521033 4.681648 5.623153 5.372690 0.000000 4.377969 8.828896 3.998092 1.350664 1.307519 3.360436 2.483521 4.604393 5.023916 5.713608 2.183528 0.000000 4.840738 6.942986 1.418029 4.050934 5.512854 2.362567 3.645577 3.068086 4.168393 3.355638 4.146258 4.932858 0.000000 2.674943 2.688273 4.831089 5.809801 7.602551 3.826518 4.498968 2.432708 1.385555 2.771323 6.921114 6.348958 5.200772 0.000000 4.494530 2.698303 4.177157 5.949586 8.052766 3.809599 4.559550 2.425736 2.760103 1.384704 6.713199 6.912871 4.561201 2.411840 0.000000 3.962092 1.728250 5.004026 6.413113 8.394013 4.302600 5.013018 2.788738 2.379182 2.385515 7.375095 7.170258 5.343552 1.384197 1.384652 0.000000 6.221044 10.209687 4.254019 2.173300 1.368527 4.316062 3.584288 5.772158 6.558509 6.605870 1.363226 2.123581 5.077497 7.904689 7.942051 8.501147 0.000000 6.316003 7.869526 2.360495 4.944340 6.292286 3.645706 4.696762 4.318348 5.525398 4.244195 4.652521 5.924305 1.490546 6.452201 5.374813 6.368195 5.569931 0.000000 7.246738 9.099899 3.450835 5.651873 6.611485 4.690677 5.677364 5.512994 6.648946 5.547591 5.154011 6.478391 2.484871 7.623553 6.666719 7.612188 5.822611 1.326361 0.000000 2.656152 6.484412 2.054980 2.638015 4.082566 1.099271 2.142544 2.141919 2.699219 3.354456 3.505661 3.119541 2.516249 4.058111 4.523138 4.786255 4.257749 3.936982 4.775600 0.000000 2.953225 6.403572 3.305361 2.059106 3.876711 2.159538 1.089204 2.642862 2.966537 3.654148 3.343170 2.612546 4.488005 4.113608 4.637637 4.812097 4.196899 5.661479 6.661172 2.537261 0.000000 4.343133 6.639849 2.569734 2.078524 4.249272 2.157447 1.090602 2.790936 3.751700 3.224360 2.751733 3.285205 3.974932 4.791749 4.380773 5.035101 3.987054 4.782000 5.844474 3.048957 1.751322 0.000000 4.853923 4.825018 2.468433 4.651417 6.776038 2.719372 3.470755 2.141980 3.362480 1.081718 5.075612 5.831257 3.056409 3.852951 2.126828 3.360391 6.375919 3.609737 4.935983 3.673093 4.028384 3.120806 0.000000 6.131343 9.001762 2.877376 2.148078 3.300793 3.420805 2.836857 4.726332 5.853544 5.147356 1.076243 3.210949 3.924558 7.074698 6.490504 7.329970 2.231203 4.140609 4.682368 3.889796 3.809787 2.713531 4.648032 0.000000 3.751409 8.516120 4.511551 2.129089 2.128150 3.575691 2.772378 4.576147 4.689071 5.807752 3.213745 1.079600 5.394697 5.952969 6.878919 6.926050 3.176552 6.554725 7.176369 3.194938 2.481038 3.680738 6.116507 4.193790 0.000000 4.586536 6.098090 2.075743 4.757965 6.337515 2.617592 4.078896 2.753971 3.705149 2.884241 5.062287 5.609644 1.098076 4.536171 3.879599 4.588736 6.032177 2.124431 3.151008 2.768749 4.754813 4.398041 2.784053 4.867315 5.906473 0.000000 4.732646 7.564027 2.074196 4.026076 5.103540 2.661521 3.896217 3.573644 4.446664 4.172669 4.134930 4.639999 1.096748 5.581130 5.358614 5.950755 4.808447 2.141484 2.618204 2.347822 4.664206 4.462023 4.040186 4.142084 5.065144 1.766311 0.000000 2.805462 2.841145 5.787811 6.516153 8.150252 4.689848 5.277718 3.408509 2.147799 3.852358 7.708303 6.883186 6.110515 1.081054 3.394238 2.150846 8.596845 7.414839 8.538735 4.755916 4.736072 5.655802 4.934002 7.958725 6.339077 5.431672 6.373866 0.000000 5.575342 2.855790 4.799132 6.737791 8.887429 4.666339 5.370160 3.400285 3.840913 2.142321 7.375080 7.790924 5.123235 3.393227 1.080834 2.149921 8.659134 5.685937 6.972048 5.452624 5.531181 5.028615 2.446281 7.018482 7.831693 4.436966 6.026258 4.290908 0.000000 7.260302 11.202352 5.015239 3.227007 2.143948 5.264657 4.606780 6.742853 7.584756 7.505719 2.194782 3.151451 5.711819 8.933431 8.863030 9.488826 1.078469 5.983181 6.032713 5.199899 5.262095 4.915659 7.181115 2.741795 4.167299 6.733811 5.408426 9.644753 9.529831 0.000000 6.759965 7.626895 2.681115 5.349366 6.907373 3.995981 4.935336 4.442780 5.732192 4.036087 5.040698 6.474492 2.200169 6.519470 5.064557 6.215997 6.102231 1.085980 2.091198 4.528339 5.903206 4.786450 3.203875 4.353989 7.116880 2.568681 3.094295 7.541746 5.187500 6.518905 0.000000 8.287841 9.818325 4.335307 6.504689 7.427676 5.647026 6.554922 6.420363 7.605346 6.299492 5.865860 7.377210 3.473635 8.522726 7.359812 8.394927 6.516989 2.104632 1.082122 5.814922 7.573986 6.603620 5.574418 5.267169 8.134569 4.061579 3.698467 9.466825 7.535815 6.599759 2.432388 0.000000 7.144182 9.535911 3.785155 5.649738 6.302692 4.843838 5.841142 5.787679 6.794322 6.054789 5.182313 6.271747 2.744022 7.847407 7.203970 8.010039 5.633659 2.109563 1.083627 4.684309 6.770636 6.187655 5.587745 4.910990 6.933503 3.442098 2.416454 8.684221 7.629866 5.803831 3.068600 1.843296 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4579982 0.1746084 0.1410356 0 0 0 0 0 0 0 0 0 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 5.410671 0.000000 4.470623 6.745262 0.000000 4.403559 8.172232 2.917824 0.000000 5.639038 10.157670 4.656195 2.223561 0.000000 3.115294 6.080326 1.421777 2.481915 4.353975 0.000000 3.560476 6.742601 2.378196 1.458005 3.621107 1.533568 0.000000 2.752805 4.559205 2.445413 3.801230 5.753952 1.521461 2.502768 0.000000 1.768411 4.007952 3.728284 4.542332 6.292985 2.558521 3.293851 1.397687 0.000000 4.031753 4.018068 2.817878 4.714218 6.800518 2.533168 3.382486 1.397549 2.386441 0.000000 5.716914 9.160068 3.206194 1.379772 2.259307 3.360286 2.539660 4.755329 5.704340 5.430773 0.000000 4.393722 8.897288 3.925129 1.360839 1.321749 3.306694 2.508225 4.591408 5.033244 5.712707 2.202281 0.000000 4.911627 7.023736 1.441854 4.069488 5.419721 2.396259 3.679202 3.108966 4.219248 3.388008 4.274528 4.819846 0.000000 2.703789 2.720811 4.867991 5.854336 7.655534 3.847837 4.526602 2.445363 1.391550 2.785944 6.996879 6.377640 5.258037 0.000000 4.541206 2.730202 4.195016 5.987275 8.082006 3.825645 4.588034 2.437691 2.773348 1.390720 6.768582 6.932149 4.602172 2.426716 0.000000 3.996496 1.763124 5.028097 6.450423 8.435075 4.317217 5.036339 2.796092 2.384259 2.391518 7.433639 7.195221 5.391477 1.389347 1.389949 0.000000 6.329519 10.298997 4.278060 2.191793 1.383932 4.362190 3.613078 5.825234 6.633102 6.644150 1.369438 2.147902 5.108800 7.980851 7.987289 8.557653 0.000000 6.379339 7.867304 2.378844 5.001342 6.256632 3.676429 4.740230 4.320168 5.539206 4.209871 4.827145 5.866621 1.494575 6.455700 5.334873 6.343940 5.656964 0.000000 7.356964 9.133934 3.459138 5.693780 6.547364 4.734272 5.714632 5.540394 6.703214 5.529846 5.307430 6.402598 2.495234 7.670613 6.648711 7.622911 5.885547 1.331243 0.000000 2.714665 6.545662 2.060724 2.649475 4.041455 1.095550 2.149468 2.151938 2.729900 3.361073 3.612497 3.023900 2.524349 4.094050 4.542242 4.811089 4.316194 3.961766 4.830934 0.000000 2.985661 6.464589 3.323906 2.075598 3.943368 2.162349 1.089609 2.661305 2.987163 3.684175 3.346821 2.680783 4.521052 4.142031 4.673647 4.840613 4.233079 5.699517 6.702518 2.544876 0.000000 4.391339 6.695990 2.565983 2.083463 4.287491 2.156099 1.090566 2.807849 3.774583 3.247790 2.712565 3.335469 3.995171 4.821058 4.408909 5.059403 3.982656 4.798642 5.838307 3.046437 1.767957 0.000000 4.890311 4.871756 2.448280 4.663602 6.756162 2.709605 3.483309 2.138852 3.367800 1.082627 5.112530 5.806437 3.057449 3.868547 2.141773 3.373668 6.383758 3.544190 4.871334 3.653367 4.049358 3.135965 0.000000 6.255208 9.076137 3.065834 2.151318 3.319273 3.551290 2.837193 4.822647 5.943451 5.224053 1.077087 3.226213 4.185349 7.150083 6.550525 7.386638 2.242486 4.461273 4.981415 4.051599 3.774839 2.617033 4.715929 0.000000 3.697145 8.573740 4.387737 2.136653 2.144284 3.464099 2.795124 4.520344 4.655714 5.780219 3.231407 1.079302 5.200357 5.953829 6.880252 6.932558 3.201636 6.417322 7.023730 3.002180 2.580285 3.757664 6.068105 4.205977 0.000000 4.582923 6.175538 2.081345 4.738387 6.208657 2.598855 4.073506 2.756593 3.704757 2.918224 5.158320 5.452490 1.097780 4.557831 3.929601 4.626746 6.036439 2.134847 3.188596 2.706076 4.742202 4.401803 2.810619 5.092278 5.653841 0.000000 4.857334 7.708462 2.082286 4.010372 4.945287 2.708885 3.918255 3.652951 4.554969 4.236694 4.228740 4.470359 1.096213 5.702249 5.443637 6.056767 4.792644 2.152974 2.640498 2.389780 4.697641 4.461749 4.053818 4.369253 4.810551 1.779167 0.000000 2.826301 2.867872 5.828036 6.563724 8.216432 4.713140 5.305751 3.422010 2.155266 3.867363 7.787101 6.921900 6.170302 1.081431 3.408971 2.157832 8.682931 7.424760 8.599417 4.798277 4.764103 5.685755 4.949960 8.031917 6.352685 5.448839 6.504353 0.000000 5.623191 2.874790 4.818187 6.779455 8.918000 4.686750 5.404285 3.416337 3.855404 2.153931 7.427738 7.816440 5.164269 3.406153 1.082057 2.153740 8.700599 5.636126 6.934914 5.472387 5.573169 5.063715 2.474901 7.074429 7.843886 4.503538 6.105021 4.302659 0.000000 7.383587 11.294145 5.058744 3.246505 2.156808 5.326383 4.635652 6.806416 7.670108 7.549747 2.203456 3.175079 5.773406 9.017762 8.911207 9.549983 1.078743 6.109277 6.137340 5.281439 5.293455 4.902391 7.193829 2.760901 4.192420 6.772521 5.423964 9.739803 9.571758 0.000000 6.763494 7.524904 2.692621 5.421708 6.915791 3.997148 4.971228 4.385607 5.674415 3.932904 5.232013 6.450412 2.195819 6.437792 4.939139 6.101319 6.223553 1.087828 2.103577 4.520033 5.922904 4.806057 3.086612 4.683875 7.013525 2.553863 3.098612 7.462865 5.052004 6.683624 0.000000 8.388387 9.807900 4.344530 6.562054 7.395912 5.687200 6.594674 6.430840 7.639715 6.255596 6.033552 7.329150 3.486284 8.541550 7.305070 8.369940 6.606815 2.112103 1.085016 5.869818 7.614891 6.596571 5.487782 5.574760 8.010310 4.099599 3.723384 9.499141 7.455502 6.736832 2.450933 0.000000 7.291655 9.634702 3.782754 5.656627 6.174662 4.892489 5.865265 5.843525 6.891065 6.069596 5.292166 6.146443 2.749486 7.948119 7.232501 8.075573 5.639894 2.112009 1.086508 4.753482 6.808319 6.163460 5.543591 5.164096 6.733404 3.485789 2.434685 8.804774 7.639483 5.846789 3.078465 1.851857 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4521682 0.1718064 0.1391454 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= 529 529 529 529 529 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 1608.5923375664 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 -0.0354697295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1609.9084562725 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 -0.0356088017 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.1946669725 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 -0.0356123031 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.3682456528 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 -0.0356245663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.6938308013 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 -0.0356369325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.8744400181 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 -0.0356376866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.8279931704 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 -0.0356306436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.8137060871 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 -0.0356306699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.8340635512 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 -0.0356311538 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.8495652364 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 -0.0356325064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.30D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.46D-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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84282105030 -1647.03316725037 -0.190346200075 -1647.27136326221 -0.238196011841 -1647.28480304882 -0.013439786610 -1647.29351642991 -0.008713381088 -1647.29381033859 -0.000293908678 -1647.29383021939 -0.000019880802 -1647.29383184356 -0.000001624177 -1647.29383209301 -0.000000249442 -1647.29383210344 -0.000000010436 -1647.29383210645 -0.000000003005 -1647.29383210666 -0.000000000212 -1647.29383210667 -0.000000000015 -1647.29383210669 -0.000000000015 -1647.29383210664 0.000000000044 -1647.29383211 15 1.642494411305e+03 -7.123995113330e+03 2.210892121970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. -1.73669335e+00 1.43504472e+00 -4.73321781e-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 -0.006242460 -0.009051960 -0.010522654 0.015389332 -0.002409535 0.001829414 -0.005572634 0.004040586 0.008737616 0.004457242 -0.001112063 0.001948073 -0.012943825 -0.004794479 -0.007805771 0.002994950 -0.010551406 -0.004885025 0.004868580 -0.004220106 0.004353075 -0.000980656 0.001628800 0.000393586 0.003224789 0.003248351 0.004091664 -0.000945730 0.003394029 0.003416179 -0.002137648 0.007941509 0.007359105 0.010445362 -0.012390559 -0.007010336 0.002421528 0.008353695 -0.007935052 0.002723904 -0.003434530 -0.002833464 0.001421111 0.003179085 0.003735566 -0.007771894 0.001072940 -0.000946050 -0.010637612 0.009102091 0.003699826 0.001884647 0.000667432 0.001134333 -0.002983606 0.003295584 -0.001328117 -0.000624733 0.001458393 0.001700251 0.000219708 -0.000056963 -0.001241534 0.000109740 0.002263029 0.000255147 -0.001735203 0.000488521 -0.000612886 0.000955809 -0.000039594 0.000098906 0.000669962 0.000301133 0.000183631 0.001209152 -0.001290175 0.001099804 -0.001145108 -0.001113366 0.000138248 0.000198004 -0.000383386 -0.000238620 0.001115398 0.000253913 0.000518564 -0.000430360 0.000295932 0.000089285 0.000930315 -0.001147436 0.001350052 -0.000333124 0.001896447 0.000964160 -0.000754939 -0.000885913 -0.001736977 0.015389332 0.004618454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29701367609 -1647.29701456140 -0.000000885312 -1647.29701457085 -0.000000009451 -1647.29701457384 -0.000000002988 -1647.29701457428 -0.000000000444 -1647.29701457448 -0.000000000200 -1647.29701457445 0.000000000036 -1647.29701457437 0.000000000074 -1647.29701457 8 1.641970708373e+03 -7.098657096124e+03 2.198566265238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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) PT54411.400S Tue Nov 23 23:09:30 2021 -1.70664572e+00 1.40038617e+00 -5.21865008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2970146 4.9E-9 4.848E-6 -22.4686736,11.9702599,10.4984137,-7.026886,-4.8801659,0.3024254 C01 [X(C14H14Cl2N2O1)] 1.8668756 1.0299605 0.7746103 0.000002193 -0.000001251 0.000001027 0.000004064 0.000000065 0.000000678 0.000002176 0.000019503 -0.000004014 -0.000012514 -0.000010346 -0.000002057 0.000010730 -0.000003110 0.000004422 0.000007295 -0.000016317 -0.000001273 0.000006247 0.000001442 0.000001033 -0.000004904 0.000004946 -0.000002114 0.000001851 0.000003756 0.000002022 -0.000002255 -0.000001375 -0.000000880 0.000000560 -0.000002563 -0.000007038 -0.000005468 0.000013068 0.000008440 -0.000003185 -0.000012542 0.000007703 0.000002518 -0.000008092 -0.000006157 0.000006673 -0.000002262 -0.000001128 -0.000012421 0.000007418 0.000002481 -0.000001293 0.000001409 0.000002012 -0.000002334 0.000005532 -0.000001020 -0.000001558 -0.000000221 0.000001035 0.000000014 0.000002236 0.000001340 -0.000000006 0.000000406 0.000000210 0.000000811 -0.000001200 -0.000001176 0.000000306 0.000000579 0.000000581 -0.000000050 -0.000000806 -0.000000477 -0.000000456 -0.000001870 -0.000000316 -0.000000754 0.000001528 0.000000858 0.000002301 0.000000895 -0.000002637 0.000000432 0.000002180 0.000001910 -0.000000509 0.000000179 -0.000001251 -0.000001260 -0.000001729 -0.000001225 0.000001542 0.000000858 -0.000002383 -0.000001366 -0.000001813 -0.000000289 0.000000620 -0.000000501 -0.000000318 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-BELVIS28 PAULAPLA Optimization imazalil CONF85 water 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 CONF85 water 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/water/CONF85/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 1.7684 1.7631 1.4218 1.4419 1.458 1.3798 1.3608 1.3217 1.3839 1.5336 1.5215 1.0956 1.0896 1.0906 1.3977 1.3975 1.3916 1.3907 1.0826 1.3694 1.0771 1.0793 1.4946 1.0978 1.0962 1.3893 1.0814 1.3899 1.0821 1.0787 1.3312 1.0878 1.085 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 113.6036 126.9816 125.6629 106.9433 105.0702 107.104 112.3299 109.2077 110.0148 108.5349 109.554 112.098 108.2512 108.8165 109.8841 109.3373 108.3726 122.3802 120.3528 117.2445 120.3411 117.162 122.4968 121.9165 118.6198 119.4605 105.735 121.7553 132.507 111.9608 121.8131 126.224 108.2009 109.3313 109.5014 109.9328 111.4799 108.373 118.0452 120.7591 121.1957 118.6447 120.6536 120.7016 118.8497 119.4989 121.6514 110.2808 121.7881 127.9304 123.914 115.5901 120.4877 121.5488 121.416 117.0331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -159.9891 79.1123 -42.6405 -171.9004 -52.1871 66.407 -87.252 151.3873 33.8064 84.4013 -36.9594 -154.5404 173.8626 -6.662 0.9447 -179.5799 -174.0472 6.4481 -1.0098 179.4855 0.6244 -179.8974 0.0029 -179.7158 67.4343 -172.1485 -53.3232 -170.2108 -49.7937 69.0317 -50.3547 70.0624 -171.1122 -158.0755 23.6963 82.7151 -95.5131 -36.5204 145.2514 1.2257 -178.6583 179.5061 -0.378 178.6562 -2.0119 0.3391 179.6711 -179.6839 0.3736 0.2036 -179.7388 -0.1309 179.776 -179.4573 0.4495 -0.5979 179.0989 -179.9928 -0.296 -122.9314 58.1129 117.7341 -61.2215 -2.4655 178.5788 -179.8893 0.0225 0.0529 179.9647 179.8538 -0.0574 -0.0529 -179.9642 -178.0728 1.3918 0.8341 -179.7012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00246 0.00406 0.00464 0.00604 0.00657 0.00993 0.01184 0.01519 0.01697 0.01766 0.01841 0.01980 0.02081 0.02429 0.02502 0.02515 0.02749 0.02961 0.03154 0.03381 0.04085 0.04266 0.04939 0.05270 0.05303 0.05808 0.06202 0.06594 0.07265 0.07289 0.08500 0.10032 0.10113 0.10356 0.10732 0.11071 0.11302 0.11686 0.11895 0.12212 0.12414 0.12647 0.13918 0.14943 0.15348 0.16634 0.16794 0.17630 0.18344 0.19322 0.19734 0.20516 0.21477 0.22540 0.22807 0.23206 0.24218 0.24543 0.24906 0.25402 0.28239 0.28833 0.30643 0.31542 0.32263 0.32587 0.32984 0.34083 0.34362 0.34622 0.34907 0.35036 0.35330 0.35650 0.36299 0.36467 0.36541 0.36821 0.37067 0.37288 0.37593 0.39129 0.40371 0.42174 0.43405 0.44113 0.45838 0.46390 0.48509 0.50604 0.56181 0.62311 Angle between quadratic step and forces= 76.03 degrees. 1 2 0.00048970 0.00000017 0.00000008 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 3.34181 3.33182 2.68677 2.72471 2.75523 2.60739 2.57161 2.49774 2.61525 2.89802 2.87514 2.07029 2.05906 2.06087 2.64125 2.64098 2.62965 2.62808 2.04587 2.58786 2.03540 2.03959 2.82434 2.07450 2.07154 2.62549 2.04361 2.62662 2.04479 2.03853 2.51568 2.05570 2.05038 2.05320 1.98276 2.21625 2.19323 1.86651 1.83382 1.86932 1.96053 1.90603 1.92012 1.89429 1.91208 1.95648 1.88934 1.89921 1.91784 1.90830 1.89146 2.13594 2.10055 2.04630 2.10035 2.04486 2.13797 2.12784 2.07031 2.08498 1.84542 2.12503 2.31268 1.95409 2.12604 2.20302 1.88846 1.90819 1.91116 1.91869 1.94569 1.89147 2.06028 2.10764 2.11526 2.07074 2.10580 2.10664 2.07432 2.08565 2.12322 1.92476 2.12560 2.23281 2.16271 2.01743 2.10291 2.12143 2.11911 2.04261 -2.79234 1.38077 -0.74422 -3.00023 -0.91084 1.15902 -1.52283 2.64221 0.59003 1.47308 -0.64506 -2.69724 3.03448 -0.11627 0.01649 -3.13426 -3.03770 0.11254 -0.01762 3.13261 0.01090 -3.13980 0.00005 -3.13663 1.17695 -3.00456 -0.93066 -2.97074 -0.86906 1.20483 -0.87886 1.22282 -2.98647 -2.75894 0.41358 1.44365 -1.66702 -0.63740 2.53512 0.02139 -3.11818 3.13297 -0.00660 3.11814 -0.03511 0.00592 3.13585 -3.13608 0.00652 0.00355 -3.13703 -0.00228 3.13768 -3.13212 0.00784 -0.01044 3.12587 -3.14147 -0.00517 -2.14556 1.01426 2.05485 -1.06852 -0.04303 3.11679 -3.13966 0.00039 0.00092 3.14098 3.13904 -0.00100 -0.00092 -3.14097 -3.10796 0.02429 0.01456 -3.13638 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 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0.00008 0.00003 0.00008 -0.00000 0.00004 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00068 0.00060 0.00067 0.00058 0.00069 0.00061 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00012 -0.00011 -0.00004 -0.00003 3.34181 3.33185 2.68683 2.72467 2.75526 2.60739 2.57159 2.49772 2.61525 2.89802 2.87512 2.07028 2.05906 2.06087 2.64125 2.64098 2.62965 2.62808 2.04587 2.58786 2.03540 2.03959 2.82436 2.07450 2.07155 2.62549 2.04360 2.62660 2.04479 2.03853 2.51568 2.05570 2.05038 2.05320 1.98277 2.21626 2.19323 1.86650 1.83382 1.86932 1.96051 1.90600 1.92012 1.89431 1.91210 1.95652 1.88931 1.89922 1.91782 1.90830 1.89145 2.13595 2.10054 2.04630 2.10035 2.04485 2.13799 2.12784 2.07031 2.08497 1.84543 2.12503 2.31268 1.95410 2.12605 2.20301 1.88845 1.90821 1.91119 1.91869 1.94567 1.89146 2.06025 2.10767 2.11527 2.07073 2.10580 2.10665 2.07431 2.08564 2.12324 1.92475 2.12559 2.23283 2.16270 2.01744 2.10290 2.12143 2.11910 2.04262 -2.79243 1.38067 -0.74431 -3.00086 -0.91147 1.15840 -1.52249 2.64257 0.59041 1.47337 -0.64476 -2.69691 3.03445 -0.11632 0.01651 -3.13426 -3.03768 0.11259 -0.01766 3.13262 0.01092 -3.13982 0.00004 -3.13664 1.17697 -3.00456 -0.93069 -2.97074 -0.86908 1.20479 -0.87881 1.22284 -2.98647 -2.75890 0.41365 1.44369 -1.66694 -0.63740 2.53515 0.02138 -3.11815 3.13292 -0.00661 3.11812 -0.03513 0.00594 3.13588 -3.13604 0.00655 0.00355 -3.13704 -0.00230 3.13767 -3.13214 0.00783 -0.01045 3.12585 -3.14145 -0.00515 -2.14488 1.01486 2.05551 -1.06793 -0.04234 3.11740 -3.13967 0.00040 0.00092 3.14099 3.13906 -0.00100 -0.00091 -3.14097 -3.10808 0.02418 0.01452 -3.13641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002923 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.410099e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1610.8495652364 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 -0.0356325064 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.410671 0.000000 4.470623 6.745262 0.000000 4.403559 8.172232 2.917824 0.000000 5.639038 10.157670 4.656195 2.223561 0.000000 3.115294 6.080326 1.421777 2.481915 4.353975 0.000000 3.560476 6.742601 2.378196 1.458005 3.621107 1.533568 0.000000 2.752805 4.559205 2.445413 3.801230 5.753952 1.521461 2.502768 0.000000 1.768411 4.007952 3.728284 4.542332 6.292985 2.558521 3.293851 1.397687 0.000000 4.031753 4.018068 2.817878 4.714218 6.800518 2.533168 3.382486 1.397549 2.386441 0.000000 5.716914 9.160068 3.206194 1.379772 2.259307 3.360286 2.539660 4.755329 5.704340 5.430773 0.000000 4.393722 8.897288 3.925129 1.360839 1.321749 3.306694 2.508225 4.591408 5.033244 5.712707 2.202281 0.000000 4.911627 7.023736 1.441854 4.069488 5.419721 2.396259 3.679202 3.108966 4.219248 3.388008 4.274528 4.819846 0.000000 2.703789 2.720811 4.867991 5.854336 7.655534 3.847837 4.526602 2.445363 1.391550 2.785944 6.996879 6.377640 5.258037 0.000000 4.541206 2.730202 4.195016 5.987275 8.082006 3.825645 4.588034 2.437691 2.773348 1.390720 6.768582 6.932149 4.602172 2.426716 0.000000 3.996496 1.763124 5.028097 6.450423 8.435075 4.317217 5.036339 2.796092 2.384259 2.391518 7.433639 7.195221 5.391477 1.389347 1.389949 0.000000 6.329519 10.298997 4.278060 2.191793 1.383932 4.362190 3.613078 5.825234 6.633102 6.644150 1.369438 2.147902 5.108800 7.980851 7.987289 8.557653 0.000000 6.379339 7.867304 2.378844 5.001342 6.256632 3.676429 4.740230 4.320168 5.539206 4.209871 4.827145 5.866621 1.494575 6.455700 5.334873 6.343940 5.656964 0.000000 7.356964 9.133934 3.459138 5.693780 6.547364 4.734272 5.714632 5.540394 6.703214 5.529846 5.307430 6.402598 2.495234 7.670613 6.648711 7.622911 5.885547 1.331243 0.000000 2.714665 6.545662 2.060724 2.649475 4.041455 1.095550 2.149468 2.151938 2.729900 3.361073 3.612497 3.023900 2.524349 4.094050 4.542242 4.811089 4.316194 3.961766 4.830934 0.000000 2.985661 6.464589 3.323906 2.075598 3.943368 2.162349 1.089609 2.661305 2.987163 3.684175 3.346821 2.680783 4.521052 4.142031 4.673647 4.840613 4.233079 5.699517 6.702518 2.544876 0.000000 4.391339 6.695990 2.565983 2.083463 4.287491 2.156099 1.090566 2.807849 3.774583 3.247790 2.712565 3.335469 3.995171 4.821058 4.408909 5.059403 3.982656 4.798642 5.838307 3.046437 1.767957 0.000000 4.890311 4.871756 2.448280 4.663602 6.756162 2.709605 3.483309 2.138852 3.367800 1.082627 5.112530 5.806437 3.057449 3.868547 2.141773 3.373668 6.383758 3.544190 4.871334 3.653367 4.049358 3.135965 0.000000 6.255208 9.076137 3.065834 2.151318 3.319273 3.551290 2.837193 4.822647 5.943451 5.224053 1.077087 3.226213 4.185349 7.150083 6.550525 7.386638 2.242486 4.461273 4.981415 4.051599 3.774839 2.617033 4.715929 0.000000 3.697145 8.573740 4.387737 2.136653 2.144284 3.464099 2.795124 4.520344 4.655714 5.780219 3.231407 1.079302 5.200357 5.953829 6.880252 6.932558 3.201636 6.417322 7.023730 3.002180 2.580285 3.757664 6.068105 4.205977 0.000000 4.582923 6.175538 2.081345 4.738387 6.208657 2.598855 4.073506 2.756593 3.704757 2.918224 5.158320 5.452490 1.097780 4.557831 3.929601 4.626746 6.036439 2.134847 3.188596 2.706076 4.742202 4.401803 2.810619 5.092278 5.653841 0.000000 4.857334 7.708462 2.082286 4.010372 4.945287 2.708885 3.918255 3.652951 4.554969 4.236694 4.228740 4.470359 1.096213 5.702249 5.443637 6.056767 4.792644 2.152974 2.640498 2.389780 4.697641 4.461749 4.053818 4.369253 4.810551 1.779167 0.000000 2.826301 2.867872 5.828036 6.563724 8.216432 4.713140 5.305751 3.422010 2.155266 3.867363 7.787101 6.921900 6.170302 1.081431 3.408971 2.157832 8.682931 7.424760 8.599417 4.798277 4.764103 5.685755 4.949960 8.031917 6.352685 5.448839 6.504353 0.000000 5.623191 2.874790 4.818187 6.779455 8.918000 4.686750 5.404285 3.416337 3.855404 2.153931 7.427738 7.816440 5.164269 3.406153 1.082057 2.153740 8.700599 5.636126 6.934914 5.472387 5.573169 5.063715 2.474901 7.074429 7.843886 4.503538 6.105021 4.302659 0.000000 7.383587 11.294145 5.058744 3.246505 2.156808 5.326383 4.635652 6.806416 7.670108 7.549747 2.203456 3.175079 5.773406 9.017762 8.911207 9.549983 1.078743 6.109277 6.137340 5.281439 5.293455 4.902391 7.193829 2.760901 4.192420 6.772521 5.423964 9.739803 9.571758 0.000000 6.763494 7.524904 2.692621 5.421708 6.915791 3.997148 4.971228 4.385607 5.674415 3.932904 5.232013 6.450412 2.195819 6.437792 4.939139 6.101319 6.223553 1.087828 2.103577 4.520033 5.922904 4.806057 3.086612 4.683875 7.013525 2.553863 3.098612 7.462865 5.052004 6.683624 0.000000 8.388387 9.807900 4.344530 6.562054 7.395912 5.687200 6.594674 6.430840 7.639715 6.255596 6.033552 7.329150 3.486284 8.541550 7.305070 8.369940 6.606815 2.112103 1.085016 5.869818 7.614891 6.596571 5.487782 5.574760 8.010310 4.099599 3.723384 9.499141 7.455502 6.736832 2.450933 0.000000 7.291655 9.634702 3.782754 5.656627 6.174662 4.892489 5.865265 5.843525 6.891065 6.069596 5.292166 6.146443 2.749486 7.948119 7.232501 8.075573 5.639894 2.112009 1.086508 4.753482 6.808319 6.163460 5.543591 5.164096 6.733404 3.485789 2.434685 8.804774 7.639483 5.846789 3.078465 1.851857 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4521682 0.1718064 0.1391454 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= 1.30D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.46D-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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29701457445 -1647.29701457 1 1.641970708239e+03 -7.098657097128e+03 2.198566266376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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= 78.3553, EpsInf= 1.7778) 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 810000000 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= 2.58D+02 7.58D+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= 3.99D+01 9.22D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.27D-01 5.42D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.63D-03 2.90D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 5.14D-06 2.30D-04. 92 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.16D-08 1.15D-05. 44 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.95D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.76D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 634 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.237 6.967 281.129 22.023 -46.981 234.162 367.990 7.188 296.608 24.929 -56.958 251.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53809.500S Wed Nov 24 00:05:40 2021 -1.70664587e+00 1.40038616e+00 -5.21864964e-01 3.57236923e+02 6.96672364e+00 2.81129207e+02 2.20232744e+01 -4.69805033e+01 2.34162263e+02 -6.1272 0.0019 0.0028 0.0028 9.3427 11.5496 28.1772 32.1959 37.8353 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 27.8654 32.0158 37.7111 46.1119 50.2134 67.6091 89.5714 113.4868 143.9634 156.9084 172.1146 193.8484 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-0.000002330 0.000005530 -0.000001016 -0.000001563 -0.000000215 0.000001032 0.000000013 0.000002238 0.000001341 -0.000000007 0.000000409 0.000000210 0.000000811 -0.000001200 -0.000001177 0.000000304 0.000000582 0.000000583 -0.000000049 -0.000000807 -0.000000478 -0.000000457 -0.000001868 -0.000000314 -0.000000752 0.000001528 0.000000859 0.000002299 0.000000895 -0.000002638 0.000000429 0.000002181 0.000001911 -0.000000513 0.000000178 -0.000001253 -0.000001260 -0.000001729 -0.000001225 0.000001544 0.000000859 -0.000002381 -0.000001366 -0.000001813 -0.000000288 0.000000620 -0.000000502 -0.000000319 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 24-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=Water) 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/water/CONF85/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF85 water 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 1610.8495652364 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 -0.0356325064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.410671 0.000000 4.470623 6.745262 0.000000 4.403559 8.172232 2.917824 0.000000 5.639038 10.157670 4.656195 2.223561 0.000000 3.115294 6.080326 1.421777 2.481915 4.353975 0.000000 3.560476 6.742601 2.378196 1.458005 3.621107 1.533568 0.000000 2.752805 4.559205 2.445413 3.801230 5.753952 1.521461 2.502768 0.000000 1.768411 4.007952 3.728284 4.542332 6.292985 2.558521 3.293851 1.397687 0.000000 4.031753 4.018068 2.817878 4.714218 6.800518 2.533168 3.382486 1.397549 2.386441 0.000000 5.716914 9.160068 3.206194 1.379772 2.259307 3.360286 2.539660 4.755329 5.704340 5.430773 0.000000 4.393722 8.897288 3.925129 1.360839 1.321749 3.306694 2.508225 4.591408 5.033244 5.712707 2.202281 0.000000 4.911627 7.023736 1.441854 4.069488 5.419721 2.396259 3.679202 3.108966 4.219248 3.388008 4.274528 4.819846 0.000000 2.703789 2.720811 4.867991 5.854336 7.655534 3.847837 4.526602 2.445363 1.391550 2.785944 6.996879 6.377640 5.258037 0.000000 4.541206 2.730202 4.195016 5.987275 8.082006 3.825645 4.588034 2.437691 2.773348 1.390720 6.768582 6.932149 4.602172 2.426716 0.000000 3.996496 1.763124 5.028097 6.450423 8.435075 4.317217 5.036339 2.796092 2.384259 2.391518 7.433639 7.195221 5.391477 1.389347 1.389949 0.000000 6.329519 10.298997 4.278060 2.191793 1.383932 4.362190 3.613078 5.825234 6.633102 6.644150 1.369438 2.147902 5.108800 7.980851 7.987289 8.557653 0.000000 6.379339 7.867304 2.378844 5.001342 6.256632 3.676429 4.740230 4.320168 5.539206 4.209871 4.827145 5.866621 1.494575 6.455700 5.334873 6.343940 5.656964 0.000000 7.356964 9.133934 3.459138 5.693780 6.547364 4.734272 5.714632 5.540394 6.703214 5.529846 5.307430 6.402598 2.495234 7.670613 6.648711 7.622911 5.885547 1.331243 0.000000 2.714665 6.545662 2.060724 2.649475 4.041455 1.095550 2.149468 2.151938 2.729900 3.361073 3.612497 3.023900 2.524349 4.094050 4.542242 4.811089 4.316194 3.961766 4.830934 0.000000 2.985661 6.464589 3.323906 2.075598 3.943368 2.162349 1.089609 2.661305 2.987163 3.684175 3.346821 2.680783 4.521052 4.142031 4.673647 4.840613 4.233079 5.699517 6.702518 2.544876 0.000000 4.391339 6.695990 2.565983 2.083463 4.287491 2.156099 1.090566 2.807849 3.774583 3.247790 2.712565 3.335469 3.995171 4.821058 4.408909 5.059403 3.982656 4.798642 5.838307 3.046437 1.767957 0.000000 4.890311 4.871756 2.448280 4.663602 6.756162 2.709605 3.483309 2.138852 3.367800 1.082627 5.112530 5.806437 3.057449 3.868547 2.141773 3.373668 6.383758 3.544190 4.871334 3.653367 4.049358 3.135965 0.000000 6.255208 9.076137 3.065834 2.151318 3.319273 3.551290 2.837193 4.822647 5.943451 5.224053 1.077087 3.226213 4.185349 7.150083 6.550525 7.386638 2.242486 4.461273 4.981415 4.051599 3.774839 2.617033 4.715929 0.000000 3.697145 8.573740 4.387737 2.136653 2.144284 3.464099 2.795124 4.520344 4.655714 5.780219 3.231407 1.079302 5.200357 5.953829 6.880252 6.932558 3.201636 6.417322 7.023730 3.002180 2.580285 3.757664 6.068105 4.205977 0.000000 4.582923 6.175538 2.081345 4.738387 6.208657 2.598855 4.073506 2.756593 3.704757 2.918224 5.158320 5.452490 1.097780 4.557831 3.929601 4.626746 6.036439 2.134847 3.188596 2.706076 4.742202 4.401803 2.810619 5.092278 5.653841 0.000000 4.857334 7.708462 2.082286 4.010372 4.945287 2.708885 3.918255 3.652951 4.554969 4.236694 4.228740 4.470359 1.096213 5.702249 5.443637 6.056767 4.792644 2.152974 2.640498 2.389780 4.697641 4.461749 4.053818 4.369253 4.810551 1.779167 0.000000 2.826301 2.867872 5.828036 6.563724 8.216432 4.713140 5.305751 3.422010 2.155266 3.867363 7.787101 6.921900 6.170302 1.081431 3.408971 2.157832 8.682931 7.424760 8.599417 4.798277 4.764103 5.685755 4.949960 8.031917 6.352685 5.448839 6.504353 0.000000 5.623191 2.874790 4.818187 6.779455 8.918000 4.686750 5.404285 3.416337 3.855404 2.153931 7.427738 7.816440 5.164269 3.406153 1.082057 2.153740 8.700599 5.636126 6.934914 5.472387 5.573169 5.063715 2.474901 7.074429 7.843886 4.503538 6.105021 4.302659 0.000000 7.383587 11.294145 5.058744 3.246505 2.156808 5.326383 4.635652 6.806416 7.670108 7.549747 2.203456 3.175079 5.773406 9.017762 8.911207 9.549983 1.078743 6.109277 6.137340 5.281439 5.293455 4.902391 7.193829 2.760901 4.192420 6.772521 5.423964 9.739803 9.571758 0.000000 6.763494 7.524904 2.692621 5.421708 6.915791 3.997148 4.971228 4.385607 5.674415 3.932904 5.232013 6.450412 2.195819 6.437792 4.939139 6.101319 6.223553 1.087828 2.103577 4.520033 5.922904 4.806057 3.086612 4.683875 7.013525 2.553863 3.098612 7.462865 5.052004 6.683624 0.000000 8.388387 9.807900 4.344530 6.562054 7.395912 5.687200 6.594674 6.430840 7.639715 6.255596 6.033552 7.329150 3.486284 8.541550 7.305070 8.369940 6.606815 2.112103 1.085016 5.869818 7.614891 6.596571 5.487782 5.574760 8.010310 4.099599 3.723384 9.499141 7.455502 6.736832 2.450933 0.000000 7.291655 9.634702 3.782754 5.656627 6.174662 4.892489 5.865265 5.843525 6.891065 6.069596 5.292166 6.146443 2.749486 7.948119 7.232501 8.075573 5.639894 2.112009 1.086508 4.753482 6.808319 6.163460 5.543591 5.164096 6.733404 3.485789 2.434685 8.804774 7.639483 5.846789 3.078465 1.851857 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4521682 0.1718064 0.1391454 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= 1.30D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.46D-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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29701457432 -1647.29701457445 -0.000000000130 -1647.29701457 2 1.641970708287e+03 -7.098657096904e+03 2.198566266103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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. PT890.400S Wed Nov 24 00:06:39 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Wavefunction imazalil CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2970146 RMSD=3.467e-09 Dipole=1.8668757,1.0299604,0.7746102 Quadrupole=-22.4686737,11.9702602,10.4984135,-7.026886,-4.8801657,0.3024247 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6234112795 -2.049589101 -1.7539643191 0 5.2611039588 -0.7335015776 0.7026757427 0 -1.0998889802 1.4860487918 0.3711178569 0 -2.9095783036 -0.795295303 0.5560274433 0 -4.8116722472 -1.1765862669 -0.5306556097 0 -0.704941416 0.1811434226 -0.0322296374 0 -1.4796142869 -0.8143451939 0.8399603634 0 0.7915914412 -0.0441179133 0.1242622 0 1.479271065 -1.0282415044 -0.5913674123 0 1.5292887012 0.7186851665 1.0337000704 0 -3.8572373473 0.0325210932 1.1220946643 0 -3.5305531666 -1.4880462077 -0.4371343802 0 -0.8320417737 2.5015233285 -0.6168155774 0 2.8428050406 -1.2544846551 -0.4301166082 0 2.892906198 0.5215171812 1.2228383059 0 3.5320732943 -0.4669055712 0.4836193676 0 -5.0219648704 -0.2207711194 0.4478437982 0 -1.1046312483 3.8356458251 -0.0007270225 0 -1.9670165805 4.7204238981 -0.4963750396 0 -0.9919129046 0.0247958893 -1.0779033963 0 -1.1106152961 -1.8247235564 0.6661097533 0 -1.3264649775 -0.5686308081 1.89138945 0 1.0198956113 1.4908996458 1.5960923904 0 -3.6164658936 0.6974250756 1.9345288348 0 -3.002224406 -2.2047307427 -1.0471554872 0 0.2196066589 2.4397221443 -0.925584232 0 -1.4614619459 2.3300654538 -1.4977899665 0 3.3476455616 -2.0211533862 -1.0018237364 0 3.4449379608 1.1264900887 1.9300264855 0 -5.9922039734 0.2216641653 0.6108610696 0 -0.5318115812 4.0653824409 0.8950794055 0 -2.1126712704 5.6913644869 -0.0345106252 0 -2.5503513049 4.5048773592 -1.3873076133 Gaussian 16 24-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=Water) 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/water/CONF85/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF85 water 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 1610.8495652364 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 -0.0356325064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.410671 0.000000 4.470623 6.745262 0.000000 4.403559 8.172232 2.917824 0.000000 5.639038 10.157670 4.656195 2.223561 0.000000 3.115294 6.080326 1.421777 2.481915 4.353975 0.000000 3.560476 6.742601 2.378196 1.458005 3.621107 1.533568 0.000000 2.752805 4.559205 2.445413 3.801230 5.753952 1.521461 2.502768 0.000000 1.768411 4.007952 3.728284 4.542332 6.292985 2.558521 3.293851 1.397687 0.000000 4.031753 4.018068 2.817878 4.714218 6.800518 2.533168 3.382486 1.397549 2.386441 0.000000 5.716914 9.160068 3.206194 1.379772 2.259307 3.360286 2.539660 4.755329 5.704340 5.430773 0.000000 4.393722 8.897288 3.925129 1.360839 1.321749 3.306694 2.508225 4.591408 5.033244 5.712707 2.202281 0.000000 4.911627 7.023736 1.441854 4.069488 5.419721 2.396259 3.679202 3.108966 4.219248 3.388008 4.274528 4.819846 0.000000 2.703789 2.720811 4.867991 5.854336 7.655534 3.847837 4.526602 2.445363 1.391550 2.785944 6.996879 6.377640 5.258037 0.000000 4.541206 2.730202 4.195016 5.987275 8.082006 3.825645 4.588034 2.437691 2.773348 1.390720 6.768582 6.932149 4.602172 2.426716 0.000000 3.996496 1.763124 5.028097 6.450423 8.435075 4.317217 5.036339 2.796092 2.384259 2.391518 7.433639 7.195221 5.391477 1.389347 1.389949 0.000000 6.329519 10.298997 4.278060 2.191793 1.383932 4.362190 3.613078 5.825234 6.633102 6.644150 1.369438 2.147902 5.108800 7.980851 7.987289 8.557653 0.000000 6.379339 7.867304 2.378844 5.001342 6.256632 3.676429 4.740230 4.320168 5.539206 4.209871 4.827145 5.866621 1.494575 6.455700 5.334873 6.343940 5.656964 0.000000 7.356964 9.133934 3.459138 5.693780 6.547364 4.734272 5.714632 5.540394 6.703214 5.529846 5.307430 6.402598 2.495234 7.670613 6.648711 7.622911 5.885547 1.331243 0.000000 2.714665 6.545662 2.060724 2.649475 4.041455 1.095550 2.149468 2.151938 2.729900 3.361073 3.612497 3.023900 2.524349 4.094050 4.542242 4.811089 4.316194 3.961766 4.830934 0.000000 2.985661 6.464589 3.323906 2.075598 3.943368 2.162349 1.089609 2.661305 2.987163 3.684175 3.346821 2.680783 4.521052 4.142031 4.673647 4.840613 4.233079 5.699517 6.702518 2.544876 0.000000 4.391339 6.695990 2.565983 2.083463 4.287491 2.156099 1.090566 2.807849 3.774583 3.247790 2.712565 3.335469 3.995171 4.821058 4.408909 5.059403 3.982656 4.798642 5.838307 3.046437 1.767957 0.000000 4.890311 4.871756 2.448280 4.663602 6.756162 2.709605 3.483309 2.138852 3.367800 1.082627 5.112530 5.806437 3.057449 3.868547 2.141773 3.373668 6.383758 3.544190 4.871334 3.653367 4.049358 3.135965 0.000000 6.255208 9.076137 3.065834 2.151318 3.319273 3.551290 2.837193 4.822647 5.943451 5.224053 1.077087 3.226213 4.185349 7.150083 6.550525 7.386638 2.242486 4.461273 4.981415 4.051599 3.774839 2.617033 4.715929 0.000000 3.697145 8.573740 4.387737 2.136653 2.144284 3.464099 2.795124 4.520344 4.655714 5.780219 3.231407 1.079302 5.200357 5.953829 6.880252 6.932558 3.201636 6.417322 7.023730 3.002180 2.580285 3.757664 6.068105 4.205977 0.000000 4.582923 6.175538 2.081345 4.738387 6.208657 2.598855 4.073506 2.756593 3.704757 2.918224 5.158320 5.452490 1.097780 4.557831 3.929601 4.626746 6.036439 2.134847 3.188596 2.706076 4.742202 4.401803 2.810619 5.092278 5.653841 0.000000 4.857334 7.708462 2.082286 4.010372 4.945287 2.708885 3.918255 3.652951 4.554969 4.236694 4.228740 4.470359 1.096213 5.702249 5.443637 6.056767 4.792644 2.152974 2.640498 2.389780 4.697641 4.461749 4.053818 4.369253 4.810551 1.779167 0.000000 2.826301 2.867872 5.828036 6.563724 8.216432 4.713140 5.305751 3.422010 2.155266 3.867363 7.787101 6.921900 6.170302 1.081431 3.408971 2.157832 8.682931 7.424760 8.599417 4.798277 4.764103 5.685755 4.949960 8.031917 6.352685 5.448839 6.504353 0.000000 5.623191 2.874790 4.818187 6.779455 8.918000 4.686750 5.404285 3.416337 3.855404 2.153931 7.427738 7.816440 5.164269 3.406153 1.082057 2.153740 8.700599 5.636126 6.934914 5.472387 5.573169 5.063715 2.474901 7.074429 7.843886 4.503538 6.105021 4.302659 0.000000 7.383587 11.294145 5.058744 3.246505 2.156808 5.326383 4.635652 6.806416 7.670108 7.549747 2.203456 3.175079 5.773406 9.017762 8.911207 9.549983 1.078743 6.109277 6.137340 5.281439 5.293455 4.902391 7.193829 2.760901 4.192420 6.772521 5.423964 9.739803 9.571758 0.000000 6.763494 7.524904 2.692621 5.421708 6.915791 3.997148 4.971228 4.385607 5.674415 3.932904 5.232013 6.450412 2.195819 6.437792 4.939139 6.101319 6.223553 1.087828 2.103577 4.520033 5.922904 4.806057 3.086612 4.683875 7.013525 2.553863 3.098612 7.462865 5.052004 6.683624 0.000000 8.388387 9.807900 4.344530 6.562054 7.395912 5.687200 6.594674 6.430840 7.639715 6.255596 6.033552 7.329150 3.486284 8.541550 7.305070 8.369940 6.606815 2.112103 1.085016 5.869818 7.614891 6.596571 5.487782 5.574760 8.010310 4.099599 3.723384 9.499141 7.455502 6.736832 2.450933 0.000000 7.291655 9.634702 3.782754 5.656627 6.174662 4.892489 5.865265 5.843525 6.891065 6.069596 5.292166 6.146443 2.749486 7.948119 7.232501 8.075573 5.639894 2.112009 1.086508 4.753482 6.808319 6.163460 5.543591 5.164096 6.733404 3.485789 2.434685 8.804774 7.639483 5.846789 3.078465 1.851857 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4521682 0.1718064 0.1391454 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= 1.30D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.46D-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= 527 527 527 527 527 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29701457432 -1647.29701457 1 1.641970707983e+03 -7.098657095354e+03 2.198566264858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 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 4.9493 250.51 0.0062 0.000 77 78 0.67686 77 79 -0.17933 -1647.11512994 2 Singlet-A 4.9837 248.78 0.0030 0.000 75 78 0.21128 75 79 -0.16416 76 78 -0.25664 76 79 -0.28081 77 79 0.51591 3 Singlet-A 5.0264 246.67 0.0037 0.000 75 78 -0.21903 75 79 0.16233 76 78 0.28430 76 79 0.31352 77 78 0.17609 77 79 0.44624 4 Singlet-A 5.4798 226.26 0.2177 0.000 75 78 0.20090 75 79 0.18093 76 78 0.49475 76 79 -0.40780 5 Singlet-A 5.6351 220.02 0.0017 0.000 76 80 -0.34375 77 80 0.55607 77 81 -0.20694 6 Singlet-A 5.6612 219.01 0.0025 0.000 76 80 -0.31016 77 81 0.62491 7 Singlet-A 5.6947 217.72 0.0037 0.000 76 80 0.49059 77 80 0.38802 77 81 0.24718 77 84 0.11068 8 Singlet-A 5.7231 216.64 0.0079 0.000 71 78 -0.14483 72 78 -0.20555 74 78 0.61005 74 79 -0.10036 75 78 -0.19082 9 Singlet-A 5.7813 214.46 0.0057 0.000 71 79 -0.13136 72 79 -0.19099 74 78 0.11336 74 79 0.61329 75 79 -0.20598 10 Singlet-A 5.8968 210.26 0.0421 0.000 77 80 0.13929 77 82 0.58557 77 83 -0.17138 77 84 -0.16810 77 85 0.17454 77 86 -0.15230 PT23332.500S Wed Nov 24 00:31:05 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Electronic spectrum imazalil CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2970146 RMSD=5.375e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6234112795 -2.049589101 -1.7539643191 0 5.2611039588 -0.7335015776 0.7026757427 0 -1.0998889802 1.4860487918 0.3711178569 0 -2.9095783036 -0.795295303 0.5560274433 0 -4.8116722472 -1.1765862669 -0.5306556097 0 -0.704941416 0.1811434226 -0.0322296374 0 -1.4796142869 -0.8143451939 0.8399603634 0 0.7915914412 -0.0441179133 0.1242622 0 1.479271065 -1.0282415044 -0.5913674123 0 1.5292887012 0.7186851665 1.0337000704 0 -3.8572373473 0.0325210932 1.1220946643 0 -3.5305531666 -1.4880462077 -0.4371343802 0 -0.8320417737 2.5015233285 -0.6168155774 0 2.8428050406 -1.2544846551 -0.4301166082 0 2.892906198 0.5215171812 1.2228383059 0 3.5320732943 -0.4669055712 0.4836193676 0 -5.0219648704 -0.2207711194 0.4478437982 0 -1.1046312483 3.8356458251 -0.0007270225 0 -1.9670165805 4.7204238981 -0.4963750396 0 -0.9919129046 0.0247958893 -1.0779033963 0 -1.1106152961 -1.8247235564 0.6661097533 0 -1.3264649775 -0.5686308081 1.89138945 0 1.0198956113 1.4908996458 1.5960923904 0 -3.6164658936 0.6974250756 1.9345288348 0 -3.002224406 -2.2047307427 -1.0471554872 0 0.2196066589 2.4397221443 -0.925584232 0 -1.4614619459 2.3300654538 -1.4977899665 0 3.3476455616 -2.0211533862 -1.0018237364 0 3.4449379608 1.1264900887 1.9300264855 0 -5.9922039734 0.2216641653 0.6108610696 0 -0.5318115812 4.0653824409 0.8950794055 0 -2.1126712704 5.6913644869 -0.0345106252 0 -2.5503513049 4.5048773592 -1.3873076133 Gaussian 16 24-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=Water) 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/water/CONF85/opt-b3l #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF85 water 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 1610.8495652364 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 -0.0356325064 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.410671 0.000000 4.470623 6.745262 0.000000 4.403559 8.172232 2.917824 0.000000 5.639038 10.157670 4.656195 2.223561 0.000000 3.115294 6.080326 1.421777 2.481915 4.353975 0.000000 3.560476 6.742601 2.378196 1.458005 3.621107 1.533568 0.000000 2.752805 4.559205 2.445413 3.801230 5.753952 1.521461 2.502768 0.000000 1.768411 4.007952 3.728284 4.542332 6.292985 2.558521 3.293851 1.397687 0.000000 4.031753 4.018068 2.817878 4.714218 6.800518 2.533168 3.382486 1.397549 2.386441 0.000000 5.716914 9.160068 3.206194 1.379772 2.259307 3.360286 2.539660 4.755329 5.704340 5.430773 0.000000 4.393722 8.897288 3.925129 1.360839 1.321749 3.306694 2.508225 4.591408 5.033244 5.712707 2.202281 0.000000 4.911627 7.023736 1.441854 4.069488 5.419721 2.396259 3.679202 3.108966 4.219248 3.388008 4.274528 4.819846 0.000000 2.703789 2.720811 4.867991 5.854336 7.655534 3.847837 4.526602 2.445363 1.391550 2.785944 6.996879 6.377640 5.258037 0.000000 4.541206 2.730202 4.195016 5.987275 8.082006 3.825645 4.588034 2.437691 2.773348 1.390720 6.768582 6.932149 4.602172 2.426716 0.000000 3.996496 1.763124 5.028097 6.450423 8.435075 4.317217 5.036339 2.796092 2.384259 2.391518 7.433639 7.195221 5.391477 1.389347 1.389949 0.000000 6.329519 10.298997 4.278060 2.191793 1.383932 4.362190 3.613078 5.825234 6.633102 6.644150 1.369438 2.147902 5.108800 7.980851 7.987289 8.557653 0.000000 6.379339 7.867304 2.378844 5.001342 6.256632 3.676429 4.740230 4.320168 5.539206 4.209871 4.827145 5.866621 1.494575 6.455700 5.334873 6.343940 5.656964 0.000000 7.356964 9.133934 3.459138 5.693780 6.547364 4.734272 5.714632 5.540394 6.703214 5.529846 5.307430 6.402598 2.495234 7.670613 6.648711 7.622911 5.885547 1.331243 0.000000 2.714665 6.545662 2.060724 2.649475 4.041455 1.095550 2.149468 2.151938 2.729900 3.361073 3.612497 3.023900 2.524349 4.094050 4.542242 4.811089 4.316194 3.961766 4.830934 0.000000 2.985661 6.464589 3.323906 2.075598 3.943368 2.162349 1.089609 2.661305 2.987163 3.684175 3.346821 2.680783 4.521052 4.142031 4.673647 4.840613 4.233079 5.699517 6.702518 2.544876 0.000000 4.391339 6.695990 2.565983 2.083463 4.287491 2.156099 1.090566 2.807849 3.774583 3.247790 2.712565 3.335469 3.995171 4.821058 4.408909 5.059403 3.982656 4.798642 5.838307 3.046437 1.767957 0.000000 4.890311 4.871756 2.448280 4.663602 6.756162 2.709605 3.483309 2.138852 3.367800 1.082627 5.112530 5.806437 3.057449 3.868547 2.141773 3.373668 6.383758 3.544190 4.871334 3.653367 4.049358 3.135965 0.000000 6.255208 9.076137 3.065834 2.151318 3.319273 3.551290 2.837193 4.822647 5.943451 5.224053 1.077087 3.226213 4.185349 7.150083 6.550525 7.386638 2.242486 4.461273 4.981415 4.051599 3.774839 2.617033 4.715929 0.000000 3.697145 8.573740 4.387737 2.136653 2.144284 3.464099 2.795124 4.520344 4.655714 5.780219 3.231407 1.079302 5.200357 5.953829 6.880252 6.932558 3.201636 6.417322 7.023730 3.002180 2.580285 3.757664 6.068105 4.205977 0.000000 4.582923 6.175538 2.081345 4.738387 6.208657 2.598855 4.073506 2.756593 3.704757 2.918224 5.158320 5.452490 1.097780 4.557831 3.929601 4.626746 6.036439 2.134847 3.188596 2.706076 4.742202 4.401803 2.810619 5.092278 5.653841 0.000000 4.857334 7.708462 2.082286 4.010372 4.945287 2.708885 3.918255 3.652951 4.554969 4.236694 4.228740 4.470359 1.096213 5.702249 5.443637 6.056767 4.792644 2.152974 2.640498 2.389780 4.697641 4.461749 4.053818 4.369253 4.810551 1.779167 0.000000 2.826301 2.867872 5.828036 6.563724 8.216432 4.713140 5.305751 3.422010 2.155266 3.867363 7.787101 6.921900 6.170302 1.081431 3.408971 2.157832 8.682931 7.424760 8.599417 4.798277 4.764103 5.685755 4.949960 8.031917 6.352685 5.448839 6.504353 0.000000 5.623191 2.874790 4.818187 6.779455 8.918000 4.686750 5.404285 3.416337 3.855404 2.153931 7.427738 7.816440 5.164269 3.406153 1.082057 2.153740 8.700599 5.636126 6.934914 5.472387 5.573169 5.063715 2.474901 7.074429 7.843886 4.503538 6.105021 4.302659 0.000000 7.383587 11.294145 5.058744 3.246505 2.156808 5.326383 4.635652 6.806416 7.670108 7.549747 2.203456 3.175079 5.773406 9.017762 8.911207 9.549983 1.078743 6.109277 6.137340 5.281439 5.293455 4.902391 7.193829 2.760901 4.192420 6.772521 5.423964 9.739803 9.571758 0.000000 6.763494 7.524904 2.692621 5.421708 6.915791 3.997148 4.971228 4.385607 5.674415 3.932904 5.232013 6.450412 2.195819 6.437792 4.939139 6.101319 6.223553 1.087828 2.103577 4.520033 5.922904 4.806057 3.086612 4.683875 7.013525 2.553863 3.098612 7.462865 5.052004 6.683624 0.000000 8.388387 9.807900 4.344530 6.562054 7.395912 5.687200 6.594674 6.430840 7.639715 6.255596 6.033552 7.329150 3.486284 8.541550 7.305070 8.369940 6.606815 2.112103 1.085016 5.869818 7.614891 6.596571 5.487782 5.574760 8.010310 4.099599 3.723384 9.499141 7.455502 6.736832 2.450933 0.000000 7.291655 9.634702 3.782754 5.656627 6.174662 4.892489 5.865265 5.843525 6.891065 6.069596 5.292166 6.146443 2.749486 7.948119 7.232501 8.075573 5.639894 2.112009 1.086508 4.753482 6.808319 6.163460 5.543591 5.164096 6.733404 3.485789 2.434685 8.804774 7.639483 5.846789 3.078465 1.851857 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4521682 0.1718064 0.1391454 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= 1.09D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 7.59D-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= 977 977 977 977 977 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30116208699 -1647.35689249260 -0.055730405618 -1647.35684331808 0.000049174526 -1647.35723581857 -0.000392500491 -1647.35726543502 -0.000029616449 -1647.35726837425 -0.000002939235 -1647.35726867019 -0.000000295938 -1647.35726868550 -0.000000015306 -1647.35726868863 -0.000000003132 -1647.35726868870 -0.000000000071 -1647.35726868888 -0.000000000174 -1647.35726868889 -0.000000000010 -1647.35726869 12 1.641702652521e+03 -7.098757126018e+03 2.198874096869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772860562 LenY= 3771865556 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. PT23410.900S Wed Nov 24 00:55:32 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Single Point imazalil CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3572687 RMSD=5.531e-09 Dipole=1.8251102,1.0119502,0.7813799 Quadrupole=-22.3299869,11.8475159,10.482471,-6.8056798,-4.8778686,0.2502354 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6234112795 -2.049589101 -1.7539643191 0 5.2611039588 -0.7335015776 0.7026757427 0 -1.0998889802 1.4860487918 0.3711178569 0 -2.9095783036 -0.795295303 0.5560274433 0 -4.8116722472 -1.1765862669 -0.5306556097 0 -0.704941416 0.1811434226 -0.0322296374 0 -1.4796142869 -0.8143451939 0.8399603634 0 0.7915914412 -0.0441179133 0.1242622 0 1.479271065 -1.0282415044 -0.5913674123 0 1.5292887012 0.7186851665 1.0337000704 0 -3.8572373473 0.0325210932 1.1220946643 0 -3.5305531666 -1.4880462077 -0.4371343802 0 -0.8320417737 2.5015233285 -0.6168155774 0 2.8428050406 -1.2544846551 -0.4301166082 0 2.892906198 0.5215171812 1.2228383059 0 3.5320732943 -0.4669055712 0.4836193676 0 -5.0219648704 -0.2207711194 0.4478437982 0 -1.1046312483 3.8356458251 -0.0007270225 0 -1.9670165805 4.7204238981 -0.4963750396 0 -0.9919129046 0.0247958893 -1.0779033963 0 -1.1106152961 -1.8247235564 0.6661097533 0 -1.3264649775 -0.5686308081 1.89138945 0 1.0198956113 1.4908996458 1.5960923904 0 -3.6164658936 0.6974250756 1.9345288348 0 -3.002224406 -2.2047307427 -1.0471554872 0 0.2196066589 2.4397221443 -0.925584232 0 -1.4614619459 2.3300654538 -1.4977899665 0 3.3476455616 -2.0211533862 -1.0018237364 0 3.4449379608 1.1264900887 1.9300264855 0 -5.9922039734 0.2216641653 0.6108610696 0 -0.5318115812 4.0653824409 0.8950794055 0 -2.1126712704 5.6913644869 -0.0345106252 0 -2.5503513049 4.5048773592 -1.3873076133