Gaussian 16 GINC-BELVIS20 PAULAPLA Optimization imazalil CONF37 water EM64L-G16RevC.01 24-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-2886192/Gau-13023.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886192/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF37/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 CONF37 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 1.7351 1.7287 1.4054 1.419 1.442 1.3683 1.3513 1.307 1.3683 1.5348 1.5073 1.0972 1.0903 1.0895 1.3913 1.3924 1.3863 1.384 1.0808 1.3634 1.0767 1.0795 1.4958 1.0966 1.0919 1.3834 1.0809 1.3842 1.0809 1.0786 1.3268 1.086 1.0823 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.6617 126.8637 125.5611 106.75 105.0093 111.1564 108.4757 110.5247 110.4176 106.794 109.4635 112.2948 109.3666 108.3859 110.2685 109.866 106.4724 122.0001 120.7465 117.1593 120.347 117.261 122.3919 121.8651 119.799 118.3356 105.5155 122.5737 131.8865 112.2664 121.9765 125.7402 111.9091 111.8311 105.3693 110.398 110.1458 106.9489 118.4542 120.5578 120.988 119.0365 120.0941 120.8694 119.1203 119.7911 121.0886 110.4295 121.918 127.6501 123.8125 116.2018 119.9793 121.6064 121.7434 116.6494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -84.987 153.4318 33.4176 -71.2825 53.176 169.0123 75.6215 -47.1294 -162.8233 -92.5756 144.6734 28.9796 -171.5122 10.0885 -1.5192 -179.9186 171.974 -9.4419 1.8142 -179.6017 -1.288 -179.8083 0.269 179.7407 -66.3429 55.8978 172.9518 54.0977 176.3384 -66.6077 173.0268 -64.7325 52.3215 -157.263 26.365 80.7036 -95.6683 -36.5893 147.0388 2.6195 -177.2948 179.1151 -0.7992 177.0597 -2.7299 0.5176 -179.272 -179.3718 0.7062 0.5451 -179.3769 0.0031 -179.9569 179.7957 -0.1643 0.7971 -178.6366 178.9852 -0.4485 126.2889 -54.6316 1.0358 -179.8847 -116.8498 62.2297 179.9863 0.0141 -0.092 179.9358 179.7484 -0.2796 -0.292 179.6801 178.3318 -1.3341 -0.7147 179.6194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1684.9182918057 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= 1.14D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.52D-07 NBFU= 516 Berny optimization. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00427 0.00710 0.01122 0.01356 0.01569 0.01599 0.01754 0.01831 0.02204 0.02245 0.02258 0.02265 0.02287 0.02298 0.02300 0.02306 0.02315 0.02418 0.02544 0.02999 0.03063 0.04273 0.04699 0.05006 0.05183 0.05419 0.05957 0.06280 0.07079 0.07925 0.09587 0.11814 0.12906 0.14160 0.15237 0.15642 0.15977 0.15999 0.16000 0.16000 0.16001 0.16010 0.16046 0.17775 0.18998 0.20281 0.21668 0.22011 0.22373 0.23150 0.23541 0.24084 0.24443 0.24926 0.24990 0.25105 0.25819 0.27382 0.29300 0.32222 0.32345 0.33244 0.33881 0.34087 0.34573 0.34763 0.34890 0.35315 0.35541 0.35562 0.35750 0.35876 0.35910 0.35934 0.36103 0.36219 0.36518 0.39454 0.40812 0.43313 0.43728 0.44794 0.45672 0.46741 0.47859 0.48093 0.48430 0.50572 0.52167 0.56969 0.60929 0.63248 -7.70701160e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34111 3.33207 2.69786 2.72901 2.75253 2.60931 2.57339 2.49686 2.61544 2.91975 2.86058 2.06714 2.05947 2.05970 2.64132 2.64352 2.63015 2.62739 2.04430 2.58796 2.03531 2.03903 2.83550 2.06916 2.06462 2.62444 2.04349 2.62586 2.04483 2.03855 2.51642 2.05591 2.05076 2.05356 1.99979 2.20531 2.19936 1.86479 1.83388 1.93700 1.89443 1.91468 1.93713 1.86717 1.91337 1.96333 1.89849 1.89035 1.91271 1.91308 1.88409 2.13271 2.10409 2.04408 2.10405 2.04066 2.13847 2.12878 2.07459 2.07977 1.84589 2.12412 2.31313 1.95501 2.12619 2.20192 1.95084 1.93307 1.82155 1.93674 1.93036 1.88714 2.06132 2.10719 2.11467 2.07127 2.10451 2.10738 2.07419 2.08664 2.12235 1.92483 2.12540 2.23293 2.16150 2.01927 2.10239 2.12382 2.11713 2.04219 -1.43275 2.71717 0.62687 -1.28789 0.88148 2.90844 1.33060 -0.79178 -2.83536 -1.61005 2.55076 0.50718 -2.99465 0.15579 -0.02256 3.12789 2.99944 -0.15322 0.02660 -3.12606 -0.01875 3.13449 0.00371 3.13831 -1.12356 0.99071 3.05543 0.98468 3.09894 -1.11952 3.07139 -1.09753 0.96719 -2.73466 0.48190 1.41534 -1.65129 -0.64353 2.57303 0.05092 -3.08501 3.11998 -0.01594 3.08261 -0.04909 0.01228 -3.11942 -3.12519 0.01496 0.01093 -3.13210 -0.00390 -3.13793 3.12778 -0.00625 0.01195 -3.12210 -3.13986 0.00927 2.11677 -1.01779 -0.05055 3.09807 -2.14489 1.00373 3.13757 -0.00180 -0.00257 3.14125 -3.14094 -0.00159 -0.00692 3.13243 3.12861 -0.00300 -0.02033 3.13125 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00002 -0.00001 -0.00007 0.00003 0.00002 0.00012 0.00009 0.00007 0.00008 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00006 -0.00000 -0.00002 0.00002 0.00003 0.00001 0.00004 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00009 -0.00003 0.00001 0.00001 -0.00008 0.00005 -0.00007 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00007 -0.00006 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00003 0.00011 -0.00007 -0.00001 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00005 -0.00004 -0.00003 -0.00001 0.00003 0.00007 -0.00005 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00009 -0.00001 -0.00007 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00010 -0.00012 -0.00009 0.00026 0.00025 0.00029 -0.00016 -0.00011 -0.00015 -0.00008 -0.00003 -0.00007 -0.00005 0.00001 -0.00012 -0.00006 0.00012 0.00002 0.00019 0.00009 -0.00017 -0.00007 0.00009 0.00010 0.00023 0.00020 0.00027 0.00020 0.00017 0.00024 0.00022 0.00018 0.00026 -0.00011 -0.00008 -0.00014 -0.00011 -0.00015 -0.00012 0.00004 0.00003 0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00005 -0.00007 0.00032 0.00032 0.00027 0.00027 0.00027 0.00027 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00007 -0.00005 -0.00008 -0.00005 -0.00001 -0.00000 0.00003 0.00000 0.00006 -0.00005 -0.00009 -0.00006 -0.00005 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00000 -0.00012 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00006 -0.00002 -0.00008 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00005 0.00004 0.00002 -0.00003 0.00002 -0.00008 0.00009 0.00002 -0.00003 -0.00004 0.00006 -0.00009 -0.00000 0.00003 0.00004 -0.00012 0.00015 0.00007 -0.00003 -0.00004 0.00004 -0.00008 0.00004 0.00001 -0.00003 0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00008 0.00004 0.00002 -0.00004 0.00004 -0.00006 0.00007 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 -0.00004 0.00007 -0.00005 -0.00001 0.00006 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00014 -0.00007 -0.00008 -0.00006 0.00007 0.00008 -0.00011 -0.00008 -0.00007 -0.00026 -0.00014 -0.00004 -0.00001 0.00009 0.00016 0.00010 0.00003 -0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00007 -0.00010 0.00004 -0.00004 -0.00007 0.00007 -0.00001 -0.00005 0.00009 -0.00007 -0.00009 -0.00000 -0.00002 0.00004 0.00002 -0.00011 0.00002 -0.00009 0.00003 0.00004 0.00002 0.00002 -0.00000 0.00004 0.00002 -0.00008 -0.00009 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00013 -0.00007 0.00000 -0.00010 0.00007 -0.00002 0.00004 -0.00006 0.00003 0.00007 0.00004 0.00009 0.00002 -0.00002 0.00000 -0.00004 -0.00008 -0.00006 0.00002 0.00004 0.00003 0.00002 0.00002 -0.00007 0.00009 -0.00003 0.00002 0.00003 0.00002 0.00009 -0.00004 -0.00004 -0.00003 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00000 -0.00006 -0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00001 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 -0.00004 -0.00002 -0.00008 0.00022 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00006 0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00003 0.00003 -0.00014 -0.00013 -0.00022 0.00019 0.00017 0.00023 -0.00009 -0.00003 -0.00026 -0.00016 -0.00010 -0.00033 -0.00019 -0.00003 -0.00012 0.00003 0.00028 0.00012 0.00022 0.00006 -0.00021 -0.00005 0.00013 0.00008 0.00016 0.00010 0.00031 0.00016 0.00010 0.00031 0.00020 0.00014 0.00035 -0.00018 -0.00016 -0.00014 -0.00013 -0.00012 -0.00011 -0.00007 0.00004 -0.00008 0.00003 0.00002 -0.00000 0.00003 0.00001 0.00003 0.00003 -0.00007 -0.00008 -0.00004 -0.00001 -0.00003 0.00001 -0.00000 0.00005 -0.00018 -0.00014 0.00032 0.00022 0.00034 0.00025 0.00031 0.00021 0.00005 0.00006 0.00005 0.00006 0.00001 0.00000 -0.00003 -0.00004 -0.00016 -0.00011 -0.00006 -0.00001 3.34114 3.33209 2.69788 2.72894 2.75262 2.60928 2.57341 2.49689 2.61546 2.91984 2.86055 2.06710 2.05944 2.05969 2.64133 2.64348 2.63010 2.62738 2.04430 2.58790 2.03531 2.03902 2.83555 2.06916 2.06462 2.62442 2.04350 2.62585 2.04483 2.03855 2.51641 2.05590 2.05075 2.05355 1.99975 2.20531 2.19939 1.86478 1.83383 1.93697 1.89445 1.91469 1.93713 1.86712 1.91343 1.96328 1.89847 1.89031 1.91269 1.91300 1.88432 2.13267 2.10410 2.04411 2.10405 2.04068 2.13844 2.12878 2.07453 2.07983 1.84591 2.12408 2.31315 1.95503 2.12613 2.20196 1.95087 1.93304 1.82156 1.93673 1.93032 1.88720 2.06132 2.10721 2.11465 2.07124 2.10456 2.10735 2.07417 2.08663 2.12238 1.92487 2.12537 2.23292 2.16148 2.01923 2.10245 2.12383 2.11710 2.04221 -1.43289 2.71704 0.62664 -1.28770 0.88165 2.90866 1.33050 -0.79181 -2.83562 -1.61021 2.55066 0.50685 -2.99484 0.15576 -0.02268 3.12792 2.99972 -0.15310 0.02681 -3.12600 -0.01896 3.13444 0.00384 3.13840 -1.12340 0.99080 3.05574 0.98484 3.09903 -1.11922 3.07159 -1.09740 0.96754 -2.73484 0.48173 1.41519 -1.65142 -0.64365 2.57292 0.05085 -3.08497 3.11991 -0.01591 3.08262 -0.04910 0.01231 -3.11941 -3.12516 0.01499 0.01086 -3.13218 -0.00394 -3.13793 3.12775 -0.00624 0.01195 -3.12206 -3.14004 0.00914 2.11709 -1.01757 -0.05020 3.09832 -2.14458 1.00394 3.13762 -0.00174 -0.00252 3.14131 -3.14093 -0.00159 -0.00695 3.13239 3.12845 -0.00311 -0.02039 3.13124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.000848 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.609537e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.768 1.7633 1.4276 1.4441 1.4566 1.3808 1.3618 1.3213 1.384 1.5451 1.5138 1.0939 1.0898 1.0899 1.3977 1.3989 1.3918 1.3904 1.0818 1.3695 1.077 1.079 1.5005 1.095 1.0926 1.3888 1.0814 1.3895 1.0821 1.0788 1.3316 1.0879 1.0852 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5795 126.3547 126.014 106.8448 105.0737 110.9821 108.5426 109.7032 110.9896 106.9807 109.6278 112.4907 108.7755 108.3093 109.5901 109.6116 107.9506 122.1953 120.5555 117.1174 120.553 116.921 122.5253 121.9702 118.8653 119.162 105.762 121.703 132.5325 112.0139 121.8219 126.1608 111.7748 110.7569 104.3674 110.967 110.6016 108.1249 118.1048 120.7333 121.1619 118.675 120.5796 120.744 118.8426 119.5554 121.6019 110.2846 121.7762 127.9377 123.8448 115.6958 120.4582 121.6862 121.3028 117.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -82.0903 155.6825 35.9168 -73.7908 50.505 166.6411 76.2375 -45.3656 -162.4542 -92.2491 146.1478 29.0592 -171.5809 8.9261 -1.2923 179.2147 171.8551 -8.7789 1.524 -179.11 -1.0743 179.5929 0.2128 179.8121 -64.375 56.7633 175.0632 56.4177 177.5561 -64.144 175.9778 -62.8839 55.416 -156.6845 27.6108 81.0928 -94.6119 -36.8718 147.4235 2.9173 -176.7581 178.7619 -0.9135 176.6204 -2.8128 0.7038 -178.7294 -179.0601 0.8572 0.6264 -179.4563 -0.2232 -179.7899 179.2083 -0.3583 0.6849 -178.8833 -179.9004 0.5314 121.2821 -58.3153 -2.8961 177.5066 -122.8932 57.5094 179.7696 -0.1029 -0.1474 179.9801 -179.9624 -0.0909 -0.3965 179.4751 179.256 -0.1718 -1.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395129378 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 5.347360 0.000000 4.395731 6.616897 0.000000 4.440415 6.433128 2.966122 0.000000 5.770833 6.002023 4.706864 2.207382 0.000000 3.075194 6.026000 1.405371 2.472708 4.347722 0.000000 3.505315 6.676874 2.426430 1.442037 3.585956 1.534782 0.000000 2.717674 4.519715 2.364277 2.892291 4.093882 1.507346 2.498356 0.000000 1.735117 3.971299 3.647737 3.765973 4.745005 2.535848 3.262119 1.391312 0.000000 3.989617 3.980172 2.729517 3.223649 3.792951 2.521273 3.380650 1.392385 2.375512 0.000000 5.684466 7.065153 3.135082 1.368340 2.243492 3.246223 2.513826 3.721520 4.825638 3.635391 0.000000 4.553271 5.741493 4.023218 1.351300 1.306957 3.355932 2.484353 3.191886 3.730833 3.315911 2.182690 0.000000 5.136238 7.945833 1.418988 3.928475 5.856967 2.377562 3.146214 3.623682 4.757906 4.124159 3.981390 5.152754 0.000000 2.671293 2.688798 4.773418 4.698899 5.122272 3.820257 4.486305 2.433905 1.386252 2.770408 5.671775 4.321246 5.977770 0.000000 4.493315 2.698573 4.099259 4.261769 4.232216 3.804499 4.567472 2.426666 2.758826 1.383963 4.677439 3.953760 5.475659 2.409853 0.000000 3.959324 1.728695 4.934143 4.889378 4.877430 4.297389 5.008097 2.791033 2.379663 2.385609 5.591229 4.404412 6.259859 1.383367 1.384237 0.000000 6.358846 6.813303 4.243919 2.174683 1.368263 4.277824 3.578451 4.345859 5.312854 3.947464 1.363384 2.122855 5.240170 5.875241 4.648888 5.569512 0.000000 5.048303 8.168856 2.415520 5.097474 7.052488 2.998509 4.076925 4.049279 4.912848 4.710630 5.360214 6.223607 1.495754 6.106916 5.940882 6.532222 6.583928 0.000000 5.219292 9.031813 3.507618 5.813756 7.906153 3.739140 4.594044 4.879585 5.508274 5.763299 6.223649 6.954630 2.491230 6.762987 6.973301 7.394625 7.508385 1.326757 0.000000 2.667895 6.496614 2.064047 3.379429 5.336040 1.097234 2.128992 2.139673 2.704731 3.355724 4.236931 4.240717 2.486255 4.067364 4.528269 4.795763 5.322106 2.590572 3.011469 0.000000 4.257301 7.748042 2.667537 2.076316 4.257335 2.168825 1.090335 3.445452 4.246009 4.295532 2.759032 3.288925 2.890147 5.525353 5.557834 6.064228 3.997892 3.904519 4.256250 2.490609 0.000000 2.908455 6.617831 3.354465 2.063412 3.893186 2.163127 1.089528 2.793801 3.075171 3.871543 3.350302 2.627137 4.028238 4.264597 4.871562 5.019795 4.210737 4.724483 5.035763 2.403144 1.746309 0.000000 4.860693 4.820628 2.396378 3.171925 3.727583 2.724191 3.510011 2.145359 3.363174 1.080790 3.167503 3.489862 3.746814 3.851010 2.122111 3.357236 3.513743 4.546011 5.723446 3.676938 4.250392 4.246669 0.000000 6.167286 7.832764 2.913922 2.148986 3.300728 3.395629 2.829625 4.172970 5.396772 4.128038 1.076731 3.210859 3.429359 6.358779 5.301161 6.299824 2.231233 4.901149 5.765151 4.292315 2.719458 3.812838 3.486580 0.000000 3.968221 5.358434 4.547128 2.129841 2.126391 3.591120 2.778817 3.215761 3.329200 3.568181 3.213214 1.079469 5.682388 3.801437 4.006189 4.103385 3.175317 6.571975 7.190343 4.295818 3.682320 2.496630 4.030134 4.194318 0.000000 5.251269 8.559582 2.091281 3.764044 5.841983 2.632963 2.876179 4.084674 5.126661 4.750565 3.872460 5.076504 1.096626 6.433156 6.129048 6.840876 5.220097 2.140859 2.617414 2.648646 2.264871 3.696986 4.426281 3.264038 5.598503 0.000000 6.149957 8.454930 2.006756 4.440392 6.164852 3.262792 3.941556 4.354668 5.598438 4.557302 4.152674 5.665612 1.091899 6.726709 5.872192 6.823990 5.342766 2.134130 3.177973 3.536359 3.640303 4.920618 3.942536 3.408823 6.335004 1.758683 0.000000 2.798242 2.841694 5.735071 5.548491 5.919851 4.683049 5.257835 3.409067 2.147916 3.851258 6.611831 5.082700 6.865829 1.080875 3.392304 2.149808 6.788370 6.875500 7.395115 4.765615 6.273113 4.853532 4.931883 7.328159 4.391615 7.267664 7.674818 0.000000 5.574159 2.855679 4.718703 4.878237 4.492818 4.661525 5.380492 3.400845 3.839675 2.140985 5.038225 4.515578 6.077677 3.391388 1.080884 2.149365 4.804092 6.615326 7.738636 5.457484 6.324073 5.780830 2.438977 5.634377 4.700805 6.785882 6.307045 4.289196 0.000000 7.401154 7.393756 4.989051 3.228405 2.143821 5.218139 4.600151 5.262697 6.273427 4.676548 2.195137 3.150832 5.915228 6.746573 5.262552 6.282632 1.078575 7.304191 8.289164 6.279210 4.928341 5.276751 4.094730 2.741612 4.165920 5.933076 5.841002 7.676505 5.212735 0.000000 5.276494 7.807787 2.733355 5.619386 7.394363 3.407167 4.717812 4.104771 4.935434 4.570793 5.841532 6.632503 2.202510 5.967876 5.664335 6.267757 6.954206 1.085979 2.092741 3.087272 4.734134 5.365492 4.414848 5.441173 6.964281 3.093002 2.568685 6.741802 6.262933 7.626275 0.000000 5.584053 9.403563 4.399011 6.773365 8.835694 4.560175 5.519460 5.525737 5.988899 6.419480 7.238935 7.851629 3.480933 7.160815 7.528671 7.841902 8.496640 2.106343 1.082277 3.728629 5.255472 5.861459 6.460102 6.813223 8.007903 3.697861 4.090951 7.697959 8.303311 9.286936 2.436709 0.000000 5.358605 9.558819 3.829828 5.683781 7.860439 3.914754 4.412831 5.228197 5.834356 6.209872 6.124795 6.873206 2.748306 7.166093 7.476786 7.878743 7.457004 2.109129 1.083933 3.183939 3.866084 4.781076 6.166631 5.640609 7.104797 2.413790 3.473058 7.771732 8.279362 8.259226 3.069333 1.843527 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3719016 0.2397295 0.1848084 0 0 0 0 0 0 0 0 0 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 5.405937 0.000000 4.450817 6.677889 0.000000 4.545138 6.528691 2.977666 0.000000 5.943263 6.157984 4.713197 2.224655 0.000000 3.113224 6.073386 1.427645 2.496121 4.388777 0.000000 3.560309 6.732418 2.450527 1.456576 3.620623 1.545064 0.000000 2.755367 4.561239 2.388332 2.949188 4.182497 1.513754 2.520757 0.000000 1.768041 4.008313 3.678192 3.846568 4.884541 2.549458 3.295214 1.397728 0.000000 4.033391 4.018299 2.751391 3.260304 3.846124 2.530096 3.395698 1.398891 2.386005 0.000000 5.797909 7.217362 3.139269 1.380786 2.259482 3.276255 2.532315 3.805031 4.929821 3.720606 0.000000 4.702907 5.839215 4.035989 1.361779 1.321281 3.389328 2.511698 3.256902 3.840994 3.337037 2.202448 0.000000 5.210035 8.047429 1.444128 3.910324 5.834891 2.416366 3.154201 3.676711 4.818894 4.179741 3.924175 5.150791 0.000000 2.700261 2.720377 4.808625 4.784737 5.281748 3.838968 4.521280 2.445963 1.391814 2.784689 5.795004 4.435130 6.047849 0.000000 4.540169 2.730757 4.126551 4.312555 4.314373 3.820575 4.590311 2.439183 2.772953 1.390357 4.784077 3.991199 5.540186 2.425297 0.000000 3.993826 1.763256 4.961633 4.956061 5.006615 4.310318 5.032322 2.797991 2.384756 2.391234 5.709045 4.479848 6.325426 1.388795 1.389545 0.000000 6.511579 7.001197 4.242915 2.193034 1.384031 4.315802 3.607871 4.444313 5.448962 4.037677 1.369487 2.147667 5.185978 6.038128 4.773202 5.721843 0.000000 5.153663 8.315712 2.438154 5.114505 7.079128 3.057618 4.108839 4.132363 5.011273 4.796474 5.332074 6.270423 1.500480 6.218834 6.042063 6.639935 6.566973 0.000000 5.226898 9.106393 3.504061 5.787843 7.897922 3.733836 4.570327 4.889650 5.522276 5.790254 6.166909 6.957649 2.500067 6.791708 7.013004 7.428948 7.464897 1.331633 0.000000 2.705506 6.549996 2.070696 3.402850 5.387661 1.093883 2.137990 2.144872 2.721435 3.365237 4.251437 4.290177 2.518111 4.090597 4.547410 4.813555 5.354358 2.651431 2.998573 0.000000 4.290518 7.801321 2.682399 2.081151 4.280717 2.168892 1.089826 3.459324 4.266677 4.310639 2.753922 3.311756 2.869632 5.551424 5.580692 6.084662 4.006133 3.892409 4.199753 2.478334 0.000000 2.959971 6.638420 3.380028 2.075347 3.932010 2.169255 1.089944 2.793516 3.088252 3.858510 3.369406 2.655139 4.056150 4.272954 4.862120 5.012060 4.244246 4.786451 5.037867 2.429771 1.762919 0.000000 4.895348 4.868143 2.397605 3.162660 3.712799 2.714700 3.498645 2.142030 3.368462 1.081796 3.210386 3.453642 3.780781 3.866413 2.137569 3.370487 3.545544 4.605010 5.738947 3.667965 4.243583 4.212162 0.000000 6.235327 7.972808 2.901347 2.151658 3.319463 3.400814 2.826533 4.231780 5.466356 4.207895 1.077038 3.226284 3.332108 6.451654 5.402640 6.399734 2.242703 4.818356 5.663142 4.268274 2.690161 3.811786 3.544992 0.000000 4.126427 5.403866 4.557425 2.137343 2.143008 3.616675 2.803905 3.251612 3.422332 3.544491 3.231534 1.079007 5.696345 3.886917 3.988747 4.130453 3.200916 6.642422 7.213495 4.353247 3.712467 2.528492 3.959757 4.206121 0.000000 5.282996 8.612392 2.098865 3.696528 5.772887 2.632215 2.838385 4.093733 5.142876 4.762631 3.767923 5.025999 1.094955 6.455857 6.148568 6.858500 5.121148 2.150852 2.635805 2.650854 2.205725 3.684701 4.420089 3.125073 5.566925 0.000000 6.218555 8.544906 2.015487 4.386402 6.085522 3.288051 3.931376 4.394809 5.648692 4.599257 4.049471 5.617410 1.092551 6.786377 5.923453 6.877999 5.229233 2.144475 3.224346 3.561730 3.611762 4.928144 3.965768 3.274823 6.304275 1.771130 0.000000 2.820205 2.866633 5.771809 5.640673 6.096812 4.703716 5.296186 3.422243 2.155182 3.866047 6.738860 5.211378 6.937704 1.081370 3.407463 2.156931 6.961764 6.991822 7.425152 4.792974 6.301293 4.869490 4.947773 7.420807 4.502254 7.292618 7.737177 0.000000 5.622083 2.876559 4.750465 4.919515 4.545794 4.681989 5.403015 3.417276 3.855000 2.152845 5.143064 4.527373 6.147300 3.405199 1.082077 2.153837 4.918325 6.719917 7.789848 5.480287 6.350368 5.768398 2.468029 5.748214 4.653690 6.811837 6.364694 4.301743 0.000000 7.555917 7.610308 4.984304 3.247759 2.156787 5.255752 4.629349 5.365368 6.414962 4.779908 2.203580 3.174753 5.847585 6.922831 5.408383 6.456208 1.078757 7.268123 8.232879 6.306918 4.934883 5.310079 4.146019 2.761400 4.191458 5.824693 5.709055 7.864550 5.357381 0.000000 5.461382 8.037270 2.769139 5.678247 7.465684 3.512339 4.792124 4.254310 5.113582 4.716940 5.844338 6.729090 2.202425 6.165619 5.833857 6.456762 6.970704 1.087941 2.103716 3.197933 4.751529 5.475619 4.519593 5.378235 7.090594 3.098046 2.546291 6.947762 6.428967 7.616881 0.000000 5.604483 9.500912 4.400101 6.765544 8.851206 4.567202 5.510680 5.550368 6.020111 6.461479 7.197176 7.878315 3.492896 7.209405 7.586606 7.897179 8.471507 2.114016 1.085213 3.730498 5.209638 5.880955 6.489314 6.720293 8.058212 3.718783 4.136930 7.749386 8.372571 9.246724 2.453262 0.000000 5.275564 9.556387 3.803952 5.599889 7.793937 3.851454 4.324937 5.172583 5.769334 6.179801 6.024743 6.811136 2.750336 7.113613 7.453463 7.838544 7.367455 2.111361 1.086696 3.104749 3.757562 4.709344 6.136452 5.510305 7.056321 2.426945 3.529781 7.715537 8.272580 8.163882 3.078051 1.851943 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648294 0.2344849 0.1797961 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1664.9510004824 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 -0.0387593179 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 1670.2199038281 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 -0.0394280465 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 1668.8179310696 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 -0.0392273600 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 1668.7960278981 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 -0.0392339215 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 1668.8631095498 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 -0.0392438165 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 1668.6503541511 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 -0.0392317148 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 1668.4389735019 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 -0.0392255743 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 1668.4236232621 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 -0.0392295576 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= 1.22D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.11D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84385093718 -1647.03507562801 -0.191224690829 -1647.27356032418 -0.238484696172 -1647.28594035578 -0.012380031597 -1647.29390074912 -0.007960393339 -1647.29421140922 -0.000310660102 -1647.29423850700 -0.000027097774 -1647.29424050860 -0.000002001608 -1647.29424080590 -0.000000297301 -1647.29424081735 -0.000000011444 -1647.29424082060 -0.000000003256 -1647.29424082065 -0.000000000046 -1647.29424082079 -0.000000000140 -1647.29424082067 0.000000000116 -1647.29424082 14 1.642501710506e+03 -7.247974357181e+03 2.273291602849e+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. -2.65734591e+00 -1.52328163e+00 1.75922997e-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 -0.001590829 0.003823814 -0.014334112 0.011168841 -0.010334967 0.002552473 0.000593250 -0.001888078 0.012086269 -0.001065799 0.002835579 -0.003794523 0.001333945 -0.014851360 0.005888342 0.003894421 -0.003204156 -0.010687369 -0.003812488 0.003724426 -0.008645074 0.000048808 0.002167729 0.000842840 0.001262240 -0.002043520 0.005522195 -0.001486431 0.000999851 0.004402479 -0.006198391 0.006877316 0.006683750 0.007668900 -0.004674515 -0.016335114 -0.006682977 0.009851415 -0.000043367 0.002869052 -0.001668049 -0.003780163 0.000228347 -0.000887603 0.005297353 -0.005844167 0.004978163 -0.001344689 -0.006461246 0.000277836 0.013305811 0.001017108 0.001824562 0.001885341 0.000085963 0.002251488 -0.003825035 -0.000377080 -0.000206487 0.002040438 0.000239339 0.001082823 0.001791158 0.001132591 -0.000728931 0.000030323 -0.001432902 0.001020617 -0.000605286 0.000787790 0.000732669 -0.000667594 0.000307808 0.000920736 -0.000100411 0.000280244 -0.001555608 -0.000520571 0.000568716 -0.000400540 0.001596302 0.000330926 -0.000185176 -0.000429814 0.000615265 -0.000790393 0.000718414 -0.000157395 -0.000003217 0.000457496 0.001051533 -0.000769319 0.001324353 0.001454236 0.001447394 -0.000672839 -0.001829618 -0.000624500 -0.000639376 0.016335114 0.004731313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29741332580 -1647.29742174344 -0.000008417640 -1647.29742179201 -0.000000048562 -1647.29742182562 -0.000000033614 -1647.29742183034 -0.000000004719 -1647.29742183097 -0.000000000626 -1647.29742183100 -0.000000000032 -1647.29742183103 -0.000000000032 -1647.29742183108 -0.000000000055 -1647.29742183 9 1.641967119718e+03 -7.214531859999e+03 2.256874692336e+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) PT49234.800S Wed Nov 24 06:58:01 2021 -2.61928571e+00 -1.65541947e+00 2.02870845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2974218 2.822E-9 1.797E-5 -0.3745577,-4.8785167,5.2530744,-10.7049063,2.8063925,3.9345654 C01 [X(C14H14Cl2N2O1)] -0.7304367 2.826527 -1.0580336 -0.000006161 -0.000009509 -0.000004082 0.000001022 -0.000004647 0.000005875 -0.000018447 0.000017470 0.000003427 -0.000022464 -0.000020542 0.000036755 -0.000032102 -0.000018084 0.000001464 0.000057745 0.000009259 -0.000007816 -0.000060086 0.000029616 -0.000067548 -0.000009836 -0.000003186 0.000018036 0.000016392 -0.000014154 0.000007855 0.000014712 -0.000007129 -0.000011781 0.000026760 -0.000034741 0.000017527 0.000013992 0.000008997 0.000034133 -0.000006597 -0.000023733 0.000000775 -0.000015257 0.000002236 0.000005723 -0.000001008 0.000004446 0.000001662 -0.000025098 0.000018420 0.000000564 0.000006732 0.000052870 -0.000016675 0.000020878 0.000019710 -0.000026660 0.000001354 -0.000002253 -0.000014162 -0.000012368 -0.000012141 0.000005196 0.000009047 -0.000005792 0.000018631 0.000019059 -0.000013704 0.000015971 -0.000004396 0.000010039 -0.000003750 -0.000001954 0.000007925 -0.000002908 -0.000001740 0.000005583 0.000009764 0.000010326 -0.000002226 -0.000007475 0.000011736 0.000007836 -0.000006862 -0.000003561 -0.000013469 0.000004467 0.000003582 0.000000644 -0.000001322 0.000003482 0.000009219 0.000009781 -0.000001421 -0.000005869 -0.000009763 0.000000772 -0.000005702 -0.000011377 0.000004906 -0.000007389 -0.000005426 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-BELVIS20 PAULAPLA Optimization imazalil CONF37 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 CONF37 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/CONF37/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 1.768 1.7633 1.4276 1.4441 1.4566 1.3808 1.3618 1.3213 1.384 1.5451 1.5138 1.0939 1.0898 1.0899 1.3977 1.3989 1.3918 1.3904 1.0818 1.3695 1.077 1.079 1.5005 1.095 1.0926 1.3888 1.0814 1.3895 1.0821 1.0788 1.3316 1.0879 1.0852 1.0867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5795 126.3547 126.014 106.8448 105.0737 110.9821 108.5426 109.7032 110.9896 106.9807 109.6278 112.4907 108.7755 108.3093 109.5901 109.6116 107.9506 122.1953 120.5555 117.1174 120.553 116.921 122.5253 121.9702 118.8653 119.162 105.762 121.703 132.5325 112.0139 121.8219 126.1608 111.7748 110.7569 104.3674 110.967 110.6016 108.1249 118.1048 120.7333 121.1619 118.675 120.5796 120.744 118.8426 119.5554 121.6019 110.2846 121.7762 127.9377 123.8448 115.6958 120.4582 121.6862 121.3028 117.0087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -82.0903 155.6825 35.9168 -73.7908 50.505 166.6411 76.2375 -45.3656 -162.4542 -92.2491 146.1478 29.0592 -171.5809 8.9261 -1.2923 179.2147 171.8551 -8.7789 1.524 -179.11 -1.0743 179.5929 0.2128 179.8121 -64.375 56.7633 175.0632 56.4177 177.5561 -64.144 175.9778 -62.8839 55.416 -156.6845 27.6108 81.0928 -94.6119 -36.8718 147.4235 2.9173 -176.7581 178.7619 -0.9135 176.6204 -2.8128 0.7038 -178.7294 -179.0601 0.8572 0.6264 -179.4563 -0.2232 -179.7899 179.2083 -0.3583 0.6849 -178.8833 -179.9004 0.5314 121.2821 -58.3153 -2.8961 177.5066 -122.8932 57.5094 179.7696 -0.1029 -0.1474 179.9801 -179.9624 -0.0909 -0.3965 179.4751 179.256 -0.1718 -1.1649 179.4073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00239 0.00353 0.00531 0.00576 0.00660 0.00760 0.01160 0.01385 0.01678 0.01727 0.01816 0.01998 0.02003 0.02255 0.02487 0.02523 0.02711 0.02926 0.03109 0.03179 0.04117 0.04303 0.05099 0.05209 0.05266 0.05773 0.06194 0.06904 0.07121 0.07308 0.08380 0.09964 0.10003 0.10314 0.10711 0.11024 0.11271 0.11825 0.11917 0.12049 0.12305 0.12503 0.13997 0.14975 0.15340 0.16688 0.16714 0.17906 0.18533 0.19439 0.19882 0.21033 0.21972 0.22266 0.23019 0.23511 0.24543 0.24649 0.25105 0.25342 0.28489 0.29867 0.31168 0.31966 0.32883 0.33213 0.33977 0.34299 0.34515 0.34657 0.34918 0.35118 0.35297 0.35599 0.36257 0.36485 0.36689 0.37021 0.37159 0.37506 0.39280 0.40312 0.40821 0.42210 0.43435 0.44174 0.45887 0.46452 0.48459 0.50668 0.56292 0.62135 Angle between quadratic step and forces= 68.15 degrees. 1 2 0.00044539 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.34111 3.33207 2.69786 2.72901 2.75253 2.60931 2.57339 2.49686 2.61544 2.91975 2.86058 2.06714 2.05947 2.05970 2.64132 2.64352 2.63015 2.62739 2.04430 2.58796 2.03531 2.03903 2.83550 2.06916 2.06462 2.62444 2.04349 2.62586 2.04483 2.03855 2.51642 2.05591 2.05076 2.05356 1.99979 2.20531 2.19936 1.86479 1.83388 1.93700 1.89443 1.91468 1.93713 1.86717 1.91337 1.96333 1.89849 1.89035 1.91271 1.91308 1.88409 2.13271 2.10409 2.04408 2.10405 2.04066 2.13847 2.12878 2.07459 2.07977 1.84589 2.12412 2.31313 1.95501 2.12619 2.20192 1.95084 1.93307 1.82155 1.93674 1.93036 1.88714 2.06132 2.10719 2.11467 2.07127 2.10451 2.10738 2.07419 2.08664 2.12235 1.92483 2.12540 2.23293 2.16150 2.01927 2.10239 2.12382 2.11713 2.04219 -1.43275 2.71717 0.62687 -1.28789 0.88148 2.90844 1.33060 -0.79178 -2.83536 -1.61005 2.55076 0.50718 -2.99465 0.15579 -0.02256 3.12789 2.99944 -0.15322 0.02660 -3.12606 -0.01875 3.13449 0.00371 3.13831 -1.12356 0.99071 3.05543 0.98468 3.09894 -1.11952 3.07139 -1.09753 0.96719 -2.73466 0.48190 1.41534 -1.65129 -0.64353 2.57303 0.05092 -3.08501 3.11998 -0.01594 3.08261 -0.04909 0.01228 -3.11942 -3.12519 0.01496 0.01093 -3.13210 -0.00390 -3.13793 3.12778 -0.00625 0.01195 -3.12210 -3.13986 0.00927 2.11677 -1.01779 -0.05055 3.09807 -2.14489 1.00373 3.13757 -0.00180 -0.00257 3.14125 -3.14094 -0.00159 -0.00692 3.13243 3.12861 -0.00300 -0.02033 3.13125 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 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0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00002 -0.00010 0.00013 -0.00005 -0.00002 0.00001 0.00002 0.00015 -0.00008 -0.00005 -0.00005 -0.00002 0.00001 -0.00004 -0.00006 -0.00002 0.00001 -0.00009 0.00000 -0.00000 0.00008 -0.00001 -0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00005 -0.00001 -0.00005 -0.00007 0.00006 0.00000 -0.00000 -0.00007 0.00008 -0.00010 -0.00003 -0.00007 -0.00001 -0.00011 0.00034 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00008 0.00008 0.00002 -0.00004 0.00002 0.00001 -0.00006 0.00004 0.00005 -0.00003 0.00002 -0.00001 -0.00010 0.00007 -0.00003 0.00005 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 -0.00002 0.00006 0.00003 -0.00004 0.00002 -0.00001 -0.00008 0.00010 0.00001 -0.00005 0.00004 -0.00043 -0.00043 -0.00056 0.00013 0.00013 0.00021 0.00004 0.00013 -0.00022 -0.00041 -0.00031 -0.00066 -0.00050 -0.00025 -0.00012 0.00013 0.00058 0.00046 0.00021 0.00008 -0.00020 -0.00007 0.00012 0.00013 0.00027 0.00016 0.00051 0.00031 0.00020 0.00054 0.00036 0.00025 0.00059 -0.00001 -0.00006 0.00004 -0.00001 0.00008 0.00003 -0.00011 -0.00004 -0.00006 0.00001 0.00008 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00008 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00029 -0.00030 0.00050 0.00037 0.00051 0.00037 0.00049 0.00036 0.00007 0.00007 0.00009 0.00009 -0.00003 -0.00003 -0.00005 -0.00005 -0.00018 -0.00015 -0.00004 -0.00001 0.00002 0.00005 0.00002 -0.00010 0.00013 -0.00005 -0.00002 0.00001 0.00002 0.00015 -0.00008 -0.00005 -0.00005 -0.00002 0.00001 -0.00004 -0.00006 -0.00002 0.00001 -0.00009 0.00000 -0.00000 0.00008 -0.00001 -0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00005 -0.00001 -0.00005 -0.00007 0.00006 0.00000 -0.00000 -0.00007 0.00008 -0.00010 -0.00003 -0.00007 -0.00001 -0.00011 0.00034 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00008 0.00008 0.00002 -0.00004 0.00002 0.00001 -0.00006 0.00004 0.00005 -0.00003 0.00002 -0.00001 -0.00010 0.00007 -0.00003 0.00005 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 -0.00002 0.00006 0.00003 -0.00004 0.00002 -0.00001 -0.00008 0.00010 0.00001 -0.00005 0.00004 -0.00043 -0.00043 -0.00056 0.00013 0.00013 0.00021 0.00004 0.00013 -0.00022 -0.00041 -0.00031 -0.00066 -0.00050 -0.00025 -0.00012 0.00013 0.00058 0.00046 0.00021 0.00008 -0.00020 -0.00007 0.00012 0.00013 0.00027 0.00016 0.00051 0.00031 0.00020 0.00054 0.00036 0.00025 0.00059 -0.00001 -0.00006 0.00004 -0.00001 0.00008 0.00003 -0.00011 -0.00004 -0.00006 0.00001 0.00008 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00008 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00029 -0.00030 0.00050 0.00037 0.00051 0.00037 0.00049 0.00036 0.00007 0.00007 0.00009 0.00009 -0.00003 -0.00003 -0.00005 -0.00005 -0.00018 -0.00015 -0.00004 -0.00001 3.34113 3.33212 2.69788 2.72890 2.75266 2.60925 2.57337 2.49687 2.61546 2.91990 2.86050 2.06709 2.05942 2.05968 2.64133 2.64348 2.63009 2.62737 2.04430 2.58787 2.03531 2.03902 2.83557 2.06916 2.06462 2.62442 2.04349 2.62582 2.04482 2.03855 2.51641 2.05590 2.05074 2.05354 1.99974 2.20533 2.19941 1.86478 1.83383 1.93693 1.89449 1.91468 1.93713 1.86710 1.91344 1.96323 1.89846 1.89028 1.91270 1.91297 1.88444 2.13267 2.10411 2.04411 2.10404 2.04068 2.13845 2.12878 2.07451 2.07985 1.84591 2.12408 2.31314 1.95502 2.12613 2.20197 1.95089 1.93305 1.82157 1.93673 1.93026 1.88721 2.06129 2.10725 2.11465 2.07122 2.10459 2.10735 2.07416 2.08661 2.12242 1.92486 2.12536 2.23295 2.16149 2.01919 2.10249 2.12384 2.11708 2.04223 -1.43318 2.71675 0.62631 -1.28777 0.88161 2.90865 1.33063 -0.79165 -2.83558 -1.61046 2.55045 0.50652 -2.99515 0.15554 -0.02267 3.12802 3.00002 -0.15276 0.02680 -3.12598 -0.01895 3.13442 0.00383 3.13844 -1.12328 0.99087 3.05594 0.98498 3.09913 -1.11898 3.07175 -1.09729 0.96778 -2.73467 0.48184 1.41538 -1.65130 -0.64346 2.57306 0.05081 -3.08505 3.11992 -0.01594 3.08269 -0.04904 0.01232 -3.11941 -3.12518 0.01495 0.01087 -3.13218 -0.00392 -3.13793 3.12778 -0.00623 0.01195 -3.12211 -3.14014 0.00898 2.11727 -1.01743 -0.05004 3.09845 -2.14440 1.00408 3.13765 -0.00173 -0.00248 3.14133 -3.14097 -0.00161 -0.00697 3.13238 3.12843 -0.00315 -0.02037 3.13123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001758 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.703777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.768 1.7633 1.4276 1.4441 1.4566 1.3808 1.3618 1.3213 1.384 1.5451 1.5138 1.0939 1.0898 1.0899 1.3977 1.3989 1.3918 1.3904 1.0818 1.3695 1.077 1.079 1.5005 1.095 1.0926 1.3888 1.0814 1.3895 1.0821 1.0788 1.3316 1.0879 1.0852 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5795 126.3547 126.014 106.8448 105.0737 110.9821 108.5426 109.7032 110.9896 106.9807 109.6278 112.4907 108.7755 108.3093 109.5901 109.6116 107.9506 122.1953 120.5555 117.1174 120.553 116.921 122.5253 121.9702 118.8653 119.162 105.762 121.703 132.5325 112.0139 121.8219 126.1608 111.7748 110.7569 104.3674 110.967 110.6016 108.1249 118.1048 120.7333 121.1619 118.675 120.5796 120.744 118.8426 119.5554 121.6019 110.2846 121.7762 127.9377 123.8448 115.6958 120.4582 121.6862 121.3028 117.0087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -82.0903 155.6825 35.9168 -73.7908 50.505 166.6411 76.2375 -45.3656 -162.4542 -92.2491 146.1478 29.0592 -171.5809 8.9261 -1.2923 179.2147 171.8551 -8.7789 1.524 -179.11 -1.0743 179.5929 0.2128 179.8121 -64.375 56.7633 175.0632 56.4177 177.5561 -64.144 175.9778 -62.8839 55.416 -156.6845 27.6108 81.0928 -94.6119 -36.8718 147.4235 2.9173 -176.7581 178.7619 -0.9135 176.6204 -2.8128 0.7038 -178.7294 -179.0601 0.8572 0.6264 -179.4563 -0.2232 -179.7899 179.2083 -0.3583 0.6849 -178.8833 -179.9004 0.5314 121.2821 -58.3153 -2.8961 177.5066 -122.8932 57.5094 179.7696 -0.1029 -0.1474 179.9801 -179.9624 -0.0909 -0.3965 179.4751 179.256 -0.1718 -1.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1668.4236232621 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 -0.0392295576 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.405937 0.000000 4.450817 6.677889 0.000000 4.545138 6.528691 2.977666 0.000000 5.943263 6.157984 4.713197 2.224655 0.000000 3.113224 6.073386 1.427645 2.496121 4.388777 0.000000 3.560309 6.732418 2.450527 1.456576 3.620623 1.545064 0.000000 2.755367 4.561239 2.388332 2.949188 4.182497 1.513754 2.520757 0.000000 1.768041 4.008313 3.678192 3.846568 4.884541 2.549458 3.295214 1.397728 0.000000 4.033391 4.018299 2.751391 3.260304 3.846124 2.530096 3.395698 1.398891 2.386005 0.000000 5.797909 7.217362 3.139269 1.380786 2.259482 3.276255 2.532315 3.805031 4.929821 3.720606 0.000000 4.702907 5.839215 4.035989 1.361779 1.321281 3.389328 2.511698 3.256902 3.840994 3.337037 2.202448 0.000000 5.210035 8.047429 1.444128 3.910324 5.834891 2.416366 3.154201 3.676711 4.818894 4.179741 3.924175 5.150791 0.000000 2.700261 2.720377 4.808625 4.784737 5.281748 3.838968 4.521280 2.445963 1.391814 2.784689 5.795004 4.435130 6.047849 0.000000 4.540169 2.730757 4.126551 4.312555 4.314373 3.820575 4.590311 2.439183 2.772953 1.390357 4.784077 3.991199 5.540186 2.425297 0.000000 3.993826 1.763256 4.961633 4.956061 5.006615 4.310318 5.032322 2.797991 2.384756 2.391234 5.709045 4.479848 6.325426 1.388795 1.389545 0.000000 6.511579 7.001197 4.242915 2.193034 1.384031 4.315802 3.607871 4.444313 5.448962 4.037677 1.369487 2.147667 5.185978 6.038128 4.773202 5.721843 0.000000 5.153663 8.315712 2.438154 5.114505 7.079128 3.057618 4.108839 4.132363 5.011273 4.796474 5.332074 6.270423 1.500480 6.218834 6.042063 6.639935 6.566973 0.000000 5.226898 9.106393 3.504061 5.787843 7.897922 3.733836 4.570327 4.889650 5.522276 5.790254 6.166909 6.957649 2.500067 6.791708 7.013004 7.428948 7.464897 1.331633 0.000000 2.705506 6.549996 2.070696 3.402850 5.387661 1.093883 2.137990 2.144872 2.721435 3.365237 4.251437 4.290177 2.518111 4.090597 4.547410 4.813555 5.354358 2.651431 2.998573 0.000000 4.290518 7.801321 2.682399 2.081151 4.280717 2.168892 1.089826 3.459324 4.266677 4.310639 2.753922 3.311756 2.869632 5.551424 5.580692 6.084662 4.006133 3.892409 4.199753 2.478334 0.000000 2.959971 6.638420 3.380028 2.075347 3.932010 2.169255 1.089944 2.793516 3.088252 3.858510 3.369406 2.655139 4.056150 4.272954 4.862120 5.012060 4.244246 4.786451 5.037867 2.429771 1.762919 0.000000 4.895348 4.868143 2.397605 3.162660 3.712799 2.714700 3.498645 2.142030 3.368462 1.081796 3.210386 3.453642 3.780781 3.866413 2.137569 3.370487 3.545544 4.605010 5.738947 3.667965 4.243583 4.212162 0.000000 6.235327 7.972808 2.901347 2.151658 3.319463 3.400814 2.826533 4.231780 5.466356 4.207895 1.077038 3.226284 3.332108 6.451654 5.402640 6.399734 2.242703 4.818356 5.663142 4.268274 2.690161 3.811786 3.544992 0.000000 4.126427 5.403866 4.557425 2.137343 2.143008 3.616675 2.803905 3.251612 3.422332 3.544491 3.231534 1.079007 5.696345 3.886917 3.988747 4.130453 3.200916 6.642422 7.213495 4.353247 3.712467 2.528492 3.959757 4.206121 0.000000 5.282996 8.612392 2.098865 3.696528 5.772887 2.632215 2.838385 4.093733 5.142876 4.762631 3.767923 5.025999 1.094955 6.455857 6.148568 6.858500 5.121148 2.150852 2.635805 2.650854 2.205725 3.684701 4.420089 3.125073 5.566925 0.000000 6.218555 8.544906 2.015487 4.386402 6.085522 3.288051 3.931376 4.394809 5.648692 4.599257 4.049471 5.617410 1.092551 6.786377 5.923453 6.877999 5.229233 2.144475 3.224346 3.561730 3.611762 4.928144 3.965768 3.274823 6.304275 1.771130 0.000000 2.820205 2.866633 5.771809 5.640673 6.096812 4.703716 5.296186 3.422243 2.155182 3.866047 6.738860 5.211378 6.937704 1.081370 3.407463 2.156931 6.961764 6.991822 7.425152 4.792974 6.301293 4.869490 4.947773 7.420807 4.502254 7.292618 7.737177 0.000000 5.622083 2.876559 4.750465 4.919515 4.545794 4.681989 5.403015 3.417276 3.855000 2.152845 5.143064 4.527373 6.147300 3.405199 1.082077 2.153837 4.918325 6.719917 7.789848 5.480287 6.350368 5.768398 2.468029 5.748214 4.653690 6.811837 6.364694 4.301743 0.000000 7.555917 7.610308 4.984304 3.247759 2.156787 5.255752 4.629349 5.365368 6.414962 4.779908 2.203580 3.174753 5.847585 6.922831 5.408383 6.456208 1.078757 7.268123 8.232879 6.306918 4.934883 5.310079 4.146019 2.761400 4.191458 5.824693 5.709055 7.864550 5.357381 0.000000 5.461382 8.037270 2.769139 5.678247 7.465684 3.512339 4.792124 4.254310 5.113582 4.716940 5.844338 6.729090 2.202425 6.165619 5.833857 6.456762 6.970704 1.087941 2.103716 3.197933 4.751529 5.475619 4.519593 5.378235 7.090594 3.098046 2.546291 6.947762 6.428967 7.616881 0.000000 5.604483 9.500912 4.400101 6.765544 8.851206 4.567202 5.510680 5.550368 6.020111 6.461479 7.197176 7.878315 3.492896 7.209405 7.586606 7.897179 8.471507 2.114016 1.085213 3.730498 5.209638 5.880955 6.489314 6.720293 8.058212 3.718783 4.136930 7.749386 8.372571 9.246724 2.453262 0.000000 5.275564 9.556387 3.803952 5.599889 7.793937 3.851454 4.324937 5.172583 5.769334 6.179801 6.024743 6.811136 2.750336 7.113613 7.453463 7.838544 7.367455 2.111361 1.086696 3.104749 3.757562 4.709344 6.136452 5.510305 7.056321 2.426945 3.529781 7.715537 8.272580 8.163882 3.078051 1.851943 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648294 0.2344849 0.1797961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.22D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.11D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29742183117 -1647.29742183 1 1.641967120017e+03 -7.214531860924e+03 2.256874692962e+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. 10185 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= 830000000 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= 2.38D+02 5.03D+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= 3.92D+01 9.49D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.23D-01 4.39D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.64D-03 3.57D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.62D-06 2.05D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 9.99D-09 1.03D-05. 41 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.83D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.66D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 633 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.502 15.645 271.364 -11.231 -54.317 264.380 348.141 18.381 283.491 -12.369 -66.622 287.129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59799.400S Wed Nov 24 08:00:26 2021 -2.61928592e+00 -1.65541920e+00 2.02870675e-01 3.32501879e+02 1.56446683e+01 2.71364034e+02 -1.12313043e+01 -5.43174139e+01 2.64379894e+02 -11.2756 -6.9447 -0.0015 0.0001 0.0020 9.6256 18.9969 20.0085 37.7253 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 15.8178 19.7622 37.6187 45.6009 59.9554 80.7455 93.5788 121.5352 128.0389 169.4879 179.4892 204.7927 234.3274 277.4191 313.1588 342.5403 362.6503 393.5361 398.0616 441.7885 455.0500 470.6101 498.7977 560.0262 598.3326 641.2043 655.0982 671.2754 678.9971 694.2099 731.2707 744.8620 788.1602 829.1124 834.6651 859.3451 866.6231 881.4573 905.8953 923.4827 927.2187 964.1122 973.2860 981.9284 1001.7599 1007.1757 1033.6894 1045.9568 1053.5982 1070.3667 1092.0414 1113.8707 1124.1683 1166.6532 1173.3492 1202.4971 1239.9196 1264.5894 1287.2768 1294.4953 1302.2992 1308.0052 1313.2669 1323.5679 1374.0441 1378.1781 1396.8253 1404.6529 1412.2772 1427.8743 1446.6482 1474.3610 1488.0681 1500.2496 1531.0898 1536.6532 1595.5755 1623.6867 1693.1892 3031.3776 3052.6768 3085.5257 3087.1910 3119.9349 3134.9888 3139.7075 3201.5992 3208.0895 3213.7848 3216.3073 3244.8196 3255.7152 3275.7808 5.3557 6.7528 6.3849 5.0458 4.1170 2.7408 5.6466 3.7483 5.5851 5.7973 7.0506 9.7268 3.9722 7.2683 5.8277 5.1212 2.6077 2.3033 7.6103 2.6753 3.0429 3.9324 5.1793 4.3315 3.6158 3.4326 4.1879 3.4261 2.1093 4.8924 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0.0251126 -0.0035257 -0.043969 -0.1056964 -0.1091337 -0.0831747 0.1312534 0.0214078 -0.1089661 0.0574048 0.0210833 0.0346175 -0.142103 0.0223549 -0.1159072 0.0487087 0.1047343 -0.010797 0.0929944 0.0912437 -0.0188071 -0.0615643 -0.1306907 -0.0931562 0.1310232 0.0081687 -0.0888513 0.0446441 0.0537712 265.0977031|-52.6718751|290.2551558|-12.0091168|-35.1517437|312.8929475 -0.000006160 -0.000009511 -0.000004077 0.000001025 -0.000004649 0.000005873 -0.000018446 0.000017465 0.000003432 -0.000022465 -0.000020541 0.000036758 -0.000032108 -0.000018077 0.000001475 0.000057748 0.000009253 -0.000007825 -0.000060086 0.000029614 -0.000067539 -0.000009843 -0.000003181 0.000018061 0.000016380 -0.000014140 0.000007824 0.000014714 -0.000007131 -0.000011781 0.000026761 -0.000034753 0.000017531 0.000013988 0.000009003 0.000034132 -0.000006601 -0.000023723 0.000000774 -0.000015246 0.000002225 0.000005726 -0.000001012 0.000004454 0.000001652 -0.000025094 0.000018412 0.000000581 0.000006736 0.000052871 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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/CONF37/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 CONF37 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 1668.4236232621 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 -0.0392295576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.405937 0.000000 4.450817 6.677889 0.000000 4.545138 6.528691 2.977666 0.000000 5.943263 6.157984 4.713197 2.224655 0.000000 3.113224 6.073386 1.427645 2.496121 4.388777 0.000000 3.560309 6.732418 2.450527 1.456576 3.620623 1.545064 0.000000 2.755367 4.561239 2.388332 2.949188 4.182497 1.513754 2.520757 0.000000 1.768041 4.008313 3.678192 3.846568 4.884541 2.549458 3.295214 1.397728 0.000000 4.033391 4.018299 2.751391 3.260304 3.846124 2.530096 3.395698 1.398891 2.386005 0.000000 5.797909 7.217362 3.139269 1.380786 2.259482 3.276255 2.532315 3.805031 4.929821 3.720606 0.000000 4.702907 5.839215 4.035989 1.361779 1.321281 3.389328 2.511698 3.256902 3.840994 3.337037 2.202448 0.000000 5.210035 8.047429 1.444128 3.910324 5.834891 2.416366 3.154201 3.676711 4.818894 4.179741 3.924175 5.150791 0.000000 2.700261 2.720377 4.808625 4.784737 5.281748 3.838968 4.521280 2.445963 1.391814 2.784689 5.795004 4.435130 6.047849 0.000000 4.540169 2.730757 4.126551 4.312555 4.314373 3.820575 4.590311 2.439183 2.772953 1.390357 4.784077 3.991199 5.540186 2.425297 0.000000 3.993826 1.763256 4.961633 4.956061 5.006615 4.310318 5.032322 2.797991 2.384756 2.391234 5.709045 4.479848 6.325426 1.388795 1.389545 0.000000 6.511579 7.001197 4.242915 2.193034 1.384031 4.315802 3.607871 4.444313 5.448962 4.037677 1.369487 2.147667 5.185978 6.038128 4.773202 5.721843 0.000000 5.153663 8.315712 2.438154 5.114505 7.079128 3.057618 4.108839 4.132363 5.011273 4.796474 5.332074 6.270423 1.500480 6.218834 6.042063 6.639935 6.566973 0.000000 5.226898 9.106393 3.504061 5.787843 7.897922 3.733836 4.570327 4.889650 5.522276 5.790254 6.166909 6.957649 2.500067 6.791708 7.013004 7.428948 7.464897 1.331633 0.000000 2.705506 6.549996 2.070696 3.402850 5.387661 1.093883 2.137990 2.144872 2.721435 3.365237 4.251437 4.290177 2.518111 4.090597 4.547410 4.813555 5.354358 2.651431 2.998573 0.000000 4.290518 7.801321 2.682399 2.081151 4.280717 2.168892 1.089826 3.459324 4.266677 4.310639 2.753922 3.311756 2.869632 5.551424 5.580692 6.084662 4.006133 3.892409 4.199753 2.478334 0.000000 2.959971 6.638420 3.380028 2.075347 3.932010 2.169255 1.089944 2.793516 3.088252 3.858510 3.369406 2.655139 4.056150 4.272954 4.862120 5.012060 4.244246 4.786451 5.037867 2.429771 1.762919 0.000000 4.895348 4.868143 2.397605 3.162660 3.712799 2.714700 3.498645 2.142030 3.368462 1.081796 3.210386 3.453642 3.780781 3.866413 2.137569 3.370487 3.545544 4.605010 5.738947 3.667965 4.243583 4.212162 0.000000 6.235327 7.972808 2.901347 2.151658 3.319463 3.400814 2.826533 4.231780 5.466356 4.207895 1.077038 3.226284 3.332108 6.451654 5.402640 6.399734 2.242703 4.818356 5.663142 4.268274 2.690161 3.811786 3.544992 0.000000 4.126427 5.403866 4.557425 2.137343 2.143008 3.616675 2.803905 3.251612 3.422332 3.544491 3.231534 1.079007 5.696345 3.886917 3.988747 4.130453 3.200916 6.642422 7.213495 4.353247 3.712467 2.528492 3.959757 4.206121 0.000000 5.282996 8.612392 2.098865 3.696528 5.772887 2.632215 2.838385 4.093733 5.142876 4.762631 3.767923 5.025999 1.094955 6.455857 6.148568 6.858500 5.121148 2.150852 2.635805 2.650854 2.205725 3.684701 4.420089 3.125073 5.566925 0.000000 6.218555 8.544906 2.015487 4.386402 6.085522 3.288051 3.931376 4.394809 5.648692 4.599257 4.049471 5.617410 1.092551 6.786377 5.923453 6.877999 5.229233 2.144475 3.224346 3.561730 3.611762 4.928144 3.965768 3.274823 6.304275 1.771130 0.000000 2.820205 2.866633 5.771809 5.640673 6.096812 4.703716 5.296186 3.422243 2.155182 3.866047 6.738860 5.211378 6.937704 1.081370 3.407463 2.156931 6.961764 6.991822 7.425152 4.792974 6.301293 4.869490 4.947773 7.420807 4.502254 7.292618 7.737177 0.000000 5.622083 2.876559 4.750465 4.919515 4.545794 4.681989 5.403015 3.417276 3.855000 2.152845 5.143064 4.527373 6.147300 3.405199 1.082077 2.153837 4.918325 6.719917 7.789848 5.480287 6.350368 5.768398 2.468029 5.748214 4.653690 6.811837 6.364694 4.301743 0.000000 7.555917 7.610308 4.984304 3.247759 2.156787 5.255752 4.629349 5.365368 6.414962 4.779908 2.203580 3.174753 5.847585 6.922831 5.408383 6.456208 1.078757 7.268123 8.232879 6.306918 4.934883 5.310079 4.146019 2.761400 4.191458 5.824693 5.709055 7.864550 5.357381 0.000000 5.461382 8.037270 2.769139 5.678247 7.465684 3.512339 4.792124 4.254310 5.113582 4.716940 5.844338 6.729090 2.202425 6.165619 5.833857 6.456762 6.970704 1.087941 2.103716 3.197933 4.751529 5.475619 4.519593 5.378235 7.090594 3.098046 2.546291 6.947762 6.428967 7.616881 0.000000 5.604483 9.500912 4.400101 6.765544 8.851206 4.567202 5.510680 5.550368 6.020111 6.461479 7.197176 7.878315 3.492896 7.209405 7.586606 7.897179 8.471507 2.114016 1.085213 3.730498 5.209638 5.880955 6.489314 6.720293 8.058212 3.718783 4.136930 7.749386 8.372571 9.246724 2.453262 0.000000 5.275564 9.556387 3.803952 5.599889 7.793937 3.851454 4.324937 5.172583 5.769334 6.179801 6.024743 6.811136 2.750336 7.113613 7.453463 7.838544 7.367455 2.111361 1.086696 3.104749 3.757562 4.709344 6.136452 5.510305 7.056321 2.426945 3.529781 7.715537 8.272580 8.163882 3.078051 1.851943 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648294 0.2344849 0.1797961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.22D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.11D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29742183106 -1647.29742183 1 1.641967119760e+03 -7.214531861328e+03 2.256874693623e+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. PT646.100S Wed Nov 24 08:01:11 2021 GINC-BELVIS20 PAULAPLA 24-Nov-2021 0 Wavefunction imazalil CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2974218 RMSD=3.519e-09 Dipole=-0.7304366,2.826527,-1.0580339 Quadrupole=-0.3745578,-4.8785163,5.2530741,-10.7049063,2.8063923,3.9345664 PG=C01 [X(C14H14Cl2N2O1)] 0 0.9623919405 0.3567324512 -2.7860591749 0 3.7399667045 -2.7717199477 0.6376843198 0 -0.9668419495 1.9585975203 0.8911484723 0 -2.381914459 -0.5553967439 0.1536541427 0 -2.3884863164 -2.5253100259 1.1873303887 0 -0.7161293964 1.2426691985 -0.3182978406 0 -1.9789063827 0.4838706903 -0.7839606946 0 0.4343532452 0.2875194461 -0.0826480221 0 1.2271394361 -0.1956029264 -1.1275044939 0 0.6884987539 -0.2177699176 1.1968002295 0 -3.0256238343 -0.3644233695 1.3601934604 0 -2.003973007 -1.862971819 0.1106500408 0 -1.6117585761 3.2378580306 0.7092704828 0 2.2442383212 -1.1243735865 -0.9274027384 0 1.6930681175 -1.1491803057 1.434304815 0 2.4604250912 -1.590024215 0.3630174716 0 -3.0288697698 -1.5867980267 1.9776761911 0 -0.6675697837 4.2632317019 0.1537930428 0 -0.8675890433 4.9121559351 -0.9916918093 0 -0.4534601191 1.9448725497 -1.1148506436 0 -2.8034445442 1.1861872712 -0.9048296718 0 -1.7899573354 0.0180032357 -1.7510407135 0 0.0778492037 0.1211622363 2.0229448068 0 -3.4148971666 0.5976905836 1.6479656936 0 -1.4641626285 -2.2718407879 -0.7294019278 0 -2.4992127133 3.1384463055 0.0756548146 0 -1.9401235254 3.5209406016 1.7121200824 0 2.8459395771 -1.4720877484 -1.7559023914 0 1.8679920346 -1.5276383696 2.4328351121 0 -3.4564348843 -1.8458144482 2.9336125742 0 0.2236034399 4.4546750067 0.7477428712 0 -0.1665033419 5.6565520035 -1.3550653804 0 -1.7480267253 4.7247524983 -1.6004753497 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/CONF37/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 CONF37 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 1668.4236232621 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 -0.0392295576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.405937 0.000000 4.450817 6.677889 0.000000 4.545138 6.528691 2.977666 0.000000 5.943263 6.157984 4.713197 2.224655 0.000000 3.113224 6.073386 1.427645 2.496121 4.388777 0.000000 3.560309 6.732418 2.450527 1.456576 3.620623 1.545064 0.000000 2.755367 4.561239 2.388332 2.949188 4.182497 1.513754 2.520757 0.000000 1.768041 4.008313 3.678192 3.846568 4.884541 2.549458 3.295214 1.397728 0.000000 4.033391 4.018299 2.751391 3.260304 3.846124 2.530096 3.395698 1.398891 2.386005 0.000000 5.797909 7.217362 3.139269 1.380786 2.259482 3.276255 2.532315 3.805031 4.929821 3.720606 0.000000 4.702907 5.839215 4.035989 1.361779 1.321281 3.389328 2.511698 3.256902 3.840994 3.337037 2.202448 0.000000 5.210035 8.047429 1.444128 3.910324 5.834891 2.416366 3.154201 3.676711 4.818894 4.179741 3.924175 5.150791 0.000000 2.700261 2.720377 4.808625 4.784737 5.281748 3.838968 4.521280 2.445963 1.391814 2.784689 5.795004 4.435130 6.047849 0.000000 4.540169 2.730757 4.126551 4.312555 4.314373 3.820575 4.590311 2.439183 2.772953 1.390357 4.784077 3.991199 5.540186 2.425297 0.000000 3.993826 1.763256 4.961633 4.956061 5.006615 4.310318 5.032322 2.797991 2.384756 2.391234 5.709045 4.479848 6.325426 1.388795 1.389545 0.000000 6.511579 7.001197 4.242915 2.193034 1.384031 4.315802 3.607871 4.444313 5.448962 4.037677 1.369487 2.147667 5.185978 6.038128 4.773202 5.721843 0.000000 5.153663 8.315712 2.438154 5.114505 7.079128 3.057618 4.108839 4.132363 5.011273 4.796474 5.332074 6.270423 1.500480 6.218834 6.042063 6.639935 6.566973 0.000000 5.226898 9.106393 3.504061 5.787843 7.897922 3.733836 4.570327 4.889650 5.522276 5.790254 6.166909 6.957649 2.500067 6.791708 7.013004 7.428948 7.464897 1.331633 0.000000 2.705506 6.549996 2.070696 3.402850 5.387661 1.093883 2.137990 2.144872 2.721435 3.365237 4.251437 4.290177 2.518111 4.090597 4.547410 4.813555 5.354358 2.651431 2.998573 0.000000 4.290518 7.801321 2.682399 2.081151 4.280717 2.168892 1.089826 3.459324 4.266677 4.310639 2.753922 3.311756 2.869632 5.551424 5.580692 6.084662 4.006133 3.892409 4.199753 2.478334 0.000000 2.959971 6.638420 3.380028 2.075347 3.932010 2.169255 1.089944 2.793516 3.088252 3.858510 3.369406 2.655139 4.056150 4.272954 4.862120 5.012060 4.244246 4.786451 5.037867 2.429771 1.762919 0.000000 4.895348 4.868143 2.397605 3.162660 3.712799 2.714700 3.498645 2.142030 3.368462 1.081796 3.210386 3.453642 3.780781 3.866413 2.137569 3.370487 3.545544 4.605010 5.738947 3.667965 4.243583 4.212162 0.000000 6.235327 7.972808 2.901347 2.151658 3.319463 3.400814 2.826533 4.231780 5.466356 4.207895 1.077038 3.226284 3.332108 6.451654 5.402640 6.399734 2.242703 4.818356 5.663142 4.268274 2.690161 3.811786 3.544992 0.000000 4.126427 5.403866 4.557425 2.137343 2.143008 3.616675 2.803905 3.251612 3.422332 3.544491 3.231534 1.079007 5.696345 3.886917 3.988747 4.130453 3.200916 6.642422 7.213495 4.353247 3.712467 2.528492 3.959757 4.206121 0.000000 5.282996 8.612392 2.098865 3.696528 5.772887 2.632215 2.838385 4.093733 5.142876 4.762631 3.767923 5.025999 1.094955 6.455857 6.148568 6.858500 5.121148 2.150852 2.635805 2.650854 2.205725 3.684701 4.420089 3.125073 5.566925 0.000000 6.218555 8.544906 2.015487 4.386402 6.085522 3.288051 3.931376 4.394809 5.648692 4.599257 4.049471 5.617410 1.092551 6.786377 5.923453 6.877999 5.229233 2.144475 3.224346 3.561730 3.611762 4.928144 3.965768 3.274823 6.304275 1.771130 0.000000 2.820205 2.866633 5.771809 5.640673 6.096812 4.703716 5.296186 3.422243 2.155182 3.866047 6.738860 5.211378 6.937704 1.081370 3.407463 2.156931 6.961764 6.991822 7.425152 4.792974 6.301293 4.869490 4.947773 7.420807 4.502254 7.292618 7.737177 0.000000 5.622083 2.876559 4.750465 4.919515 4.545794 4.681989 5.403015 3.417276 3.855000 2.152845 5.143064 4.527373 6.147300 3.405199 1.082077 2.153837 4.918325 6.719917 7.789848 5.480287 6.350368 5.768398 2.468029 5.748214 4.653690 6.811837 6.364694 4.301743 0.000000 7.555917 7.610308 4.984304 3.247759 2.156787 5.255752 4.629349 5.365368 6.414962 4.779908 2.203580 3.174753 5.847585 6.922831 5.408383 6.456208 1.078757 7.268123 8.232879 6.306918 4.934883 5.310079 4.146019 2.761400 4.191458 5.824693 5.709055 7.864550 5.357381 0.000000 5.461382 8.037270 2.769139 5.678247 7.465684 3.512339 4.792124 4.254310 5.113582 4.716940 5.844338 6.729090 2.202425 6.165619 5.833857 6.456762 6.970704 1.087941 2.103716 3.197933 4.751529 5.475619 4.519593 5.378235 7.090594 3.098046 2.546291 6.947762 6.428967 7.616881 0.000000 5.604483 9.500912 4.400101 6.765544 8.851206 4.567202 5.510680 5.550368 6.020111 6.461479 7.197176 7.878315 3.492896 7.209405 7.586606 7.897179 8.471507 2.114016 1.085213 3.730498 5.209638 5.880955 6.489314 6.720293 8.058212 3.718783 4.136930 7.749386 8.372571 9.246724 2.453262 0.000000 5.275564 9.556387 3.803952 5.599889 7.793937 3.851454 4.324937 5.172583 5.769334 6.179801 6.024743 6.811136 2.750336 7.113613 7.453463 7.838544 7.367455 2.111361 1.086696 3.104749 3.757562 4.709344 6.136452 5.510305 7.056321 2.426945 3.529781 7.715537 8.272580 8.163882 3.078051 1.851943 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648294 0.2344849 0.1797961 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.22D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 8.11D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29742183106 -1647.29742183 1 1.641967119760e+03 -7.214531861328e+03 2.256874693623e+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 4.8053 258.02 0.0001 0.000 77 78 0.61989 77 79 0.33277 -1647.12083029 2 Singlet-A 4.8104 257.74 0.0029 0.000 76 78 -0.11217 77 78 -0.33612 77 79 0.60606 3 Singlet-A 5.0372 246.14 0.0082 0.000 75 79 -0.39165 76 78 0.54943 76 79 -0.10586 77 79 0.13927 4 Singlet-A 5.4745 226.48 0.1106 0.000 74 79 0.19438 75 78 0.23500 76 78 0.13025 76 79 0.59861 77 80 0.13524 5 Singlet-A 5.5132 224.88 0.0156 0.000 76 79 -0.12305 77 80 0.67958 6 Singlet-A 5.6430 219.71 0.0017 0.000 76 80 -0.37900 76 81 0.30376 77 81 0.48446 7 Singlet-A 5.6828 218.18 0.0007 0.000 76 80 0.34889 76 81 -0.32641 77 81 0.48840 8 Singlet-A 5.7192 216.79 0.0232 0.000 73 78 0.13210 74 78 0.64095 75 79 0.15888 76 78 0.16707 9 Singlet-A 5.7703 214.87 0.0032 0.000 73 79 0.10133 74 79 0.61400 75 78 -0.26330 77 82 -0.14250 10 Singlet-A 5.8085 213.45 0.0449 0.000 74 79 0.13606 77 82 0.63246 77 85 0.12188 77 86 0.13751 PT24935.600S Wed Nov 24 08:27:17 2021 GINC-BELVIS20 PAULAPLA 24-Nov-2021 0 Electronic spectrum imazalil CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2974218 RMSD=4.563e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.9623919405 0.3567324512 -2.7860591749 0 3.7399667045 -2.7717199477 0.6376843198 0 -0.9668419495 1.9585975203 0.8911484723 0 -2.381914459 -0.5553967439 0.1536541427 0 -2.3884863164 -2.5253100259 1.1873303887 0 -0.7161293964 1.2426691985 -0.3182978406 0 -1.9789063827 0.4838706903 -0.7839606946 0 0.4343532452 0.2875194461 -0.0826480221 0 1.2271394361 -0.1956029264 -1.1275044939 0 0.6884987539 -0.2177699176 1.1968002295 0 -3.0256238343 -0.3644233695 1.3601934604 0 -2.003973007 -1.862971819 0.1106500408 0 -1.6117585761 3.2378580306 0.7092704828 0 2.2442383212 -1.1243735865 -0.9274027384 0 1.6930681175 -1.1491803057 1.434304815 0 2.4604250912 -1.590024215 0.3630174716 0 -3.0288697698 -1.5867980267 1.9776761911 0 -0.6675697837 4.2632317019 0.1537930428 0 -0.8675890433 4.9121559351 -0.9916918093 0 -0.4534601191 1.9448725497 -1.1148506436 0 -2.8034445442 1.1861872712 -0.9048296718 0 -1.7899573354 0.0180032357 -1.7510407135 0 0.0778492037 0.1211622363 2.0229448068 0 -3.4148971666 0.5976905836 1.6479656936 0 -1.4641626285 -2.2718407879 -0.7294019278 0 -2.4992127133 3.1384463055 0.0756548146 0 -1.9401235254 3.5209406016 1.7121200824 0 2.8459395771 -1.4720877484 -1.7559023914 0 1.8679920346 -1.5276383696 2.4328351121 0 -3.4564348843 -1.8458144482 2.9336125742 0 0.2236034399 4.4546750067 0.7477428712 0 -0.1665033419 5.6565520035 -1.3550653804 0 -1.7480267253 4.7247524983 -1.6004753497 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/CONF37/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 CONF37 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 1668.4236232621 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 -0.0392295576 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.405937 0.000000 4.450817 6.677889 0.000000 4.545138 6.528691 2.977666 0.000000 5.943263 6.157984 4.713197 2.224655 0.000000 3.113224 6.073386 1.427645 2.496121 4.388777 0.000000 3.560309 6.732418 2.450527 1.456576 3.620623 1.545064 0.000000 2.755367 4.561239 2.388332 2.949188 4.182497 1.513754 2.520757 0.000000 1.768041 4.008313 3.678192 3.846568 4.884541 2.549458 3.295214 1.397728 0.000000 4.033391 4.018299 2.751391 3.260304 3.846124 2.530096 3.395698 1.398891 2.386005 0.000000 5.797909 7.217362 3.139269 1.380786 2.259482 3.276255 2.532315 3.805031 4.929821 3.720606 0.000000 4.702907 5.839215 4.035989 1.361779 1.321281 3.389328 2.511698 3.256902 3.840994 3.337037 2.202448 0.000000 5.210035 8.047429 1.444128 3.910324 5.834891 2.416366 3.154201 3.676711 4.818894 4.179741 3.924175 5.150791 0.000000 2.700261 2.720377 4.808625 4.784737 5.281748 3.838968 4.521280 2.445963 1.391814 2.784689 5.795004 4.435130 6.047849 0.000000 4.540169 2.730757 4.126551 4.312555 4.314373 3.820575 4.590311 2.439183 2.772953 1.390357 4.784077 3.991199 5.540186 2.425297 0.000000 3.993826 1.763256 4.961633 4.956061 5.006615 4.310318 5.032322 2.797991 2.384756 2.391234 5.709045 4.479848 6.325426 1.388795 1.389545 0.000000 6.511579 7.001197 4.242915 2.193034 1.384031 4.315802 3.607871 4.444313 5.448962 4.037677 1.369487 2.147667 5.185978 6.038128 4.773202 5.721843 0.000000 5.153663 8.315712 2.438154 5.114505 7.079128 3.057618 4.108839 4.132363 5.011273 4.796474 5.332074 6.270423 1.500480 6.218834 6.042063 6.639935 6.566973 0.000000 5.226898 9.106393 3.504061 5.787843 7.897922 3.733836 4.570327 4.889650 5.522276 5.790254 6.166909 6.957649 2.500067 6.791708 7.013004 7.428948 7.464897 1.331633 0.000000 2.705506 6.549996 2.070696 3.402850 5.387661 1.093883 2.137990 2.144872 2.721435 3.365237 4.251437 4.290177 2.518111 4.090597 4.547410 4.813555 5.354358 2.651431 2.998573 0.000000 4.290518 7.801321 2.682399 2.081151 4.280717 2.168892 1.089826 3.459324 4.266677 4.310639 2.753922 3.311756 2.869632 5.551424 5.580692 6.084662 4.006133 3.892409 4.199753 2.478334 0.000000 2.959971 6.638420 3.380028 2.075347 3.932010 2.169255 1.089944 2.793516 3.088252 3.858510 3.369406 2.655139 4.056150 4.272954 4.862120 5.012060 4.244246 4.786451 5.037867 2.429771 1.762919 0.000000 4.895348 4.868143 2.397605 3.162660 3.712799 2.714700 3.498645 2.142030 3.368462 1.081796 3.210386 3.453642 3.780781 3.866413 2.137569 3.370487 3.545544 4.605010 5.738947 3.667965 4.243583 4.212162 0.000000 6.235327 7.972808 2.901347 2.151658 3.319463 3.400814 2.826533 4.231780 5.466356 4.207895 1.077038 3.226284 3.332108 6.451654 5.402640 6.399734 2.242703 4.818356 5.663142 4.268274 2.690161 3.811786 3.544992 0.000000 4.126427 5.403866 4.557425 2.137343 2.143008 3.616675 2.803905 3.251612 3.422332 3.544491 3.231534 1.079007 5.696345 3.886917 3.988747 4.130453 3.200916 6.642422 7.213495 4.353247 3.712467 2.528492 3.959757 4.206121 0.000000 5.282996 8.612392 2.098865 3.696528 5.772887 2.632215 2.838385 4.093733 5.142876 4.762631 3.767923 5.025999 1.094955 6.455857 6.148568 6.858500 5.121148 2.150852 2.635805 2.650854 2.205725 3.684701 4.420089 3.125073 5.566925 0.000000 6.218555 8.544906 2.015487 4.386402 6.085522 3.288051 3.931376 4.394809 5.648692 4.599257 4.049471 5.617410 1.092551 6.786377 5.923453 6.877999 5.229233 2.144475 3.224346 3.561730 3.611762 4.928144 3.965768 3.274823 6.304275 1.771130 0.000000 2.820205 2.866633 5.771809 5.640673 6.096812 4.703716 5.296186 3.422243 2.155182 3.866047 6.738860 5.211378 6.937704 1.081370 3.407463 2.156931 6.961764 6.991822 7.425152 4.792974 6.301293 4.869490 4.947773 7.420807 4.502254 7.292618 7.737177 0.000000 5.622083 2.876559 4.750465 4.919515 4.545794 4.681989 5.403015 3.417276 3.855000 2.152845 5.143064 4.527373 6.147300 3.405199 1.082077 2.153837 4.918325 6.719917 7.789848 5.480287 6.350368 5.768398 2.468029 5.748214 4.653690 6.811837 6.364694 4.301743 0.000000 7.555917 7.610308 4.984304 3.247759 2.156787 5.255752 4.629349 5.365368 6.414962 4.779908 2.203580 3.174753 5.847585 6.922831 5.408383 6.456208 1.078757 7.268123 8.232879 6.306918 4.934883 5.310079 4.146019 2.761400 4.191458 5.824693 5.709055 7.864550 5.357381 0.000000 5.461382 8.037270 2.769139 5.678247 7.465684 3.512339 4.792124 4.254310 5.113582 4.716940 5.844338 6.729090 2.202425 6.165619 5.833857 6.456762 6.970704 1.087941 2.103716 3.197933 4.751529 5.475619 4.519593 5.378235 7.090594 3.098046 2.546291 6.947762 6.428967 7.616881 0.000000 5.604483 9.500912 4.400101 6.765544 8.851206 4.567202 5.510680 5.550368 6.020111 6.461479 7.197176 7.878315 3.492896 7.209405 7.586606 7.897179 8.471507 2.114016 1.085213 3.730498 5.209638 5.880955 6.489314 6.720293 8.058212 3.718783 4.136930 7.749386 8.372571 9.246724 2.453262 0.000000 5.275564 9.556387 3.803952 5.599889 7.793937 3.851454 4.324937 5.172583 5.769334 6.179801 6.024743 6.811136 2.750336 7.113613 7.453463 7.838544 7.367455 2.111361 1.086696 3.104749 3.757562 4.709344 6.136452 5.510305 7.056321 2.426945 3.529781 7.715537 8.272580 8.163882 3.078051 1.851943 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3648294 0.2344849 0.1797961 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= 1.04D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 6.91D-07 NBFU= 880 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 987 987 987 987 987 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30156774126 -1647.35722479229 -0.055657051029 -1647.35716478466 0.000060007638 -1647.35757179454 -0.000407009883 -1647.35760152320 -0.000029728659 -1647.35760448417 -0.000002960971 -1647.35760478308 -0.000000298911 -1647.35760480002 -0.000000016942 -1647.35760480319 -0.000000003173 -1647.35760480346 -0.000000000265 -1647.35760480347 -0.000000000011 -1647.35760480334 0.000000000130 -1647.35760480 12 1.641709204858e+03 -7.214631193088e+03 2.257171757312e+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. PT25178.100S Wed Nov 24 08:53:35 2021 GINC-BELVIS20 PAULAPLA 24-Nov-2021 0 Single Point imazalil CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3576048 RMSD=3.975e-09 Dipole=-0.7116465,2.7817907,-1.0225507 Quadrupole=-0.3366335,-4.876259,5.2128926,-10.3394087,2.8258828,4.0314811 PG=C01 [X(C14H14Cl2N2O1)] 0 0.9623919405 0.3567324512 -2.7860591749 0 3.7399667045 -2.7717199477 0.6376843198 0 -0.9668419495 1.9585975203 0.8911484723 0 -2.381914459 -0.5553967439 0.1536541427 0 -2.3884863164 -2.5253100259 1.1873303887 0 -0.7161293964 1.2426691985 -0.3182978406 0 -1.9789063827 0.4838706903 -0.7839606946 0 0.4343532452 0.2875194461 -0.0826480221 0 1.2271394361 -0.1956029264 -1.1275044939 0 0.6884987539 -0.2177699176 1.1968002295 0 -3.0256238343 -0.3644233695 1.3601934604 0 -2.003973007 -1.862971819 0.1106500408 0 -1.6117585761 3.2378580306 0.7092704828 0 2.2442383212 -1.1243735865 -0.9274027384 0 1.6930681175 -1.1491803057 1.434304815 0 2.4604250912 -1.590024215 0.3630174716 0 -3.0288697698 -1.5867980267 1.9776761911 0 -0.6675697837 4.2632317019 0.1537930428 0 -0.8675890433 4.9121559351 -0.9916918093 0 -0.4534601191 1.9448725497 -1.1148506436 0 -2.8034445442 1.1861872712 -0.9048296718 0 -1.7899573354 0.0180032357 -1.7510407135 0 0.0778492037 0.1211622363 2.0229448068 0 -3.4148971666 0.5976905836 1.6479656936 0 -1.4641626285 -2.2718407879 -0.7294019278 0 -2.4992127133 3.1384463055 0.0756548146 0 -1.9401235254 3.5209406016 1.7121200824 0 2.8459395771 -1.4720877484 -1.7559023914 0 1.8679920346 -1.5276383696 2.4328351121 0 -3.4564348843 -1.8458144482 2.9336125742 0 0.2236034399 4.4546750067 0.7477428712 0 -0.1665033419 5.6565520035 -1.3550653804 0 -1.7480267253 4.7247524983 -1.6004753497