Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF50 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-2886190/Gau-5002.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886190/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF50/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 CONF50 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 1.7283 1.4051 1.4206 1.4428 1.3688 1.3499 1.3084 1.368 1.5312 1.5095 1.0971 1.0894 1.0902 1.392 1.3913 1.3858 1.3847 1.0808 1.363 1.0777 1.0788 1.4947 1.0966 1.0916 1.3839 1.081 1.3844 1.0808 1.0785 1.327 1.0858 1.0821 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 115.3233 125.9971 126.1233 106.8434 105.0848 108.9415 110.6015 110.4394 109.8972 108.4828 108.4486 110.8441 109.0355 108.6198 110.8592 110.157 107.2259 121.841 120.9185 117.2179 120.1811 117.4319 122.3857 121.8303 119.6815 118.4875 105.514 122.4751 132.0 112.1498 122.0282 125.809 112.369 111.3979 105.2198 110.1428 110.2998 107.18 118.4287 120.5865 120.9847 119.0315 120.1041 120.8643 119.1208 119.7747 121.1045 110.3786 121.952 127.6673 123.2726 116.6188 120.1065 121.795 121.5771 116.627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -111.6419 127.4672 7.4089 -66.1034 58.0364 173.8461 75.2696 -47.0345 -163.5742 -91.5328 146.1631 29.6234 -170.4211 10.6478 -1.5305 179.5384 170.6881 -10.5544 1.8156 -179.4269 -1.2819 -179.9831 0.2573 179.7646 61.5155 -177.2492 -58.7296 -177.163 -55.9277 62.5919 -58.7496 62.4857 -178.9947 -158.6707 23.1119 81.008 -97.2094 -37.4265 144.3562 1.6796 -178.7275 179.9598 -0.4472 178.5829 -1.7122 0.2858 179.9907 179.9229 0.0309 0.3194 -179.5726 -0.0057 179.8697 -179.714 0.1614 0.8093 -178.6626 179.5957 0.1239 122.7321 -57.7833 -2.1007 177.384 -120.2085 59.2762 -179.996 -0.0183 -0.1044 179.8733 179.8439 -0.1337 -0.0305 179.992 178.7201 -0.9182 -0.7474 179.6143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1652.0863661837 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= 2.62D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 8.80D-07 NBFU= 515 Berny optimization. local minimum Step number 10 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00428 0.00731 0.01082 0.01142 0.01535 0.01590 0.01748 0.01854 0.02200 0.02252 0.02274 0.02288 0.02290 0.02296 0.02302 0.02312 0.02344 0.02451 0.02548 0.02988 0.03071 0.03175 0.03991 0.04638 0.05116 0.05344 0.06023 0.06659 0.07048 0.08422 0.09419 0.11640 0.12739 0.14181 0.15260 0.15907 0.15976 0.15999 0.16001 0.16002 0.16004 0.16022 0.16103 0.18772 0.19466 0.20722 0.21917 0.22127 0.22389 0.23062 0.23535 0.24119 0.24268 0.24986 0.25089 0.25453 0.25528 0.27525 0.30775 0.32069 0.32423 0.32566 0.33835 0.34273 0.34355 0.34703 0.34800 0.34980 0.35354 0.35553 0.35775 0.35897 0.35985 0.36013 0.36163 0.36290 0.36316 0.38561 0.41176 0.43404 0.44130 0.45329 0.45857 0.47356 0.47905 0.48180 0.48654 0.50658 0.51660 0.57925 0.60605 0.64898 -4.85402299e-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 3.34183 3.33193 2.69825 2.73322 2.75386 2.60996 2.57063 2.49817 2.61541 2.90654 2.86360 2.06401 2.06030 2.06060 2.64255 2.64173 2.62981 2.62853 2.04469 2.58717 2.03679 2.03839 2.83414 2.06993 2.06418 2.62475 2.04338 2.62648 2.04487 2.03863 2.51663 2.05573 2.05073 2.05352 1.99611 2.19591 2.20294 1.86554 1.83357 1.89459 1.93756 1.90992 1.92752 1.89196 1.90169 1.93459 1.90015 1.89468 1.92806 1.90940 1.89624 2.13003 2.10746 2.04524 2.10168 2.04320 2.13830 2.12789 2.07394 2.08133 1.84547 2.12347 2.31422 1.95483 2.12655 2.20171 1.95146 1.92095 1.82254 1.93794 1.93396 1.89299 2.06076 2.10755 2.11487 2.07140 2.10465 2.10713 2.07389 2.08658 2.12272 1.92491 2.12549 2.23276 2.15782 2.02168 2.10358 2.12462 2.11618 2.04236 -1.96218 2.19925 0.09958 -1.23179 0.93068 2.95930 1.31965 -0.80456 -2.86597 -1.58720 2.57177 0.51036 -2.96953 0.17901 -0.02532 3.12322 2.97337 -0.18226 0.03018 -3.12545 -0.02156 3.13480 0.00467 3.13793 1.10541 -3.07002 -0.98337 -3.04987 -0.94211 1.14454 -0.96770 1.14006 -3.05648 -2.72735 0.44757 1.45347 -1.65480 -0.62280 2.55212 0.02261 -3.12226 3.13200 -0.01287 3.11886 -0.03125 0.00903 -3.14108 -3.13608 0.00763 0.00869 -3.13079 -0.00128 3.13890 -3.13432 0.00586 0.01308 -3.11952 -3.13654 0.01404 2.08980 -1.03597 -0.06309 3.09432 -2.16800 0.98942 3.14101 -0.00031 -0.00271 3.13916 3.13860 -0.00327 -0.00158 3.13973 3.13728 0.00385 -0.02084 3.12891 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00003 -0.00007 0.00004 -0.00001 0.00005 0.00005 0.00003 0.00005 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00005 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00004 -0.00000 0.00003 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00015 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00001 -0.00000 -0.00004 0.00004 0.00005 -0.00000 0.00002 -0.00004 -0.00010 0.00008 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00029 -0.00026 -0.00031 0.00030 0.00028 0.00038 0.00001 0.00010 -0.00004 0.00006 0.00015 0.00001 0.00001 0.00009 -0.00004 0.00004 -0.00002 0.00001 0.00002 0.00006 0.00001 -0.00003 -0.00003 0.00000 0.00011 0.00001 0.00017 0.00013 0.00002 0.00018 0.00013 0.00003 0.00019 0.00004 0.00009 0.00006 0.00011 0.00007 0.00012 0.00013 0.00009 0.00009 0.00005 -0.00009 -0.00007 -0.00004 -0.00003 -0.00005 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00004 -0.00008 -0.00022 -0.00025 -0.00021 -0.00025 -0.00022 -0.00025 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00005 -0.00004 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00008 0.00005 0.00004 0.00003 -0.00005 0.00001 -0.00006 0.00003 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00030 -0.00031 -0.00038 0.00009 0.00011 0.00008 -0.00002 -0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00008 0.00007 0.00006 0.00005 -0.00010 -0.00005 -0.00008 -0.00003 0.00006 0.00001 -0.00002 -0.00003 -0.00010 -0.00010 -0.00007 -0.00007 -0.00008 -0.00004 -0.00008 -0.00008 -0.00005 -0.00044 -0.00040 -0.00039 -0.00035 -0.00034 -0.00031 -0.00012 0.00001 -0.00016 -0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00013 0.00009 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 0.00007 0.00011 0.00008 0.00011 0.00008 -0.00001 0.00002 0.00003 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00010 0.00006 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00005 0.00000 -0.00000 0.00006 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00004 -0.00000 -0.00001 -0.00009 0.00009 0.00003 -0.00002 -0.00006 0.00004 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 0.00017 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00009 -0.00005 0.00002 -0.00002 -0.00010 0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00059 -0.00057 -0.00069 0.00039 0.00039 0.00046 -0.00001 0.00009 -0.00010 0.00006 0.00017 -0.00002 0.00009 0.00015 0.00002 0.00009 -0.00012 -0.00003 -0.00006 0.00002 0.00007 -0.00002 -0.00005 -0.00002 0.00001 -0.00009 0.00010 0.00005 -0.00005 0.00014 0.00005 -0.00005 0.00014 -0.00039 -0.00031 -0.00032 -0.00024 -0.00027 -0.00019 0.00001 0.00010 -0.00007 0.00003 -0.00008 -0.00012 -0.00001 -0.00005 0.00007 0.00004 -0.00002 -0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00006 -0.00009 -0.00012 -0.00018 -0.00010 -0.00016 -0.00011 -0.00017 -0.00003 -0.00000 0.00000 0.00003 0.00005 0.00002 0.00006 0.00003 -0.00005 -0.00006 0.00002 0.00001 3.34186 3.33195 2.69823 2.73311 2.75392 2.60994 2.57063 2.49818 2.61542 2.90656 2.86360 2.06398 2.06028 2.06058 2.64255 2.64170 2.62978 2.62852 2.04469 2.58712 2.03679 2.03838 2.83421 2.06993 2.06418 2.62475 2.04338 2.62646 2.04487 2.03863 2.51662 2.05572 2.05073 2.05352 1.99609 2.19593 2.20290 1.86554 1.83356 1.89450 1.93765 1.90995 1.92750 1.89191 1.90173 1.93448 1.90013 1.89467 1.92804 1.90939 1.89641 2.13000 2.10747 2.04526 2.10168 2.04321 2.13829 2.12788 2.07390 2.08137 1.84548 2.12344 2.31424 1.95483 2.12653 2.20173 1.95155 1.92090 1.82255 1.93792 1.93386 1.89306 2.06074 2.10758 2.11486 2.07138 2.10469 2.10711 2.07387 2.08657 2.12275 1.92491 2.12548 2.23276 2.15780 2.02168 2.10360 2.12461 2.11617 2.04238 -1.96277 2.19868 0.09888 -1.23140 0.93107 2.95976 1.31964 -0.80447 -2.86607 -1.58714 2.57194 0.51034 -2.96944 0.17916 -0.02530 3.12331 2.97325 -0.18230 0.03012 -3.12542 -0.02149 3.13479 0.00462 3.13790 1.10542 -3.07011 -0.98327 -3.04982 -0.94216 1.14468 -0.96765 1.14001 -3.05634 -2.72774 0.44726 1.45314 -1.65504 -0.62307 2.55193 0.02261 -3.12216 3.13193 -0.01284 3.11878 -0.03137 0.00902 -3.14113 -3.13601 0.00767 0.00866 -3.13084 -0.00129 3.13888 -3.13429 0.00588 0.01310 -3.11954 -3.13660 0.01395 2.08969 -1.03615 -0.06319 3.09416 -2.16810 0.98924 3.14098 -0.00031 -0.00271 3.13919 3.13865 -0.00325 -0.00152 3.13976 3.13723 0.00379 -0.02082 3.12892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001623 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.384073e-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 1.7684 1.7632 1.4279 1.4464 1.4573 1.3811 1.3603 1.322 1.384 1.5381 1.5153 1.0922 1.0903 1.0904 1.3984 1.3979 1.3916 1.391 1.082 1.3691 1.0778 1.0787 1.4998 1.0954 1.0923 1.389 1.0813 1.3899 1.0821 1.0788 1.3317 1.0878 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 33 114.3687 125.8161 126.219 106.8874 105.0559 108.552 111.0142 109.4304 110.4385 108.4014 108.9587 110.8438 108.8706 108.5574 110.4697 109.4004 108.6465 122.0416 120.7486 117.1838 120.4176 117.0666 122.5156 121.9188 118.8281 119.2513 105.7374 121.6658 132.5953 112.0036 121.8424 126.1486 111.8106 110.0622 104.4236 111.0358 110.8079 108.4602 118.073 120.7537 121.1731 118.6826 120.5875 120.7298 118.8249 119.5525 121.6226 110.2889 121.7816 127.9275 123.634 115.8335 120.5262 121.7318 121.2481 117.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -112.4244 126.0076 5.7054 -70.5764 53.324 169.5556 75.6103 -46.0981 -164.2082 -90.94 147.3516 29.2415 -170.1415 10.2565 -1.4506 178.9473 170.3613 -10.4429 1.7293 -179.075 -1.235 179.6111 0.2676 179.7899 63.3352 -175.899 -56.3427 -174.7448 -53.979 65.5773 -55.4453 65.3205 -175.1232 -156.2657 25.6439 83.2774 -94.813 -35.684 146.2256 1.2952 -178.8925 179.4503 -0.7374 178.6975 -1.7905 0.5172 -179.9709 -179.684 0.4373 0.4977 -179.3809 -0.0732 179.8459 -179.5832 0.336 0.7497 -178.7356 -179.7104 0.8043 119.7369 -59.3567 -3.6148 177.2917 -124.2171 56.6894 179.9663 -0.0175 -0.1555 179.8606 179.8287 -0.1875 -0.0903 179.8935 179.7529 0.2205 -1.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0383236013 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 5.349909 0.000000 4.406173 6.656812 0.000000 4.422013 8.107697 2.851017 0.000000 6.471612 10.170057 4.100777 2.205867 0.000000 3.068654 6.028025 1.405055 2.449160 4.303811 0.000000 3.486432 6.686507 2.390683 1.442812 3.587547 1.531175 0.000000 2.716055 4.518814 2.396908 3.768352 5.747453 1.509457 2.489206 0.000000 1.735148 3.970682 3.677424 4.532100 6.641527 2.536362 3.253303 1.392003 0.000000 3.988277 3.980480 2.767373 4.657975 6.468190 2.524383 3.386238 1.391343 2.375953 0.000000 4.494641 8.902690 3.719836 1.368780 2.242289 3.203774 2.505340 4.555791 5.069846 5.647482 0.000000 5.716616 8.995388 3.162998 1.349861 1.308408 3.326774 2.490009 4.671263 5.643634 5.295297 2.183215 0.000000 5.022381 7.721969 1.420617 3.334899 3.988029 2.387437 3.378877 3.510509 4.610929 3.987192 3.782017 3.464028 0.000000 2.673322 2.688893 4.808364 5.836436 7.965251 3.821334 4.485253 2.434029 1.385784 2.771445 6.428218 6.908988 5.790372 0.000000 4.493680 2.698190 4.139043 5.931633 7.815529 3.808001 4.578486 2.425982 2.758996 1.384693 6.895710 6.619053 5.296618 2.410654 0.000000 3.960985 1.728328 4.973342 6.418348 8.465925 4.299714 5.014964 2.790494 2.379378 2.386349 7.215362 7.312864 6.059211 1.383871 1.384436 0.000000 5.826152 10.116634 4.365155 2.174707 1.368023 4.227430 3.574103 5.678307 6.336434 6.643812 1.363001 2.124870 4.142403 7.703492 7.958466 8.408936 0.000000 4.850642 7.465458 2.422469 4.457908 5.275922 2.968423 4.298220 3.690168 4.513776 4.210777 4.664054 4.834853 1.494669 5.569899 5.321460 5.900253 5.160464 0.000000 4.853439 8.126908 3.488415 4.886719 5.605282 3.672436 4.891602 4.434650 4.952050 5.202561 4.717553 5.393871 2.484211 6.036222 6.244695 6.595827 5.189859 1.327007 0.000000 2.659110 6.470985 2.062626 2.677409 4.399128 1.097098 2.147839 2.128426 2.690752 3.337612 2.936855 3.687943 2.414031 4.047526 4.505778 4.772408 4.009513 2.620341 2.942149 0.000000 2.900755 6.493686 3.338650 2.072151 4.255238 2.172373 1.089403 2.711166 2.994681 3.769275 2.739702 3.292890 4.280347 4.163540 4.753776 4.901552 3.985486 4.993744 5.410554 2.505808 0.000000 4.252735 6.564986 2.642908 2.067511 3.909566 2.164114 1.090171 2.753853 3.666220 3.225792 3.350288 2.643594 3.848634 4.699950 4.353825 4.967692 4.219504 4.900335 5.685292 3.056600 1.754617 0.000000 4.857242 4.822489 2.425775 4.606992 6.149876 2.725648 3.520087 2.143146 3.362804 1.080757 5.710842 4.971986 3.647858 3.852060 2.124379 3.358957 6.530224 4.100412 5.264403 3.658746 4.158454 3.181767 0.000000 3.834618 8.668837 4.166395 2.149178 3.300905 3.351124 2.813816 4.519989 4.740946 5.767944 1.077666 3.211472 4.237367 6.074283 6.913543 7.028983 2.232679 4.822142 4.665928 2.829171 2.688352 3.803842 6.021105 0.000000 6.220532 8.852716 3.162706 2.128532 2.127813 3.575588 2.790373 4.742834 5.857239 5.087678 3.213269 1.078837 3.678004 7.017244 6.374829 7.221899 3.176709 5.134828 5.907779 4.191875 3.695686 2.520028 4.594177 4.194136 0.000000 5.091975 8.457245 2.087471 2.820794 3.158821 2.673420 3.293885 4.049166 5.019071 4.756287 2.966117 2.914901 1.096634 6.311630 6.098664 6.754228 3.157063 2.136710 2.601858 2.460190 4.135883 3.923047 4.498732 3.489525 3.405236 0.000000 6.063587 8.299451 2.005998 3.977400 4.204264 3.272663 4.121202 4.289341 5.501437 4.478242 4.526636 3.748418 1.091623 6.598950 5.757898 6.689223 4.638205 2.134900 3.192108 3.474534 5.117503 4.375743 3.894742 5.131166 3.735423 1.761090 0.000000 2.802278 2.841931 5.768519 6.556964 8.715297 4.683760 5.255231 3.409598 2.147876 3.852394 7.006010 7.714894 6.671528 1.080973 3.393089 2.150310 8.327362 6.348877 6.646158 4.747321 4.762544 5.548633 4.933025 6.511029 7.903818 7.116241 7.537576 0.000000 5.574498 2.855144 4.757590 6.708258 8.471963 4.665641 5.397098 3.400162 3.839795 2.141697 7.758017 7.249550 5.898492 3.392064 1.080823 2.149441 8.745001 5.959917 6.982796 5.433952 5.661437 5.021361 2.442336 7.861814 6.868326 6.779705 6.192546 4.289806 0.000000 6.500618 11.042373 5.296983 3.228431 2.143862 5.162410 4.594061 6.611526 7.185046 7.630015 2.194852 3.152849 4.881711 8.560710 8.939766 9.337946 1.078470 5.755798 5.577845 4.796041 4.912915 5.284886 7.537539 2.743637 4.167413 3.818281 5.347590 9.122303 9.749344 0.000000 5.168401 6.948928 2.769090 5.232615 6.170316 3.391167 4.843429 3.708640 4.533674 3.923392 5.598861 5.598356 2.206173 5.375636 4.862260 5.501505 6.156120 1.085772 2.094114 3.243320 5.530260 5.301992 3.788114 5.742574 5.741416 3.092379 2.558117 6.186849 5.380516 6.803738 0.000000 5.184154 8.218639 4.388848 5.888779 6.670577 4.486511 5.786003 4.997434 5.321706 5.716697 5.672648 6.460560 3.476895 6.248803 6.592215 6.816754 6.189264 2.108364 1.082143 3.720392 6.210324 6.586486 5.872380 5.494427 6.967492 3.682346 4.106253 6.753432 7.313711 6.511538 2.441910 0.000000 4.915837 8.794279 3.786456 4.513123 5.023370 3.837427 4.787633 4.841058 5.309406 5.775078 4.075322 5.018504 2.734272 6.510784 6.899449 7.205655 4.432883 2.107818 1.084110 2.979624 5.251396 5.679422 5.845623 3.992382 5.692899 2.389271 3.490379 7.069928 7.700172 4.681256 3.069306 1.843341 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5749929 0.1635475 0.1590991 0 0 0 0 0 0 0 0 0 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 5.408447 0.000000 4.455254 6.722359 0.000000 4.466098 8.181312 2.887409 0.000000 6.494694 10.272311 4.147629 2.223871 0.000000 3.107153 6.075635 1.427854 2.466661 4.333726 0.000000 3.568818 6.750317 2.408717 1.457278 3.620250 1.538075 0.000000 2.754421 4.560518 2.426284 3.795878 5.793751 1.515350 2.507936 0.000000 1.768422 4.007795 3.707168 4.568006 6.682518 2.549543 3.300089 1.398375 0.000000 4.032802 4.019066 2.802125 4.686572 6.534154 2.533115 3.386511 1.397946 2.386596 0.000000 4.487827 8.949148 3.781044 1.381130 2.259185 3.229866 2.527207 4.573762 5.076842 5.676352 0.000000 5.767520 9.102113 3.190183 1.360319 1.321973 3.347996 2.513320 4.716507 5.696150 5.350217 2.202164 0.000000 5.031386 7.782728 1.446355 3.378389 4.027204 2.415560 3.412892 3.538770 4.621551 4.041116 3.852206 3.488304 0.000000 2.702520 2.720203 4.844210 5.880106 8.019897 3.840033 4.534541 2.446263 1.391638 2.785991 6.438949 6.975963 5.808178 0.000000 4.540757 2.730921 4.176470 5.969643 7.891136 3.823807 4.593113 2.438274 2.772955 1.390958 6.925388 6.687567 5.347650 2.425971 0.000000 3.995472 1.763182 5.005693 6.456481 8.529802 4.312462 5.043842 2.797348 2.384349 2.392126 7.230633 7.380330 6.088146 1.388959 1.389872 0.000000 5.811967 10.181749 4.428512 2.192621 1.384015 4.257158 3.603965 5.707676 6.349345 6.693557 1.369069 2.147940 4.207178 7.723630 8.010318 8.441010 0.000000 4.889159 7.476978 2.439901 4.549034 5.354439 3.024592 4.369262 3.712720 4.523055 4.230440 4.802695 4.891652 1.499764 5.567349 5.327000 5.890989 5.284597 0.000000 4.775027 8.008784 3.494145 4.994033 5.736016 3.681177 4.949951 4.370271 4.847032 5.143065 4.884213 5.487309 2.497076 5.905002 6.153475 6.467045 5.363151 1.331744 0.000000 2.684716 6.524927 2.066234 2.663536 4.377389 1.092226 2.149244 2.136512 2.702960 3.354922 2.933371 3.664087 2.408008 4.067796 4.530670 4.791368 3.994391 2.696531 2.967688 0.000000 3.001584 6.533121 3.356800 2.083286 4.286287 2.174217 1.090263 2.710891 3.034760 3.742425 2.751508 3.317633 4.315907 4.200431 4.739423 4.907499 4.007484 5.077806 5.474985 2.521846 0.000000 4.370810 6.663901 2.625071 2.079454 3.941947 2.160763 1.090425 2.787223 3.746374 3.227166 3.372873 2.663702 3.852551 4.789908 4.382369 5.028971 4.251366 4.924391 5.704930 3.048995 1.771416 0.000000 4.893789 4.869972 2.446518 4.615261 6.208266 2.717855 3.487271 2.140950 3.368991 1.082003 5.733501 5.007990 3.710081 3.867979 2.139235 3.372138 6.578983 4.121545 5.230674 3.661262 4.101558 3.126335 0.000000 3.792510 8.669316 4.217667 2.152244 3.320122 3.361411 2.818331 4.507562 4.712528 5.763379 1.077822 3.226317 4.305825 6.044106 6.904438 7.002412 2.243543 4.975937 4.843257 2.831928 2.681265 3.811304 6.014003 0.000000 6.291015 8.983184 3.163155 2.135948 2.143232 3.588658 2.808859 4.794683 5.925061 5.148752 3.231046 1.078668 3.673510 7.105304 6.456686 7.309464 3.200805 5.145927 5.955283 4.160529 3.720462 2.537804 4.629537 4.205785 0.000000 5.004729 8.454124 2.092534 2.842600 3.220220 2.639283 3.289509 4.011665 4.951223 4.760012 3.009457 2.951438 1.095359 6.253116 6.097848 6.718291 3.222866 2.151385 2.632855 2.362810 4.123893 3.908885 4.525075 3.514845 3.424265 0.000000 6.083679 8.408952 2.017960 3.968949 4.180160 3.292722 4.119891 4.338098 5.535632 4.567204 4.548663 3.708652 1.092318 6.650803 5.853414 6.761129 4.650811 2.146243 3.230821 3.462222 5.121054 4.341195 3.996533 5.160906 3.665279 1.775019 0.000000 2.824019 2.866518 5.803055 6.603813 8.765374 4.704204 5.314804 3.422715 2.155187 3.867282 7.012038 7.783270 6.679772 1.081309 3.408089 2.157145 8.338430 6.340580 6.499623 4.768454 4.818091 5.654580 4.949269 6.475986 7.996230 7.042939 7.578580 0.000000 5.622779 2.876503 4.801756 6.749997 8.561779 4.686128 5.407657 3.416508 3.855052 2.153487 7.796298 7.326330 5.966205 3.405719 1.082098 2.154001 8.811065 5.970435 6.903250 5.464210 5.638788 5.038214 2.470337 7.859557 6.958224 6.804379 6.312536 4.302168 0.000000 6.464331 11.094415 5.364801 3.247412 2.156858 5.193074 4.624549 6.636261 7.185709 7.678684 2.203133 3.175181 4.952080 8.565934 8.987329 9.359424 1.078794 5.893857 5.778065 4.784469 4.935361 5.317351 7.590608 2.762274 4.191528 3.892034 5.370181 9.114045 9.813518 0.000000 5.302081 7.026100 2.779856 5.318249 6.221677 3.479903 4.923833 3.790624 4.625983 3.981337 5.737835 5.630441 2.203312 5.457779 4.912924 5.560299 6.267219 1.087845 2.104439 3.374761 5.636563 5.322310 3.821535 5.910804 5.718656 3.099407 2.545866 6.271274 5.420867 6.930008 0.000000 5.123363 8.055739 4.391715 6.007957 6.810816 4.504896 5.853936 4.929939 5.213745 5.636990 5.860270 6.559543 3.490919 6.097524 6.468895 6.656309 6.381118 2.114568 1.085200 3.779084 6.291129 6.608497 5.817499 5.703910 7.014032 3.716036 4.145234 6.586526 7.194032 6.737942 2.455167 0.000000 4.726539 8.625649 3.785635 4.610130 5.179682 3.800678 4.818975 4.726169 5.130770 5.686489 4.228910 5.127259 2.744830 6.310211 6.776052 7.026402 4.619185 2.110886 1.086678 2.919782 5.275659 5.689088 5.798304 4.138389 5.763474 2.420665 3.535928 6.842727 7.598622 4.901419 3.078134 1.852015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627143 0.1618071 0.1571746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1636.1152637219 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 -0.0378012978 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 1639.0497469312 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 -0.0381376147 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 1638.6131809031 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 -0.0380016855 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 1638.8302390475 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 -0.0380261580 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 1639.1824648106 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 -0.0380711844 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 1639.2085730214 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 -0.0380609697 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 1639.2930277816 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 -0.0380630095 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 1639.3295727676 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 -0.0380638080 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 1639.3533663018 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 -0.0380644696 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= 2.86D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.24D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84370914796 -1647.03472262996 -0.191013481998 -1647.27198183073 -0.237259200769 -1647.28471687755 -0.012735046818 -1647.29365314087 -0.008936263325 -1647.29394308449 -0.000289943621 -1647.29396508091 -0.000021996420 -1647.29396647379 -0.000001392879 -1647.29396675874 -0.000000284944 -1647.29396676875 -0.000000010019 -1647.29396677154 -0.000000002783 -1647.29396677187 -0.000000000335 -1647.29396677176 0.000000000110 -1647.29396677184 -0.000000000082 -1647.29396677 14 1.642500816133e+03 -7.181710622567e+03 2.239859631789e+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. -1.35181330e+00 9.77520243e-02 5.26051793e-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 -0.006328852 -0.004381171 -0.013074678 0.015421534 -0.002507133 0.000501681 0.001266169 0.001505020 0.012949828 0.004120154 -0.002589020 0.000028333 -0.014033438 0.004651179 0.006374405 0.004153287 -0.006548378 -0.009308390 0.005073432 -0.006389278 0.001380847 -0.001385988 0.001149434 0.000890834 0.003223620 0.001560421 0.004886351 -0.000926370 0.001626365 0.004347953 -0.000252066 -0.002168879 -0.011124231 0.007119085 -0.000378073 0.015727629 -0.008683815 0.008285550 -0.002850875 0.002772730 -0.002133676 -0.003839935 0.001684165 0.001781898 0.004628177 -0.007892575 0.001150077 -0.000396753 -0.008390981 0.000796961 -0.011538010 0.000883650 0.002591137 0.000933310 -0.000639299 0.000747700 -0.004389423 -0.000924493 -0.000010010 0.002924181 0.000188640 0.000262271 -0.001380820 0.000243492 0.001972237 0.001080065 -0.001734646 0.000322427 -0.000135483 0.001012270 0.000163403 0.000349957 0.000798504 0.000054639 -0.000135696 0.000530958 -0.001942109 -0.000139291 0.000690933 0.000259804 0.001525835 0.000201287 -0.000112657 -0.000412963 0.001119952 0.000034706 0.000623447 -0.000394600 0.000100329 -0.000337857 0.001349435 -0.000152200 0.001353926 0.001315808 0.001308530 -0.001290118 -0.001581982 -0.001011505 -0.000152233 0.015727629 0.004692752 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29716939254 -1647.29717040099 -0.000001008456 -1647.29717040853 -0.000000007538 -1647.29717041548 -0.000000006951 -1647.29717041606 -0.000000000581 -1647.29717041606 0.000000000002 -1647.29717041615 -0.000000000091 -1647.29717042 7 1.641973459543e+03 -7.155843920398e+03 2.227249641417e+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) PT49202.900S Wed Nov 24 05:20:31 2021 -1.36389991e+00 6.89843559e-02 4.39510686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2971704 9.548E-9 1.213E-5 -22.3996748,9.5801968,12.819478,0.5440025,10.450605,0.2330952 C01 [X(C14H14Cl2N2O1)] 1.3593033 0.0013756 -0.4587418 -0.000007656 -0.000007337 -0.000001253 0.000002976 -0.000014344 0.000000496 -0.000048347 0.000001470 -0.000000139 -0.000033389 0.000013929 -0.000002667 0.000021155 0.000008219 -0.000002140 0.000023502 0.000016211 -0.000008754 0.000021730 -0.000015364 0.000019316 -0.000003605 -0.000005291 -0.000008372 0.000012803 0.000001202 0.000016311 0.000003415 -0.000011291 -0.000005185 -0.000023935 0.000023406 0.000024020 -0.000001682 0.000002051 -0.000022379 0.000024977 -0.000016449 0.000017121 -0.000001661 -0.000014145 -0.000016063 0.000009782 -0.000012019 -0.000002799 -0.000032464 -0.000000050 0.000009194 0.000015533 -0.000001621 -0.000007712 0.000015022 0.000009411 -0.000011573 0.000002420 0.000003812 -0.000001259 -0.000006898 -0.000006692 0.000005507 -0.000008835 0.000010633 -0.000002701 -0.000006524 0.000010959 -0.000003631 -0.000001265 -0.000001116 -0.000002179 -0.000002182 0.000002072 0.000000359 -0.000001384 0.000006301 0.000001776 0.000003962 -0.000002922 0.000001626 0.000009173 0.000008838 -0.000003975 -0.000001726 -0.000008941 0.000005576 0.000001234 -0.000010568 -0.000003941 -0.000004922 0.000012203 0.000002060 0.000003371 -0.000004000 -0.000000722 0.000006446 -0.000001979 0.000001711 0.000008976 0.000003411 0.000002372 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF50 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 CONF50 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/CONF50/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7684 1.7632 1.4279 1.4464 1.4573 1.3811 1.3603 1.322 1.384 1.5381 1.5153 1.0922 1.0903 1.0904 1.3984 1.3979 1.3916 1.391 1.082 1.3691 1.0778 1.0787 1.4998 1.0954 1.0923 1.389 1.0813 1.3899 1.0821 1.0788 1.3317 1.0878 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 33 114.3687 125.8161 126.219 106.8874 105.0559 108.552 111.0142 109.4304 110.4385 108.4014 108.9587 110.8438 108.8706 108.5574 110.4697 109.4004 108.6465 122.0416 120.7486 117.1838 120.4176 117.0666 122.5156 121.9188 118.8281 119.2513 105.7374 121.6658 132.5953 112.0036 121.8424 126.1486 111.8106 110.0622 104.4236 111.0358 110.8079 108.4602 118.073 120.7537 121.1731 118.6826 120.5875 120.7298 118.8249 119.5525 121.6226 110.2889 121.7816 127.9275 123.634 115.8335 120.5262 121.7318 121.2481 117.0186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -112.4244 126.0076 5.7054 -70.5764 53.324 169.5556 75.6103 -46.0981 -164.2082 -90.94 147.3516 29.2415 -170.1415 10.2565 -1.4506 178.9473 170.3613 -10.4429 1.7293 -179.075 -1.235 179.6111 0.2676 179.7899 63.3352 -175.899 -56.3427 -174.7448 -53.979 65.5773 -55.4453 65.3205 -175.1232 -156.2657 25.6439 83.2774 -94.813 -35.684 146.2256 1.2952 -178.8925 179.4503 -0.7374 178.6975 -1.7905 0.5172 -179.9709 -179.684 0.4373 0.4977 -179.3809 -0.0732 179.8459 -179.5832 0.336 0.7497 -178.7356 -179.7104 0.8043 119.7369 -59.3567 -3.6148 177.2917 -124.2171 56.6894 179.9663 -0.0175 -0.1555 179.8606 179.8287 -0.1875 -0.0903 179.8935 179.7529 0.2205 -1.1942 179.2733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00240 0.00301 0.00412 0.00540 0.00708 0.00784 0.01063 0.01161 0.01439 0.01713 0.01723 0.01812 0.02030 0.02041 0.02333 0.02484 0.02549 0.02739 0.02941 0.03180 0.03183 0.04104 0.04311 0.05072 0.05230 0.05261 0.05762 0.06231 0.06664 0.07339 0.07471 0.08365 0.09950 0.10014 0.10308 0.10728 0.11009 0.11286 0.11759 0.11955 0.12250 0.12362 0.12453 0.13981 0.14934 0.15347 0.16350 0.16872 0.17754 0.18291 0.19371 0.19969 0.20846 0.21872 0.22631 0.22978 0.23721 0.24520 0.24547 0.25098 0.25345 0.28315 0.29223 0.30870 0.31971 0.32852 0.33427 0.33533 0.34065 0.34513 0.34765 0.34953 0.35137 0.35307 0.35601 0.36287 0.36506 0.36763 0.36944 0.37164 0.37372 0.37571 0.40412 0.41862 0.42103 0.43388 0.44314 0.45887 0.46409 0.48843 0.50648 0.56230 0.62119 Angle between quadratic step and forces= 74.11 degrees. 1 2 3 0.00181598 0.00000161 0.00000000 0.00000066 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.34183 3.33193 2.69825 2.73322 2.75386 2.60996 2.57063 2.49817 2.61541 2.90654 2.86360 2.06401 2.06030 2.06060 2.64255 2.64173 2.62981 2.62853 2.04469 2.58717 2.03679 2.03839 2.83414 2.06993 2.06418 2.62475 2.04338 2.62648 2.04487 2.03863 2.51663 2.05573 2.05073 2.05352 1.99611 2.19591 2.20294 1.86554 1.83357 1.89459 1.93756 1.90992 1.92752 1.89196 1.90169 1.93459 1.90015 1.89468 1.92806 1.90940 1.89624 2.13003 2.10746 2.04524 2.10168 2.04320 2.13830 2.12789 2.07394 2.08133 1.84547 2.12347 2.31422 1.95483 2.12655 2.20171 1.95146 1.92095 1.82254 1.93794 1.93396 1.89299 2.06076 2.10755 2.11487 2.07140 2.10465 2.10713 2.07389 2.08658 2.12272 1.92491 2.12549 2.23276 2.15782 2.02168 2.10358 2.12462 2.11618 2.04236 -1.96218 2.19925 0.09958 -1.23179 0.93068 2.95930 1.31965 -0.80456 -2.86597 -1.58720 2.57177 0.51036 -2.96953 0.17901 -0.02532 3.12322 2.97337 -0.18226 0.03018 -3.12545 -0.02156 3.13480 0.00467 3.13793 1.10541 -3.07002 -0.98337 -3.04987 -0.94211 1.14454 -0.96770 1.14006 -3.05648 -2.72735 0.44757 1.45347 -1.65480 -0.62280 2.55212 0.02261 -3.12226 3.13200 -0.01287 3.11886 -0.03125 0.00903 -3.14108 -3.13608 0.00763 0.00869 -3.13079 -0.00128 3.13890 -3.13432 0.00586 0.01308 -3.11952 -3.13654 0.01404 2.08980 -1.03597 -0.06309 3.09432 -2.16800 0.98942 3.14101 -0.00031 -0.00271 3.13916 3.13860 -0.00327 -0.00158 3.13973 3.13728 0.00385 -0.02084 3.12891 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00055 -0.00035 -0.00039 -0.00029 -0.00033 -0.00004 -0.00003 -0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00007 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00007 0.00004 0.00007 0.00004 -0.00008 -0.00011 0.00028 0.00015 0.00037 0.00024 0.00038 0.00025 0.00003 0.00002 0.00005 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00012 -0.00016 0.00001 -0.00003 3.34187 3.33199 2.69823 2.73302 2.75392 2.60994 2.57058 2.49813 2.61542 2.90651 2.86359 2.06400 2.06027 2.06058 2.64254 2.64171 2.62979 2.62853 2.04469 2.58711 2.03680 2.03839 2.83419 2.06997 2.06419 2.62475 2.04336 2.62643 2.04486 2.03863 2.51662 2.05571 2.05072 2.05351 1.99606 2.19590 2.20290 1.86552 1.83358 1.89423 1.93784 1.90995 1.92770 1.89180 1.90172 1.93433 1.90016 1.89472 1.92813 1.90941 1.89638 2.13003 2.10746 2.04523 2.10165 2.04320 2.13834 2.12789 2.07390 2.08137 1.84549 2.12344 2.31423 1.95484 2.12656 2.20169 1.95163 1.92075 1.82259 1.93800 1.93384 1.89301 2.06070 2.10762 2.11486 2.07137 2.10469 2.10712 2.07385 2.08655 2.12278 1.92488 2.12547 2.23280 2.15782 2.02165 2.10361 2.12462 2.11617 2.04237 -1.96469 2.19657 0.09668 -1.23081 0.93171 2.96031 1.31963 -0.80451 -2.86611 -1.58685 2.57220 0.51060 -2.96928 0.17939 -0.02539 3.12328 2.97309 -0.18255 0.03022 -3.12542 -0.02155 3.13482 0.00463 3.13791 1.10551 -3.07003 -0.98316 -3.04955 -0.94191 1.14497 -0.96734 1.14031 -3.05600 -2.72786 0.44703 1.45311 -1.65519 -0.62309 2.55179 0.02257 -3.12229 3.13200 -0.01286 3.11889 -0.03128 0.00902 -3.14115 -3.13608 0.00761 0.00867 -3.13082 -0.00126 3.13889 -3.13425 0.00590 0.01315 -3.11948 -3.13662 0.01393 2.09008 -1.03582 -0.06272 3.09457 -2.16762 0.98967 3.14103 -0.00029 -0.00267 3.13920 3.13858 -0.00329 -0.00157 3.13975 3.13716 0.00369 -0.02083 3.12888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.010064 0.001816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.002154e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1639.3533663018 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 -0.0380644696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.408447 0.000000 4.455254 6.722359 0.000000 4.466098 8.181312 2.887409 0.000000 6.494694 10.272311 4.147629 2.223871 0.000000 3.107153 6.075635 1.427854 2.466661 4.333726 0.000000 3.568818 6.750317 2.408717 1.457278 3.620250 1.538075 0.000000 2.754421 4.560518 2.426284 3.795878 5.793751 1.515350 2.507936 0.000000 1.768422 4.007795 3.707168 4.568006 6.682518 2.549543 3.300089 1.398375 0.000000 4.032802 4.019066 2.802125 4.686572 6.534154 2.533115 3.386511 1.397946 2.386596 0.000000 4.487827 8.949148 3.781044 1.381130 2.259185 3.229866 2.527207 4.573762 5.076842 5.676352 0.000000 5.767520 9.102113 3.190183 1.360319 1.321973 3.347996 2.513320 4.716507 5.696150 5.350217 2.202164 0.000000 5.031386 7.782728 1.446355 3.378389 4.027204 2.415560 3.412892 3.538770 4.621551 4.041116 3.852206 3.488304 0.000000 2.702520 2.720203 4.844210 5.880106 8.019897 3.840033 4.534541 2.446263 1.391638 2.785991 6.438949 6.975963 5.808178 0.000000 4.540757 2.730921 4.176470 5.969643 7.891136 3.823807 4.593113 2.438274 2.772955 1.390958 6.925388 6.687567 5.347650 2.425971 0.000000 3.995472 1.763182 5.005693 6.456481 8.529802 4.312462 5.043842 2.797348 2.384349 2.392126 7.230633 7.380330 6.088146 1.388959 1.389872 0.000000 5.811967 10.181749 4.428512 2.192621 1.384015 4.257158 3.603965 5.707676 6.349345 6.693557 1.369069 2.147940 4.207178 7.723630 8.010318 8.441010 0.000000 4.889159 7.476978 2.439901 4.549034 5.354439 3.024592 4.369262 3.712720 4.523055 4.230440 4.802695 4.891652 1.499764 5.567349 5.327000 5.890989 5.284597 0.000000 4.775027 8.008784 3.494145 4.994033 5.736016 3.681177 4.949951 4.370271 4.847032 5.143065 4.884213 5.487309 2.497076 5.905002 6.153475 6.467045 5.363151 1.331744 0.000000 2.684716 6.524927 2.066234 2.663536 4.377389 1.092226 2.149244 2.136512 2.702960 3.354922 2.933371 3.664087 2.408008 4.067796 4.530670 4.791368 3.994391 2.696531 2.967688 0.000000 3.001584 6.533121 3.356800 2.083286 4.286287 2.174217 1.090263 2.710891 3.034760 3.742425 2.751508 3.317633 4.315907 4.200431 4.739423 4.907499 4.007484 5.077806 5.474985 2.521846 0.000000 4.370810 6.663901 2.625071 2.079454 3.941947 2.160763 1.090425 2.787223 3.746374 3.227166 3.372873 2.663702 3.852551 4.789908 4.382369 5.028971 4.251366 4.924391 5.704930 3.048995 1.771416 0.000000 4.893789 4.869972 2.446518 4.615261 6.208266 2.717855 3.487271 2.140950 3.368991 1.082003 5.733501 5.007990 3.710081 3.867979 2.139235 3.372138 6.578983 4.121545 5.230674 3.661262 4.101558 3.126335 0.000000 3.792510 8.669316 4.217667 2.152244 3.320122 3.361411 2.818331 4.507562 4.712528 5.763379 1.077822 3.226317 4.305825 6.044106 6.904438 7.002412 2.243543 4.975937 4.843257 2.831928 2.681265 3.811304 6.014003 0.000000 6.291015 8.983184 3.163155 2.135948 2.143232 3.588658 2.808859 4.794683 5.925061 5.148752 3.231046 1.078668 3.673510 7.105304 6.456686 7.309464 3.200805 5.145927 5.955283 4.160529 3.720462 2.537804 4.629537 4.205785 0.000000 5.004729 8.454124 2.092534 2.842600 3.220220 2.639283 3.289509 4.011665 4.951223 4.760012 3.009457 2.951438 1.095359 6.253116 6.097848 6.718291 3.222866 2.151385 2.632855 2.362810 4.123893 3.908885 4.525075 3.514845 3.424265 0.000000 6.083679 8.408952 2.017960 3.968949 4.180160 3.292722 4.119891 4.338098 5.535632 4.567204 4.548663 3.708652 1.092318 6.650803 5.853414 6.761129 4.650811 2.146243 3.230821 3.462222 5.121054 4.341195 3.996533 5.160906 3.665279 1.775019 0.000000 2.824019 2.866518 5.803055 6.603813 8.765374 4.704204 5.314804 3.422715 2.155187 3.867282 7.012038 7.783270 6.679772 1.081309 3.408089 2.157145 8.338430 6.340580 6.499623 4.768454 4.818091 5.654580 4.949269 6.475986 7.996230 7.042939 7.578580 0.000000 5.622779 2.876503 4.801756 6.749997 8.561779 4.686128 5.407657 3.416508 3.855052 2.153487 7.796298 7.326330 5.966205 3.405719 1.082098 2.154001 8.811065 5.970435 6.903250 5.464210 5.638788 5.038214 2.470337 7.859557 6.958224 6.804379 6.312536 4.302168 0.000000 6.464331 11.094415 5.364801 3.247412 2.156858 5.193074 4.624549 6.636261 7.185709 7.678684 2.203133 3.175181 4.952080 8.565934 8.987329 9.359424 1.078794 5.893857 5.778065 4.784469 4.935361 5.317351 7.590608 2.762274 4.191528 3.892034 5.370181 9.114045 9.813518 0.000000 5.302081 7.026100 2.779856 5.318249 6.221677 3.479903 4.923833 3.790624 4.625983 3.981337 5.737835 5.630441 2.203312 5.457779 4.912924 5.560299 6.267219 1.087845 2.104439 3.374761 5.636563 5.322310 3.821535 5.910804 5.718656 3.099407 2.545866 6.271274 5.420867 6.930008 0.000000 5.123363 8.055739 4.391715 6.007957 6.810816 4.504896 5.853936 4.929939 5.213745 5.636990 5.860270 6.559543 3.490919 6.097524 6.468895 6.656309 6.381118 2.114568 1.085200 3.779084 6.291129 6.608497 5.817499 5.703910 7.014032 3.716036 4.145234 6.586526 7.194032 6.737942 2.455167 0.000000 4.726539 8.625649 3.785635 4.610130 5.179682 3.800678 4.818975 4.726169 5.130770 5.686489 4.228910 5.127259 2.744830 6.310211 6.776052 7.026402 4.619185 2.110886 1.086678 2.919782 5.275659 5.689088 5.798304 4.138389 5.763474 2.420665 3.535928 6.842727 7.598622 4.901419 3.078134 1.852015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627143 0.1618071 0.1571746 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= 2.86D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.24D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29717041613 -1647.29717042 1 1.641973461056e+03 -7.155843926874e+03 2.227249646381e+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= 820000000 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= 3.37D-14 1.00D-09 XBig12= 2.48D+02 6.54D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.37D-14 1.00D-09 XBig12= 4.04D+01 6.88D-01. 99 vectors produced by pass 2 Test12= 3.37D-14 1.00D-09 XBig12= 3.01D-01 4.05D-02. 99 vectors produced by pass 3 Test12= 3.37D-14 1.00D-09 XBig12= 1.74D-03 3.24D-03. 99 vectors produced by pass 4 Test12= 3.37D-14 1.00D-09 XBig12= 5.67D-06 2.42D-04. 95 vectors produced by pass 5 Test12= 3.37D-14 1.00D-09 XBig12= 1.27D-08 1.10D-05. 42 vectors produced by pass 6 Test12= 3.37D-14 1.00D-09 XBig12= 1.93D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.00D-09 XBig12= 2.68D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-15 Solved reduced A of dimension 635 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.53 Bohr**3. 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AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF50/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 CONF50 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 1639.3533663018 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 -0.0380644696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408447 0.000000 4.455254 6.722359 0.000000 4.466098 8.181312 2.887409 0.000000 6.494694 10.272311 4.147629 2.223871 0.000000 3.107153 6.075635 1.427854 2.466661 4.333726 0.000000 3.568818 6.750317 2.408717 1.457278 3.620250 1.538075 0.000000 2.754421 4.560518 2.426284 3.795878 5.793751 1.515350 2.507936 0.000000 1.768422 4.007795 3.707168 4.568006 6.682518 2.549543 3.300089 1.398375 0.000000 4.032802 4.019066 2.802125 4.686572 6.534154 2.533115 3.386511 1.397946 2.386596 0.000000 4.487827 8.949148 3.781044 1.381130 2.259185 3.229866 2.527207 4.573762 5.076842 5.676352 0.000000 5.767520 9.102113 3.190183 1.360319 1.321973 3.347996 2.513320 4.716507 5.696150 5.350217 2.202164 0.000000 5.031386 7.782728 1.446355 3.378389 4.027204 2.415560 3.412892 3.538770 4.621551 4.041116 3.852206 3.488304 0.000000 2.702520 2.720203 4.844210 5.880106 8.019897 3.840033 4.534541 2.446263 1.391638 2.785991 6.438949 6.975963 5.808178 0.000000 4.540757 2.730921 4.176470 5.969643 7.891136 3.823807 4.593113 2.438274 2.772955 1.390958 6.925388 6.687567 5.347650 2.425971 0.000000 3.995472 1.763182 5.005693 6.456481 8.529802 4.312462 5.043842 2.797348 2.384349 2.392126 7.230633 7.380330 6.088146 1.388959 1.389872 0.000000 5.811967 10.181749 4.428512 2.192621 1.384015 4.257158 3.603965 5.707676 6.349345 6.693557 1.369069 2.147940 4.207178 7.723630 8.010318 8.441010 0.000000 4.889159 7.476978 2.439901 4.549034 5.354439 3.024592 4.369262 3.712720 4.523055 4.230440 4.802695 4.891652 1.499764 5.567349 5.327000 5.890989 5.284597 0.000000 4.775027 8.008784 3.494145 4.994033 5.736016 3.681177 4.949951 4.370271 4.847032 5.143065 4.884213 5.487309 2.497076 5.905002 6.153475 6.467045 5.363151 1.331744 0.000000 2.684716 6.524927 2.066234 2.663536 4.377389 1.092226 2.149244 2.136512 2.702960 3.354922 2.933371 3.664087 2.408008 4.067796 4.530670 4.791368 3.994391 2.696531 2.967688 0.000000 3.001584 6.533121 3.356800 2.083286 4.286287 2.174217 1.090263 2.710891 3.034760 3.742425 2.751508 3.317633 4.315907 4.200431 4.739423 4.907499 4.007484 5.077806 5.474985 2.521846 0.000000 4.370810 6.663901 2.625071 2.079454 3.941947 2.160763 1.090425 2.787223 3.746374 3.227166 3.372873 2.663702 3.852551 4.789908 4.382369 5.028971 4.251366 4.924391 5.704930 3.048995 1.771416 0.000000 4.893789 4.869972 2.446518 4.615261 6.208266 2.717855 3.487271 2.140950 3.368991 1.082003 5.733501 5.007990 3.710081 3.867979 2.139235 3.372138 6.578983 4.121545 5.230674 3.661262 4.101558 3.126335 0.000000 3.792510 8.669316 4.217667 2.152244 3.320122 3.361411 2.818331 4.507562 4.712528 5.763379 1.077822 3.226317 4.305825 6.044106 6.904438 7.002412 2.243543 4.975937 4.843257 2.831928 2.681265 3.811304 6.014003 0.000000 6.291015 8.983184 3.163155 2.135948 2.143232 3.588658 2.808859 4.794683 5.925061 5.148752 3.231046 1.078668 3.673510 7.105304 6.456686 7.309464 3.200805 5.145927 5.955283 4.160529 3.720462 2.537804 4.629537 4.205785 0.000000 5.004729 8.454124 2.092534 2.842600 3.220220 2.639283 3.289509 4.011665 4.951223 4.760012 3.009457 2.951438 1.095359 6.253116 6.097848 6.718291 3.222866 2.151385 2.632855 2.362810 4.123893 3.908885 4.525075 3.514845 3.424265 0.000000 6.083679 8.408952 2.017960 3.968949 4.180160 3.292722 4.119891 4.338098 5.535632 4.567204 4.548663 3.708652 1.092318 6.650803 5.853414 6.761129 4.650811 2.146243 3.230821 3.462222 5.121054 4.341195 3.996533 5.160906 3.665279 1.775019 0.000000 2.824019 2.866518 5.803055 6.603813 8.765374 4.704204 5.314804 3.422715 2.155187 3.867282 7.012038 7.783270 6.679772 1.081309 3.408089 2.157145 8.338430 6.340580 6.499623 4.768454 4.818091 5.654580 4.949269 6.475986 7.996230 7.042939 7.578580 0.000000 5.622779 2.876503 4.801756 6.749997 8.561779 4.686128 5.407657 3.416508 3.855052 2.153487 7.796298 7.326330 5.966205 3.405719 1.082098 2.154001 8.811065 5.970435 6.903250 5.464210 5.638788 5.038214 2.470337 7.859557 6.958224 6.804379 6.312536 4.302168 0.000000 6.464331 11.094415 5.364801 3.247412 2.156858 5.193074 4.624549 6.636261 7.185709 7.678684 2.203133 3.175181 4.952080 8.565934 8.987329 9.359424 1.078794 5.893857 5.778065 4.784469 4.935361 5.317351 7.590608 2.762274 4.191528 3.892034 5.370181 9.114045 9.813518 0.000000 5.302081 7.026100 2.779856 5.318249 6.221677 3.479903 4.923833 3.790624 4.625983 3.981337 5.737835 5.630441 2.203312 5.457779 4.912924 5.560299 6.267219 1.087845 2.104439 3.374761 5.636563 5.322310 3.821535 5.910804 5.718656 3.099407 2.545866 6.271274 5.420867 6.930008 0.000000 5.123363 8.055739 4.391715 6.007957 6.810816 4.504896 5.853936 4.929939 5.213745 5.636990 5.860270 6.559543 3.490919 6.097524 6.468895 6.656309 6.381118 2.114568 1.085200 3.779084 6.291129 6.608497 5.817499 5.703910 7.014032 3.716036 4.145234 6.586526 7.194032 6.737942 2.455167 0.000000 4.726539 8.625649 3.785635 4.610130 5.179682 3.800678 4.818975 4.726169 5.130770 5.686489 4.228910 5.127259 2.744830 6.310211 6.776052 7.026402 4.619185 2.110886 1.086678 2.919782 5.275659 5.689088 5.798304 4.138389 5.763474 2.420665 3.535928 6.842727 7.598622 4.901419 3.078134 1.852015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627143 0.1618071 0.1571746 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= 2.86D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.24D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29717041607 -1647.29717042 1 1.641973461301e+03 -7.155843931288e+03 2.227249650549e+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. PT597.100S Wed Nov 24 06:19:51 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Wavefunction imazalil CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2971704 RMSD=8.431e-09 Dipole=1.359305,0.0013751,-0.4587424 Quadrupole=-22.3996931,9.5802065,12.8194867,0.5440042,10.4506123,0.2330948 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5746899553 -1.0218203008 -2.2717627479 0 5.2943420987 -0.6843634902 0.347836524 0 -1.0935916981 1.2327607569 1.1898830721 0 -2.8801082635 -0.9456676885 0.557477194 0 -4.9451257551 -0.3018704932 1.074034294 0 -0.71566558 0.2032825665 0.2754912856 0 -1.4354316624 -1.0955827467 0.6761915143 0 0.7857975788 -0.0013799556 0.2779376431 0 1.4603335673 -0.55885259 -0.8127861666 0 1.5503109288 0.3287666428 1.4007799404 0 -3.5982780637 -0.9441680037 -0.6222477188 0 -3.728459963 -0.5319479638 1.5370703653 0 -1.8948453916 2.2855048748 0.6053612155 0 2.8355573857 -0.771961584 -0.8124263465 0 2.9259149808 0.1262994313 1.4393060553 0 3.5509243864 -0.4220450026 0.3255614382 0 -4.8669659412 -0.5562570183 -0.2841539355 0 -1.093179785 3.1428729532 -0.3282038642 0 -1.3749765819 3.2882874382 -1.6216436311 0 -1.0347824452 0.4774549125 -0.7324534902 0 -1.1132701445 -1.9214196922 0.0414639247 0 -1.1956258502 -1.3378455334 1.7119653887 0 1.0553039969 0.7613828616 2.2601647678 0 -3.1453306676 -1.2194034552 -1.5607489375 0 -3.4079864452 -0.4304777745 2.562021323 0 -2.7648706395 1.8569009254 0.096277382 0 -2.246288435 2.8667940617 1.4607843936 0 3.3295924516 -1.1960413394 -1.6757425965 0 3.4971724287 0.3920930998 2.3190529492 0 -5.7236151681 -0.453288759 -0.9317234652 0 -0.2337861595 3.6456847113 0.1100069658 0 -0.7755980286 3.9204016989 -2.2688194326 0 -2.2235650627 2.7822366431 -2.0740591028 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/CONF50/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 CONF50 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 1639.3533663018 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 -0.0380644696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408447 0.000000 4.455254 6.722359 0.000000 4.466098 8.181312 2.887409 0.000000 6.494694 10.272311 4.147629 2.223871 0.000000 3.107153 6.075635 1.427854 2.466661 4.333726 0.000000 3.568818 6.750317 2.408717 1.457278 3.620250 1.538075 0.000000 2.754421 4.560518 2.426284 3.795878 5.793751 1.515350 2.507936 0.000000 1.768422 4.007795 3.707168 4.568006 6.682518 2.549543 3.300089 1.398375 0.000000 4.032802 4.019066 2.802125 4.686572 6.534154 2.533115 3.386511 1.397946 2.386596 0.000000 4.487827 8.949148 3.781044 1.381130 2.259185 3.229866 2.527207 4.573762 5.076842 5.676352 0.000000 5.767520 9.102113 3.190183 1.360319 1.321973 3.347996 2.513320 4.716507 5.696150 5.350217 2.202164 0.000000 5.031386 7.782728 1.446355 3.378389 4.027204 2.415560 3.412892 3.538770 4.621551 4.041116 3.852206 3.488304 0.000000 2.702520 2.720203 4.844210 5.880106 8.019897 3.840033 4.534541 2.446263 1.391638 2.785991 6.438949 6.975963 5.808178 0.000000 4.540757 2.730921 4.176470 5.969643 7.891136 3.823807 4.593113 2.438274 2.772955 1.390958 6.925388 6.687567 5.347650 2.425971 0.000000 3.995472 1.763182 5.005693 6.456481 8.529802 4.312462 5.043842 2.797348 2.384349 2.392126 7.230633 7.380330 6.088146 1.388959 1.389872 0.000000 5.811967 10.181749 4.428512 2.192621 1.384015 4.257158 3.603965 5.707676 6.349345 6.693557 1.369069 2.147940 4.207178 7.723630 8.010318 8.441010 0.000000 4.889159 7.476978 2.439901 4.549034 5.354439 3.024592 4.369262 3.712720 4.523055 4.230440 4.802695 4.891652 1.499764 5.567349 5.327000 5.890989 5.284597 0.000000 4.775027 8.008784 3.494145 4.994033 5.736016 3.681177 4.949951 4.370271 4.847032 5.143065 4.884213 5.487309 2.497076 5.905002 6.153475 6.467045 5.363151 1.331744 0.000000 2.684716 6.524927 2.066234 2.663536 4.377389 1.092226 2.149244 2.136512 2.702960 3.354922 2.933371 3.664087 2.408008 4.067796 4.530670 4.791368 3.994391 2.696531 2.967688 0.000000 3.001584 6.533121 3.356800 2.083286 4.286287 2.174217 1.090263 2.710891 3.034760 3.742425 2.751508 3.317633 4.315907 4.200431 4.739423 4.907499 4.007484 5.077806 5.474985 2.521846 0.000000 4.370810 6.663901 2.625071 2.079454 3.941947 2.160763 1.090425 2.787223 3.746374 3.227166 3.372873 2.663702 3.852551 4.789908 4.382369 5.028971 4.251366 4.924391 5.704930 3.048995 1.771416 0.000000 4.893789 4.869972 2.446518 4.615261 6.208266 2.717855 3.487271 2.140950 3.368991 1.082003 5.733501 5.007990 3.710081 3.867979 2.139235 3.372138 6.578983 4.121545 5.230674 3.661262 4.101558 3.126335 0.000000 3.792510 8.669316 4.217667 2.152244 3.320122 3.361411 2.818331 4.507562 4.712528 5.763379 1.077822 3.226317 4.305825 6.044106 6.904438 7.002412 2.243543 4.975937 4.843257 2.831928 2.681265 3.811304 6.014003 0.000000 6.291015 8.983184 3.163155 2.135948 2.143232 3.588658 2.808859 4.794683 5.925061 5.148752 3.231046 1.078668 3.673510 7.105304 6.456686 7.309464 3.200805 5.145927 5.955283 4.160529 3.720462 2.537804 4.629537 4.205785 0.000000 5.004729 8.454124 2.092534 2.842600 3.220220 2.639283 3.289509 4.011665 4.951223 4.760012 3.009457 2.951438 1.095359 6.253116 6.097848 6.718291 3.222866 2.151385 2.632855 2.362810 4.123893 3.908885 4.525075 3.514845 3.424265 0.000000 6.083679 8.408952 2.017960 3.968949 4.180160 3.292722 4.119891 4.338098 5.535632 4.567204 4.548663 3.708652 1.092318 6.650803 5.853414 6.761129 4.650811 2.146243 3.230821 3.462222 5.121054 4.341195 3.996533 5.160906 3.665279 1.775019 0.000000 2.824019 2.866518 5.803055 6.603813 8.765374 4.704204 5.314804 3.422715 2.155187 3.867282 7.012038 7.783270 6.679772 1.081309 3.408089 2.157145 8.338430 6.340580 6.499623 4.768454 4.818091 5.654580 4.949269 6.475986 7.996230 7.042939 7.578580 0.000000 5.622779 2.876503 4.801756 6.749997 8.561779 4.686128 5.407657 3.416508 3.855052 2.153487 7.796298 7.326330 5.966205 3.405719 1.082098 2.154001 8.811065 5.970435 6.903250 5.464210 5.638788 5.038214 2.470337 7.859557 6.958224 6.804379 6.312536 4.302168 0.000000 6.464331 11.094415 5.364801 3.247412 2.156858 5.193074 4.624549 6.636261 7.185709 7.678684 2.203133 3.175181 4.952080 8.565934 8.987329 9.359424 1.078794 5.893857 5.778065 4.784469 4.935361 5.317351 7.590608 2.762274 4.191528 3.892034 5.370181 9.114045 9.813518 0.000000 5.302081 7.026100 2.779856 5.318249 6.221677 3.479903 4.923833 3.790624 4.625983 3.981337 5.737835 5.630441 2.203312 5.457779 4.912924 5.560299 6.267219 1.087845 2.104439 3.374761 5.636563 5.322310 3.821535 5.910804 5.718656 3.099407 2.545866 6.271274 5.420867 6.930008 0.000000 5.123363 8.055739 4.391715 6.007957 6.810816 4.504896 5.853936 4.929939 5.213745 5.636990 5.860270 6.559543 3.490919 6.097524 6.468895 6.656309 6.381118 2.114568 1.085200 3.779084 6.291129 6.608497 5.817499 5.703910 7.014032 3.716036 4.145234 6.586526 7.194032 6.737942 2.455167 0.000000 4.726539 8.625649 3.785635 4.610130 5.179682 3.800678 4.818975 4.726169 5.130770 5.686489 4.228910 5.127259 2.744830 6.310211 6.776052 7.026402 4.619185 2.110886 1.086678 2.919782 5.275659 5.689088 5.798304 4.138389 5.763474 2.420665 3.535928 6.842727 7.598622 4.901419 3.078134 1.852015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627143 0.1618071 0.1571746 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= 2.86D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.24D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29717041607 -1647.29717042 1 1.641973461301e+03 -7.155843931288e+03 2.227249650549e+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 4.9727 249.33 0.0072 0.000 74 78 -0.11650 75 78 0.11886 75 79 -0.28010 76 78 0.37991 76 79 0.17035 77 78 0.36450 77 79 0.28033 -1647.11442631 2 Singlet-A 5.0327 246.36 0.0354 0.000 77 78 -0.49470 77 79 0.49705 3 Singlet-A 5.1093 242.66 0.0063 0.000 75 79 0.20695 76 78 -0.34073 76 79 -0.17821 77 78 0.34617 77 79 0.41497 4 Singlet-A 5.4728 226.55 0.1585 0.000 74 78 -0.19848 74 79 0.13870 75 78 0.14574 75 79 0.14774 76 78 -0.28443 76 79 0.54879 5 Singlet-A 5.5591 223.03 0.0056 0.000 76 80 0.17124 76 81 0.13456 77 80 0.65464 6 Singlet-A 5.6440 219.67 0.0029 0.000 74 78 0.29507 75 78 0.18192 76 80 0.34148 76 81 0.24992 77 81 0.39377 7 Singlet-A 5.6516 219.38 0.0145 0.000 74 78 0.46989 75 78 0.30116 75 79 0.12042 76 79 0.11360 76 80 -0.19906 76 81 -0.14983 77 81 -0.25816 8 Singlet-A 5.7029 217.41 0.0165 0.000 74 79 0.59730 75 78 -0.18783 75 79 0.22729 76 78 0.15042 9 Singlet-A 5.7521 215.54 0.0040 0.000 76 80 -0.33362 76 81 -0.22622 77 80 0.18812 77 81 0.47390 77 82 -0.18708 77 84 -0.14560 10 Singlet-A 5.9623 207.95 0.0270 0.000 75 80 -0.21382 75 81 -0.16937 77 81 0.15093 77 82 0.51996 77 83 -0.16844 77 84 0.10303 77 85 -0.16151 77 86 -0.12299 PT24820.200S Wed Nov 24 06:45:52 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Electronic spectrum imazalil CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2971704 RMSD=8.163e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5746899553 -1.0218203008 -2.2717627479 0 5.2943420987 -0.6843634902 0.347836524 0 -1.0935916981 1.2327607569 1.1898830721 0 -2.8801082635 -0.9456676885 0.557477194 0 -4.9451257551 -0.3018704932 1.074034294 0 -0.71566558 0.2032825665 0.2754912856 0 -1.4354316624 -1.0955827467 0.6761915143 0 0.7857975788 -0.0013799556 0.2779376431 0 1.4603335673 -0.55885259 -0.8127861666 0 1.5503109288 0.3287666428 1.4007799404 0 -3.5982780637 -0.9441680037 -0.6222477188 0 -3.728459963 -0.5319479638 1.5370703653 0 -1.8948453916 2.2855048748 0.6053612155 0 2.8355573857 -0.771961584 -0.8124263465 0 2.9259149808 0.1262994313 1.4393060553 0 3.5509243864 -0.4220450026 0.3255614382 0 -4.8669659412 -0.5562570183 -0.2841539355 0 -1.093179785 3.1428729532 -0.3282038642 0 -1.3749765819 3.2882874382 -1.6216436311 0 -1.0347824452 0.4774549125 -0.7324534902 0 -1.1132701445 -1.9214196922 0.0414639247 0 -1.1956258502 -1.3378455334 1.7119653887 0 1.0553039969 0.7613828616 2.2601647678 0 -3.1453306676 -1.2194034552 -1.5607489375 0 -3.4079864452 -0.4304777745 2.562021323 0 -2.7648706395 1.8569009254 0.096277382 0 -2.246288435 2.8667940617 1.4607843936 0 3.3295924516 -1.1960413394 -1.6757425965 0 3.4971724287 0.3920930998 2.3190529492 0 -5.7236151681 -0.453288759 -0.9317234652 0 -0.2337861595 3.6456847113 0.1100069658 0 -0.7755980286 3.9204016989 -2.2688194326 0 -2.2235650627 2.7822366431 -2.0740591028 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/CONF50/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 CONF50 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 1639.3533663018 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 -0.0380644696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408447 0.000000 4.455254 6.722359 0.000000 4.466098 8.181312 2.887409 0.000000 6.494694 10.272311 4.147629 2.223871 0.000000 3.107153 6.075635 1.427854 2.466661 4.333726 0.000000 3.568818 6.750317 2.408717 1.457278 3.620250 1.538075 0.000000 2.754421 4.560518 2.426284 3.795878 5.793751 1.515350 2.507936 0.000000 1.768422 4.007795 3.707168 4.568006 6.682518 2.549543 3.300089 1.398375 0.000000 4.032802 4.019066 2.802125 4.686572 6.534154 2.533115 3.386511 1.397946 2.386596 0.000000 4.487827 8.949148 3.781044 1.381130 2.259185 3.229866 2.527207 4.573762 5.076842 5.676352 0.000000 5.767520 9.102113 3.190183 1.360319 1.321973 3.347996 2.513320 4.716507 5.696150 5.350217 2.202164 0.000000 5.031386 7.782728 1.446355 3.378389 4.027204 2.415560 3.412892 3.538770 4.621551 4.041116 3.852206 3.488304 0.000000 2.702520 2.720203 4.844210 5.880106 8.019897 3.840033 4.534541 2.446263 1.391638 2.785991 6.438949 6.975963 5.808178 0.000000 4.540757 2.730921 4.176470 5.969643 7.891136 3.823807 4.593113 2.438274 2.772955 1.390958 6.925388 6.687567 5.347650 2.425971 0.000000 3.995472 1.763182 5.005693 6.456481 8.529802 4.312462 5.043842 2.797348 2.384349 2.392126 7.230633 7.380330 6.088146 1.388959 1.389872 0.000000 5.811967 10.181749 4.428512 2.192621 1.384015 4.257158 3.603965 5.707676 6.349345 6.693557 1.369069 2.147940 4.207178 7.723630 8.010318 8.441010 0.000000 4.889159 7.476978 2.439901 4.549034 5.354439 3.024592 4.369262 3.712720 4.523055 4.230440 4.802695 4.891652 1.499764 5.567349 5.327000 5.890989 5.284597 0.000000 4.775027 8.008784 3.494145 4.994033 5.736016 3.681177 4.949951 4.370271 4.847032 5.143065 4.884213 5.487309 2.497076 5.905002 6.153475 6.467045 5.363151 1.331744 0.000000 2.684716 6.524927 2.066234 2.663536 4.377389 1.092226 2.149244 2.136512 2.702960 3.354922 2.933371 3.664087 2.408008 4.067796 4.530670 4.791368 3.994391 2.696531 2.967688 0.000000 3.001584 6.533121 3.356800 2.083286 4.286287 2.174217 1.090263 2.710891 3.034760 3.742425 2.751508 3.317633 4.315907 4.200431 4.739423 4.907499 4.007484 5.077806 5.474985 2.521846 0.000000 4.370810 6.663901 2.625071 2.079454 3.941947 2.160763 1.090425 2.787223 3.746374 3.227166 3.372873 2.663702 3.852551 4.789908 4.382369 5.028971 4.251366 4.924391 5.704930 3.048995 1.771416 0.000000 4.893789 4.869972 2.446518 4.615261 6.208266 2.717855 3.487271 2.140950 3.368991 1.082003 5.733501 5.007990 3.710081 3.867979 2.139235 3.372138 6.578983 4.121545 5.230674 3.661262 4.101558 3.126335 0.000000 3.792510 8.669316 4.217667 2.152244 3.320122 3.361411 2.818331 4.507562 4.712528 5.763379 1.077822 3.226317 4.305825 6.044106 6.904438 7.002412 2.243543 4.975937 4.843257 2.831928 2.681265 3.811304 6.014003 0.000000 6.291015 8.983184 3.163155 2.135948 2.143232 3.588658 2.808859 4.794683 5.925061 5.148752 3.231046 1.078668 3.673510 7.105304 6.456686 7.309464 3.200805 5.145927 5.955283 4.160529 3.720462 2.537804 4.629537 4.205785 0.000000 5.004729 8.454124 2.092534 2.842600 3.220220 2.639283 3.289509 4.011665 4.951223 4.760012 3.009457 2.951438 1.095359 6.253116 6.097848 6.718291 3.222866 2.151385 2.632855 2.362810 4.123893 3.908885 4.525075 3.514845 3.424265 0.000000 6.083679 8.408952 2.017960 3.968949 4.180160 3.292722 4.119891 4.338098 5.535632 4.567204 4.548663 3.708652 1.092318 6.650803 5.853414 6.761129 4.650811 2.146243 3.230821 3.462222 5.121054 4.341195 3.996533 5.160906 3.665279 1.775019 0.000000 2.824019 2.866518 5.803055 6.603813 8.765374 4.704204 5.314804 3.422715 2.155187 3.867282 7.012038 7.783270 6.679772 1.081309 3.408089 2.157145 8.338430 6.340580 6.499623 4.768454 4.818091 5.654580 4.949269 6.475986 7.996230 7.042939 7.578580 0.000000 5.622779 2.876503 4.801756 6.749997 8.561779 4.686128 5.407657 3.416508 3.855052 2.153487 7.796298 7.326330 5.966205 3.405719 1.082098 2.154001 8.811065 5.970435 6.903250 5.464210 5.638788 5.038214 2.470337 7.859557 6.958224 6.804379 6.312536 4.302168 0.000000 6.464331 11.094415 5.364801 3.247412 2.156858 5.193074 4.624549 6.636261 7.185709 7.678684 2.203133 3.175181 4.952080 8.565934 8.987329 9.359424 1.078794 5.893857 5.778065 4.784469 4.935361 5.317351 7.590608 2.762274 4.191528 3.892034 5.370181 9.114045 9.813518 0.000000 5.302081 7.026100 2.779856 5.318249 6.221677 3.479903 4.923833 3.790624 4.625983 3.981337 5.737835 5.630441 2.203312 5.457779 4.912924 5.560299 6.267219 1.087845 2.104439 3.374761 5.636563 5.322310 3.821535 5.910804 5.718656 3.099407 2.545866 6.271274 5.420867 6.930008 0.000000 5.123363 8.055739 4.391715 6.007957 6.810816 4.504896 5.853936 4.929939 5.213745 5.636990 5.860270 6.559543 3.490919 6.097524 6.468895 6.656309 6.381118 2.114568 1.085200 3.779084 6.291129 6.608497 5.817499 5.703910 7.014032 3.716036 4.145234 6.586526 7.194032 6.737942 2.455167 0.000000 4.726539 8.625649 3.785635 4.610130 5.179682 3.800678 4.818975 4.726169 5.130770 5.686489 4.228910 5.127259 2.744830 6.310211 6.776052 7.026402 4.619185 2.110886 1.086678 2.919782 5.275659 5.689088 5.798304 4.138389 5.763474 2.420665 3.535928 6.842727 7.598622 4.901419 3.078134 1.852015 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5627143 0.1618071 0.1571746 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= 1.10D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 5.60D-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= 978 978 978 978 978 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30128977254 -1647.35705028749 -0.055760514948 -1647.35698710759 0.000063179895 -1647.35740063029 -0.000413522698 -1647.35743102664 -0.000030396347 -1647.35743409472 -0.000003068088 -1647.35743439643 -0.000000301706 -1647.35743441360 -0.000000017172 -1647.35743441721 -0.000000003608 -1647.35743441773 -0.000000000519 -1647.35743441766 0.000000000069 -1647.35743441773 -0.000000000070 -1647.35743442 12 1.641709754180e+03 -7.155957506635e+03 2.227566669016e+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. PT24059.200S Wed Nov 24 07:11:00 2021 GINC-BELVIS28 PAULAPLA 24-Nov-2021 0 Single Point imazalil CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3574344 RMSD=4.794e-09 Dipole=1.3412349,0.0030356,-0.4070039 Quadrupole=-22.3809065,9.6193005,12.761606,0.644816,10.1300066,0.230003 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5746899553 -1.0218203008 -2.2717627479 0 5.2943420987 -0.6843634902 0.347836524 0 -1.0935916981 1.2327607569 1.1898830721 0 -2.8801082635 -0.9456676885 0.557477194 0 -4.9451257551 -0.3018704932 1.074034294 0 -0.71566558 0.2032825665 0.2754912856 0 -1.4354316624 -1.0955827467 0.6761915143 0 0.7857975788 -0.0013799556 0.2779376431 0 1.4603335673 -0.55885259 -0.8127861666 0 1.5503109288 0.3287666428 1.4007799404 0 -3.5982780637 -0.9441680037 -0.6222477188 0 -3.728459963 -0.5319479638 1.5370703653 0 -1.8948453916 2.2855048748 0.6053612155 0 2.8355573857 -0.771961584 -0.8124263465 0 2.9259149808 0.1262994313 1.4393060553 0 3.5509243864 -0.4220450026 0.3255614382 0 -4.8669659412 -0.5562570183 -0.2841539355 0 -1.093179785 3.1428729532 -0.3282038642 0 -1.3749765819 3.2882874382 -1.6216436311 0 -1.0347824452 0.4774549125 -0.7324534902 0 -1.1132701445 -1.9214196922 0.0414639247 0 -1.1956258502 -1.3378455334 1.7119653887 0 1.0553039969 0.7613828616 2.2601647678 0 -3.1453306676 -1.2194034552 -1.5607489375 0 -3.4079864452 -0.4304777745 2.562021323 0 -2.7648706395 1.8569009254 0.096277382 0 -2.246288435 2.8667940617 1.4607843936 0 3.3295924516 -1.1960413394 -1.6757425965 0 3.4971724287 0.3920930998 2.3190529492 0 -5.7236151681 -0.453288759 -0.9317234652 0 -0.2337861595 3.6456847113 0.1100069658 0 -0.7755980286 3.9204016989 -2.2688194326 0 -2.2235650627 2.7822366431 -2.0740591028