Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization imazalil CONF4 water EM64L-G16RevC.01 22-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2785,-.1565,-2.1363;4.0627,-1.9459,.4103;-.8314,2.5225,1.2052;-2.3962,-.7244,.7007;-2.2194,-2.8399,.1022;-1.0148,1.3014,.5297;-2.0709,.5334,1.3284;.2701,.5083,.4441;.6722,-.1888,-.6891;1.0862,.4219,1.5699;-3.2761,-.9109,-.3304;-1.7774,-1.9079,.9055;-.0319,3.465,.5026;1.8366,-.9444,-.7149;2.2505,-.3238,1.5788;2.6138,-1.0036,.4269;-3.158,-2.2224,-.6785;-.6637,3.908,-.7788;-.1228,3.6958,-1.9718;-1.41,1.4779,-.4761;-1.7206,.3372,2.3425;-2.9783,1.1317,1.4037;.8063,.9534,2.4705;-3.8975,-.1154,-.7071;-1.0281,-2.0393,1.6715;.081,4.3113,1.1826;.9711,3.0662,.3106;2.1259,-1.4762,-1.6105;2.8596,-.3754,2.4702;-3.7016,-2.7531,-1.4442;-1.6174,4.4215,-.6988;-.6008,4.0352,-2.8817;.8225,3.1774,-2.0842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2886154/Gau-2293.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886154/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF4/opt-b3lyp-p #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 CONF4 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 1.7319 1.7284 1.4075 1.4217 1.4429 1.3683 1.3511 1.3074 1.3682 1.5306 1.5124 1.095 1.0907 1.0895 1.3898 1.3932 1.3883 1.3827 1.0826 1.362 1.0774 1.0795 1.4958 1.0915 1.0963 1.3824 1.0811 1.386 1.0809 1.0786 1.327 1.086 1.0824 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.2816 126.2709 126.468 106.8221 105.1151 105.9487 111.8023 110.3672 110.6471 108.1319 109.822 111.4658 108.6694 108.7194 110.7213 109.5851 107.5765 123.7085 118.9756 117.2762 120.8736 117.0664 122.0586 122.1331 119.3641 118.5027 105.5481 122.2586 132.19 112.1138 122.1437 125.7222 112.4718 105.3242 111.093 110.3493 110.1328 107.244 118.6522 120.5032 120.8445 118.681 120.3683 120.9502 119.1258 119.6757 121.1985 110.3823 121.9172 127.6996 123.4097 116.6041 119.9848 121.7089 121.6807 116.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -170.9345 68.4486 -54.1047 64.2179 -175.5479 -59.7536 -82.5194 155.1926 38.3815 88.8593 -33.4287 -150.2398 173.9805 -6.6016 1.2155 -179.3666 -174.183 7.3662 -1.4364 -179.8873 1.0101 179.3944 -0.1972 -179.8778 177.4123 -61.4894 57.0189 -61.2238 59.8745 178.3828 59.0879 -179.8138 -61.3056 -138.9675 43.3884 103.1934 -74.4508 -16.1035 166.2523 1.834 -177.7071 179.5153 -0.0258 177.6755 -2.3407 -0.1196 179.8642 -179.382 0.4888 0.1757 -179.9535 0.1096 -179.6542 -179.8743 0.3619 -0.648 179.0093 -179.9836 -0.3263 -117.5747 61.991 125.1384 -55.296 6.9276 -173.5067 179.7523 -0.1863 -0.118 179.9434 -179.8903 0.048 -0.128 179.8104 -179.5335 0.1941 0.9148 -179.3575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1710.2761881248 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.84D-07 NBFU= 516 Berny optimization. local minimum Step number 33 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00361 0.00557 0.00895 0.01024 0.01369 0.01567 0.01723 0.01769 0.02186 0.02252 0.02266 0.02277 0.02286 0.02296 0.02313 0.02355 0.02464 0.02528 0.02722 0.02961 0.03073 0.04718 0.05018 0.05282 0.05889 0.05969 0.06174 0.06769 0.06946 0.08080 0.09291 0.11508 0.12488 0.14103 0.14665 0.15750 0.15780 0.15891 0.15981 0.15999 0.16005 0.16011 0.16022 0.17669 0.18997 0.20319 0.20994 0.22353 0.22417 0.23035 0.24346 0.24680 0.24778 0.24893 0.25384 0.26769 0.27483 0.29220 0.29738 0.32239 0.32506 0.33808 0.34119 0.34383 0.34485 0.34863 0.35157 0.35292 0.35333 0.35583 0.35682 0.35735 0.35846 0.35940 0.36053 0.36171 0.36407 0.38694 0.40716 0.42713 0.43841 0.44968 0.46189 0.47203 0.47967 0.48276 0.48320 0.51162 0.52078 0.53713 0.60367 0.62177 -2.35638075e-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 3.33715 3.33151 2.70068 2.73508 2.75363 2.60925 2.57330 2.49723 2.61554 2.90553 2.87201 2.06289 2.06068 2.05940 2.63832 2.64477 2.63403 2.62382 2.04733 2.58580 2.03656 2.03864 2.83534 2.06360 2.06965 2.62215 2.04334 2.62940 2.04482 2.03847 2.51609 2.05591 2.05062 2.05325 1.99739 2.20093 2.20732 1.86555 1.83468 1.83338 1.95552 1.91459 1.94768 1.89261 1.91756 1.95052 1.89746 1.89619 1.91975 1.90102 1.89810 2.15986 2.07707 2.04574 2.11321 2.03592 2.13403 2.13254 2.06822 2.08241 1.84609 2.12318 2.31391 1.95345 2.12759 2.20205 1.96374 1.81846 1.91865 1.93492 1.93147 1.89247 2.06360 2.10635 2.11324 2.06650 2.10887 2.10781 2.07434 2.08489 2.12395 1.92470 2.12548 2.23301 2.15343 2.02702 2.10261 2.12526 2.11615 2.04177 -3.01958 1.14599 -0.98861 1.10925 -3.07671 -1.05191 -1.43605 2.72492 0.66194 1.53914 -0.58308 -2.64606 3.02330 -0.12147 0.02136 -3.12340 -3.02539 0.12943 -0.02412 3.13071 0.01613 -3.13938 -0.00192 -3.14082 3.06627 -1.10761 0.97111 -1.09417 1.01513 3.09385 1.02026 3.12957 -1.07489 -2.41766 0.75935 1.81511 -1.29107 -0.28475 2.89226 0.02467 -3.10942 3.13143 -0.00266 3.11238 -0.03432 0.00390 3.14039 -3.13296 0.00576 0.00144 3.14016 -0.00386 3.14016 -3.14031 0.00371 -0.01230 3.12639 3.13296 -0.01153 -2.03957 1.08563 2.21504 -0.94295 0.11445 -3.04354 3.14048 -0.00134 0.00177 -3.14005 -3.13931 0.00252 -0.00014 -3.14149 -3.13567 0.00306 0.02300 -3.12146 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00083 0.00142 0.00086 0.00100 0.00044 -0.00096 -0.00052 -0.00057 -0.00012 -0.00058 -0.00047 -0.00003 0.00007 0.00029 0.00039 -0.00016 -0.00005 -0.00021 -0.00001 -0.00018 0.00002 0.00327 0.00302 0.00313 0.00288 0.00260 0.00234 0.00010 -0.00027 -0.00000 -0.00037 -0.00022 0.00014 -0.00033 0.00004 -0.00018 -0.00036 0.00009 -0.00009 0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00004 0.00005 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 -0.00004 0.00005 -0.00001 0.00007 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00022 -0.00026 -0.00025 -0.00021 -0.00023 -0.00028 -0.00011 -0.00013 -0.00018 0.00003 0.00005 -0.00005 -0.00004 -0.00003 -0.00005 0.00005 0.00003 -0.00002 -0.00000 -0.00001 0.00003 -0.00042 -0.00044 -0.00034 -0.00039 -0.00041 -0.00030 -0.00040 -0.00042 -0.00032 -0.00004 -0.00002 -0.00009 -0.00007 -0.00006 -0.00005 -0.00004 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00004 -0.00000 0.00002 -0.00002 -0.00017 -0.00016 -0.00016 -0.00015 -0.00011 -0.00010 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00001 3.33715 3.33152 2.70072 2.73509 2.75363 2.60925 2.57327 2.49723 2.61553 2.90550 2.87200 2.06288 2.06068 2.05939 2.63830 2.64475 2.63399 2.62381 2.04732 2.58577 2.03656 2.03865 2.83534 2.06359 2.06964 2.62213 2.04334 2.62938 2.04482 2.03847 2.51608 2.05591 2.05062 2.05324 1.99742 2.20089 2.20737 1.86555 1.83470 1.83342 1.95553 1.91456 1.94766 1.89260 1.91757 1.95047 1.89744 1.89616 1.91980 1.90101 1.89817 2.15983 2.07709 2.04575 2.11318 2.03594 2.13404 2.13253 2.06822 2.08243 1.84610 2.12317 2.31391 1.95344 2.12760 2.20206 1.96375 1.81847 1.91869 1.93488 1.93146 1.89246 2.06357 2.10637 2.11325 2.06649 2.10889 2.10781 2.07432 2.08489 2.12398 1.92468 2.12548 2.23302 2.15342 2.02702 2.10263 2.12526 2.11614 2.04178 -3.01957 1.14599 -0.98861 1.10902 -3.07697 -1.05215 -1.43626 2.72469 0.66166 1.53903 -0.58321 -2.64624 3.02333 -0.12141 0.02131 -3.12344 -3.02542 0.12938 -0.02407 3.13073 0.01611 -3.13938 -0.00194 -3.14080 3.06586 -1.10805 0.97078 -1.09456 1.01472 3.09355 1.01986 3.12914 -1.07521 -2.41769 0.75932 1.81503 -1.29114 -0.28481 2.89221 0.02463 -3.10942 3.13138 -0.00266 3.11239 -0.03433 0.00392 3.14039 -3.13293 0.00578 0.00143 3.14014 -0.00388 3.14013 -3.14031 0.00370 -0.01226 3.12639 3.13298 -0.01156 -2.03974 1.08548 2.21488 -0.94309 0.11434 -3.04364 3.14047 -0.00134 0.00177 -3.14004 -3.13928 0.00253 -0.00010 -3.14148 -3.13567 0.00306 0.02298 -3.12147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001769 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.123493e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7659 1.763 1.4291 1.4473 1.4572 1.3808 1.3617 1.3215 1.3841 1.5375 1.5198 1.0916 1.0905 1.0898 1.3961 1.3995 1.3939 1.3885 1.0834 1.3683 1.0777 1.0788 1.5004 1.092 1.0952 1.3876 1.0813 1.3914 1.0821 1.0787 1.3315 1.0879 1.0851 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.4419 126.104 126.4699 106.8879 105.1197 105.0447 112.043 109.6979 111.5937 108.4388 109.8683 111.7566 108.7163 108.6439 109.9934 108.9202 108.7533 123.7509 119.0071 117.2125 121.0782 116.6498 122.2707 122.1858 118.5001 119.3135 105.773 121.6492 132.5775 111.9247 121.902 126.1684 112.5141 104.1903 109.9303 110.8627 110.6653 108.4306 118.2354 120.6847 121.0797 118.4017 120.8295 120.7687 118.8509 119.4555 121.6935 110.2771 121.7808 127.9419 123.3827 116.1396 120.471 121.7687 121.2463 116.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -173.0094 65.6604 -56.6434 63.5552 -176.2823 -60.2697 -82.2794 156.1263 37.9263 88.1863 -33.408 -151.608 173.2222 -6.9595 1.224 -178.9577 -173.3421 7.4159 -1.3818 179.3763 0.9239 -179.8733 -0.11 -179.9559 175.6845 -63.4612 55.6408 -62.6915 58.1628 177.2648 58.4568 179.3111 -61.5869 -138.5216 43.5075 103.9982 -73.9727 -16.3149 165.7142 1.4134 -178.1568 179.4179 -0.1522 178.3262 -1.9661 0.2232 179.9309 -179.5056 0.3299 0.0825 179.9181 -0.2209 179.9178 -179.9264 0.2124 -0.7048 179.1291 179.5053 -0.6608 -116.8587 62.2022 126.9122 -54.0269 6.5574 -174.3817 179.9365 -0.0769 0.1017 -179.9118 -179.8692 0.1443 -0.0079 -179.9943 -179.6604 0.1752 1.3177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0411787540 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2785,-.1565,-2.1363;4.0627,-1.9459,.4103;-.8314,2.5225,1.2052;-2.3962,-.7244,.7007;-2.2194,-2.8399,.1022;-1.0148,1.3014,.5297;-2.0708,.5334,1.3284;.2701,.5083,.4441;.6722,-.1888,-.6891;1.0862,.4219,1.5699;-3.2761,-.9109,-.3304;-1.7774,-1.9079,.9055;-.0319,3.465,.5026;1.8366,-.9444,-.7149;2.2505,-.3238,1.5788;2.6138,-1.0036,.4269;-3.158,-2.2224,-.6785;-.6637,3.908,-.7788;-.1228,3.6958,-1.9718;-1.41,1.4779,-.4761;-1.7206,.3372,2.3425;-2.9783,1.1316,1.4037;.8063,.9534,2.4706;-3.8975,-.1154,-.7071;-1.0281,-2.0393,1.6715;.081,4.3113,1.1826;.9711,3.0662,.3107;2.1259,-1.4762,-1.6105;2.8596,-.3754,2.4702;-3.7016,-2.7531,-1.4442;-1.6173,4.4214,-.6988;-.6008,4.0352,-2.8817;.8225,3.1774,-2.0842; 0.000000 5.341686 0.000000 4.318422 6.674683 0.000000 3.585500 6.579785 3.639438 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3.242590 3.633533 4.522833 4.405466 3.671045 6.260175 6.517021 0.000000 4.321539 5.875875 2.091639 5.134073 6.786541 2.691093 4.099831 2.654447 3.438957 2.883500 5.924506 5.764274 1.095210 4.232787 3.782445 4.354483 6.862075 2.147209 2.623801 3.020028 4.316075 4.530397 2.957234 5.966006 5.675323 1.774317 0.000000 2.813504 2.863953 5.751568 5.223058 4.988993 4.727227 5.553499 3.419894 2.156458 3.862425 5.696686 4.757242 5.804636 1.081289 3.408412 2.154915 5.555685 6.077582 5.559523 4.764788 5.832866 6.522235 4.945821 6.346497 4.647307 6.775428 5.081942 0.000000 5.625212 2.876325 4.893896 5.644368 6.256960 4.669828 5.188797 3.419874 3.860455 2.153751 6.867978 5.239030 5.178535 3.406467 1.082073 2.155781 7.168123 6.383997 6.627353 5.526654 4.668199 6.159500 2.473479 7.549716 4.413025 5.606308 4.410694 4.301938 0.000000 4.423682 8.215304 6.600248 3.247026 2.156844 5.279378 4.628825 5.549630 5.227920 6.578432 2.202527 3.175487 7.550633 6.008277 7.230815 6.957514 1.078712 7.418112 7.477478 4.932740 5.309415 4.897789 7.089792 2.761372 4.191880 8.482011 7.752549 6.117755 8.134898 0.000000 4.970621 8.578706 2.818551 5.446996 7.379273 3.433483 4.465766 4.482914 5.120004 5.324750 5.649284 6.584496 2.207509 6.341433 6.505310 6.926733 6.864627 1.087941 2.103692 2.977320 5.150844 4.198616 5.281490 5.126433 6.951019 2.536642 3.097576 6.998342 7.264558 7.546893 0.000000 4.229715 8.144314 4.389497 6.290908 7.712691 4.414639 5.730445 4.881444 4.851525 5.916726 6.267606 7.186436 3.489447 5.839548 6.760651 6.707078 7.180390 2.114637 1.085142 3.648434 6.535647 5.778527 6.286391 5.847182 7.614212 4.155183 3.706429 6.156648 7.650020 7.675543 2.454613 0.000000 3.535505 6.419545 3.752736 5.834838 7.143166 3.720254 5.231264 3.662190 3.581039 4.492189 6.147323 6.482867 2.739842 4.350283 5.134686 5.054030 6.942649 2.110488 1.086531 3.292425 5.837583 5.595364 4.983236 6.033830 6.684373 3.555924 2.410516 4.754770 5.985004 7.587428 3.077417 1.851506 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,.2448,2.1604;4.6211,.353,.0623;-1.539,-1.9104,-1.4532;-1.8912,1.6864,-.8239;-1.0536,3.5851,-.0251;-1.3127,-.7212,-.6936;-1.9506,.4077,-1.52;.1669,-.4709,-.4531;.6912,-.0288,.7631;1.0661,-.6492,-1.5106;-2.7676,2.1246,.149;-.8731,2.5892,-.8748;-1.1554,-3.133,-.7802;2.0501,.2269,.9387;2.4263,-.4064,-1.3738;2.8995,.0328,-.1413;-2.2427,3.2965,.6219;-1.9609,-3.3827,.4608;-1.4314,-3.4259,1.6816;-1.8375,-.789,.2612;-1.4364,.5058,-2.4765;-2.9954,.1613,-1.7075;.6818,-.9928,-2.4635;-3.6581,1.5714,.3986;-.0423,2.4739,-1.5532;-1.3324,-3.9141,-1.5225;-.0852,-3.1116,-.5485;2.4284,.5699,1.8918;3.1022,-.5528,-2.206;-2.6481,3.9458,1.3819;-3.0313,-3.5159,.3186;-2.0383,-3.614,2.5613;-.3669,-3.2761,1.8399; 0.3458097 0.2680003 0.1998578 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.34D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.15D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 -1.15865776e+00 -2.23519956e+00 -8.48626744e-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 -0.007502442 -0.000231305 -0.013369179 0.013054496 -0.008409910 -0.000145642 -0.005310844 0.003969121 0.011634523 -0.000792304 0.003511668 0.003130443 0.002686555 -0.015575476 -0.003164004 -0.002755389 -0.008312842 -0.005927785 -0.002989529 0.004992720 0.006216192 0.000495960 0.001632911 0.000929658 0.003988142 -0.000147629 0.005492875 0.000133361 0.001504340 0.004465774 -0.008174496 0.004675479 -0.006018367 0.011790423 -0.000363457 0.014194396 0.008205070 0.009336229 -0.003638770 0.001672078 -0.002531841 -0.004337291 0.001808389 0.000701817 0.004586432 -0.006661606 0.004153876 -0.000017169 -0.009508010 -0.003237783 -0.011076660 -0.001231482 0.002219540 -0.000207681 0.001285244 -0.000212537 -0.003930920 0.000455844 0.000375593 0.001752971 0.001833477 0.000407215 -0.000338185 -0.000177407 0.001207447 -0.001019631 -0.001540122 0.000783812 -0.000205632 0.000391100 0.000618986 0.000213810 0.000043076 0.001114657 -0.000303106 -0.000919724 0.000363875 0.001313455 -0.000259917 -0.001768630 0.000238472 0.000000840 -0.000237122 -0.000392595 0.001029813 -0.000304757 0.000484281 -0.000140510 -0.000047827 -0.000375881 -0.001440535 0.000191945 0.001027333 -0.000986031 0.000725503 -0.001666394 0.001516482 -0.001105618 0.000454276 0.015575476 0.004738553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.29834416715 -1647.29889143964 -0.000547272484 -1647.29889438466 -0.000002945025 -1647.29889669838 -0.000002313720 -1647.29889695284 -0.000000254460 -1647.29889698127 -0.000000028426 -1647.29889698405 -0.000000002784 -1647.29889698438 -0.000000000332 -1647.29889698436 0.000000000025 -1647.29889698433 0.000000000031 -1647.29889698435 -0.000000000025 -1647.29889698 11 1.641979695734e+03 -7.266928056396e+03 2.283055613022e+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) PT178407.600S 2021-11-22T23:56:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.170590 0.377259 -0.106327 0.170748 -0.265340 -0.423661 -0.662053 0.317258 -0.307142 -0.404644 -0.105150 -0.239063 -0.371003 0.170704 -0.837625 0.507237 -0.240096 0.123880 -0.453855 0.189134 0.233771 0.226144 0.181457 0.174626 0.188313 0.184475 0.171667 0.197889 0.186346 0.158710 0.157438 0.165754 0.162557 -0.00000 -101.56371 -101.56137 -19.14136 -14.37454 -14.30221 -10.25292 -10.25087 -10.23911 -10.22338 -10.21908 -10.21757 -10.20279 -10.20005 -10.19600 -10.19369 -10.19295 -10.18420 -10.17516 -10.16844 -9.47828 -9.47640 -7.24279 -7.24090 -7.23320 -7.23280 -7.23125 -7.23085 -1.04745 -1.02390 -0.91644 -0.89323 -0.88105 -0.83759 -0.79999 -0.77821 -0.75877 -0.74907 -0.73313 -0.68557 -0.64875 -0.62685 -0.60393 -0.59623 -0.57594 -0.56377 -0.54034 -0.52494 -0.51299 -0.49765 -0.47703 -0.47156 -0.46225 -0.45806 -0.44558 -0.44391 -0.43522 -0.42920 -0.42313 -0.41684 -0.41147 -0.40344 -0.38727 -0.37999 -0.37602 -0.37085 -0.35804 -0.33253 -0.33019 -0.32864 -0.32360 -0.28873 -0.28418 -0.27987 -0.27607 -0.26792 -0.25743 -0.23633 -0.03954 -0.03418 -0.01351 -0.00890 0.00401 0.00618 0.01245 0.02116 0.02492 0.02619 0.03418 0.03617 0.04017 0.04108 0.04269 0.04845 0.05370 0.05905 0.06168 0.06805 0.06980 0.07322 0.07793 0.08119 0.08697 0.08914 0.09590 0.10254 0.10312 0.10614 0.10874 0.11188 0.11411 0.11649 0.12028 0.12852 0.13206 0.13382 0.13699 0.13842 0.14344 0.14487 0.15176 0.15533 0.16148 0.16515 0.16931 0.17090 0.17223 0.17435 0.17723 0.18268 0.18705 0.19065 0.19272 0.19371 0.19642 0.19860 0.20280 0.20480 0.20988 0.21301 0.21723 0.21843 0.22157 0.22295 0.22492 0.22890 0.23006 0.23522 0.23642 0.23738 0.24016 0.24322 0.24800 0.25115 0.25845 0.26127 0.26298 0.26854 0.27070 0.27228 0.27665 0.27974 0.28437 0.29076 0.29357 0.29759 0.30333 0.30454 0.30590 0.31269 0.32027 0.32361 0.33114 0.33268 0.33667 0.34078 0.34981 0.35669 0.36229 0.36346 0.37038 0.38286 0.40357 0.40634 0.41555 0.41842 0.42656 0.43289 0.44421 0.44629 0.46018 0.46683 0.46987 0.47527 0.48307 0.48929 0.49436 0.50363 0.51385 0.52260 0.52810 0.53485 0.54409 0.55269 0.56443 0.57352 0.58482 0.59066 0.59934 0.60709 0.61441 0.61726 0.62086 0.63224 0.63739 0.64566 0.64979 0.65349 0.65377 0.66460 0.66504 0.66909 0.67896 0.68346 0.68813 0.69781 0.70114 0.70457 0.70731 0.70848 0.71429 0.72300 0.72711 0.73025 0.73471 0.73780 0.74644 0.75255 0.76175 0.77000 0.77261 0.77964 0.79092 0.79687 0.81050 0.81263 0.82272 0.82730 0.84011 0.85722 0.86197 0.86340 0.86643 0.87215 0.87957 0.88746 0.89457 0.90533 0.90987 0.91217 0.91981 0.93045 0.93682 0.94829 0.95193 0.96237 0.96581 0.97141 0.97700 0.98185 1.00080 1.01086 1.01667 1.02531 1.03953 1.04526 1.05847 1.06909 1.08429 1.09099 1.10310 1.11206 1.12287 1.13403 1.14630 1.15088 1.17885 1.18770 1.19212 1.20081 1.20269 1.21674 1.23870 1.24178 1.25505 1.26676 1.27138 1.29398 1.30936 1.32256 1.33479 1.34884 1.36045 1.37856 1.39626 1.42233 1.44347 1.46039 1.46769 1.48347 1.49689 1.51077 1.52145 1.53111 1.53787 1.54927 1.56886 1.57989 1.58135 1.58640 1.59837 1.61163 1.61854 1.62264 1.63039 1.65378 1.65661 1.66678 1.67277 1.68772 1.69449 1.70473 1.70983 1.71834 1.72818 1.73877 1.74860 1.75833 1.76389 1.77059 1.77635 1.78228 1.79502 1.81073 1.81590 1.82458 1.86391 1.86669 1.87286 1.88410 1.89473 1.89612 1.91110 1.93771 1.94192 1.95507 1.95788 1.97714 1.98459 1.98995 2.01084 2.02179 2.02641 2.05421 2.06293 2.06468 2.08402 2.08962 2.10807 2.12211 2.13582 2.15387 2.18491 2.20177 2.22346 2.23032 2.24128 2.24796 2.25321 2.27040 2.27277 2.28492 2.29460 2.31272 2.33867 2.34196 2.34799 2.37235 2.37726 2.40813 2.43267 2.44267 2.45416 2.47042 2.49627 2.51983 2.52848 2.53884 2.54165 2.54822 2.55843 2.57643 2.59158 2.59399 2.60074 2.62141 2.63819 2.65006 2.65398 2.66866 2.69417 2.70192 2.71439 2.72628 2.73562 2.74571 2.75035 2.75701 2.76423 2.77502 2.79725 2.80271 2.81114 2.82278 2.83961 2.84162 2.85997 2.87142 2.87995 2.88481 2.89406 2.91675 2.93169 2.93635 2.95301 2.96141 2.96953 2.99061 3.00260 3.01220 3.02715 3.04004 3.08711 3.10183 3.13106 3.15520 3.16874 3.19287 3.20636 3.23023 3.24154 3.28669 3.30354 3.34966 3.38233 3.41161 3.42620 3.49992 3.54776 3.56811 3.59204 3.62933 3.64093 3.66002 3.74529 3.77542 3.79566 3.83897 3.84629 3.86203 3.87015 3.93258 3.97213 3.99513 4.02734 4.05631 4.09203 4.11530 4.15889 4.23293 4.30349 4.37522 4.50876 4.76927 4.82975 4.99188 5.15330 5.26712 5.41794 5.67284 9.77587 9.85759 23.51191 23.76415 23.81426 23.83243 23.89045 23.89513 23.90784 23.95391 23.95707 24.04890 24.07202 24.15778 24.17251 24.27443 25.84047 26.10791 26.12025 26.37090 26.61541 26.88890 35.51617 35.67129 49.95867 215.76853 215.86681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.147900 0.385382 -0.130566 0.173571 -0.275288 -0.454400 -0.694468 0.350879 -0.301420 -0.382260 -0.104413 -0.234802 -0.365185 0.187470 -0.881691 0.533446 -0.236288 0.133753 -0.464553 0.190907 0.234232 0.227254 0.185490 0.176631 0.191510 0.186288 0.175881 0.201063 0.189766 0.163052 0.158661 0.167807 0.164386 -0.00000 -8.55099554e-01 -2.41545765e+00 -8.82508399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1734 -6.1395 -2.2431 6.8883 -122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116 7.2565 -18.0406 10.7841 1.6645 -4.1677 -1.0116 -66.6746 -118.4665 -9.1218 7.8682 -5.0960 6.6368 10.5269 0.4668 5.6083 1.7348 -3780.1387 -3485.5564 -1127.7601 19.4874 -32.5159 92.4384 88.6829 -25.2135 -4.7717 -1124.4097 -781.1644 -663.9583 29.1755 -43.5150 -6.0982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1647.298897 4.205E-9 4.775E-6 1.8509395,-10.4385956,8.5876561,-6.8599523,2.7305111,-0.8721404 C01 [X(C14H14Cl2N2O1)] 0.0016423 2.6210317 0.6889426 -0.000006570 0.000004907 0.000000513 -0.000001689 -0.000003394 -0.000011038 -0.000000927 0.000000224 0.000003640 0.000013511 -0.000000692 -0.000000290 -0.000007658 0.000007833 -0.000000625 -0.000005179 -0.000011516 -0.000001974 0.000003174 0.000001709 0.000007293 0.000004652 -0.000004145 -0.000000148 0.000008277 -0.000000289 0.000006504 0.000003296 -0.000006299 -0.000005576 -0.000005212 -0.000006795 0.000011331 -0.000004343 0.000001681 0.000000201 0.000010129 0.000001625 0.000004124 -0.000004905 0.000002212 -0.000003638 0.000000266 -0.000003404 -0.000008451 -0.000010001 0.000004447 -0.000006410 -0.000000710 0.000008009 -0.000005424 -0.000000415 0.000003569 -0.000000262 -0.000001728 0.000001815 0.000006007 -0.000000621 0.000001602 0.000002714 0.000005011 -0.000005810 0.000002134 0.000001256 -0.000002303 -0.000001738 0.000003868 -0.000003468 -0.000003434 -0.000001076 0.000001584 0.000005720 0.000001740 -0.000002240 -0.000001739 0.000003388 -0.000001541 0.000000089 0.000001742 0.000004043 -0.000000669 -0.000004363 0.000000116 -0.000006483 0.000004320 -0.000004028 -0.000007083 -0.000004478 0.000002844 0.000001481 0.000001489 0.000002572 0.000006154 -0.000004115 0.000002287 0.000005414 -0.000002128 0.000002844 0.000001662 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.294,-.1725,-2.1749;4.1613,-1.8596,.3673;-.8794,2.5271,1.2132;-2.4438,-.7544,.7215;-2.2837,-2.8805,.0904;-1.0395,1.2805,.5329;-2.0919,.5125,1.3495;.2671,.5099,.4391;.6816,-.1781,-.7029;1.0965,.4407,1.5642;-3.3501,-.9294,-.3053;-1.8192,-1.9503,.906;-.0411,3.4832,.5218;1.8693,-.9064,-.7429;2.2874,-.2731,1.5624;2.6564,-.9418,.3993;-3.2453,-2.243,-.6741;-.6186,3.9054,-.7971;-.0263,3.6682,-1.9657;-1.4394,1.456,-.4675;-1.7127,.3126,2.3522;-2.991,1.123,1.4302;.7955,.9679,2.4616;-3.9665,-.1195,-.6598;-1.0501,-2.0829,1.6508;.021,4.3303,1.2082;.9647,3.0706,.3891;2.165,-1.4309,-1.641;2.9128,-.3108,2.4447;-3.8022,-2.7642,-1.4369;-1.5786,4.4157,-.7587;-.4651,3.9904,-2.9044;.9235,3.1432,-2.02; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization imazalil CONF4 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.294,-.1725,-2.1749;4.1613,-1.8596,.3673;-.8794,2.5271,1.2132;-2.4438,-.7544,.7215;-2.2837,-2.8805,.0904;-1.0395,1.2805,.5329;-2.0919,.5125,1.3495;.2671,.5099,.4391;.6816,-.1781,-.7029;1.0965,.4407,1.5642;-3.3501,-.9294,-.3053;-1.8192,-1.9503,.906;-.0411,3.4832,.5218;1.8693,-.9064,-.7429;2.2874,-.2731,1.5624;2.6564,-.9418,.3993;-3.2453,-2.243,-.6741;-.6186,3.9054,-.7971;-.0263,3.6682,-1.9657;-1.4394,1.456,-.4675;-1.7127,.3126,2.3522;-2.991,1.123,1.4302;.7955,.9679,2.4616;-3.9665,-.1195,-.6598;-1.0501,-2.0829,1.6508;.021,4.3303,1.2082;.9647,3.0706,.3891;2.165,-1.4309,-1.641;2.9128,-.3108,2.4447;-3.8022,-2.7642,-1.4369;-1.5786,4.4157,-.7587;-.4651,3.9904,-2.9044;.9235,3.1432,-2.02; Optimization imazalil CONF4 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/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7659 1.763 1.4291 1.4473 1.4572 1.3808 1.3617 1.3215 1.3841 1.5375 1.5198 1.0916 1.0905 1.0898 1.3961 1.3995 1.3939 1.3885 1.0834 1.3683 1.0777 1.0788 1.5004 1.092 1.0952 1.3876 1.0813 1.3914 1.0821 1.0787 1.3315 1.0879 1.0851 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -173.0094 65.6604 -56.6434 63.5552 -176.2823 -60.2697 -82.2794 156.1263 37.9263 88.1863 -33.408 -151.608 173.2222 -6.9595 1.224 -178.9577 -173.3421 7.4159 -1.3818 179.3763 0.9239 -179.8733 -0.11 -179.9559 175.6845 -63.4612 55.6408 -62.6915 58.1628 177.2648 58.4568 179.3111 -61.5869 -138.5216 43.5075 103.9982 -73.9727 -16.3149 165.7142 1.4134 -178.1568 179.4179 -0.1522 178.3262 -1.9661 0.2232 179.9309 -179.5056 0.3299 0.0825 179.9181 -0.2209 179.9178 -179.9264 0.2124 -0.7048 179.1291 179.5053 -0.6608 -116.8587 62.2022 126.9122 -54.0269 6.5574 -174.3817 179.9365 -0.0769 0.1017 -179.9118 -179.8692 0.1443 -0.0079 -179.9943 -179.6604 0.1752 1.3177 -178.8466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00235 0.00307 0.00415 0.00621 0.00701 0.00902 0.01138 0.01183 0.01554 0.01687 0.01702 0.01831 0.02009 0.02024 0.02323 0.02478 0.02532 0.02682 0.02956 0.03157 0.03257 0.04137 0.04369 0.05071 0.05327 0.05538 0.05843 0.06234 0.06854 0.07314 0.07591 0.08273 0.09987 0.10075 0.10315 0.10729 0.11034 0.11243 0.11779 0.11911 0.12289 0.12444 0.12610 0.14039 0.15086 0.15333 0.16578 0.17016 0.17935 0.18509 0.19007 0.19550 0.20400 0.22628 0.23002 0.24032 0.24375 0.24538 0.24659 0.25332 0.25799 0.27927 0.29538 0.31284 0.31687 0.32860 0.33003 0.34025 0.34321 0.34620 0.34905 0.35042 0.35286 0.35485 0.35617 0.36194 0.36276 0.36486 0.37041 0.37195 0.37400 0.39535 0.40428 0.41599 0.43392 0.44205 0.45585 0.45952 0.46446 0.49334 0.50884 0.56377 0.62273 Angle between quadratic step and forces= 76.66 degrees. 1 2 0.00079426 0.00000027 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.33715 3.33151 2.70068 2.73508 2.75363 2.60925 2.57330 2.49723 2.61554 2.90553 2.87201 2.06289 2.06068 2.05940 2.63832 2.64477 2.63403 2.62382 2.04733 2.58580 2.03656 2.03864 2.83534 2.06360 2.06965 2.62215 2.04334 2.62940 2.04482 2.03847 2.51609 2.05591 2.05062 2.05325 1.99739 2.20093 2.20732 1.86555 1.83468 1.83338 1.95552 1.91459 1.94768 1.89261 1.91756 1.95052 1.89746 1.89619 1.91975 1.90102 1.89810 2.15986 2.07707 2.04574 2.11321 2.03592 2.13403 2.13254 2.06822 2.08241 1.84609 2.12318 2.31391 1.95345 2.12759 2.20205 1.96374 1.81846 1.91865 1.93492 1.93147 1.89247 2.06360 2.10635 2.11324 2.06650 2.10887 2.10781 2.07434 2.08489 2.12395 1.92470 2.12548 2.23301 2.15343 2.02702 2.10261 2.12526 2.11615 2.04177 -3.01958 1.14599 -0.98861 1.10925 -3.07671 -1.05191 -1.43605 2.72492 0.66194 1.53914 -0.58308 -2.64606 3.02330 -0.12147 0.02136 -3.12340 -3.02539 0.12943 -0.02412 3.13071 0.01613 -3.13938 -0.00192 -3.14082 3.06627 -1.10761 0.97111 -1.09417 1.01513 3.09385 1.02026 3.12957 -1.07489 -2.41766 0.75935 1.81511 -1.29107 -0.28475 2.89226 0.02467 -3.10942 3.13143 -0.00266 3.11238 -0.03432 0.00390 3.14039 -3.13296 0.00576 0.00144 3.14016 -0.00386 3.14016 -3.14031 0.00371 -0.01230 3.12639 3.13296 -0.01153 -2.03957 1.08563 2.21504 -0.94295 0.11445 -3.04354 3.14048 -0.00134 0.00177 -3.14005 -3.13931 0.00252 -0.00014 -3.14149 -3.13567 0.00306 0.02300 -3.12146 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00009 -0.00011 -0.00011 -0.00031 -0.00033 -0.00032 -0.00038 -0.00045 -0.00050 -0.00020 -0.00027 -0.00032 0.00009 0.00014 -0.00007 -0.00002 -0.00010 -0.00010 0.00005 0.00005 0.00000 -0.00000 -0.00005 0.00001 -0.00067 -0.00063 -0.00052 -0.00063 -0.00060 -0.00048 -0.00065 -0.00062 -0.00050 -0.00020 -0.00017 -0.00026 -0.00023 -0.00022 -0.00019 0.00001 0.00006 -0.00002 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00000 -0.00001 0.00008 0.00001 0.00002 -0.00005 0.00014 0.00011 0.00015 0.00013 0.00017 0.00015 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 0.00005 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00001 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-0.00065 -0.00062 -0.00050 -0.00020 -0.00017 -0.00026 -0.00023 -0.00022 -0.00019 0.00001 0.00006 -0.00002 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00000 -0.00001 0.00008 0.00001 0.00002 -0.00005 0.00014 0.00011 0.00015 0.00013 0.00017 0.00015 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 0.00005 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 3.33715 3.33152 2.70070 2.73511 2.75364 2.60925 2.57328 2.49723 2.61553 2.90552 2.87200 2.06288 2.06068 2.05940 2.63831 2.64475 2.63400 2.62381 2.04733 2.58578 2.03656 2.03865 2.83534 2.06359 2.06964 2.62214 2.04334 2.62939 2.04482 2.03847 2.51609 2.05591 2.05062 2.05324 1.99742 2.20086 2.20741 1.86554 1.83470 1.83343 1.95553 1.91456 1.94766 1.89259 1.91757 1.95047 1.89748 1.89611 1.91982 1.90099 1.89818 2.15983 2.07709 2.04575 2.11318 2.03594 2.13404 2.13253 2.06821 2.08243 1.84610 2.12317 2.31391 1.95345 2.12760 2.20205 1.96375 1.81846 1.91868 1.93491 1.93146 1.89247 2.06357 2.10636 2.11325 2.06649 2.10888 2.10781 2.07433 2.08489 2.12397 1.92468 2.12547 2.23303 2.15341 2.02704 2.10262 2.12526 2.11614 2.04178 -3.01968 1.14589 -0.98872 1.10893 -3.07704 -1.05222 -1.43642 2.72447 0.66144 1.53895 -0.58335 -2.64638 3.02338 -0.12133 0.02129 -3.12343 -3.02549 0.12934 -0.02407 3.13076 0.01613 -3.13938 -0.00197 -3.14081 3.06560 -1.10824 0.97060 -1.09481 1.01453 3.09337 1.01961 3.12895 -1.07540 -2.41786 0.75918 1.81485 -1.29130 -0.28497 2.89207 0.02468 -3.10936 3.13141 -0.00263 3.11235 -0.03437 0.00390 3.14036 -3.13295 0.00575 0.00141 3.14011 -0.00388 3.14012 -3.14031 0.00370 -0.01222 3.12640 3.13298 -0.01158 -2.03943 1.08575 2.21519 -0.94282 0.11462 -3.04339 3.14048 -0.00134 0.00179 -3.14003 -3.13927 0.00254 -0.00009 -3.14146 -3.13572 0.00301 0.02297 -3.12148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003132 0.000794 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.091934e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1694.6267404505 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 -0.0407898117 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.399941 0.000000 4.371379 6.735494 0.000000 3.653650 6.706311 3.668411 0.000000 4.052642 6.531259 5.698692 2.223608 0.000000 3.162099 6.077502 1.429137 2.479565 4.365521 0.000000 4.015309 6.759747 2.355252 1.457157 3.624226 1.537541 0.000000 2.759199 4.559019 2.445923 3.004558 4.257172 1.519800 2.528593 0.000000 1.765941 4.010174 3.664111 3.482694 4.089697 2.572303 3.518726 1.396141 0.000000 4.036161 4.014607 2.894866 3.830461 4.962754 2.516230 3.196435 1.399550 2.386424 0.000000 3.661659 7.598654 4.511974 1.380758 2.258486 3.305330 2.530006 3.963619 4.120345 5.014514 0.000000 3.870262 6.005473 4.585265 1.361732 1.321476 3.344405 2.517242 3.259406 3.461743 3.827795 2.203002 0.000000 4.549718 6.799265 1.447340 4.875441 6.761098 2.418459 3.703458 2.990354 3.927740 3.411393 5.577169 5.729949 0.000000 2.696209 2.719231 4.813561 4.557488 4.673243 3.856358 4.699222 2.443384 1.393866 2.781144 5.237818 4.173034 4.951579 0.000000 4.543273 2.730679 4.241660 4.829412 5.464481 3.813394 4.454309 2.440645 2.778382 1.388463 5.975045 4.484251 4.540385 2.426959 0.000000 3.990455 1.762961 5.019698 5.113852 5.315942 4.314668 5.056134 2.796068 2.387108 2.387829 6.047778 4.615811 5.183874 1.387584 1.391418 0.000000 3.905011 7.489299 5.649136 2.192263 1.384083 4.328619 3.608066 4.599413 4.436778 5.573496 1.368346 2.148521 6.669769 5.286827 6.284369 6.138072 0.000000 4.316529 7.578790 2.451332 5.229856 7.043388 2.972620 4.276716 3.720439 4.286471 4.530049 5.574832 6.215429 1.500397 5.417201 5.609994 5.970948 6.687089 0.000000 3.855626 7.316775 3.483592 5.711820 7.225602 3.601550 5.021535 3.980405 4.109662 4.913027 5.911237 6.559657 2.494469 5.100553 5.773637 5.834574 6.853599 1.331459 0.000000 2.622708 6.561873 2.070215 2.703375 4.453003 1.091633 2.148823 2.151546 2.687764 3.404388 3.060563 3.692359 2.654015 4.074864 4.582556 4.824603 4.121376 2.604274 3.022507 0.000000 4.768888 6.569817 2.625956 2.081388 3.954497 2.167872 1.090466 2.760204 3.912425 2.920459 3.359520 2.687676 4.024558 4.888407 4.119212 4.947400 4.247172 4.901363 5.722625 3.054968 0.000000 4.684917 7.821862 2.545122 2.079966 4.280609 2.153670 1.089787 3.460295 4.441949 4.146261 2.711728 3.330606 3.885563 5.697702 5.461556 6.100812 3.977744 4.281511 5.176888 2.473811 1.772248 0.000000 4.897363 4.869237 2.606670 4.060428 5.469393 2.680417 3.127448 2.139978 3.367518 1.083400 5.333080 4.215735 3.284736 3.864541 2.138813 3.370899 6.039048 4.609503 5.250531 3.716559 2.594677 3.927520 0.000000 3.973067 8.375205 4.476907 2.151637 3.319298 3.456828 2.819718 4.418938 4.648642 5.558252 1.077702 3.227085 5.457485 5.889227 6.638753 6.757298 2.242608 5.237133 5.619391 2.984143 3.786580 2.619793 5.796691 0.000000 4.342435 5.371767 4.633818 2.137946 2.143081 3.544249 2.812855 3.150536 3.488084 3.314210 3.232183 1.078804 5.768339 3.954304 3.797623 4.075114 3.201513 6.483645 6.870358 4.142712 2.582534 3.754122 3.656596 4.206977 0.000000 5.640820 7.494260 2.015485 5.671496 7.652244 3.298782 4.365709 3.904760 4.941028 4.051195 6.428022 6.551597 1.092008 5.886084 5.143307 5.949337 7.577532 2.147247 3.242590 3.633533 4.522833 4.405466 3.671045 6.260175 6.517021 0.000000 4.321539 5.875875 2.091639 5.134073 6.786541 2.691093 4.099831 2.654447 3.438957 2.883500 5.924506 5.764274 1.095210 4.232787 3.782445 4.354483 6.862075 2.147209 2.623801 3.020028 4.316075 4.530397 2.957234 5.966006 5.675323 1.774317 0.000000 2.813504 2.863953 5.751568 5.223058 4.988993 4.727227 5.553499 3.419894 2.156458 3.862425 5.696686 4.757242 5.804636 1.081289 3.408412 2.154915 5.555685 6.077582 5.559523 4.764788 5.832866 6.522235 4.945821 6.346497 4.647307 6.775428 5.081942 0.000000 5.625212 2.876325 4.893896 5.644368 6.256960 4.669828 5.188797 3.419874 3.860455 2.153751 6.867978 5.239030 5.178535 3.406467 1.082073 2.155781 7.168123 6.383997 6.627353 5.526654 4.668199 6.159500 2.473479 7.549716 4.413025 5.606308 4.410694 4.301938 0.000000 4.423682 8.215304 6.600248 3.247026 2.156844 5.279378 4.628825 5.549630 5.227920 6.578432 2.202527 3.175487 7.550633 6.008277 7.230815 6.957514 1.078712 7.418112 7.477478 4.932740 5.309415 4.897789 7.089792 2.761372 4.191880 8.482011 7.752549 6.117755 8.134898 0.000000 4.970621 8.578706 2.818551 5.446996 7.379273 3.433483 4.465766 4.482914 5.120004 5.324750 5.649284 6.584496 2.207509 6.341433 6.505310 6.926733 6.864627 1.087941 2.103692 2.977320 5.150844 4.198616 5.281490 5.126433 6.951019 2.536642 3.097576 6.998342 7.264558 7.546893 0.000000 4.229715 8.144314 4.389497 6.290908 7.712691 4.414639 5.730445 4.881444 4.851525 5.916726 6.267606 7.186436 3.489447 5.839548 6.760651 6.707078 7.180390 2.114637 1.085142 3.648434 6.535647 5.778527 6.286391 5.847182 7.614212 4.155183 3.706429 6.156648 7.650020 7.675543 2.454613 0.000000 3.535505 6.419545 3.752736 5.834838 7.143166 3.720254 5.231264 3.662190 3.581039 4.492189 6.147323 6.482867 2.739842 4.350283 5.134686 5.054030 6.942649 2.110488 1.086531 3.292425 5.837583 5.595364 4.983236 6.033830 6.684373 3.555924 2.410516 4.754770 5.985004 7.587428 3.077417 1.851506 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,.2448,2.1604;4.6211,.353,.0623;-1.539,-1.9104,-1.4532;-1.8912,1.6864,-.8239;-1.0536,3.5851,-.0251;-1.3127,-.7212,-.6936;-1.9506,.4077,-1.52;.1669,-.4709,-.4531;.6912,-.0288,.7631;1.0661,-.6492,-1.5106;-2.7676,2.1246,.149;-.8731,2.5892,-.8748;-1.1554,-3.133,-.7802;2.0501,.2269,.9387;2.4263,-.4064,-1.3738;2.8995,.0328,-.1413;-2.2427,3.2965,.6219;-1.9609,-3.3827,.4608;-1.4314,-3.4259,1.6816;-1.8375,-.789,.2612;-1.4364,.5058,-2.4765;-2.9954,.1613,-1.7075;.6818,-.9928,-2.4635;-3.6581,1.5714,.3986;-.0423,2.4739,-1.5532;-1.3324,-3.9141,-1.5225;-.0852,-3.1116,-.5485;2.4284,.5699,1.8918;3.1022,-.5528,-2.206;-2.6481,3.9458,1.3819;-3.0313,-3.5159,.3186;-2.0383,-3.614,2.5613;-.3669,-3.2761,1.8399; 0.3458097 0.2680003 0.1998578 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.34D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.15D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29889698425 -1647.29889698 1 1.641979695745e+03 -7.266928056436e+03 2.283055613050e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 10178 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= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.35D+02 6.84D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.46D+01 9.83D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.23D-01 5.83D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.34D-03 3.77D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.48D-06 2.33D-04. 93 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.00D-08 1.09D-05. 46 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.57D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.23D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.421 19.072 241.517 -13.090 29.223 298.372 345.092 23.881 248.774 -13.298 36.300 327.605 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61419.100S 2021-11-23T01:00:34.000 -101.56371 -101.56137 -19.14136 -14.37454 -14.30221 -10.25292 -10.25087 -10.23911 -10.22338 -10.21908 -10.21757 -10.20279 -10.20005 -10.19600 -10.19369 -10.19295 -10.18420 -10.17516 -10.16844 -9.47828 -9.47640 -7.24279 -7.24090 -7.23320 -7.23280 -7.23125 -7.23085 -1.04745 -1.02390 -0.91644 -0.89323 -0.88105 -0.83759 -0.79999 -0.77821 -0.75877 -0.74907 -0.73313 -0.68557 -0.64875 -0.62685 -0.60393 -0.59623 -0.57594 -0.56377 -0.54034 -0.52494 -0.51299 -0.49765 -0.47703 -0.47156 -0.46225 -0.45806 -0.44558 -0.44391 -0.43522 -0.42920 -0.42313 -0.41684 -0.41147 -0.40344 -0.38727 -0.37999 -0.37602 -0.37085 -0.35804 -0.33253 -0.33019 -0.32864 -0.32360 -0.28873 -0.28418 -0.27987 -0.27607 -0.26792 -0.25743 -0.23633 -0.03954 -0.03418 -0.01351 -0.00890 0.00401 0.00618 0.01245 0.02116 0.02492 0.02619 0.03418 0.03617 0.04017 0.04108 0.04269 0.04845 0.05370 0.05905 0.06168 0.06805 0.06980 0.07322 0.07793 0.08119 0.08697 0.08914 0.09590 0.10254 0.10312 0.10614 0.10874 0.11188 0.11411 0.11649 0.12028 0.12852 0.13206 0.13382 0.13699 0.13842 0.14344 0.14487 0.15176 0.15533 0.16148 0.16515 0.16931 0.17090 0.17223 0.17435 0.17723 0.18268 0.18705 0.19065 0.19272 0.19371 0.19642 0.19860 0.20280 0.20480 0.20988 0.21301 0.21723 0.21843 0.22157 0.22295 0.22492 0.22890 0.23006 0.23522 0.23642 0.23738 0.24016 0.24322 0.24800 0.25115 0.25845 0.26127 0.26298 0.26854 0.27070 0.27228 0.27665 0.27974 0.28437 0.29076 0.29357 0.29759 0.30333 0.30454 0.30590 0.31269 0.32027 0.32361 0.33114 0.33268 0.33667 0.34078 0.34981 0.35669 0.36229 0.36346 0.37038 0.38286 0.40357 0.40634 0.41555 0.41842 0.42656 0.43289 0.44421 0.44629 0.46018 0.46683 0.46987 0.47527 0.48307 0.48929 0.49436 0.50363 0.51385 0.52260 0.52810 0.53485 0.54409 0.55269 0.56443 0.57352 0.58482 0.59066 0.59934 0.60709 0.61441 0.61726 0.62086 0.63224 0.63739 0.64566 0.64979 0.65349 0.65377 0.66460 0.66504 0.66909 0.67896 0.68346 0.68813 0.69781 0.70114 0.70457 0.70731 0.70848 0.71429 0.72300 0.72711 0.73025 0.73471 0.73780 0.74644 0.75255 0.76175 0.77000 0.77261 0.77964 0.79092 0.79687 0.81050 0.81263 0.82272 0.82730 0.84011 0.85722 0.86197 0.86340 0.86643 0.87215 0.87957 0.88746 0.89457 0.90533 0.90987 0.91217 0.91981 0.93045 0.93682 0.94829 0.95193 0.96237 0.96581 0.97141 0.97700 0.98185 1.00080 1.01086 1.01667 1.02531 1.03953 1.04526 1.05847 1.06909 1.08429 1.09099 1.10310 1.11206 1.12287 1.13403 1.14630 1.15088 1.17885 1.18770 1.19212 1.20081 1.20269 1.21674 1.23870 1.24178 1.25505 1.26676 1.27138 1.29398 1.30936 1.32256 1.33479 1.34884 1.36045 1.37856 1.39626 1.42233 1.44347 1.46039 1.46769 1.48347 1.49689 1.51077 1.52145 1.53111 1.53787 1.54927 1.56886 1.57989 1.58135 1.58640 1.59837 1.61163 1.61854 1.62264 1.63039 1.65378 1.65661 1.66678 1.67277 1.68772 1.69449 1.70473 1.70983 1.71834 1.72818 1.73877 1.74860 1.75833 1.76389 1.77059 1.77635 1.78228 1.79502 1.81073 1.81590 1.82458 1.86391 1.86669 1.87286 1.88410 1.89473 1.89612 1.91110 1.93771 1.94192 1.95507 1.95788 1.97714 1.98459 1.98995 2.01084 2.02179 2.02641 2.05421 2.06293 2.06468 2.08402 2.08962 2.10807 2.12211 2.13582 2.15387 2.18491 2.20177 2.22346 2.23032 2.24128 2.24796 2.25321 2.27040 2.27277 2.28492 2.29460 2.31272 2.33867 2.34196 2.34799 2.37235 2.37726 2.40813 2.43267 2.44267 2.45416 2.47042 2.49627 2.51983 2.52848 2.53884 2.54165 2.54822 2.55843 2.57643 2.59158 2.59399 2.60074 2.62141 2.63819 2.65006 2.65398 2.66866 2.69417 2.70192 2.71439 2.72628 2.73562 2.74571 2.75035 2.75701 2.76423 2.77502 2.79725 2.80271 2.81114 2.82278 2.83961 2.84162 2.85997 2.87142 2.87995 2.88481 2.89406 2.91675 2.93169 2.93635 2.95301 2.96141 2.96953 2.99061 3.00260 3.01220 3.02715 3.04004 3.08711 3.10183 3.13106 3.15520 3.16874 3.19287 3.20636 3.23023 3.24154 3.28669 3.30354 3.34966 3.38233 3.41161 3.42620 3.49992 3.54776 3.56811 3.59204 3.62933 3.64093 3.66002 3.74529 3.77542 3.79566 3.83897 3.84629 3.86203 3.87015 3.93258 3.97213 3.99513 4.02734 4.05631 4.09203 4.11530 4.15889 4.23293 4.30349 4.37522 4.50876 4.76927 4.82975 4.99188 5.15330 5.26712 5.41794 5.67284 9.77587 9.85759 23.51191 23.76415 23.81426 23.83243 23.89045 23.89513 23.90784 23.95391 23.95707 24.04890 24.07202 24.15778 24.17251 24.27443 25.84047 26.10791 26.12025 26.37090 26.61541 26.88890 35.51617 35.67129 49.95867 215.76853 215.86681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.147900 0.385382 -0.130566 0.173571 -0.275288 -0.454400 -0.694468 0.350879 -0.301420 -0.382260 -0.104413 -0.234802 -0.365185 0.187470 -0.881691 0.533446 -0.236288 0.133753 -0.464553 0.190907 0.234232 0.227254 0.185490 0.176631 0.191510 0.186288 0.175881 0.201063 0.189766 0.163052 0.158661 0.167807 0.164386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C 0.147900 0.385382 -0.130566 0.173571 -0.275288 -0.263492 -0.232982 0.350879 -0.301420 -0.196770 0.072218 -0.043292 -0.003015 0.388533 -0.691924 0.533446 -0.073236 0.292414 -0.132360 0.00000 -8.55099767e-01 -2.41545758e+00 -8.82508536e-01 3.26421152e+02 1.90717153e+01 2.41517126e+02 -1.30895968e+01 2.92229416e+01 2.98371756e+02 -8.4763 -2.8123 -0.0018 0.0001 0.0009 11.1357 18.8072 26.5565 44.6029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1728 26.5161 44.5821 54.4968 68.8572 85.1921 97.1261 130.3248 151.7839 167.3311 172.9408 178.4687 217.5122 318.9368 324.5148 337.3507 368.8182 392.1364 395.5051 418.5286 445.8033 455.4233 520.6384 543.0293 589.4231 640.0996 663.1797 672.4418 676.9234 713.5264 736.8413 748.2713 751.4785 818.2803 835.0958 838.1493 870.3241 881.8452 923.1641 924.7106 951.3587 973.7748 980.1729 980.8609 997.4179 1028.3111 1043.1219 1053.2169 1068.4362 1089.2363 1095.7590 1112.2092 1124.3861 1164.3569 1169.8650 1198.6772 1219.6066 1261.2708 1289.7535 1300.5622 1302.7841 1306.8930 1311.4281 1352.1922 1373.4063 1386.0923 1386.8461 1401.8196 1415.8432 1425.4997 1445.7588 1486.5346 1488.6401 1497.8082 1531.7790 1539.6501 1596.4716 1621.8095 1693.5322 3031.8498 3073.6478 3083.4433 3091.0001 3121.1420 3138.2920 3139.4447 3190.0459 3209.5140 3209.9378 3216.0068 3244.0400 3257.9301 3270.7907 8.1160 4.6015 6.5094 5.1958 4.3570 4.0431 3.3383 4.0421 5.0853 5.2095 5.4627 5.8036 8.9814 5.4280 4.6194 5.2047 3.1147 3.5331 3.4228 7.9143 2.3638 2.8495 4.4273 5.7381 3.2194 3.1854 5.7428 3.3188 2.0401 4.2505 3.9317 1.9237 1.9064 5.4562 1.4404 1.4281 1.4075 1.4454 5.0806 2.0163 2.2906 1.4168 1.4044 1.9852 2.1609 1.2086 4.9630 3.5073 4.7952 2.5077 1.6569 2.7752 1.9366 1.4317 1.9306 1.7727 2.0125 1.9300 1.4610 2.5002 1.4933 1.2795 1.8589 1.3039 6.1625 1.5639 1.2464 1.7358 2.3199 1.6632 1.1941 1.1759 1.1084 2.2826 2.6474 3.9725 7.0316 6.4054 4.6357 1.0625 1.0816 1.0619 1.1018 1.0590 1.1083 1.0933 1.0894 1.1161 1.0954 1.0938 1.0930 1.0980 1.1071 0.0014 0.0019 0.0076 0.0091 0.0122 0.0173 0.0186 0.0404 0.0690 0.0859 0.0963 0.1089 0.2504 0.3253 0.2866 0.3490 0.2496 0.3201 0.3155 0.8168 0.2768 0.3482 0.7071 0.9969 0.6590 0.7690 1.4881 0.8842 0.5508 1.2750 1.2577 0.6346 0.6343 2.1525 0.5918 0.5911 0.6282 0.6623 2.5510 1.0158 1.2215 0.7916 0.7950 1.1253 1.2666 0.7530 3.1817 2.2922 3.2251 1.7529 1.1721 2.0226 1.4425 1.1436 1.5567 1.5007 1.7637 1.8089 1.4319 2.4917 1.4932 1.2876 1.8837 1.4046 6.8487 1.7703 1.4124 2.0098 2.7400 1.9913 1.4706 1.5309 1.4472 3.0171 3.6599 5.5482 10.5591 9.9266 7.8335 5.7546 6.0204 5.9482 6.2023 6.0781 6.4312 6.3488 6.5315 6.7740 6.6500 6.6654 6.7772 6.8667 6.9779 1.6169 0.0963 0.6168 2.5891 0.7378 2.6381 1.3136 4.6152 2.6048 0.2931 1.2562 2.5618 0.8585 7.7427 2.7400 1.6617 1.0041 6.5051 13.8311 25.8446 10.3019 2.0597 6.2367 22.7478 26.2090 32.6012 0.9248 36.6169 37.6703 22.7241 3.4881 64.0217 25.8267 115.5909 34.5521 54.4148 0.5745 30.1615 11.3630 25.4923 66.4370 71.0554 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1647.298897 3.219E-9 4.774E-6 0.2555215 0.273293 -1647.025604 -1647.0246598 -1647.0922441 1.8509388,-10.4385953,8.5876565,-6.8599525,2.7305113,-0.8721396 C01 [X(C14H14Cl2N2O1)] 0.0016421 2.6210318 0.6889427 -0.4058965 0.025194 -0.4023401 0.0272329 -0.1115766 -0.0291168 -0.4729541 -0.0111956 -0.8187788 -0.9030854 0.4692818 -0.0255535 0.4884838 -0.3828202 -0.0106205 0.0054841 -0.0255908 -0.1496451 -0.8936438 -0.3624402 0.1178882 -0.0971957 -1.6257454 0.1939535 0.1267774 0.0042337 -0.8267896 -0.1959578 -0.1561604 0.0442959 -0.2014024 -0.949649 -0.2890092 0.0375522 -0.5078238 -0.4012464 -0.4788108 -0.0042045 0.0081328 -0.0600051 -0.9238467 -0.1282771 -0.0691933 -0.1598148 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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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.294,-.1725,-2.1749;4.1613,-1.8596,.3673;-.8794,2.5271,1.2132;-2.4438,-.7544,.7215;-2.2837,-2.8805,.0904;-1.0395,1.2805,.5329;-2.0919,.5125,1.3495;.2671,.5099,.4391;.6816,-.1781,-.7029;1.0965,.4407,1.5642;-3.3501,-.9294,-.3053;-1.8192,-1.9503,.906;-.0411,3.4832,.5218;1.8693,-.9064,-.7429;2.2874,-.2731,1.5624;2.6564,-.9418,.3993;-3.2453,-2.243,-.6741;-.6186,3.9054,-.7971;-.0263,3.6682,-1.9657;-1.4394,1.456,-.4675;-1.7127,.3126,2.3522;-2.991,1.123,1.4302;.7955,.9679,2.4616;-3.9665,-.1195,-.6598;-1.0501,-2.0829,1.6508;.021,4.3303,1.2082;.9647,3.0706,.3891;2.165,-1.4309,-1.641;2.9128,-.3108,2.4447;-3.8022,-2.7642,-1.4369;-1.5786,4.4157,-.7587;-.4651,3.9904,-2.9044;.9235,3.1432,-2.02; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF4/opt-b3ly #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 CONF4 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 1694.6267404505 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 -0.0407898117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399941 0.000000 4.371379 6.735494 0.000000 3.653650 6.706311 3.668411 0.000000 4.052642 6.531259 5.698692 2.223608 0.000000 3.162099 6.077502 1.429137 2.479565 4.365521 0.000000 4.015309 6.759747 2.355252 1.457157 3.624226 1.537541 0.000000 2.759199 4.559019 2.445923 3.004558 4.257172 1.519800 2.528593 0.000000 1.765941 4.010174 3.664111 3.482694 4.089697 2.572303 3.518726 1.396141 0.000000 4.036161 4.014607 2.894866 3.830461 4.962754 2.516230 3.196435 1.399550 2.386424 0.000000 3.661659 7.598654 4.511974 1.380758 2.258486 3.305330 2.530006 3.963619 4.120345 5.014514 0.000000 3.870262 6.005473 4.585265 1.361732 1.321476 3.344405 2.517242 3.259406 3.461743 3.827795 2.203002 0.000000 4.549718 6.799265 1.447340 4.875441 6.761098 2.418459 3.703458 2.990354 3.927740 3.411393 5.577169 5.729949 0.000000 2.696209 2.719231 4.813561 4.557488 4.673243 3.856358 4.699222 2.443384 1.393866 2.781144 5.237818 4.173034 4.951579 0.000000 4.543273 2.730679 4.241660 4.829412 5.464481 3.813394 4.454309 2.440645 2.778382 1.388463 5.975045 4.484251 4.540385 2.426959 0.000000 3.990455 1.762961 5.019698 5.113852 5.315942 4.314668 5.056134 2.796068 2.387108 2.387829 6.047778 4.615811 5.183874 1.387584 1.391418 0.000000 3.905011 7.489299 5.649136 2.192263 1.384083 4.328619 3.608066 4.599413 4.436778 5.573496 1.368346 2.148521 6.669769 5.286827 6.284369 6.138072 0.000000 4.316529 7.578790 2.451332 5.229856 7.043388 2.972620 4.276716 3.720439 4.286471 4.530049 5.574832 6.215429 1.500397 5.417201 5.609994 5.970948 6.687089 0.000000 3.855626 7.316775 3.483592 5.711820 7.225602 3.601550 5.021535 3.980405 4.109662 4.913027 5.911237 6.559657 2.494469 5.100553 5.773637 5.834574 6.853599 1.331459 0.000000 2.622708 6.561873 2.070215 2.703375 4.453003 1.091633 2.148823 2.151546 2.687764 3.404388 3.060563 3.692359 2.654015 4.074864 4.582556 4.824603 4.121376 2.604274 3.022507 0.000000 4.768888 6.569817 2.625956 2.081388 3.954497 2.167872 1.090466 2.760204 3.912425 2.920459 3.359520 2.687676 4.024558 4.888407 4.119212 4.947400 4.247172 4.901363 5.722625 3.054968 0.000000 4.684917 7.821862 2.545122 2.079966 4.280609 2.153670 1.089787 3.460295 4.441949 4.146261 2.711728 3.330606 3.885563 5.697702 5.461556 6.100812 3.977744 4.281511 5.176888 2.473811 1.772248 0.000000 4.897363 4.869237 2.606670 4.060428 5.469393 2.680417 3.127448 2.139978 3.367518 1.083400 5.333080 4.215735 3.284736 3.864541 2.138813 3.370899 6.039048 4.609503 5.250531 3.716559 2.594677 3.927520 0.000000 3.973067 8.375205 4.476907 2.151637 3.319298 3.456828 2.819718 4.418938 4.648642 5.558252 1.077702 3.227085 5.457485 5.889227 6.638753 6.757298 2.242608 5.237133 5.619391 2.984143 3.786580 2.619793 5.796691 0.000000 4.342435 5.371767 4.633818 2.137946 2.143081 3.544249 2.812855 3.150536 3.488084 3.314210 3.232183 1.078804 5.768339 3.954304 3.797623 4.075114 3.201513 6.483645 6.870358 4.142712 2.582534 3.754122 3.656596 4.206977 0.000000 5.640820 7.494260 2.015485 5.671496 7.652244 3.298782 4.365709 3.904760 4.941028 4.051195 6.428022 6.551597 1.092008 5.886084 5.143307 5.949337 7.577532 2.147247 3.242590 3.633533 4.522833 4.405466 3.671045 6.260175 6.517021 0.000000 4.321539 5.875875 2.091639 5.134073 6.786541 2.691093 4.099831 2.654447 3.438957 2.883500 5.924506 5.764274 1.095210 4.232787 3.782445 4.354483 6.862075 2.147209 2.623801 3.020028 4.316075 4.530397 2.957234 5.966006 5.675323 1.774317 0.000000 2.813504 2.863953 5.751568 5.223058 4.988993 4.727227 5.553499 3.419894 2.156458 3.862425 5.696686 4.757242 5.804636 1.081289 3.408412 2.154915 5.555685 6.077582 5.559523 4.764788 5.832866 6.522235 4.945821 6.346497 4.647307 6.775428 5.081942 0.000000 5.625212 2.876325 4.893896 5.644368 6.256960 4.669828 5.188797 3.419874 3.860455 2.153751 6.867978 5.239030 5.178535 3.406467 1.082073 2.155781 7.168123 6.383997 6.627353 5.526654 4.668199 6.159500 2.473479 7.549716 4.413025 5.606308 4.410694 4.301938 0.000000 4.423682 8.215304 6.600248 3.247026 2.156844 5.279378 4.628825 5.549630 5.227920 6.578432 2.202527 3.175487 7.550633 6.008277 7.230815 6.957514 1.078712 7.418112 7.477478 4.932740 5.309415 4.897789 7.089792 2.761372 4.191880 8.482011 7.752549 6.117755 8.134898 0.000000 4.970621 8.578706 2.818551 5.446996 7.379273 3.433483 4.465766 4.482914 5.120004 5.324750 5.649284 6.584496 2.207509 6.341433 6.505310 6.926733 6.864627 1.087941 2.103692 2.977320 5.150844 4.198616 5.281490 5.126433 6.951019 2.536642 3.097576 6.998342 7.264558 7.546893 0.000000 4.229715 8.144314 4.389497 6.290908 7.712691 4.414639 5.730445 4.881444 4.851525 5.916726 6.267606 7.186436 3.489447 5.839548 6.760651 6.707078 7.180390 2.114637 1.085142 3.648434 6.535647 5.778527 6.286391 5.847182 7.614212 4.155183 3.706429 6.156648 7.650020 7.675543 2.454613 0.000000 3.535505 6.419545 3.752736 5.834838 7.143166 3.720254 5.231264 3.662190 3.581039 4.492189 6.147323 6.482867 2.739842 4.350283 5.134686 5.054030 6.942649 2.110488 1.086531 3.292425 5.837583 5.595364 4.983236 6.033830 6.684373 3.555924 2.410516 4.754770 5.985004 7.587428 3.077417 1.851506 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,.2448,2.1604;4.6211,.353,.0623;-1.539,-1.9104,-1.4532;-1.8912,1.6864,-.8239;-1.0536,3.5851,-.0251;-1.3127,-.7212,-.6936;-1.9506,.4077,-1.52;.1669,-.4709,-.4531;.6912,-.0288,.7631;1.0661,-.6492,-1.5106;-2.7676,2.1246,.149;-.8731,2.5892,-.8748;-1.1554,-3.133,-.7802;2.0501,.2269,.9387;2.4263,-.4064,-1.3738;2.8995,.0328,-.1413;-2.2427,3.2965,.6219;-1.9609,-3.3827,.4608;-1.4314,-3.4259,1.6816;-1.8375,-.789,.2612;-1.4364,.5058,-2.4765;-2.9954,.1613,-1.7075;.6818,-.9928,-2.4635;-3.6581,1.5714,.3986;-.0423,2.4739,-1.5532;-1.3324,-3.9141,-1.5225;-.0852,-3.1116,-.5485;2.4284,.5699,1.8918;3.1022,-.5528,-2.206;-2.6481,3.9458,1.3819;-3.0313,-3.5159,.3186;-2.0383,-3.614,2.5613;-.3669,-3.2761,1.8399; 0.3458097 0.2680003 0.1998578 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.34D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.15D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29889698431 -1647.29889698 1 1.641979695997e+03 -7.266928056560e+03 2.283055612923e+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. PT582.700S 2021-11-23T01:01:13.000 -101.56371 -101.56137 -19.14136 -14.37454 -14.30221 -10.25292 -10.25087 -10.23911 -10.22338 -10.21908 -10.21757 -10.20279 -10.20005 -10.19600 -10.19369 -10.19295 -10.18420 -10.17516 -10.16844 -9.47828 -9.47640 -7.24279 -7.24090 -7.23320 -7.23280 -7.23125 -7.23085 -1.04745 -1.02390 -0.91644 -0.89323 -0.88105 -0.83759 -0.79999 -0.77821 -0.75877 -0.74907 -0.73313 -0.68557 -0.64875 -0.62685 -0.60393 -0.59623 -0.57594 -0.56377 -0.54034 -0.52494 -0.51299 -0.49765 -0.47703 -0.47156 -0.46225 -0.45806 -0.44558 -0.44391 -0.43522 -0.42920 -0.42313 -0.41684 -0.41147 -0.40344 -0.38727 -0.37999 -0.37602 -0.37085 -0.35804 -0.33253 -0.33019 -0.32864 -0.32360 -0.28873 -0.28418 -0.27987 -0.27607 -0.26792 -0.25743 -0.23633 -0.03954 -0.03418 -0.01351 -0.00890 0.00401 0.00618 0.01245 0.02116 0.02492 0.02619 0.03418 0.03617 0.04017 0.04108 0.04269 0.04845 0.05370 0.05905 0.06168 0.06805 0.06980 0.07322 0.07793 0.08119 0.08697 0.08914 0.09590 0.10254 0.10312 0.10614 0.10874 0.11188 0.11411 0.11649 0.12028 0.12852 0.13206 0.13382 0.13699 0.13842 0.14344 0.14487 0.15176 0.15533 0.16148 0.16515 0.16931 0.17090 0.17223 0.17435 0.17723 0.18268 0.18705 0.19065 0.19272 0.19371 0.19642 0.19860 0.20280 0.20480 0.20988 0.21301 0.21723 0.21843 0.22157 0.22295 0.22492 0.22890 0.23006 0.23522 0.23642 0.23738 0.24016 0.24322 0.24800 0.25115 0.25845 0.26127 0.26298 0.26854 0.27070 0.27228 0.27665 0.27974 0.28437 0.29076 0.29357 0.29759 0.30333 0.30454 0.30590 0.31269 0.32027 0.32361 0.33114 0.33268 0.33667 0.34078 0.34981 0.35669 0.36229 0.36346 0.37038 0.38286 0.40357 0.40634 0.41555 0.41842 0.42656 0.43289 0.44421 0.44629 0.46018 0.46683 0.46987 0.47527 0.48307 0.48929 0.49436 0.50363 0.51385 0.52260 0.52810 0.53485 0.54409 0.55269 0.56443 0.57352 0.58482 0.59066 0.59934 0.60709 0.61441 0.61726 0.62086 0.63224 0.63739 0.64566 0.64979 0.65349 0.65377 0.66460 0.66504 0.66909 0.67896 0.68346 0.68813 0.69781 0.70114 0.70457 0.70731 0.70848 0.71429 0.72300 0.72711 0.73025 0.73471 0.73780 0.74644 0.75255 0.76175 0.77000 0.77261 0.77964 0.79092 0.79687 0.81050 0.81263 0.82272 0.82730 0.84011 0.85722 0.86197 0.86340 0.86643 0.87215 0.87957 0.88746 0.89457 0.90533 0.90987 0.91217 0.91981 0.93045 0.93682 0.94829 0.95193 0.96237 0.96581 0.97141 0.97700 0.98185 1.00080 1.01086 1.01667 1.02531 1.03953 1.04526 1.05847 1.06909 1.08429 1.09099 1.10310 1.11206 1.12287 1.13403 1.14630 1.15088 1.17885 1.18770 1.19212 1.20081 1.20269 1.21674 1.23870 1.24178 1.25505 1.26676 1.27138 1.29398 1.30936 1.32256 1.33479 1.34884 1.36045 1.37856 1.39626 1.42233 1.44347 1.46039 1.46769 1.48347 1.49689 1.51077 1.52145 1.53111 1.53787 1.54927 1.56886 1.57989 1.58135 1.58640 1.59837 1.61163 1.61854 1.62264 1.63039 1.65378 1.65661 1.66678 1.67277 1.68772 1.69449 1.70473 1.70983 1.71834 1.72818 1.73877 1.74860 1.75833 1.76389 1.77059 1.77635 1.78228 1.79502 1.81073 1.81590 1.82458 1.86391 1.86669 1.87286 1.88410 1.89473 1.89612 1.91110 1.93771 1.94192 1.95507 1.95788 1.97714 1.98459 1.98995 2.01084 2.02179 2.02641 2.05421 2.06293 2.06468 2.08402 2.08962 2.10807 2.12211 2.13582 2.15387 2.18491 2.20177 2.22346 2.23032 2.24128 2.24796 2.25321 2.27040 2.27277 2.28492 2.29460 2.31272 2.33867 2.34196 2.34799 2.37235 2.37726 2.40813 2.43267 2.44267 2.45416 2.47042 2.49627 2.51983 2.52848 2.53884 2.54165 2.54822 2.55843 2.57643 2.59158 2.59399 2.60074 2.62141 2.63819 2.65006 2.65398 2.66866 2.69417 2.70192 2.71439 2.72628 2.73562 2.74571 2.75035 2.75701 2.76423 2.77502 2.79725 2.80271 2.81114 2.82278 2.83961 2.84162 2.85997 2.87142 2.87995 2.88481 2.89406 2.91675 2.93169 2.93635 2.95301 2.96141 2.96953 2.99061 3.00260 3.01220 3.02715 3.04004 3.08711 3.10183 3.13106 3.15520 3.16874 3.19287 3.20636 3.23023 3.24154 3.28669 3.30354 3.34966 3.38233 3.41161 3.42620 3.49992 3.54776 3.56811 3.59204 3.62933 3.64093 3.66002 3.74529 3.77542 3.79566 3.83897 3.84629 3.86203 3.87015 3.93258 3.97213 3.99513 4.02734 4.05631 4.09203 4.11530 4.15889 4.23293 4.30349 4.37522 4.50876 4.76927 4.82975 4.99188 5.15330 5.26712 5.41794 5.67284 9.77587 9.85759 23.51191 23.76415 23.81426 23.83243 23.89045 23.89513 23.90784 23.95391 23.95707 24.04890 24.07202 24.15778 24.17251 24.27443 25.84047 26.10791 26.12025 26.37090 26.61541 26.88890 35.51617 35.67129 49.95867 215.76853 215.86681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.147900 0.385382 -0.130566 0.173571 -0.275288 -0.454400 -0.694468 0.350879 -0.301420 -0.382260 -0.104413 -0.234802 -0.365185 0.187470 -0.881691 0.533446 -0.236288 0.133753 -0.464553 0.190907 0.234232 0.227254 0.185490 0.176631 0.191510 0.186288 0.175881 0.201063 0.189766 0.163052 0.158661 0.167807 0.164386 -0.00000 -2.1734 -6.1395 -2.2431 6.8883 -122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116 7.2565 -18.0406 10.7841 1.6645 -4.1677 -1.0116 -66.6746 -118.4665 -9.1218 7.8682 -5.0960 6.6368 10.5269 0.4668 5.6083 1.7348 -3780.1387 -3485.5564 -1127.7601 19.4874 -32.5159 92.4384 88.6829 -25.2135 -4.7717 -1124.4097 -781.1644 -663.9583 29.1755 -43.5150 -6.0982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS22 PAULAPLA 2021-11-23T00:00:00.000 0 Wavefunction imazalil CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.298897 RMSD=2.436e-09 Dipole=0.0016425,2.6210316,0.6889425 Quadrupole=1.85094,-10.4385959,8.5876558,-6.8599524,2.7305113,-0.8721407 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2940400672 -0.1724508681 -2.1748645023 0 4.1613255335 -1.8595793911 0.3673147562 0 -0.8793709922 2.5270769313 1.213186354 0 -2.44380289 -0.7543943838 0.7215160217 0 -2.2836962205 -2.8805391376 0.0904020885 0 -1.0395132462 1.2804641272 0.5329345437 0 -2.0918816198 0.5125186628 1.3495207001 0 0.267111773 0.5099361259 0.4390669408 0 0.681582324 -0.1780565863 -0.7029006151 0 1.0965246923 0.4407298074 1.5642442338 0 -3.350123661 -0.9294170086 -0.3053447038 0 -1.8192476773 -1.9503038477 0.9060290604 0 -0.0411439943 3.4832081719 0.5218243493 0 1.8693384573 -0.9064123557 -0.742859639 0 2.2874226198 -0.2731256217 1.5624133844 0 2.6564480541 -0.9417824042 0.3993297661 0 -3.2452947157 -2.2429548519 -0.6741249169 0 -0.6185514064 3.9053995363 -0.7970940591 0 -0.0262752993 3.6681767691 -1.965733385 0 -1.4394295857 1.4559522352 -0.4675322795 0 -1.7127066869 0.3126183579 2.3522080452 0 -2.9910225794 1.1229860653 1.4302124812 0 0.7954812824 0.9678857058 2.4615931525 0 -3.9664904256 -0.1195230452 -0.6597519576 0 -1.0500833084 -2.0828743697 1.6507631161 0 0.020971898 4.3302784866 1.2081886038 0 0.9646550674 3.0706056367 0.3891116979 0 2.1650168145 -1.4309479694 -1.6409813316 0 2.9127571133 -0.3107689128 2.4446952706 0 -3.802204118 -2.7641902079 -1.4368736795 0 -1.5786046406 4.4157309714 -0.7586881527 0 -0.4650902126 3.990354247 -2.9044437061 0 0.9234615861 3.1431921692 -2.0199585207 Gaussian 16 23-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.294,-.1725,-2.1749;4.1613,-1.8596,.3673;-.8794,2.5271,1.2132;-2.4438,-.7544,.7215;-2.2837,-2.8805,.0904;-1.0395,1.2805,.5329;-2.0919,.5125,1.3495;.2671,.5099,.4391;.6816,-.1781,-.7029;1.0965,.4407,1.5642;-3.3501,-.9294,-.3053;-1.8192,-1.9503,.906;-.0411,3.4832,.5218;1.8693,-.9064,-.7429;2.2874,-.2731,1.5624;2.6564,-.9418,.3993;-3.2453,-2.243,-.6741;-.6186,3.9054,-.7971;-.0263,3.6682,-1.9657;-1.4394,1.456,-.4675;-1.7127,.3126,2.3522;-2.991,1.123,1.4302;.7955,.9679,2.4616;-3.9665,-.1195,-.6598;-1.0501,-2.0829,1.6508;.021,4.3303,1.2082;.9647,3.0706,.3891;2.165,-1.4309,-1.641;2.9128,-.3108,2.4447;-3.8022,-2.7642,-1.4369;-1.5786,4.4157,-.7587;-.4651,3.9904,-2.9044;.9235,3.1432,-2.02; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF4/opt-b3ly #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 CONF4 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 1694.6267404505 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 -0.0407898117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399941 0.000000 4.371379 6.735494 0.000000 3.653650 6.706311 3.668411 0.000000 4.052642 6.531259 5.698692 2.223608 0.000000 3.162099 6.077502 1.429137 2.479565 4.365521 0.000000 4.015309 6.759747 2.355252 1.457157 3.624226 1.537541 0.000000 2.759199 4.559019 2.445923 3.004558 4.257172 1.519800 2.528593 0.000000 1.765941 4.010174 3.664111 3.482694 4.089697 2.572303 3.518726 1.396141 0.000000 4.036161 4.014607 2.894866 3.830461 4.962754 2.516230 3.196435 1.399550 2.386424 0.000000 3.661659 7.598654 4.511974 1.380758 2.258486 3.305330 2.530006 3.963619 4.120345 5.014514 0.000000 3.870262 6.005473 4.585265 1.361732 1.321476 3.344405 2.517242 3.259406 3.461743 3.827795 2.203002 0.000000 4.549718 6.799265 1.447340 4.875441 6.761098 2.418459 3.703458 2.990354 3.927740 3.411393 5.577169 5.729949 0.000000 2.696209 2.719231 4.813561 4.557488 4.673243 3.856358 4.699222 2.443384 1.393866 2.781144 5.237818 4.173034 4.951579 0.000000 4.543273 2.730679 4.241660 4.829412 5.464481 3.813394 4.454309 2.440645 2.778382 1.388463 5.975045 4.484251 4.540385 2.426959 0.000000 3.990455 1.762961 5.019698 5.113852 5.315942 4.314668 5.056134 2.796068 2.387108 2.387829 6.047778 4.615811 5.183874 1.387584 1.391418 0.000000 3.905011 7.489299 5.649136 2.192263 1.384083 4.328619 3.608066 4.599413 4.436778 5.573496 1.368346 2.148521 6.669769 5.286827 6.284369 6.138072 0.000000 4.316529 7.578790 2.451332 5.229856 7.043388 2.972620 4.276716 3.720439 4.286471 4.530049 5.574832 6.215429 1.500397 5.417201 5.609994 5.970948 6.687089 0.000000 3.855626 7.316775 3.483592 5.711820 7.225602 3.601550 5.021535 3.980405 4.109662 4.913027 5.911237 6.559657 2.494469 5.100553 5.773637 5.834574 6.853599 1.331459 0.000000 2.622708 6.561873 2.070215 2.703375 4.453003 1.091633 2.148823 2.151546 2.687764 3.404388 3.060563 3.692359 2.654015 4.074864 4.582556 4.824603 4.121376 2.604274 3.022507 0.000000 4.768888 6.569817 2.625956 2.081388 3.954497 2.167872 1.090466 2.760204 3.912425 2.920459 3.359520 2.687676 4.024558 4.888407 4.119212 4.947400 4.247172 4.901363 5.722625 3.054968 0.000000 4.684917 7.821862 2.545122 2.079966 4.280609 2.153670 1.089787 3.460295 4.441949 4.146261 2.711728 3.330606 3.885563 5.697702 5.461556 6.100812 3.977744 4.281511 5.176888 2.473811 1.772248 0.000000 4.897363 4.869237 2.606670 4.060428 5.469393 2.680417 3.127448 2.139978 3.367518 1.083400 5.333080 4.215735 3.284736 3.864541 2.138813 3.370899 6.039048 4.609503 5.250531 3.716559 2.594677 3.927520 0.000000 3.973067 8.375205 4.476907 2.151637 3.319298 3.456828 2.819718 4.418938 4.648642 5.558252 1.077702 3.227085 5.457485 5.889227 6.638753 6.757298 2.242608 5.237133 5.619391 2.984143 3.786580 2.619793 5.796691 0.000000 4.342435 5.371767 4.633818 2.137946 2.143081 3.544249 2.812855 3.150536 3.488084 3.314210 3.232183 1.078804 5.768339 3.954304 3.797623 4.075114 3.201513 6.483645 6.870358 4.142712 2.582534 3.754122 3.656596 4.206977 0.000000 5.640820 7.494260 2.015485 5.671496 7.652244 3.298782 4.365709 3.904760 4.941028 4.051195 6.428022 6.551597 1.092008 5.886084 5.143307 5.949337 7.577532 2.147247 3.242590 3.633533 4.522833 4.405466 3.671045 6.260175 6.517021 0.000000 4.321539 5.875875 2.091639 5.134073 6.786541 2.691093 4.099831 2.654447 3.438957 2.883500 5.924506 5.764274 1.095210 4.232787 3.782445 4.354483 6.862075 2.147209 2.623801 3.020028 4.316075 4.530397 2.957234 5.966006 5.675323 1.774317 0.000000 2.813504 2.863953 5.751568 5.223058 4.988993 4.727227 5.553499 3.419894 2.156458 3.862425 5.696686 4.757242 5.804636 1.081289 3.408412 2.154915 5.555685 6.077582 5.559523 4.764788 5.832866 6.522235 4.945821 6.346497 4.647307 6.775428 5.081942 0.000000 5.625212 2.876325 4.893896 5.644368 6.256960 4.669828 5.188797 3.419874 3.860455 2.153751 6.867978 5.239030 5.178535 3.406467 1.082073 2.155781 7.168123 6.383997 6.627353 5.526654 4.668199 6.159500 2.473479 7.549716 4.413025 5.606308 4.410694 4.301938 0.000000 4.423682 8.215304 6.600248 3.247026 2.156844 5.279378 4.628825 5.549630 5.227920 6.578432 2.202527 3.175487 7.550633 6.008277 7.230815 6.957514 1.078712 7.418112 7.477478 4.932740 5.309415 4.897789 7.089792 2.761372 4.191880 8.482011 7.752549 6.117755 8.134898 0.000000 4.970621 8.578706 2.818551 5.446996 7.379273 3.433483 4.465766 4.482914 5.120004 5.324750 5.649284 6.584496 2.207509 6.341433 6.505310 6.926733 6.864627 1.087941 2.103692 2.977320 5.150844 4.198616 5.281490 5.126433 6.951019 2.536642 3.097576 6.998342 7.264558 7.546893 0.000000 4.229715 8.144314 4.389497 6.290908 7.712691 4.414639 5.730445 4.881444 4.851525 5.916726 6.267606 7.186436 3.489447 5.839548 6.760651 6.707078 7.180390 2.114637 1.085142 3.648434 6.535647 5.778527 6.286391 5.847182 7.614212 4.155183 3.706429 6.156648 7.650020 7.675543 2.454613 0.000000 3.535505 6.419545 3.752736 5.834838 7.143166 3.720254 5.231264 3.662190 3.581039 4.492189 6.147323 6.482867 2.739842 4.350283 5.134686 5.054030 6.942649 2.110488 1.086531 3.292425 5.837583 5.595364 4.983236 6.033830 6.684373 3.555924 2.410516 4.754770 5.985004 7.587428 3.077417 1.851506 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,.2448,2.1604;4.6211,.353,.0623;-1.539,-1.9104,-1.4532;-1.8912,1.6864,-.8239;-1.0536,3.5851,-.0251;-1.3127,-.7212,-.6936;-1.9506,.4077,-1.52;.1669,-.4709,-.4531;.6912,-.0288,.7631;1.0661,-.6492,-1.5106;-2.7676,2.1246,.149;-.8731,2.5892,-.8748;-1.1554,-3.133,-.7802;2.0501,.2269,.9387;2.4263,-.4064,-1.3738;2.8995,.0328,-.1413;-2.2427,3.2965,.6219;-1.9609,-3.3827,.4608;-1.4314,-3.4259,1.6816;-1.8375,-.789,.2612;-1.4364,.5058,-2.4765;-2.9954,.1613,-1.7075;.6818,-.9928,-2.4635;-3.6581,1.5714,.3986;-.0423,2.4739,-1.5532;-1.3324,-3.9141,-1.5225;-.0852,-3.1116,-.5485;2.4284,.5699,1.8918;3.1022,-.5528,-2.206;-2.6481,3.9458,1.3819;-3.0313,-3.5159,.3186;-2.0383,-3.614,2.5613;-.3669,-3.2761,1.8399; 0.3458097 0.2680003 0.1998578 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.34D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.15D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.29889698431 -1647.29889698 1 1.641979695997e+03 -7.266928056560e+03 2.283055612923e+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 4.7113 263.16 0.0090 0.000 76 79 0.10505 77 78 0.68644 -1647.12576038 2 Singlet-A 4.8732 254.42 0.0083 0.000 77 79 0.69242 3 Singlet-A 5.0353 246.23 0.0020 0.000 75 78 0.29021 75 79 -0.23625 76 78 0.43430 76 79 0.34759 77 78 -0.14827 77 79 -0.12512 4 Singlet-A 5.4601 227.07 0.0814 0.000 75 78 -0.24898 75 79 -0.10477 76 78 0.36125 76 79 -0.31360 77 80 -0.31505 77 81 -0.25463 5 Singlet-A 5.4743 226.48 0.0371 0.000 75 78 -0.19890 76 78 0.26587 76 79 -0.22935 76 81 0.12050 77 80 0.42303 77 81 0.32791 6 Singlet-A 5.6157 220.78 0.0011 0.000 76 81 0.13225 77 80 -0.45662 77 81 0.51460 7 Singlet-A 5.7053 217.31 0.0163 0.000 72 78 0.29250 73 78 0.47178 74 78 -0.33526 75 78 0.13509 75 79 -0.10073 76 79 -0.17913 8 Singlet-A 5.7812 214.46 0.0024 0.000 76 80 0.40137 76 81 0.49796 77 81 -0.20213 77 84 0.10052 9 Singlet-A 5.8128 213.30 0.0151 0.000 73 78 0.39337 74 78 0.50121 75 78 -0.21009 76 79 0.13294 10 Singlet-A 5.8453 212.11 0.0404 0.000 77 82 0.64372 77 84 -0.10688 77 85 0.14607 77 86 -0.13368 PT28013.800S 2021-11-23T01:30:30.000 -101.56371 -101.56137 -19.14136 -14.37454 -14.30221 -10.25292 -10.25087 -10.23911 -10.22338 -10.21908 -10.21757 -10.20279 -10.20005 -10.19600 -10.19369 -10.19295 -10.18420 -10.17516 -10.16844 -9.47828 -9.47640 -7.24279 -7.24090 -7.23320 -7.23280 -7.23125 -7.23085 -1.04745 -1.02390 -0.91644 -0.89323 -0.88105 -0.83759 -0.79999 -0.77821 -0.75877 -0.74907 -0.73313 -0.68557 -0.64875 -0.62685 -0.60393 -0.59623 -0.57594 -0.56377 -0.54034 -0.52494 -0.51299 -0.49765 -0.47703 -0.47156 -0.46225 -0.45806 -0.44558 -0.44391 -0.43522 -0.42920 -0.42313 -0.41684 -0.41147 -0.40344 -0.38727 -0.37999 -0.37602 -0.37085 -0.35804 -0.33253 -0.33019 -0.32864 -0.32360 -0.28873 -0.28418 -0.27987 -0.27607 -0.26792 -0.25743 -0.23633 -0.03954 -0.03418 -0.01351 -0.00890 0.00401 0.00618 0.01245 0.02116 0.02492 0.02619 0.03418 0.03617 0.04017 0.04108 0.04269 0.04845 0.05370 0.05905 0.06168 0.06805 0.06980 0.07322 0.07793 0.08119 0.08697 0.08914 0.09590 0.10254 0.10312 0.10614 0.10874 0.11188 0.11411 0.11649 0.12028 0.12852 0.13206 0.13382 0.13699 0.13842 0.14344 0.14487 0.15176 0.15533 0.16148 0.16515 0.16931 0.17090 0.17223 0.17435 0.17723 0.18268 0.18705 0.19065 0.19272 0.19371 0.19642 0.19860 0.20280 0.20480 0.20988 0.21301 0.21723 0.21843 0.22157 0.22295 0.22492 0.22890 0.23006 0.23522 0.23642 0.23738 0.24016 0.24322 0.24800 0.25115 0.25845 0.26127 0.26298 0.26854 0.27070 0.27228 0.27665 0.27974 0.28437 0.29076 0.29357 0.29759 0.30333 0.30454 0.30590 0.31269 0.32027 0.32361 0.33114 0.33268 0.33667 0.34078 0.34981 0.35669 0.36229 0.36346 0.37038 0.38286 0.40357 0.40634 0.41555 0.41842 0.42656 0.43289 0.44421 0.44629 0.46018 0.46683 0.46987 0.47527 0.48307 0.48929 0.49436 0.50363 0.51385 0.52260 0.52810 0.53485 0.54409 0.55269 0.56443 0.57352 0.58482 0.59066 0.59934 0.60709 0.61441 0.61726 0.62086 0.63224 0.63739 0.64566 0.64979 0.65349 0.65377 0.66460 0.66504 0.66909 0.67896 0.68346 0.68813 0.69781 0.70114 0.70457 0.70731 0.70848 0.71429 0.72300 0.72711 0.73025 0.73471 0.73780 0.74644 0.75255 0.76175 0.77000 0.77261 0.77964 0.79092 0.79687 0.81050 0.81263 0.82272 0.82730 0.84011 0.85722 0.86197 0.86340 0.86643 0.87215 0.87957 0.88746 0.89457 0.90533 0.90987 0.91217 0.91981 0.93045 0.93682 0.94829 0.95193 0.96237 0.96581 0.97141 0.97700 0.98185 1.00080 1.01086 1.01667 1.02531 1.03953 1.04526 1.05847 1.06909 1.08429 1.09099 1.10310 1.11206 1.12287 1.13403 1.14630 1.15088 1.17885 1.18770 1.19212 1.20081 1.20269 1.21674 1.23870 1.24178 1.25505 1.26676 1.27138 1.29398 1.30936 1.32256 1.33479 1.34884 1.36045 1.37856 1.39626 1.42233 1.44347 1.46039 1.46769 1.48347 1.49689 1.51077 1.52145 1.53111 1.53787 1.54927 1.56886 1.57989 1.58135 1.58640 1.59837 1.61163 1.61854 1.62264 1.63039 1.65378 1.65661 1.66678 1.67277 1.68772 1.69449 1.70473 1.70983 1.71834 1.72818 1.73877 1.74860 1.75833 1.76389 1.77059 1.77635 1.78228 1.79502 1.81073 1.81590 1.82458 1.86391 1.86669 1.87286 1.88410 1.89473 1.89612 1.91110 1.93771 1.94192 1.95507 1.95788 1.97714 1.98459 1.98995 2.01084 2.02179 2.02641 2.05421 2.06293 2.06468 2.08402 2.08962 2.10807 2.12211 2.13582 2.15387 2.18491 2.20177 2.22346 2.23032 2.24128 2.24796 2.25321 2.27040 2.27277 2.28492 2.29460 2.31272 2.33867 2.34196 2.34799 2.37235 2.37726 2.40813 2.43267 2.44267 2.45416 2.47042 2.49627 2.51983 2.52848 2.53884 2.54165 2.54822 2.55843 2.57643 2.59158 2.59399 2.60074 2.62141 2.63819 2.65006 2.65398 2.66866 2.69417 2.70192 2.71439 2.72628 2.73562 2.74571 2.75035 2.75701 2.76423 2.77502 2.79725 2.80271 2.81114 2.82278 2.83961 2.84162 2.85997 2.87142 2.87995 2.88481 2.89406 2.91675 2.93169 2.93635 2.95301 2.96141 2.96953 2.99061 3.00260 3.01220 3.02715 3.04004 3.08711 3.10183 3.13106 3.15520 3.16874 3.19287 3.20636 3.23023 3.24154 3.28669 3.30354 3.34966 3.38233 3.41161 3.42620 3.49992 3.54776 3.56811 3.59204 3.62933 3.64093 3.66002 3.74529 3.77542 3.79566 3.83897 3.84629 3.86203 3.87015 3.93258 3.97213 3.99513 4.02734 4.05631 4.09203 4.11530 4.15889 4.23293 4.30349 4.37522 4.50876 4.76927 4.82975 4.99188 5.15330 5.26712 5.41794 5.67284 9.77587 9.85759 23.51191 23.76415 23.81426 23.83243 23.89045 23.89513 23.90784 23.95391 23.95707 24.04890 24.07202 24.15778 24.17251 24.27443 25.84047 26.10791 26.12025 26.37090 26.61541 26.88890 35.51617 35.67129 49.95867 215.76853 215.86681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.147900 0.385382 -0.130566 0.173571 -0.275288 -0.454400 -0.694468 0.350879 -0.301420 -0.382260 -0.104413 -0.234802 -0.365185 0.187470 -0.881691 0.533446 -0.236288 0.133753 -0.464553 0.190907 0.234232 0.227254 0.185490 0.176631 0.191510 0.186288 0.175881 0.201063 0.189766 0.163052 0.158661 0.167807 0.164386 -0.00000 -2.1734 -6.1395 -2.2431 6.8883 -122.8686 -148.1656 -119.3409 1.6645 -4.1677 -1.0116 7.2565 -18.0406 10.7841 1.6645 -4.1677 -1.0116 -66.6746 -118.4665 -9.1218 7.8682 -5.0960 6.6368 10.5269 0.4668 5.6083 1.7348 -3780.1387 -3485.5564 -1127.7601 19.4874 -32.5159 92.4384 88.6829 -25.2135 -4.7717 -1124.4097 -781.1644 -663.9583 29.1755 -43.5150 -6.0982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS22 PAULAPLA 2021-11-23T00:00:00.000 0 Electronic spectrum imazalil CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.298897 RMSD=2.583e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2940400672 -0.1724508681 -2.1748645023 0 4.1613255335 -1.8595793911 0.3673147562 0 -0.8793709922 2.5270769313 1.213186354 0 -2.44380289 -0.7543943838 0.7215160217 0 -2.2836962205 -2.8805391376 0.0904020885 0 -1.0395132462 1.2804641272 0.5329345437 0 -2.0918816198 0.5125186628 1.3495207001 0 0.267111773 0.5099361259 0.4390669408 0 0.681582324 -0.1780565863 -0.7029006151 0 1.0965246923 0.4407298074 1.5642442338 0 -3.350123661 -0.9294170086 -0.3053447038 0 -1.8192476773 -1.9503038477 0.9060290604 0 -0.0411439943 3.4832081719 0.5218243493 0 1.8693384573 -0.9064123557 -0.742859639 0 2.2874226198 -0.2731256217 1.5624133844 0 2.6564480541 -0.9417824042 0.3993297661 0 -3.2452947157 -2.2429548519 -0.6741249169 0 -0.6185514064 3.9053995363 -0.7970940591 0 -0.0262752993 3.6681767691 -1.965733385 0 -1.4394295857 1.4559522352 -0.4675322795 0 -1.7127066869 0.3126183579 2.3522080452 0 -2.9910225794 1.1229860653 1.4302124812 0 0.7954812824 0.9678857058 2.4615931525 0 -3.9664904256 -0.1195230452 -0.6597519576 0 -1.0500833084 -2.0828743697 1.6507631161 0 0.020971898 4.3302784866 1.2081886038 0 0.9646550674 3.0706056367 0.3891116979 0 2.1650168145 -1.4309479694 -1.6409813316 0 2.9127571133 -0.3107689128 2.4446952706 0 -3.802204118 -2.7641902079 -1.4368736795 0 -1.5786046406 4.4157309714 -0.7586881527 0 -0.4650902126 3.990354247 -2.9044437061 0 0.9234615861 3.1431921692 -2.0199585207 Gaussian 16 23-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.294,-.1725,-2.1749;4.1613,-1.8596,.3673;-.8794,2.5271,1.2132;-2.4438,-.7544,.7215;-2.2837,-2.8805,.0904;-1.0395,1.2805,.5329;-2.0919,.5125,1.3495;.2671,.5099,.4391;.6816,-.1781,-.7029;1.0965,.4407,1.5642;-3.3501,-.9294,-.3053;-1.8192,-1.9503,.906;-.0411,3.4832,.5218;1.8693,-.9064,-.7429;2.2874,-.2731,1.5624;2.6564,-.9418,.3993;-3.2453,-2.243,-.6741;-.6186,3.9054,-.7971;-.0263,3.6682,-1.9657;-1.4394,1.456,-.4675;-1.7127,.3126,2.3522;-2.991,1.123,1.4302;.7955,.9679,2.4616;-3.9665,-.1195,-.6598;-1.0501,-2.0829,1.6508;.021,4.3303,1.2082;.9647,3.0706,.3891;2.165,-1.4309,-1.641;2.9128,-.3108,2.4447;-3.8022,-2.7642,-1.4369;-1.5786,4.4157,-.7587;-.4651,3.9904,-2.9044;.9235,3.1432,-2.02; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/water/CONF4/opt-b3ly #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 CONF4 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 1694.6267404505 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 -0.0407898117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.399941 0.000000 4.371379 6.735494 0.000000 3.653650 6.706311 3.668411 0.000000 4.052642 6.531259 5.698692 2.223608 0.000000 3.162099 6.077502 1.429137 2.479565 4.365521 0.000000 4.015309 6.759747 2.355252 1.457157 3.624226 1.537541 0.000000 2.759199 4.559019 2.445923 3.004558 4.257172 1.519800 2.528593 0.000000 1.765941 4.010174 3.664111 3.482694 4.089697 2.572303 3.518726 1.396141 0.000000 4.036161 4.014607 2.894866 3.830461 4.962754 2.516230 3.196435 1.399550 2.386424 0.000000 3.661659 7.598654 4.511974 1.380758 2.258486 3.305330 2.530006 3.963619 4.120345 5.014514 0.000000 3.870262 6.005473 4.585265 1.361732 1.321476 3.344405 2.517242 3.259406 3.461743 3.827795 2.203002 0.000000 4.549718 6.799265 1.447340 4.875441 6.761098 2.418459 3.703458 2.990354 3.927740 3.411393 5.577169 5.729949 0.000000 2.696209 2.719231 4.813561 4.557488 4.673243 3.856358 4.699222 2.443384 1.393866 2.781144 5.237818 4.173034 4.951579 0.000000 4.543273 2.730679 4.241660 4.829412 5.464481 3.813394 4.454309 2.440645 2.778382 1.388463 5.975045 4.484251 4.540385 2.426959 0.000000 3.990455 1.762961 5.019698 5.113852 5.315942 4.314668 5.056134 2.796068 2.387108 2.387829 6.047778 4.615811 5.183874 1.387584 1.391418 0.000000 3.905011 7.489299 5.649136 2.192263 1.384083 4.328619 3.608066 4.599413 4.436778 5.573496 1.368346 2.148521 6.669769 5.286827 6.284369 6.138072 0.000000 4.316529 7.578790 2.451332 5.229856 7.043388 2.972620 4.276716 3.720439 4.286471 4.530049 5.574832 6.215429 1.500397 5.417201 5.609994 5.970948 6.687089 0.000000 3.855626 7.316775 3.483592 5.711820 7.225602 3.601550 5.021535 3.980405 4.109662 4.913027 5.911237 6.559657 2.494469 5.100553 5.773637 5.834574 6.853599 1.331459 0.000000 2.622708 6.561873 2.070215 2.703375 4.453003 1.091633 2.148823 2.151546 2.687764 3.404388 3.060563 3.692359 2.654015 4.074864 4.582556 4.824603 4.121376 2.604274 3.022507 0.000000 4.768888 6.569817 2.625956 2.081388 3.954497 2.167872 1.090466 2.760204 3.912425 2.920459 3.359520 2.687676 4.024558 4.888407 4.119212 4.947400 4.247172 4.901363 5.722625 3.054968 0.000000 4.684917 7.821862 2.545122 2.079966 4.280609 2.153670 1.089787 3.460295 4.441949 4.146261 2.711728 3.330606 3.885563 5.697702 5.461556 6.100812 3.977744 4.281511 5.176888 2.473811 1.772248 0.000000 4.897363 4.869237 2.606670 4.060428 5.469393 2.680417 3.127448 2.139978 3.367518 1.083400 5.333080 4.215735 3.284736 3.864541 2.138813 3.370899 6.039048 4.609503 5.250531 3.716559 2.594677 3.927520 0.000000 3.973067 8.375205 4.476907 2.151637 3.319298 3.456828 2.819718 4.418938 4.648642 5.558252 1.077702 3.227085 5.457485 5.889227 6.638753 6.757298 2.242608 5.237133 5.619391 2.984143 3.786580 2.619793 5.796691 0.000000 4.342435 5.371767 4.633818 2.137946 2.143081 3.544249 2.812855 3.150536 3.488084 3.314210 3.232183 1.078804 5.768339 3.954304 3.797623 4.075114 3.201513 6.483645 6.870358 4.142712 2.582534 3.754122 3.656596 4.206977 0.000000 5.640820 7.494260 2.015485 5.671496 7.652244 3.298782 4.365709 3.904760 4.941028 4.051195 6.428022 6.551597 1.092008 5.886084 5.143307 5.949337 7.577532 2.147247 3.242590 3.633533 4.522833 4.405466 3.671045 6.260175 6.517021 0.000000 4.321539 5.875875 2.091639 5.134073 6.786541 2.691093 4.099831 2.654447 3.438957 2.883500 5.924506 5.764274 1.095210 4.232787 3.782445 4.354483 6.862075 2.147209 2.623801 3.020028 4.316075 4.530397 2.957234 5.966006 5.675323 1.774317 0.000000 2.813504 2.863953 5.751568 5.223058 4.988993 4.727227 5.553499 3.419894 2.156458 3.862425 5.696686 4.757242 5.804636 1.081289 3.408412 2.154915 5.555685 6.077582 5.559523 4.764788 5.832866 6.522235 4.945821 6.346497 4.647307 6.775428 5.081942 0.000000 5.625212 2.876325 4.893896 5.644368 6.256960 4.669828 5.188797 3.419874 3.860455 2.153751 6.867978 5.239030 5.178535 3.406467 1.082073 2.155781 7.168123 6.383997 6.627353 5.526654 4.668199 6.159500 2.473479 7.549716 4.413025 5.606308 4.410694 4.301938 0.000000 4.423682 8.215304 6.600248 3.247026 2.156844 5.279378 4.628825 5.549630 5.227920 6.578432 2.202527 3.175487 7.550633 6.008277 7.230815 6.957514 1.078712 7.418112 7.477478 4.932740 5.309415 4.897789 7.089792 2.761372 4.191880 8.482011 7.752549 6.117755 8.134898 0.000000 4.970621 8.578706 2.818551 5.446996 7.379273 3.433483 4.465766 4.482914 5.120004 5.324750 5.649284 6.584496 2.207509 6.341433 6.505310 6.926733 6.864627 1.087941 2.103692 2.977320 5.150844 4.198616 5.281490 5.126433 6.951019 2.536642 3.097576 6.998342 7.264558 7.546893 0.000000 4.229715 8.144314 4.389497 6.290908 7.712691 4.414639 5.730445 4.881444 4.851525 5.916726 6.267606 7.186436 3.489447 5.839548 6.760651 6.707078 7.180390 2.114637 1.085142 3.648434 6.535647 5.778527 6.286391 5.847182 7.614212 4.155183 3.706429 6.156648 7.650020 7.675543 2.454613 0.000000 3.535505 6.419545 3.752736 5.834838 7.143166 3.720254 5.231264 3.662190 3.581039 4.492189 6.147323 6.482867 2.739842 4.350283 5.134686 5.054030 6.942649 2.110488 1.086531 3.292425 5.837583 5.595364 4.983236 6.033830 6.684373 3.555924 2.410516 4.754770 5.985004 7.587428 3.077417 1.851506 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,.2448,2.1604;4.6211,.353,.0623;-1.539,-1.9104,-1.4532;-1.8912,1.6864,-.8239;-1.0536,3.5851,-.0251;-1.3127,-.7212,-.6936;-1.9506,.4077,-1.52;.1669,-.4709,-.4531;.6912,-.0288,.7631;1.0661,-.6492,-1.5106;-2.7676,2.1246,.149;-.8731,2.5892,-.8748;-1.1554,-3.133,-.7802;2.0501,.2269,.9387;2.4263,-.4064,-1.3738;2.8995,.0328,-.1413;-2.2427,3.2965,.6219;-1.9609,-3.3827,.4608;-1.4314,-3.4259,1.6816;-1.8375,-.789,.2612;-1.4364,.5058,-2.4765;-2.9954,.1613,-1.7075;.6818,-.9928,-2.4635;-3.6581,1.5714,.3986;-.0423,2.4739,-1.5532;-1.3324,-3.9141,-1.5225;-.0852,-3.1116,-.5485;2.4284,.5699,1.8918;3.1022,-.5528,-2.206;-2.6481,3.9458,1.3819;-3.0313,-3.5159,.3186;-2.0383,-3.614,2.5613;-.3669,-3.2761,1.8399; 0.3458097 0.2680003 0.1998578 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 883 RedAO= T EigKep= 1.04D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 6.95D-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= 990 987 990 990 990 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30299867673 -1647.35867667024 -0.055677993505 -1647.35859489375 0.000081776485 -1647.35902355750 -0.000428663748 -1647.35905494478 -0.000031387283 -1647.35905813798 -0.000003193202 -1647.35905856054 -0.000000422557 -1647.35905858042 -0.000000019874 -1647.35905858492 -0.000000004505 -1647.35905858513 -0.000000000207 -1647.35905858511 0.000000000015 -1647.35905858538 -0.000000000268 -1647.35905859 12 1.641721029576e+03 -7.267037257058e+03 2.283363318241e+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. PT26078.300S 2021-11-23T01:58:57.000 -101.56157 -101.55916 -19.14075 -14.37320 -14.30124 -10.25047 -10.24860 -10.23671 -10.22135 -10.21712 -10.21544 -10.20071 -10.19784 -10.19406 -10.19175 -10.19105 -10.18262 -10.17380 -10.16716 -9.47631 -9.47430 -7.24010 -7.23807 -7.23161 -7.23121 -7.22955 -7.22911 -1.04433 -1.02056 -0.91318 -0.89051 -0.87766 -0.83495 -0.79794 -0.77631 -0.75652 -0.74682 -0.73095 -0.68360 -0.64682 -0.62466 -0.60198 -0.59425 -0.57445 -0.56264 -0.53859 -0.52301 -0.51102 -0.49579 -0.47535 -0.46976 -0.46047 -0.45681 -0.44427 -0.44182 -0.43363 -0.42751 -0.42203 -0.41583 -0.40989 -0.40158 -0.38564 -0.37857 -0.37466 -0.37015 -0.35704 -0.33169 -0.32927 -0.32786 -0.32256 -0.28809 -0.28348 -0.27913 -0.27576 -0.26718 -0.25649 -0.23566 -0.03994 -0.03491 -0.01373 -0.01016 0.00322 0.00530 0.01136 0.01987 0.02405 0.02427 0.03302 0.03505 0.03836 0.03982 0.04146 0.04627 0.05178 0.05760 0.06008 0.06634 0.06799 0.07136 0.07573 0.07875 0.08512 0.08761 0.09377 0.10048 0.10099 0.10342 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1.26411 1.26924 1.27547 1.28052 1.28818 1.28954 1.29830 1.30275 1.30859 1.31077 1.32085 1.32340 1.33044 1.33544 1.33639 1.34472 1.35030 1.35641 1.36030 1.36384 1.36746 1.37199 1.37692 1.38417 1.38956 1.39750 1.40694 1.41204 1.41748 1.42440 1.43198 1.44010 1.44581 1.45202 1.45229 1.46022 1.46442 1.47370 1.47978 1.48583 1.49949 1.51007 1.51242 1.52528 1.52919 1.53392 1.54189 1.54592 1.56205 1.56524 1.57153 1.57843 1.58811 1.58893 1.60041 1.60774 1.62037 1.63562 1.63766 1.65174 1.65817 1.66501 1.66930 1.68176 1.68718 1.69220 1.71046 1.71694 1.72478 1.73337 1.73657 1.74721 1.76169 1.77201 1.78827 1.79884 1.80848 1.82518 1.83438 1.84117 1.85896 1.86444 1.87785 1.88732 1.89658 1.90708 1.91722 1.92583 1.93062 1.93351 1.94549 1.95139 1.95368 1.97240 1.98517 1.99174 2.00162 2.01226 2.01357 2.03826 2.04642 2.05044 2.06234 2.06850 2.08274 2.09636 2.10262 2.11065 2.11851 2.12652 2.13404 2.14120 2.15405 2.16112 2.16471 2.17868 2.18813 2.19085 2.20054 2.21436 2.21480 2.22229 2.23331 2.24355 2.24666 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3.53814 3.54605 3.55661 3.56995 3.57911 3.58931 3.60557 3.61576 3.62227 3.63363 3.63633 3.65119 3.66373 3.67300 3.67510 3.69396 3.70362 3.70993 3.73399 3.76613 3.76978 3.77357 3.79111 3.79794 3.80608 3.82011 3.82558 3.83941 3.86003 3.87825 3.89410 3.93189 3.96541 3.96769 3.98670 3.99403 4.00675 4.01946 4.03701 4.05336 4.06583 4.07849 4.08449 4.10832 4.13039 4.14271 4.15684 4.16189 4.16794 4.18901 4.19844 4.21232 4.22398 4.23057 4.24912 4.25687 4.27092 4.27566 4.27965 4.29206 4.30081 4.30925 4.32632 4.33782 4.34285 4.35292 4.36957 4.38059 4.38103 4.38905 4.40668 4.41441 4.42118 4.42170 4.43826 4.44303 4.46498 4.48133 4.48646 4.49095 4.50700 4.53531 4.54845 4.56226 4.57055 4.57549 4.59534 4.60004 4.61911 4.63965 4.65019 4.66396 4.68861 4.70405 4.71330 4.71910 4.73599 4.75985 4.77809 4.80000 4.82145 4.84968 4.85962 4.86424 4.89276 4.92266 4.93662 4.94954 4.96857 5.00035 5.07709 5.09035 5.11374 5.15259 5.15621 5.19947 5.23684 5.24935 5.25394 5.25713 5.26718 5.27195 5.28727 5.30354 5.32212 5.34691 5.36352 5.44376 5.45152 5.47997 5.49504 5.50452 5.55067 5.56037 5.58185 5.61627 5.64764 5.68379 5.71338 5.76838 5.78208 5.82536 5.83265 5.84216 5.85156 5.87434 5.92769 5.93442 5.97556 5.99676 6.04788 6.10617 6.14084 6.15066 6.17760 6.25929 6.39356 6.46148 6.54841 6.55627 6.61197 7.10207 7.11574 7.12944 7.14138 7.16453 7.18446 7.18854 7.20152 7.22639 7.24102 7.26634 7.27125 7.28980 7.30362 7.31366 7.32695 7.34182 7.36603 7.38148 7.39963 7.40547 7.41605 7.43001 7.43984 7.44176 7.45809 7.48377 7.49408 7.51250 7.53571 7.59512 7.61456 7.62824 7.63718 7.64164 7.66555 7.69494 7.72274 7.79706 7.82120 7.83169 7.84730 7.85093 7.86068 7.86867 7.90922 7.94374 7.96665 7.98025 8.01200 8.03233 8.07308 8.10240 8.16584 8.18077 8.21322 8.27165 8.27951 8.29476 8.33915 8.36538 8.39185 8.42406 8.43937 8.46370 8.47670 8.54833 8.64748 8.81051 9.35460 10.02995 10.14611 10.44766 10.54366 10.59472 10.62968 10.66983 10.80938 11.08457 11.09107 11.38388 11.93636 14.50520 14.51404 14.61538 14.96873 15.09213 24.03153 24.12966 24.41858 24.48798 24.51180 24.55425 24.92895 24.96263 25.06539 25.35017 25.40059 25.56127 25.76929 25.77886 26.03951 26.45188 27.06855 27.29076 28.16041 28.57482 36.20267 36.32965 50.28670 216.04063 216.18275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.941054 -0.405359 -0.776058 -0.343626 -0.999404 0.414058 -0.357486 1.217289 0.985246 -0.307903 0.054280 0.292258 0.081767 -1.069474 -1.050867 1.324743 -0.021471 -0.099613 -0.476902 0.154711 0.198254 0.179279 0.166997 0.204179 0.228705 0.151694 0.171910 0.170283 0.173558 0.192767 0.135851 0.175834 0.175552 -0.00000 -2.1970 -6.0778 -2.3229 6.8675 -122.8553 -147.5735 -119.1024 1.7066 -3.8561 -0.9870 6.9884 -17.7298 10.7413 1.7066 -3.8561 -0.9870 -66.7120 -116.2393 -9.5855 8.2062 -5.6154 5.8417 10.1924 0.2748 4.8601 1.4995 -3782.4975 -3477.3920 -1127.5955 18.8427 -30.1364 91.6907 88.2981 -22.5540 -4.1511 -1122.6328 -780.1472 -663.0049 28.4364 -41.0606 -5.6349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS22 PAULAPLA 2021-11-23T00:00:00.000 0 Single Point imazalil CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3590586 RMSD=3.812e-09 Dipole=-0.017783,2.6039874,0.7204643 Quadrupole=1.714702,-10.226597,8.511895,-6.7637641,2.5055482,-0.7851229 PG=C01 [X(C14H14Cl2N2O1)] 0 -0.2940400672 -0.1724508681 -2.1748645023 0 4.1613255335 -1.8595793911 0.3673147562 0 -0.8793709922 2.5270769313 1.213186354 0 -2.44380289 -0.7543943838 0.7215160217 0 -2.2836962205 -2.8805391376 0.0904020885 0 -1.0395132462 1.2804641272 0.5329345437 0 -2.0918816198 0.5125186628 1.3495207001 0 0.267111773 0.5099361259 0.4390669408 0 0.681582324 -0.1780565863 -0.7029006151 0 1.0965246923 0.4407298074 1.5642442338 0 -3.350123661 -0.9294170086 -0.3053447038 0 -1.8192476773 -1.9503038477 0.9060290604 0 -0.0411439943 3.4832081719 0.5218243493 0 1.8693384573 -0.9064123557 -0.742859639 0 2.2874226198 -0.2731256217 1.5624133844 0 2.6564480541 -0.9417824042 0.3993297661 0 -3.2452947157 -2.2429548519 -0.6741249169 0 -0.6185514064 3.9053995363 -0.7970940591 0 -0.0262752993 3.6681767691 -1.965733385 0 -1.4394295857 1.4559522352 -0.4675322795 0 -1.7127066869 0.3126183579 2.3522080452 0 -2.9910225794 1.1229860653 1.4302124812 0 0.7954812824 0.9678857058 2.4615931525 0 -3.9664904256 -0.1195230452 -0.6597519576 0 -1.0500833084 -2.0828743697 1.6507631161 0 0.020971898 4.3302784866 1.2081886038 0 0.9646550674 3.0706056367 0.3891116979 0 2.1650168145 -1.4309479694 -1.6409813316 0 2.9127571133 -0.3107689128 2.4446952706 0 -3.802204118 -2.7641902079 -1.4368736795 0 -1.5786046406 4.4157309714 -0.7586881527 0 -0.4650902126 3.990354247 -2.9044437061 0 0.9234615861 3.1431921692 -2.0199585207