Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization imazalil CONF16 gas EM64L-G16RevC.01 19-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 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:.6916,-1.0982,-2.2122;5.2799,-.8999,.5299;-.986,1.3683,1.03;-2.8107,-.802,.4607;-4.9106,-.2392,.8317;-.6204,.3077,.1925;-1.392,-.9273,.6575;.8644,.0162,.2567;1.541,-.6211,-.7782;1.6004,.3434,1.391;-3.4905,-1.0435,-.7028;-3.7145,-.3107,1.3428;-.6701,2.644,.5242;2.8948,-.9086,-.7088;2.9532,.0692,1.4899;3.5938,-.5547,.432;-4.7844,-.6935,-.4471;-1.6184,3.1593,-.5161;-2.8298,2.6891,-.7766;-.9025,.5226,-.8465;-1.0377,-1.8068,.1193;-1.1943,-1.0997,1.7173;1.1005,.8338,2.2158;-3.0036,-1.4374,-1.5793;-3.4356,-.0232,2.345;-.6726,3.3227,1.3826;.3537,2.6674,.1251;3.3932,-1.3994,-1.5325;3.5038,.3383,2.3801;-5.6297,-.7519,-1.114;-1.2477,4.0148,-1.073;-3.4439,3.1432,-1.5415;-3.2671,1.8544,-.2461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873861/Gau-10633.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873861/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF16/opt-b3lyp-po #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF16 gas 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 1.7336 1.7238 1.4 1.4082 1.4378 1.369 1.355 1.3027 1.3629 1.5287 1.5145 1.0978 1.0903 1.0918 1.3911 1.3912 1.3857 1.3838 1.082 1.3646 1.0773 1.0793 1.499 1.0943 1.0991 1.3839 1.0806 1.3852 1.0808 1.0784 1.3253 1.086 1.081 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 114.3837 126.2241 126.9109 106.6215 105.3527 107.3503 112.1096 110.5336 109.0562 108.4476 109.2516 112.7057 108.8705 108.9882 109.7221 109.3612 107.0291 122.2411 120.5332 117.1922 120.2101 117.5822 122.2057 121.9321 118.9242 119.1419 105.4441 122.1133 132.4413 112.1421 121.9188 125.9391 114.7575 106.238 111.0204 109.2527 109.2639 105.8867 118.7986 120.4363 120.7651 119.1265 120.5009 120.3726 119.3185 119.9439 120.7375 110.4343 121.719 127.845 126.3504 114.2536 119.3807 120.6204 123.1619 116.214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -162.9713 77.2841 -44.8698 78.6688 -160.5001 -45.8325 82.7835 -39.1954 -155.6133 -90.7772 147.244 30.8261 -175.294 5.0726 -0.6638 179.7028 175.338 -4.6688 0.7559 -179.2509 -0.5069 179.5003 0.0618 179.6281 66.0916 -172.4117 -55.3 -172.2332 -50.7364 66.3752 -53.3545 68.1423 -174.7461 -156.457 25.7055 84.8005 -93.0371 -33.5753 148.5871 0.6334 -178.8325 178.5395 -0.9265 178.853 -1.6405 0.9092 -179.5842 -179.1586 0.9022 0.3207 -179.6185 -0.2901 179.6703 -179.7956 0.1648 0.3846 -179.1481 179.9638 0.431 15.7209 -165.7186 -103.4386 75.1219 141.1436 -40.2958 -179.739 0.3421 0.1999 -179.719 179.7244 -0.3572 -0.236 179.6824 179.0596 -0.2126 0.5658 -178.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1654.0616386351 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 2.68D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.03D-07 NBFU= 515 Berny optimization. local minimum Step number 11 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00546 0.00713 0.00961 0.01563 0.01709 0.01738 0.01999 0.02217 0.02254 0.02264 0.02286 0.02290 0.02292 0.02301 0.02313 0.02323 0.02457 0.02477 0.02636 0.02791 0.03089 0.03253 0.04362 0.04675 0.05286 0.05556 0.05952 0.06606 0.07290 0.08353 0.09562 0.12250 0.12974 0.14304 0.14968 0.15603 0.15996 0.16000 0.16000 0.16002 0.16004 0.16022 0.16047 0.18281 0.19373 0.20681 0.21430 0.22405 0.23315 0.23628 0.24064 0.24844 0.24898 0.25025 0.25307 0.26255 0.28336 0.29202 0.29423 0.32527 0.32728 0.33396 0.33823 0.34245 0.34357 0.34624 0.34861 0.35236 0.35375 0.35839 0.35881 0.35910 0.35928 0.36092 0.36228 0.36389 0.40033 0.41438 0.43580 0.44055 0.45244 0.45560 0.47361 0.47586 0.48070 0.48299 0.49580 0.52179 0.53876 0.58290 0.61892 0.65851 -4.69808976e-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 3.33511 3.31608 2.68286 2.69876 2.74173 2.61154 2.58503 2.48398 2.60223 2.90387 2.87632 2.06860 2.06129 2.06345 2.64184 2.64154 2.62996 2.62745 2.04677 2.59167 2.03628 2.03912 2.84609 2.06939 2.07772 2.62698 2.04297 2.62919 2.04478 2.03875 2.51194 2.05724 2.04758 2.04523 1.99739 2.20233 2.21623 1.86028 1.83921 1.86089 1.95849 1.91755 1.91506 1.89661 1.91373 1.96817 1.89930 1.89918 1.91402 1.89329 1.88827 2.13555 2.10053 2.04647 2.10026 2.04868 2.13423 2.12788 2.06123 2.09402 1.84286 2.12427 2.31602 1.95484 2.12353 2.20475 2.00199 1.84010 1.92280 1.91449 1.91714 1.86083 2.06828 2.10488 2.11003 2.07522 2.11020 2.09776 2.07861 2.09034 2.11423 1.92751 2.12166 2.23399 2.19464 1.99203 2.09638 2.11222 2.12959 2.04134 -2.82967 1.35639 -0.77744 1.38506 -2.79009 -0.78867 1.44353 -0.68426 -2.73818 -1.58441 2.57098 0.51706 -3.05724 0.09150 -0.01031 3.13842 3.05753 -0.07240 0.01159 -3.11834 -0.00768 3.12159 0.00078 3.13504 1.18157 -2.98216 -0.92327 -2.97674 -0.85728 1.20161 -0.88444 1.23502 -2.98928 -2.76963 0.41156 1.44819 -1.65381 -0.63363 2.54756 0.02070 -3.11459 3.12386 -0.01143 3.11416 -0.03869 0.01019 3.14052 -3.13009 0.01140 0.00538 -3.13632 -0.00301 3.13751 -3.13313 0.00739 0.00608 -3.12758 3.13941 0.00575 0.20167 -2.95756 -1.86490 1.25905 2.37838 -0.78085 -3.13913 0.00235 0.00257 -3.13914 3.13797 -0.00350 -0.00255 3.13916 3.12779 -0.00473 0.00481 -3.12771 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 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-0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00013 0.00002 0.00011 0.00008 -0.00015 0.00007 0.00010 0.00019 0.00023 0.00029 0.00030 0.00028 -0.00015 -0.00015 -0.00024 -0.00032 -0.00032 -0.00041 -0.00014 -0.00020 -0.00000 -0.00006 0.00025 0.00014 0.00010 -0.00001 -0.00016 -0.00004 0.00015 0.00010 -0.00007 -0.00004 0.00002 -0.00016 -0.00014 -0.00007 -0.00017 -0.00014 -0.00008 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00007 -0.00005 -0.00008 0.00001 0.00004 0.00000 0.00004 0.00004 0.00011 0.00007 0.00014 -0.00009 -0.00003 -0.00002 0.00004 0.00009 0.00003 0.00007 0.00001 0.00007 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00000 -0.00008 -0.00007 -0.00002 0.00005 0.00004 0.00011 3.33511 3.31611 2.68282 2.69878 2.74170 2.61153 2.58503 2.48399 2.60222 2.90384 2.87644 2.06857 2.06128 2.06344 2.64179 2.64153 2.62993 2.62744 2.04677 2.59163 2.03628 2.03912 2.84615 2.06938 2.07772 2.62695 2.04298 2.62919 2.04478 2.03875 2.51196 2.05721 2.04756 2.04524 1.99734 2.20237 2.21621 1.86027 1.83918 1.86094 1.95842 1.91758 1.91500 1.89669 1.91371 1.96813 1.89934 1.89915 1.91402 1.89326 1.88834 2.13557 2.10047 2.04650 2.10023 2.04872 2.13422 2.12786 2.06121 2.09406 1.84286 2.12425 2.31604 1.95485 2.12351 2.20476 2.00201 1.84011 1.92275 1.91448 1.91717 1.86083 2.06826 2.10490 2.11003 2.07520 2.11024 2.09775 2.07858 2.09033 2.11427 1.92755 2.12164 2.23397 2.19451 1.99205 2.09649 2.11230 2.12944 2.04141 -2.82957 1.35658 -0.77721 1.38535 -2.78979 -0.78839 1.44338 -0.68441 -2.73842 -1.58473 2.57067 0.51665 -3.05738 0.09129 -0.01032 3.13836 3.05778 -0.07226 0.01170 -3.11834 -0.00783 3.12155 0.00093 3.13513 1.18150 -2.98220 -0.92326 -2.97689 -0.85741 1.20153 -0.88461 1.23488 -2.98936 -2.76964 0.41153 1.44821 -1.65380 -0.63366 2.54752 0.02071 -3.11457 3.12388 -0.01140 3.11413 -0.03877 0.01015 3.14044 -3.13008 0.01144 0.00538 -3.13628 -0.00297 3.13762 -3.13305 0.00753 0.00599 -3.12761 3.13938 0.00578 0.20176 -2.95753 -1.86483 1.25906 2.37845 -0.78085 -3.13913 0.00233 0.00253 -3.13919 3.13796 -0.00350 -0.00263 3.13909 3.12777 -0.00468 0.00485 -3.12760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001698 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.291165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7649 1.7548 1.4197 1.4281 1.4509 1.382 1.3679 1.3145 1.377 1.5367 1.5221 1.0947 1.0908 1.0919 1.398 1.3978 1.3917 1.3904 1.0831 1.3715 1.0776 1.0791 1.5061 1.0951 1.0995 1.3901 1.0811 1.3913 1.0821 1.0789 1.3293 1.0886 1.0835 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 126.1844 126.9804 106.5863 105.3792 106.6213 112.2132 109.8676 109.7251 108.6678 109.6485 112.7677 108.8217 108.8149 109.6655 108.4774 108.1897 122.3581 120.3513 117.2539 120.3363 117.3805 122.2823 121.9188 118.0998 119.9783 105.5882 121.7117 132.6985 112.0039 121.6691 126.3231 114.7059 105.4298 110.1682 109.6922 109.8442 106.6178 118.5035 120.6008 120.8957 118.9016 120.9056 120.1928 119.0955 119.7679 121.1367 110.4383 121.562 127.9981 125.7436 114.135 120.1137 121.0212 122.0167 116.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.1279 77.7155 -44.5439 79.3579 -159.8603 -45.1876 82.7083 -39.2052 -156.8864 -90.78 147.3064 29.6252 -175.1669 5.2425 -0.5909 179.8185 175.1838 -4.148 0.6642 -178.6676 -0.44 178.8541 0.0449 179.6245 67.6989 -170.865 -52.8997 -170.5544 -49.1183 68.847 -50.6746 70.7616 -171.2732 -158.6882 23.5805 82.9751 -94.7561 -36.3044 145.9644 1.1861 -178.4528 178.9838 -0.6551 178.4284 -2.217 0.5841 179.9387 -179.3409 0.6531 0.3081 -179.6979 -0.1722 179.7662 -179.515 0.4234 0.3485 -179.1969 179.8747 0.3292 11.5549 -169.4558 -106.8511 72.1383 136.2712 -44.7395 -179.8586 0.1348 0.1474 -179.8592 179.7927 -0.2007 -0.1461 179.8605 179.2093 -0.271 0.2756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395338122 0 0 0 0 0 0 0 0 0 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:.6916,-1.0982,-2.2122;5.2799,-.8999,.5299;-.986,1.3683,1.03;-2.8107,-.802,.4607;-4.9106,-.2391,.8317;-.6204,.3077,.1925;-1.392,-.9273,.6575;.8644,.0162,.2567;1.541,-.6211,-.7782;1.6004,.3434,1.391;-3.4905,-1.0436,-.7028;-3.7145,-.3107,1.3428;-.6701,2.644,.5242;2.8948,-.9086,-.7088;2.9532,.0692,1.4899;3.5938,-.5547,.432;-4.7844,-.6935,-.4471;-1.6184,3.1593,-.5161;-2.8298,2.6891,-.7766;-.9025,.5226,-.8465;-1.0377,-1.8068,.1193;-1.1943,-1.0997,1.7173;1.1005,.8338,2.2158;-3.0036,-1.4374,-1.5793;-3.4356,-.0232,2.345;-.6726,3.3227,1.3826;.3537,2.6674,.1251;3.3932,-1.3994,-1.5325;3.5038,.3383,2.3801;-5.6298,-.7518,-1.114;-1.2477,4.0148,-1.073;-3.4439,3.1432,-1.5415;-3.2671,1.8544,-.2461; 0.000000 5.348898 0.000000 4.405687 6.682514 0.000000 4.415764 8.091514 2.892051 0.000000 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3.146882 3.599065 5.316558 4.442769 3.116599 6.130561 4.448004 0.000000 4.536659 6.172852 2.081136 4.724938 6.075740 2.567033 4.048562 2.730493 3.671748 2.923358 5.433008 5.202825 1.099479 4.533007 3.939067 4.625798 6.191390 2.145087 3.301437 2.666337 4.708941 4.370117 2.828314 5.597645 5.154303 1.759745 0.000000 2.826366 2.863344 5.824864 6.560661 8.743840 4.711786 5.302053 3.419291 2.153474 3.863325 6.942168 7.782625 6.169114 1.081094 3.404232 2.155140 8.287972 6.956322 7.522163 4.798778 4.750790 5.671713 4.946370 6.376069 8.020867 6.947629 5.419523 0.000000 5.620074 2.867646 4.818860 6.767180 8.676466 4.689790 5.394638 3.418068 3.855933 2.156264 7.828888 7.418953 5.133999 3.400217 1.082053 2.149608 8.897359 6.553611 7.461962 5.478730 5.546471 5.033002 2.487380 7.857182 7.059634 5.229852 4.529432 4.295340 0.000000 6.392488 11.093284 5.595704 3.248315 2.148349 5.317479 4.626987 6.714285 7.188340 7.788014 2.206043 3.166565 6.282197 8.549562 9.064382 9.387077 1.078861 5.663930 4.449498 4.913165 4.899068 5.304180 7.737351 2.766988 4.182611 6.955558 7.027512 9.056035 9.913951 0.000000 5.773787 8.470410 3.420164 5.321181 5.909796 4.034646 5.290453 4.801334 5.559051 5.303176 5.602878 5.518799 2.189581 6.592598 6.373209 6.936072 5.945824 1.088645 2.098609 3.587839 6.027003 5.834954 5.120855 5.843502 5.673961 2.608661 2.449494 7.318471 6.973669 6.503632 0.000000 6.021529 9.907192 3.978611 4.419642 4.289001 4.361886 5.038092 5.634636 6.333852 6.475908 4.244526 4.419270 3.505034 7.619206 7.737390 8.227516 4.153182 2.103691 1.083532 3.708174 5.746001 5.746996 6.301311 4.615407 4.903384 4.065985 4.183496 8.271872 8.473844 4.445098 2.433900 0.000000 5.255900 8.986213 2.611689 2.699691 2.846904 3.014340 3.380332 4.477456 5.365827 5.290655 2.897714 2.651107 2.799492 6.708827 6.645338 7.243333 2.962419 2.112757 1.082289 2.674368 4.215829 3.994353 5.044367 3.525440 3.119876 3.416271 3.680730 7.465817 7.374535 3.644461 3.075053 1.846273 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:-.8439,-1.9578,1.5691;-5.4817,-.0219,-.4257;1.0724,1.5526,-.4267;2.6168,-.8726,-.9402;4.7928,-.4619,-1.148;.5799,.2675,-.0782;1.1814,-.7225,-1.0879;-.9396,.1989,-.1342;-1.6709,-.7707,.5582;-1.658,1.0933,-.9329;3.2625,-1.6921,-.034;3.5894,-.1498,-1.575;.9574,2.5301,.608;-3.0581,-.8515,.4809;-3.0437,1.0393,-1.0334;-3.7322,.0634,-.3198;4.5995,-1.4255,-.1834;2.0181,2.4464,1.6739;3.1261,1.7146,1.611;.9238,-.0031,.9252;.7113,-1.6995,-.9687;.9669,-.3618,-2.096;-1.1052,1.8508,-1.4747;2.7194,-2.3694,.6043;3.3486,.5884,-2.3243;1.0189,3.4991,.1015;-.0396,2.4789,1.0688;-3.5968,-1.6096,1.032;-3.5837,1.7424,-1.6538;5.4289,-1.8744,.3406;1.8235,3.069,2.5455;3.8464,1.7213,2.4204;3.3564,1.0948,.7542; 0.6038737 0.1618055 0.1506557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 528 528 529 529 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= 2.82D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.58D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 -1.42731366e+00 2.49203972e-01 3.04561698e-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 -0.006329629 -0.004290220 -0.012418959 0.014312475 -0.002926398 0.000854151 -0.005508352 -0.000789099 0.010323717 0.005589557 -0.001768305 0.000723221 -0.013592798 0.004394878 0.004385334 0.002861862 -0.006274641 -0.007076323 0.004214468 -0.004999985 0.002077950 -0.000591826 0.001300747 0.000486213 0.002892280 0.001138401 0.004066267 -0.001363842 0.002297571 0.004720128 0.001471181 -0.004037645 -0.011145473 0.004506141 0.003871339 0.015785595 0.003654963 0.009857175 -0.001655821 0.002606563 -0.002325050 -0.004054762 0.001439759 0.001718651 0.004927527 -0.006109582 0.001189355 -0.000436303 -0.008144612 -0.001645671 -0.010444250 0.000416725 0.002921518 -0.001653722 -0.004403077 -0.001748783 -0.000697240 -0.000664240 0.000552499 0.001931200 0.000451449 -0.000034447 -0.001169533 0.000231511 0.001741234 0.000723583 -0.001697241 0.000799794 -0.000244358 0.000398349 -0.000104245 0.000022204 0.000754473 0.000173852 -0.000106744 -0.000264821 -0.000044489 0.001346800 0.000988718 -0.001392033 -0.000000744 0.000274581 -0.000283469 -0.000409266 0.001003396 0.000027377 0.000676254 -0.000454460 -0.000021459 -0.000466498 0.001000405 0.001445852 -0.000822302 -0.001102593 0.000967043 -0.001473946 0.001158218 -0.001711351 0.001226102 0.015785595 0.004392262 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.28221777505 -1647.28221898708 -0.000001212035 -1647.28221899479 -0.000000007710 -1647.28221900198 -0.000000007190 -1647.28221900284 -0.000000000862 -1647.28221900308 -0.000000000231 -1647.28221900305 0.000000000020 -1647.28221900298 0.000000000075 -1647.28221900 8 1.642017137203e+03 -7.162488436814e+03 2.230649879893e+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) PT54440.600S 2021-11-19T12:07:55.000 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 0.368939 0.409111 -0.040038 0.189745 -0.141027 -0.187904 -0.959802 0.150903 -0.266489 -0.194101 0.022870 -0.076676 -0.397849 -0.008216 -0.886802 0.448832 -0.308126 0.021503 -0.325108 0.204505 0.185476 0.193316 0.140850 0.133185 0.128001 0.170988 0.150114 0.163350 0.150506 0.123782 0.129817 0.133482 0.172861 -0.00000 -101.57882 -101.57261 -19.15165 -14.37717 -14.29351 -10.26911 -10.26521 -10.25800 -10.23924 -10.23804 -10.22285 -10.22110 -10.21758 -10.21200 -10.21142 -10.20015 -10.18463 -10.18398 -10.16832 -9.49358 -9.48714 -7.25809 -7.25181 -7.24844 -7.24806 -7.24194 -7.24158 -1.06700 -1.02461 -0.93257 -0.89843 -0.89377 -0.85303 -0.81381 -0.78597 -0.77495 -0.75789 -0.73966 -0.70218 -0.66590 -0.64490 -0.61358 -0.60463 -0.58292 -0.57197 -0.55416 -0.53774 -0.52968 -0.50419 -0.49934 -0.49057 -0.48488 -0.46373 -0.46175 -0.45539 -0.44099 -0.44028 -0.43067 -0.42449 -0.41751 -0.40908 -0.40302 -0.40065 -0.39558 -0.38243 -0.37351 -0.34656 -0.34525 -0.34093 -0.33477 -0.29640 -0.28562 -0.28163 -0.27465 -0.27296 -0.26570 -0.23644 -0.05291 -0.05093 -0.02272 -0.01102 -0.00720 -0.00001 0.00572 0.00903 0.01245 0.01889 0.02481 0.03143 0.03350 0.03506 0.03880 0.04227 0.04586 0.05211 0.05311 0.05768 0.06468 0.06587 0.06834 0.07538 0.07853 0.08240 0.08834 0.09167 0.09404 0.09938 0.10112 0.10641 0.10678 0.10790 0.11234 0.11396 0.12183 0.12200 0.13182 0.13455 0.13669 0.13962 0.14285 0.14741 0.15219 0.15363 0.15654 0.16079 0.16505 0.16748 0.17248 0.17266 0.17435 0.17731 0.18242 0.18588 0.18718 0.19189 0.19340 0.19637 0.19739 0.20440 0.20602 0.21060 0.21087 0.21330 0.21518 0.21983 0.22291 0.22677 0.22846 0.23174 0.23393 0.24021 0.24309 0.24345 0.24947 0.25081 0.25310 0.26023 0.26355 0.26826 0.26934 0.27550 0.27818 0.28341 0.28618 0.28946 0.28977 0.29742 0.30580 0.30621 0.30752 0.31230 0.32071 0.32426 0.32806 0.33545 0.34198 0.35267 0.36118 0.36817 0.38000 0.38964 0.40032 0.40796 0.41155 0.41756 0.43327 0.44106 0.44385 0.45111 0.45563 0.45750 0.46502 0.47334 0.47992 0.48328 0.48496 0.50515 0.50693 0.51332 0.51807 0.52712 0.53967 0.54349 0.54776 0.56016 0.56995 0.57498 0.57943 0.58462 0.59215 0.59632 0.60620 0.61132 0.61853 0.62382 0.62581 0.64119 0.64330 0.64652 0.65501 0.65917 0.66208 0.67050 0.67559 0.68167 0.68607 0.69214 0.69765 0.70242 0.70617 0.71003 0.71302 0.71585 0.72173 0.73540 0.74132 0.74202 0.75070 0.75149 0.77940 0.78981 0.79309 0.80187 0.80983 0.82055 0.82991 0.83658 0.84031 0.84147 0.84616 0.85157 0.85289 0.86401 0.87763 0.88375 0.89328 0.89369 0.90464 0.91101 0.91634 0.92466 0.92682 0.93650 0.94550 0.95167 0.95740 0.96735 0.97110 0.98586 0.98869 0.99131 1.00783 1.01992 1.02905 1.03639 1.04846 1.06836 1.07374 1.08068 1.08663 1.10971 1.12624 1.13153 1.13789 1.16932 1.17391 1.18900 1.19523 1.20755 1.21785 1.23334 1.23828 1.24288 1.26440 1.27534 1.29706 1.29815 1.30988 1.33238 1.33686 1.35035 1.37942 1.39317 1.40111 1.42651 1.43885 1.45895 1.47487 1.48268 1.49729 1.50171 1.52097 1.52381 1.53067 1.54569 1.54969 1.56357 1.57659 1.58576 1.59609 1.59723 1.60395 1.61847 1.62919 1.64149 1.64709 1.65828 1.67035 1.67588 1.68597 1.69791 1.70624 1.71086 1.71657 1.73020 1.73830 1.74144 1.75331 1.77103 1.77781 1.79008 1.80284 1.80689 1.82593 1.85280 1.85996 1.86614 1.87756 1.88371 1.89209 1.90251 1.91949 1.92145 1.94175 1.94436 1.95718 1.96784 1.97802 1.98928 1.99646 2.02112 2.04011 2.05292 2.05702 2.06397 2.06964 2.09495 2.11835 2.12050 2.13377 2.16541 2.20887 2.21192 2.22214 2.23527 2.24285 2.24863 2.25233 2.26213 2.26835 2.28184 2.30518 2.31101 2.31468 2.34604 2.36606 2.38815 2.39928 2.41465 2.42957 2.43992 2.45527 2.47923 2.49217 2.49870 2.51227 2.52635 2.54137 2.54759 2.55931 2.57135 2.58426 2.59462 2.61582 2.61867 2.63639 2.64520 2.65082 2.65976 2.67216 2.68129 2.69125 2.71141 2.71655 2.72480 2.74810 2.75144 2.75497 2.77299 2.77435 2.78685 2.79698 2.81091 2.82225 2.83146 2.83613 2.84863 2.86169 2.87402 2.88904 2.91070 2.92250 2.93872 2.95945 2.96283 2.97033 2.98882 2.99793 3.01332 3.02965 3.06855 3.08655 3.09884 3.12918 3.15214 3.16803 3.19148 3.20519 3.24314 3.25847 3.26452 3.32662 3.35182 3.39670 3.42420 3.46756 3.53224 3.54169 3.59819 3.61014 3.61901 3.65896 3.76125 3.78293 3.79115 3.80950 3.81595 3.83294 3.85679 3.93446 3.96387 3.97620 4.01290 4.02892 4.07116 4.11710 4.14156 4.22144 4.28752 4.36049 4.51494 4.77228 4.81393 5.00834 5.19667 5.27465 5.43819 5.71235 9.76324 9.81633 23.47271 23.77293 23.82442 23.82762 23.85654 23.87743 23.88652 23.92341 23.96261 24.02560 24.05171 24.13693 24.16368 24.27966 25.81641 25.88539 26.09465 26.33224 26.57341 26.72966 35.52289 35.68344 49.95192 215.75384 215.81867 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 0.380126 0.418862 -0.060070 0.176621 -0.139381 -0.185320 -0.921765 0.161073 -0.278340 -0.202103 0.033408 -0.082433 -0.387311 -0.023204 -0.915153 0.443040 -0.320553 0.010503 -0.319720 0.208127 0.185860 0.192576 0.144952 0.135571 0.131274 0.171090 0.152473 0.166367 0.153279 0.126873 0.130644 0.134446 0.178187 -0.00000 -1.40597808e+00 2.94330725e-01 2.95761223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5736 0.7481 0.7518 3.7277 -156.4810 -120.5190 -124.7531 -2.5863 9.3148 -1.8786 -22.5633 13.3987 9.1646 -2.5863 9.3148 -1.8786 -129.8581 9.4722 -2.7745 -8.3964 -11.5378 57.1776 -8.1664 10.6790 8.4295 0.7724 -8118.6888 -1499.5690 -927.8047 -30.9511 299.9667 -4.7401 -30.3063 12.8992 -19.7105 -1447.3611 -1397.6753 -387.7641 -82.3963 31.7179 21.1014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1647.282219 6.982E-9 1.114E-5 -16.9153179,8.1642774,8.7510405,2.2093503,6.8006102,1.1536901 C01 [X(C14H14Cl2N2O1)] 1.4491025 0.195725 -0.1125762 -0.000003723 0.000002021 0.000002379 0.000005964 -0.000001765 0.000000133 0.000012398 -0.000020008 -0.000004197 0.000009677 0.000012108 -0.000012371 -0.000009136 -0.000014038 0.000004361 -0.000053491 0.000020505 0.000000862 0.000004593 -0.000019003 0.000007997 0.000042087 -0.000020917 -0.000014363 0.000002644 0.000006595 0.000014826 -0.000001141 -0.000000204 0.000001376 -0.000021464 -0.000000067 0.000005477 0.000002454 0.000007544 -0.000006710 0.000005188 -0.000006730 0.000009709 0.000000380 0.000000436 0.000007983 0.000000307 0.000005190 0.000001438 -0.000024385 0.000001656 -0.000006091 0.000026546 0.000005744 0.000005086 -0.000001776 0.000024408 -0.000024331 -0.000018859 0.000000073 -0.000012712 0.000008473 -0.000000865 0.000004126 -0.000000540 0.000004705 -0.000000017 -0.000002848 0.000006584 0.000000368 -0.000002485 0.000002887 -0.000002970 0.000002569 0.000002656 0.000000084 0.000001013 0.000003192 -0.000000950 -0.000001535 -0.000004423 -0.000001897 0.000001251 -0.000003329 0.000001631 0.000000919 0.000000360 -0.000000491 0.000000859 -0.000004632 -0.000000452 0.000000676 0.000001026 -0.000000165 0.000001178 -0.000006372 0.000005161 0.000003660 -0.000002406 0.000004242 0.000008546 -0.000002932 0.000010479 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:.6673,-1.1825,-2.213;5.3312,-.9328,.5114;-.9775,1.3766,1.0617;-2.8269,-.7998,.4505;-4.9502,-.2214,.7722;-.6117,.3064,.2035;-1.3993,-.9253,.6766;.8809,.0125,.2543;1.546,-.6622,-.7736;1.6345,.3756,1.3742;-3.4916,-1.0603,-.7327;-3.7552,-.2884,1.3155;-.6711,2.6747,.5511;2.9046,-.9579,-.7114;2.9929,.0943,1.4689;3.6166,-.5712,.4182;-4.7963,-.7013,-.5093;-1.6495,3.1975,-.4676;-2.8362,2.668,-.7476;-.9066,.537,-.8252;-1.0376,-1.8139,.1575;-1.2225,-1.0595,1.7457;1.1331,.8999,2.1785;-2.9831,-1.4705,-1.5896;-3.4888,.0214,2.3141;-.6588,3.3357,1.4241;.3456,2.6872,.1329;3.3927,-1.4769,-1.5245;3.5614,.3863,2.342;-5.6294,-.767,-1.1916;-1.318,4.0977,-.9821;-3.4867,3.1162,-1.4892;-3.2018,1.7814,-.2459; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization imazalil CONF16 gas 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:.6673,-1.1825,-2.213;5.3312,-.9328,.5114;-.9775,1.3766,1.0617;-2.8269,-.7998,.4505;-4.9502,-.2214,.7722;-.6117,.3064,.2035;-1.3993,-.9253,.6766;.8809,.0125,.2543;1.546,-.6622,-.7736;1.6345,.3756,1.3742;-3.4916,-1.0603,-.7327;-3.7552,-.2884,1.3155;-.6711,2.6747,.5511;2.9046,-.9579,-.7114;2.9929,.0943,1.4689;3.6166,-.5712,.4182;-4.7963,-.7013,-.5093;-1.6495,3.1975,-.4676;-2.8362,2.668,-.7476;-.9066,.537,-.8252;-1.0376,-1.8139,.1575;-1.2225,-1.0595,1.7457;1.1331,.8999,2.1785;-2.9831,-1.4705,-1.5896;-3.4888,.0214,2.3141;-.6588,3.3357,1.4241;.3456,2.6872,.1329;3.3927,-1.4769,-1.5245;3.5614,.3863,2.342;-5.6294,-.767,-1.1916;-1.318,4.0977,-.9821;-3.4867,3.1162,-1.4892;-3.2018,1.7814,-.2459; Optimization imazalil CONF16 gas 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/gas/CONF16/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 1.7649 1.7548 1.4197 1.4281 1.4509 1.382 1.3679 1.3145 1.377 1.5367 1.5221 1.0947 1.0908 1.0919 1.398 1.3978 1.3917 1.3904 1.0831 1.3715 1.0776 1.0791 1.5061 1.0951 1.0995 1.3901 1.0811 1.3913 1.0821 1.0789 1.3293 1.0886 1.0835 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -162.1279 77.7155 -44.5439 79.3579 -159.8603 -45.1876 82.7083 -39.2052 -156.8864 -90.78 147.3064 29.6252 -175.1669 5.2425 -0.5909 179.8185 175.1838 -4.148 0.6642 -178.6676 -0.44 178.8541 0.0449 179.6245 67.6989 -170.865 -52.8997 -170.5544 -49.1183 68.847 -50.6746 70.7616 -171.2732 -158.6882 23.5805 82.9751 -94.7561 -36.3044 145.9644 1.1861 -178.4528 178.9838 -0.6551 178.4284 -2.217 0.5841 179.9387 -179.3409 0.6531 0.3081 -179.6979 -0.1722 179.7662 -179.515 0.4234 0.3485 -179.1969 179.8747 0.3292 11.5549 -169.4558 -106.8511 72.1383 136.2712 -44.7395 -179.8586 0.1348 0.1474 -179.8592 179.7927 -0.2007 -0.1461 179.8605 179.2093 -0.271 0.2756 -179.2048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00225 0.00248 0.00583 0.00658 0.00761 0.01110 0.01463 0.01530 0.01734 0.01742 0.01959 0.01989 0.02093 0.02338 0.02488 0.02533 0.02719 0.02842 0.02991 0.03169 0.03215 0.04217 0.04391 0.04624 0.05193 0.05267 0.05991 0.06117 0.06899 0.07226 0.07758 0.08508 0.10011 0.10208 0.10323 0.10630 0.11174 0.11311 0.11615 0.11643 0.12245 0.12439 0.12973 0.14079 0.15371 0.16099 0.16123 0.17105 0.18311 0.18557 0.19292 0.19933 0.21068 0.22849 0.23019 0.23628 0.24264 0.24431 0.24823 0.25781 0.26895 0.29283 0.30304 0.31284 0.31871 0.32692 0.33029 0.33684 0.34213 0.34377 0.34573 0.34702 0.35788 0.35865 0.36187 0.36368 0.36476 0.36692 0.36885 0.37175 0.37454 0.39638 0.39936 0.42115 0.43931 0.44057 0.46080 0.46344 0.48410 0.50674 0.53525 0.56997 0.62933 Angle between quadratic step and forces= 73.51 degrees. 1 2 0.00056216 0.00000022 0.00000014 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 3.33511 3.31608 2.68286 2.69876 2.74173 2.61154 2.58503 2.48398 2.60223 2.90387 2.87632 2.06860 2.06129 2.06345 2.64184 2.64154 2.62996 2.62745 2.04677 2.59167 2.03628 2.03912 2.84609 2.06939 2.07772 2.62698 2.04297 2.62919 2.04478 2.03875 2.51194 2.05724 2.04758 2.04523 1.99739 2.20233 2.21623 1.86028 1.83921 1.86089 1.95849 1.91755 1.91506 1.89661 1.91373 1.96817 1.89930 1.89918 1.91402 1.89329 1.88827 2.13555 2.10053 2.04647 2.10026 2.04868 2.13423 2.12788 2.06123 2.09402 1.84286 2.12427 2.31602 1.95484 2.12353 2.20475 2.00199 1.84010 1.92280 1.91449 1.91714 1.86083 2.06828 2.10488 2.11003 2.07522 2.11020 2.09776 2.07861 2.09034 2.11423 1.92751 2.12166 2.23399 2.19464 1.99203 2.09638 2.11222 2.12959 2.04134 -2.82967 1.35639 -0.77744 1.38506 -2.79009 -0.78867 1.44353 -0.68426 -2.73818 -1.58441 2.57098 0.51706 -3.05724 0.09150 -0.01031 3.13842 3.05753 -0.07240 0.01159 -3.11834 -0.00768 3.12159 0.00078 3.13504 1.18157 -2.98216 -0.92327 -2.97674 -0.85728 1.20161 -0.88444 1.23502 -2.98928 -2.76963 0.41156 1.44819 -1.65381 -0.63363 2.54756 0.02070 -3.11459 3.12386 -0.01143 3.11416 -0.03869 0.01019 3.14052 -3.13009 0.01140 0.00538 -3.13632 -0.00301 3.13751 -3.13313 0.00739 0.00608 -3.12758 3.13941 0.00575 0.20167 -2.95756 -1.86490 1.25905 2.37838 -0.78085 -3.13913 0.00235 0.00257 -3.13914 3.13797 -0.00350 -0.00255 3.13916 3.12779 -0.00473 0.00481 -3.12771 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00000 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00019 0.00006 0.00013 0.00009 -0.00018 0.00010 0.00021 0.00027 0.00033 0.00009 0.00007 0.00007 -0.00038 -0.00040 -0.00050 -0.00085 -0.00086 -0.00096 -0.00035 -0.00049 0.00003 -0.00011 0.00042 0.00038 0.00002 -0.00002 -0.00007 -0.00003 0.00009 0.00008 -0.00002 0.00002 0.00011 -0.00008 -0.00005 0.00004 -0.00012 -0.00008 0.00001 -0.00006 -0.00008 -0.00004 -0.00006 -0.00007 -0.00009 0.00004 0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00005 -0.00007 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00010 0.00005 0.00012 -0.00008 -0.00006 0.00008 0.00010 0.00062 0.00054 0.00066 0.00058 0.00059 0.00051 -0.00001 -0.00003 -0.00005 -0.00006 -0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00004 0.00003 0.00005 0.00001 0.00005 -0.00009 0.00002 -0.00002 -0.00002 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0.00001 -0.00006 -0.00008 -0.00004 -0.00006 -0.00007 -0.00009 0.00004 0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00005 -0.00007 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00010 0.00005 0.00012 -0.00008 -0.00006 0.00008 0.00010 0.00062 0.00054 0.00066 0.00058 0.00059 0.00051 -0.00001 -0.00003 -0.00005 -0.00006 -0.00001 0.00001 -0.00007 -0.00005 -0.00005 -0.00004 0.00003 0.00005 3.33511 3.31613 2.68277 2.69878 2.74171 2.61152 2.58502 2.48399 2.60221 2.90384 2.87646 2.06859 2.06128 2.06344 2.64178 2.64154 2.62994 2.62744 2.04677 2.59163 2.03628 2.03913 2.84619 2.06937 2.07771 2.62695 2.04297 2.62919 2.04478 2.03875 2.51196 2.05721 2.04755 2.04524 1.99734 2.20240 2.21620 1.86028 1.83919 1.86092 1.95844 1.91759 1.91503 1.89668 1.91369 1.96808 1.89936 1.89914 1.91405 1.89326 1.88834 2.13557 2.10046 2.04651 2.10023 2.04871 2.13423 2.12786 2.06121 2.09406 1.84286 2.12426 2.31604 1.95484 2.12352 2.20475 2.00197 1.84008 1.92276 1.91450 1.91720 1.86086 2.06824 2.10490 2.11004 2.07519 2.11025 2.09774 2.07858 2.09032 2.11428 1.92754 2.12165 2.23397 2.19445 1.99209 2.09651 2.11231 2.12941 2.04143 -2.82945 1.35666 -0.77711 1.38515 -2.79002 -0.78860 1.44315 -0.68466 -2.73869 -1.58526 2.57012 0.51610 -3.05759 0.09101 -0.01028 3.13832 3.05795 -0.07202 0.01162 -3.11835 -0.00775 3.12156 0.00088 3.13512 1.18155 -2.98214 -0.92317 -2.97682 -0.85732 1.20165 -0.88455 1.23494 -2.98927 -2.76969 0.41147 1.44815 -1.65387 -0.63370 2.54746 0.02074 -3.11458 3.12391 -0.01140 3.11413 -0.03875 0.01015 3.14045 -3.13011 0.01142 0.00539 -3.13628 -0.00297 3.13761 -3.13307 0.00751 0.00600 -3.12764 3.13949 0.00585 0.20229 -2.95702 -1.86424 1.25963 2.37898 -0.78034 -3.13913 0.00232 0.00253 -3.13920 3.13797 -0.00349 -0.00262 3.13910 3.12774 -0.00477 0.00484 -3.12766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.002869 0.000562 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.956202e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1642.5789122732 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 -0.0397115576 0.000000 5.407083 0.000000 4.469665 6.740595 0.000000 4.410274 8.159375 2.920679 0.000000 6.433639 10.309265 4.291829 2.224065 0.000000 3.113226 6.078488 1.419709 2.488358 4.407368 0.000000 3.561861 6.732464 2.371705 1.450859 3.621308 1.536663 0.000000 2.749812 4.556833 2.442580 3.800780 5.858719 1.522084 2.501377 0.000000 1.764862 4.006449 3.727398 4.543149 6.692187 2.559075 3.293523 1.398002 0.000000 4.028830 4.015157 2.814685 4.705223 6.639113 2.533947 3.373876 1.397843 2.387080 0.000000 4.416195 8.910973 3.934348 1.381965 2.257449 3.322416 2.526323 4.609109 5.053529 5.725243 0.000000 5.727808 9.144559 3.248388 1.367937 1.314467 3.387000 2.522694 4.765437 5.710240 5.430761 2.204624 0.000000 4.930460 7.003090 1.428123 4.090146 5.171716 2.394362 3.675035 3.095813 4.219688 3.358472 4.853190 4.344579 0.000000 2.703847 2.717387 4.864576 5.850189 8.027514 3.847014 4.522224 2.443267 1.391714 2.782243 6.397029 6.993436 5.251206 0.000000 4.538160 2.727517 4.192137 5.975470 7.979838 3.826100 4.578026 2.437683 2.773890 1.390385 6.944694 6.760620 4.574436 2.422480 0.000000 3.999423 1.754794 5.031247 6.447607 8.581230 4.323708 5.034962 2.802057 2.390786 2.395575 7.217352 7.431512 5.379372 1.390139 1.391309 0.000000 5.743223 10.181353 4.622604 2.193018 1.377039 4.362822 3.604999 5.772564 6.347926 6.786928 1.371454 2.141061 5.434921 7.707738 8.075686 8.464798 0.000000 5.253409 8.169947 2.470991 4.266993 4.911233 3.144142 4.285935 4.131383 5.020239 4.705343 4.646759 4.445715 1.506087 6.169810 5.910273 6.535999 5.010408 0.000000 5.408204 9.014294 2.897574 3.668963 3.889394 3.380866 4.123744 4.676816 5.504151 5.453884 3.785544 3.720369 2.524718 6.790102 6.746477 7.313695 3.905253 1.329264 0.000000 2.712897 6.546479 2.066437 2.664963 4.413351 1.094658 2.153239 2.153023 2.730608 3.364620 3.040112 3.657597 2.553290 4.095434 4.545813 4.820068 4.094224 2.785328 2.875912 0.000000 2.987480 6.439125 3.316678 2.077490 4.268797 2.163172 1.090788 2.650579 2.978017 3.662566 2.717128 3.324621 4.520677 4.126526 4.648164 4.824251 3.976203 5.087168 4.913469 2.551403 0.000000 4.388430 6.670062 2.542095 2.078261 3.942871 2.148771 1.091930 2.792386 3.764269 3.218676 3.360327 2.682181 3.959132 4.804177 4.379156 5.041532 4.240917 4.816898 4.766007 3.042699 1.767977 0.000000 4.882452 4.874593 2.434980 4.642856 6.343623 2.701287 3.464071 2.133848 3.365343 1.083106 5.805621 5.104097 3.008887 3.865304 2.147378 3.380843 6.704104 4.474757 5.238649 3.648810 4.020010 3.094327 0.000000 3.714405 8.592429 4.376927 2.153246 3.317833 3.463540 2.818045 4.530950 4.672476 5.789180 1.077554 3.230003 5.206738 5.974803 6.893104 6.956682 2.246405 4.982694 4.225873 2.987661 2.637328 3.793850 6.062988 0.000000 6.262402 9.052707 3.116327 2.141388 2.138344 3.579620 2.818493 4.830803 5.945679 5.220827 3.233218 1.079058 4.252870 7.140551 6.536926 7.377767 3.194345 4.605200 4.099302 4.097412 3.745362 2.574386 4.706543 4.209637 0.000000 5.949874 7.411698 2.017647 4.769735 5.611927 3.266263 4.388974 3.844821 5.067030 3.744873 5.656965 4.767925 1.095074 5.974358 4.882968 5.878301 6.095373 2.139857 3.146882 3.599065 5.316558 4.442769 3.116599 6.130561 4.448004 0.000000 4.536659 6.172852 2.081136 4.724938 6.075740 2.567033 4.048562 2.730493 3.671748 2.923358 5.433008 5.202825 1.099479 4.533007 3.939067 4.625798 6.191390 2.145087 3.301437 2.666337 4.708941 4.370117 2.828314 5.597645 5.154303 1.759745 0.000000 2.826366 2.863344 5.824864 6.560661 8.743840 4.711786 5.302053 3.419291 2.153474 3.863325 6.942168 7.782625 6.169114 1.081094 3.404232 2.155140 8.287972 6.956322 7.522163 4.798778 4.750790 5.671713 4.946370 6.376069 8.020867 6.947629 5.419523 0.000000 5.620074 2.867646 4.818860 6.767180 8.676466 4.689790 5.394638 3.418068 3.855933 2.156264 7.828888 7.418953 5.133999 3.400217 1.082053 2.149608 8.897359 6.553611 7.461962 5.478730 5.546471 5.033002 2.487380 7.857182 7.059634 5.229852 4.529432 4.295340 0.000000 6.392488 11.093284 5.595704 3.248315 2.148349 5.317479 4.626987 6.714285 7.188340 7.788014 2.206043 3.166565 6.282197 8.549562 9.064382 9.387077 1.078861 5.663930 4.449498 4.913165 4.899068 5.304180 7.737351 2.766988 4.182611 6.955558 7.027512 9.056035 9.913951 0.000000 5.773787 8.470410 3.420164 5.321181 5.909796 4.034646 5.290453 4.801334 5.559051 5.303176 5.602878 5.518799 2.189581 6.592598 6.373209 6.936072 5.945824 1.088645 2.098609 3.587839 6.027003 5.834954 5.120855 5.843502 5.673961 2.608661 2.449494 7.318471 6.973669 6.503632 0.000000 6.021529 9.907192 3.978611 4.419642 4.289001 4.361886 5.038092 5.634636 6.333852 6.475908 4.244526 4.419270 3.505034 7.619206 7.737390 8.227516 4.153182 2.103691 1.083532 3.708174 5.746001 5.746996 6.301311 4.615407 4.903384 4.065985 4.183496 8.271872 8.473844 4.445098 2.433900 0.000000 5.255900 8.986213 2.611689 2.699691 2.846904 3.014340 3.380332 4.477456 5.365827 5.290655 2.897714 2.651107 2.799492 6.708827 6.645338 7.243333 2.962419 2.112757 1.082289 2.674368 4.215829 3.994353 5.044367 3.525440 3.119876 3.416271 3.680730 7.465817 7.374535 3.644461 3.075053 1.846273 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:-.8439,-1.9578,1.5691;-5.4817,-.0219,-.4257;1.0724,1.5526,-.4267;2.6168,-.8726,-.9402;4.7928,-.4619,-1.148;.5799,.2675,-.0782;1.1814,-.7225,-1.0879;-.9396,.1989,-.1342;-1.6709,-.7707,.5582;-1.658,1.0933,-.9329;3.2625,-1.6921,-.034;3.5894,-.1498,-1.575;.9574,2.5301,.608;-3.0581,-.8515,.4809;-3.0437,1.0393,-1.0334;-3.7322,.0634,-.3198;4.5995,-1.4255,-.1834;2.0181,2.4464,1.6739;3.1261,1.7146,1.611;.9238,-.0031,.9252;.7113,-1.6995,-.9687;.9669,-.3618,-2.096;-1.1052,1.8508,-1.4747;2.7194,-2.3694,.6043;3.3486,.5884,-2.3243;1.0189,3.4991,.1015;-.0396,2.4789,1.0688;-3.5968,-1.6096,1.032;-3.5837,1.7424,-1.6538;5.4289,-1.8744,.3406;1.8235,3.069,2.5455;3.8464,1.7213,2.4204;3.3564,1.0948,.7542; 0.6038737 0.1618055 0.1506557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 2.82D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.58D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28221900313 -1647.28221900 1 1.642017137098e+03 -7.162488436023e+03 2.230649879207e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.39% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.37D-14 1.00D-09 XBig12= 2.72D+02 5.87D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.37D-14 1.00D-09 XBig12= 6.06D+01 8.11D-01. 99 vectors produced by pass 2 Test12= 3.37D-14 1.00D-09 XBig12= 6.05D-01 7.35D-02. 99 vectors produced by pass 3 Test12= 3.37D-14 1.00D-09 XBig12= 4.09D-03 6.98D-03. 99 vectors produced by pass 4 Test12= 3.37D-14 1.00D-09 XBig12= 1.29D-05 2.75D-04. 96 vectors produced by pass 5 Test12= 3.37D-14 1.00D-09 XBig12= 2.31D-08 1.14D-05. 43 vectors produced by pass 6 Test12= 3.37D-14 1.00D-09 XBig12= 3.10D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 3.37D-14 1.00D-09 XBig12= 4.14D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.582 -8.362 178.126 11.323 -22.856 158.198 379.770 -13.184 284.843 14.550 -60.742 257.709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56667.500S 2021-11-19T13:07:02.000 -101.57882 -101.57261 -19.15165 -14.37717 -14.29351 -10.26911 -10.26521 -10.25800 -10.23924 -10.23804 -10.22285 -10.22110 -10.21758 -10.21200 -10.21142 -10.20015 -10.18463 -10.18398 -10.16832 -9.49358 -9.48714 -7.25809 -7.25181 -7.24844 -7.24806 -7.24194 -7.24158 -1.06700 -1.02461 -0.93257 -0.89843 -0.89377 -0.85303 -0.81381 -0.78597 -0.77495 -0.75789 -0.73966 -0.70218 -0.66590 -0.64490 -0.61358 -0.60463 -0.58292 -0.57197 -0.55416 -0.53774 -0.52968 -0.50419 -0.49934 -0.49057 -0.48488 -0.46373 -0.46175 -0.45539 -0.44099 -0.44028 -0.43067 -0.42449 -0.41751 -0.40908 -0.40302 -0.40065 -0.39558 -0.38243 -0.37351 -0.34656 -0.34525 -0.34093 -0.33477 -0.29640 -0.28562 -0.28163 -0.27465 -0.27296 -0.26570 -0.23644 -0.05291 -0.05093 -0.02272 -0.01102 -0.00720 -0.00001 0.00572 0.00903 0.01245 0.01889 0.02481 0.03143 0.03350 0.03506 0.03880 0.04227 0.04586 0.05211 0.05311 0.05768 0.06468 0.06587 0.06834 0.07538 0.07853 0.08240 0.08834 0.09167 0.09404 0.09938 0.10112 0.10641 0.10678 0.10790 0.11234 0.11396 0.12183 0.12200 0.13182 0.13455 0.13669 0.13962 0.14285 0.14741 0.15219 0.15363 0.15654 0.16079 0.16505 0.16748 0.17248 0.17266 0.17435 0.17731 0.18242 0.18588 0.18718 0.19189 0.19340 0.19637 0.19739 0.20440 0.20602 0.21060 0.21087 0.21330 0.21518 0.21983 0.22291 0.22677 0.22846 0.23174 0.23393 0.24021 0.24309 0.24345 0.24947 0.25081 0.25310 0.26023 0.26355 0.26826 0.26934 0.27550 0.27818 0.28341 0.28618 0.28946 0.28977 0.29742 0.30580 0.30621 0.30752 0.31230 0.32071 0.32426 0.32806 0.33545 0.34198 0.35267 0.36118 0.36817 0.38000 0.38964 0.40032 0.40796 0.41155 0.41756 0.43327 0.44106 0.44385 0.45111 0.45563 0.45750 0.46502 0.47334 0.47992 0.48328 0.48496 0.50515 0.50693 0.51332 0.51807 0.52712 0.53967 0.54349 0.54776 0.56016 0.56995 0.57498 0.57943 0.58462 0.59215 0.59632 0.60620 0.61132 0.61853 0.62382 0.62581 0.64119 0.64330 0.64652 0.65501 0.65917 0.66208 0.67050 0.67559 0.68167 0.68607 0.69214 0.69765 0.70242 0.70617 0.71003 0.71302 0.71585 0.72173 0.73540 0.74132 0.74202 0.75070 0.75149 0.77940 0.78981 0.79309 0.80186 0.80983 0.82055 0.82991 0.83658 0.84031 0.84147 0.84616 0.85157 0.85289 0.86401 0.87763 0.88375 0.89328 0.89369 0.90464 0.91101 0.91634 0.92466 0.92682 0.93650 0.94550 0.95167 0.95740 0.96735 0.97110 0.98586 0.98869 0.99131 1.00783 1.01992 1.02905 1.03639 1.04846 1.06836 1.07374 1.08068 1.08663 1.10971 1.12624 1.13153 1.13789 1.16932 1.17391 1.18900 1.19523 1.20755 1.21785 1.23334 1.23828 1.24288 1.26440 1.27534 1.29706 1.29815 1.30988 1.33238 1.33686 1.35035 1.37942 1.39317 1.40111 1.42651 1.43885 1.45895 1.47487 1.48268 1.49729 1.50171 1.52097 1.52381 1.53067 1.54569 1.54969 1.56357 1.57659 1.58576 1.59609 1.59723 1.60395 1.61847 1.62919 1.64149 1.64709 1.65828 1.67035 1.67588 1.68597 1.69791 1.70624 1.71086 1.71657 1.73020 1.73830 1.74144 1.75331 1.77103 1.77781 1.79008 1.80284 1.80689 1.82593 1.85280 1.85996 1.86614 1.87756 1.88371 1.89209 1.90251 1.91949 1.92145 1.94175 1.94436 1.95718 1.96784 1.97802 1.98928 1.99646 2.02112 2.04011 2.05292 2.05702 2.06397 2.06964 2.09495 2.11835 2.12050 2.13377 2.16541 2.20887 2.21192 2.22214 2.23527 2.24285 2.24863 2.25233 2.26213 2.26835 2.28184 2.30518 2.31101 2.31468 2.34604 2.36606 2.38815 2.39928 2.41465 2.42957 2.43992 2.45527 2.47923 2.49217 2.49870 2.51227 2.52635 2.54137 2.54759 2.55931 2.57135 2.58426 2.59462 2.61582 2.61867 2.63639 2.64520 2.65082 2.65976 2.67216 2.68129 2.69125 2.71141 2.71655 2.72480 2.74810 2.75144 2.75497 2.77299 2.77435 2.78685 2.79698 2.81091 2.82225 2.83146 2.83613 2.84863 2.86169 2.87402 2.88904 2.91070 2.92250 2.93872 2.95945 2.96283 2.97033 2.98882 2.99793 3.01332 3.02965 3.06855 3.08655 3.09884 3.12918 3.15214 3.16803 3.19148 3.20519 3.24314 3.25847 3.26452 3.32662 3.35182 3.39670 3.42420 3.46756 3.53224 3.54169 3.59819 3.61014 3.61901 3.65896 3.76125 3.78293 3.79115 3.80950 3.81595 3.83294 3.85679 3.93446 3.96387 3.97620 4.01290 4.02892 4.07116 4.11710 4.14156 4.22144 4.28752 4.36049 4.51494 4.77228 4.81393 5.00834 5.19667 5.27465 5.43819 5.71235 9.76324 9.81633 23.47271 23.77293 23.82442 23.82762 23.85654 23.87743 23.88652 23.92341 23.96261 24.02560 24.05171 24.13693 24.16368 24.27966 25.81641 25.88539 26.09465 26.33224 26.57341 26.72966 35.52289 35.68344 49.95192 215.75384 215.81867 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 0.380126 0.418862 -0.060070 0.176621 -0.139380 -0.185320 -0.921765 0.161073 -0.278340 -0.202104 0.033408 -0.082433 -0.387311 -0.023203 -0.915153 0.443040 -0.320553 0.010502 -0.319720 0.208127 0.185860 0.192576 0.144952 0.135571 0.131274 0.171090 0.152473 0.166367 0.153279 0.126873 0.130644 0.134446 0.178187 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 0.380126 0.418862 -0.060070 0.176621 -0.139380 0.022807 -0.543329 0.161073 -0.278340 -0.057152 0.168979 0.048841 -0.063748 0.143164 -0.761874 0.443040 -0.193680 0.141147 -0.007087 0.00000 -1.40597723e+00 2.94328768e-01 2.95763099e-01 2.78581530e+02 -8.36194404e+00 1.78125780e+02 1.13225910e+01 -2.28556937e+01 1.58198409e+02 -4.0595 -0.5398 -0.0007 0.0013 0.0022 1.2435 29.2112 38.6346 43.7044 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 29.2080 38.6333 43.7035 65.1927 75.0220 82.6061 117.0033 136.9650 150.3907 170.0957 174.0362 181.7047 217.5232 274.1558 303.7848 344.8974 363.3397 375.9174 397.9178 434.6391 462.3648 498.6692 537.2096 565.2309 578.9664 631.9055 653.6061 670.8896 672.1548 706.7353 732.9120 736.1217 794.4933 818.7411 837.9758 849.0705 869.6525 882.1446 884.9874 903.6735 919.7721 970.1047 987.8041 1009.4090 1014.9901 1028.0006 1048.8115 1059.9707 1076.0659 1091.4096 1095.6916 1118.6844 1134.8249 1138.4255 1166.4590 1209.2797 1230.4352 1259.8014 1284.4113 1296.6934 1305.0421 1309.8469 1322.5646 1333.5473 1384.3701 1392.1069 1399.7029 1405.5905 1413.7308 1427.9380 1445.1034 1476.6127 1489.3134 1497.2637 1524.1234 1534.0948 1594.7862 1624.8263 1705.1077 2984.0451 3041.4674 3043.8049 3066.9615 3117.7776 3123.9657 3155.9920 3188.1768 3205.8509 3214.2126 3234.4866 3243.7038 3246.3368 3261.8934 8.5086 6.2290 5.4863 3.7357 3.7316 5.4940 5.6233 2.6467 4.7652 5.5805 6.6455 3.3735 7.5483 6.1123 5.4372 3.9799 4.2678 2.5551 9.5154 4.9728 4.0259 3.2422 3.8267 1.5072 3.6847 3.4064 2.8594 4.7422 4.4378 4.8234 1.2850 4.4033 5.0787 1.4438 2.0091 1.8123 1.3922 3.5775 1.4210 2.9219 6.1818 1.3262 1.3505 1.8471 1.7281 1.3402 3.3864 3.6294 2.6294 2.1062 1.4454 3.0208 2.2962 3.2281 1.5069 1.9202 1.7815 1.7994 1.4117 4.1452 1.4614 1.5521 1.2624 1.4664 5.5340 1.3955 1.3752 1.8368 2.3869 1.5964 1.1804 1.2057 1.0969 2.3701 2.7362 3.8324 7.1063 6.3457 4.6099 1.0684 1.0833 1.0935 1.0601 1.1066 1.0843 1.0668 1.0883 1.0948 1.0930 1.0919 1.0973 1.1124 1.1054 0.0043 0.0055 0.0062 0.0094 0.0124 0.0221 0.0454 0.0293 0.0635 0.0951 0.1186 0.0656 0.2104 0.2707 0.2956 0.2789 0.3320 0.2127 0.8877 0.5535 0.5071 0.4750 0.6507 0.2837 0.7277 0.8014 0.7197 1.2576 1.1813 1.4194 0.4067 1.4058 1.8888 0.5702 0.8312 0.7698 0.6204 1.6403 0.6557 1.4059 3.0812 0.7354 0.7764 1.1088 1.0489 0.8345 2.1948 2.4026 1.7938 1.4782 1.0224 2.2273 1.7423 2.4649 1.2080 1.6544 1.5891 1.6826 1.3722 4.1065 1.4665 1.5690 1.3011 1.5364 6.2488 1.5934 1.5874 2.1381 2.8108 1.9178 1.4524 1.5489 1.4335 3.1305 3.7448 5.3141 10.6488 9.8706 7.8968 5.6052 5.9041 5.9690 5.8752 6.3374 6.2348 6.2606 6.5178 6.6293 6.6527 6.7307 6.8022 6.9075 6.9295 0.6417 0.9143 0.7861 0.0294 2.0985 1.1606 0.8566 0.7518 0.7393 0.5969 0.4474 1.8715 0.0731 2.0126 2.7345 0.5063 1.8130 2.1511 4.3402 6.5477 11.7317 6.4433 18.5047 7.0994 8.8268 8.5616 10.3576 8.3555 15.2513 2.5038 36.3191 5.3784 50.2504 32.9719 18.7880 12.4973 2.4875 21.0914 12.5462 1.9061 6.9383 21.8604 0.1710 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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 -1647.282219 5.576E-9 1.114E-5 0.2554273 0.2730804 -1647.0091386 -1647.0081944 -1647.0746573 -16.9153009,8.1642709,8.75103,2.2093437,6.8006006,1.1536911 C01 [X(C14H14Cl2N2O1)] 1.4491015 0.1957242 -0.1125788 -0.2837822 -0.0834283 -0.2581476 -0.0977046 -0.120381 -0.1693126 -0.2612275 -0.1715051 -0.5183946 -0.9205331 0.16731 -0.079339 0.1795073 -0.0939737 0.0069919 -0.0507824 -0.0008325 -0.0791376 -0.6207656 0.0592377 0.0150179 0.3111875 -1.2284786 0.058453 0.0593163 -0.0404253 -0.3978181 -1.0847851 0.0430832 -0.0094295 0.109398 -0.1824985 0.0487188 -0.1353215 0.0652049 -0.1013538 -0.7780575 0.0112267 0.0209654 0.0551779 -0.3265062 0.0078268 -0.0442647 -0.0137835 -0.3309607 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:.6673,-1.1825,-2.213;5.3312,-.9328,.5114;-.9775,1.3766,1.0617;-2.8269,-.7998,.4505;-4.9502,-.2214,.7722;-.6117,.3064,.2035;-1.3993,-.9253,.6766;.8809,.0125,.2543;1.546,-.6622,-.7736;1.6345,.3756,1.3742;-3.4916,-1.0603,-.7327;-3.7552,-.2884,1.3155;-.6711,2.6747,.5511;2.9046,-.9579,-.7114;2.9929,.0943,1.4689;3.6166,-.5712,.4182;-4.7963,-.7013,-.5093;-1.6495,3.1975,-.4676;-2.8362,2.668,-.7476;-.9066,.537,-.8252;-1.0376,-1.8139,.1575;-1.2225,-1.0595,1.7457;1.1331,.8999,2.1785;-2.9831,-1.4705,-1.5896;-3.4888,.0214,2.3141;-.6588,3.3357,1.4241;.3456,2.6872,.1329;3.3927,-1.4769,-1.5245;3.5614,.3863,2.342;-5.6294,-.767,-1.1916;-1.318,4.0977,-.9821;-3.4867,3.1162,-1.4892;-3.2018,1.7814,-.2459; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF16/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imazalil CONF16 gas 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 1642.5789122732 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 -0.0397115576 0.000000 5.407083 0.000000 4.469665 6.740595 0.000000 4.410274 8.159375 2.920679 0.000000 6.433639 10.309265 4.291829 2.224065 0.000000 3.113226 6.078488 1.419709 2.488358 4.407368 0.000000 3.561861 6.732464 2.371705 1.450859 3.621308 1.536663 0.000000 2.749812 4.556833 2.442580 3.800780 5.858719 1.522084 2.501377 0.000000 1.764862 4.006449 3.727398 4.543149 6.692187 2.559075 3.293523 1.398002 0.000000 4.028830 4.015157 2.814685 4.705223 6.639113 2.533947 3.373876 1.397843 2.387080 0.000000 4.416195 8.910973 3.934348 1.381965 2.257449 3.322416 2.526323 4.609109 5.053529 5.725243 0.000000 5.727808 9.144559 3.248388 1.367937 1.314467 3.387000 2.522694 4.765437 5.710240 5.430761 2.204624 0.000000 4.930460 7.003090 1.428123 4.090146 5.171716 2.394362 3.675035 3.095813 4.219688 3.358472 4.853190 4.344579 0.000000 2.703847 2.717387 4.864576 5.850189 8.027514 3.847014 4.522224 2.443267 1.391714 2.782243 6.397029 6.993436 5.251206 0.000000 4.538160 2.727517 4.192137 5.975470 7.979838 3.826100 4.578026 2.437683 2.773890 1.390385 6.944694 6.760620 4.574436 2.422480 0.000000 3.999423 1.754794 5.031247 6.447607 8.581230 4.323708 5.034962 2.802057 2.390786 2.395575 7.217352 7.431512 5.379372 1.390139 1.391309 0.000000 5.743223 10.181353 4.622604 2.193018 1.377039 4.362822 3.604999 5.772564 6.347926 6.786928 1.371454 2.141061 5.434921 7.707738 8.075686 8.464798 0.000000 5.253409 8.169947 2.470991 4.266993 4.911233 3.144142 4.285935 4.131383 5.020239 4.705343 4.646759 4.445715 1.506087 6.169810 5.910273 6.535999 5.010408 0.000000 5.408204 9.014294 2.897574 3.668963 3.889394 3.380866 4.123744 4.676816 5.504151 5.453884 3.785544 3.720369 2.524718 6.790102 6.746477 7.313695 3.905253 1.329264 0.000000 2.712897 6.546479 2.066437 2.664963 4.413351 1.094658 2.153239 2.153023 2.730608 3.364620 3.040112 3.657597 2.553290 4.095434 4.545813 4.820068 4.094224 2.785328 2.875912 0.000000 2.987480 6.439125 3.316678 2.077490 4.268797 2.163172 1.090788 2.650579 2.978017 3.662566 2.717128 3.324621 4.520677 4.126526 4.648164 4.824251 3.976203 5.087168 4.913469 2.551403 0.000000 4.388430 6.670062 2.542095 2.078261 3.942871 2.148771 1.091930 2.792386 3.764269 3.218676 3.360327 2.682181 3.959132 4.804177 4.379156 5.041532 4.240917 4.816898 4.766007 3.042699 1.767977 0.000000 4.882452 4.874593 2.434980 4.642856 6.343623 2.701287 3.464071 2.133848 3.365343 1.083106 5.805621 5.104097 3.008887 3.865304 2.147378 3.380843 6.704104 4.474757 5.238649 3.648810 4.020010 3.094327 0.000000 3.714405 8.592429 4.376927 2.153246 3.317833 3.463540 2.818045 4.530950 4.672476 5.789180 1.077554 3.230003 5.206738 5.974803 6.893104 6.956682 2.246405 4.982694 4.225873 2.987661 2.637328 3.793850 6.062988 0.000000 6.262402 9.052707 3.116327 2.141388 2.138344 3.579620 2.818493 4.830803 5.945679 5.220827 3.233218 1.079058 4.252870 7.140551 6.536926 7.377767 3.194345 4.605200 4.099302 4.097412 3.745362 2.574386 4.706543 4.209637 0.000000 5.949874 7.411698 2.017647 4.769735 5.611927 3.266263 4.388974 3.844821 5.067030 3.744873 5.656965 4.767925 1.095074 5.974358 4.882968 5.878301 6.095373 2.139857 3.146882 3.599065 5.316558 4.442769 3.116599 6.130561 4.448004 0.000000 4.536659 6.172852 2.081136 4.724938 6.075740 2.567033 4.048562 2.730493 3.671748 2.923358 5.433008 5.202825 1.099479 4.533007 3.939067 4.625798 6.191390 2.145087 3.301437 2.666337 4.708941 4.370117 2.828314 5.597645 5.154303 1.759745 0.000000 2.826366 2.863344 5.824864 6.560661 8.743840 4.711786 5.302053 3.419291 2.153474 3.863325 6.942168 7.782625 6.169114 1.081094 3.404232 2.155140 8.287972 6.956322 7.522163 4.798778 4.750790 5.671713 4.946370 6.376069 8.020867 6.947629 5.419523 0.000000 5.620074 2.867646 4.818860 6.767180 8.676466 4.689790 5.394638 3.418068 3.855933 2.156264 7.828888 7.418953 5.133999 3.400217 1.082053 2.149608 8.897359 6.553611 7.461962 5.478730 5.546471 5.033002 2.487380 7.857182 7.059634 5.229852 4.529432 4.295340 0.000000 6.392488 11.093284 5.595704 3.248315 2.148349 5.317479 4.626987 6.714285 7.188340 7.788014 2.206043 3.166565 6.282197 8.549562 9.064382 9.387077 1.078861 5.663930 4.449498 4.913165 4.899068 5.304180 7.737351 2.766988 4.182611 6.955558 7.027512 9.056035 9.913951 0.000000 5.773787 8.470410 3.420164 5.321181 5.909796 4.034646 5.290453 4.801334 5.559051 5.303176 5.602878 5.518799 2.189581 6.592598 6.373209 6.936072 5.945824 1.088645 2.098609 3.587839 6.027003 5.834954 5.120855 5.843502 5.673961 2.608661 2.449494 7.318471 6.973669 6.503632 0.000000 6.021529 9.907192 3.978611 4.419642 4.289001 4.361886 5.038092 5.634636 6.333852 6.475908 4.244526 4.419270 3.505034 7.619206 7.737390 8.227516 4.153182 2.103691 1.083532 3.708174 5.746001 5.746996 6.301311 4.615407 4.903384 4.065985 4.183496 8.271872 8.473844 4.445098 2.433900 0.000000 5.255900 8.986213 2.611689 2.699691 2.846904 3.014340 3.380332 4.477456 5.365827 5.290655 2.897714 2.651107 2.799492 6.708827 6.645338 7.243333 2.962419 2.112757 1.082289 2.674368 4.215829 3.994353 5.044367 3.525440 3.119876 3.416271 3.680730 7.465817 7.374535 3.644461 3.075053 1.846273 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:-.8439,-1.9578,1.5691;-5.4817,-.0219,-.4257;1.0724,1.5526,-.4267;2.6168,-.8726,-.9402;4.7928,-.4619,-1.148;.5799,.2675,-.0782;1.1814,-.7225,-1.0879;-.9396,.1989,-.1342;-1.6709,-.7707,.5582;-1.658,1.0933,-.9329;3.2625,-1.6921,-.034;3.5894,-.1498,-1.575;.9574,2.5301,.608;-3.0581,-.8515,.4809;-3.0437,1.0393,-1.0334;-3.7322,.0634,-.3198;4.5995,-1.4255,-.1834;2.0181,2.4464,1.6739;3.1261,1.7146,1.611;.9238,-.0031,.9252;.7113,-1.6995,-.9687;.9669,-.3618,-2.096;-1.1052,1.8508,-1.4747;2.7194,-2.3694,.6043;3.3486,.5884,-2.3243;1.0189,3.4991,.1015;-.0396,2.4789,1.0688;-3.5968,-1.6096,1.032;-3.5837,1.7424,-1.6538;5.4289,-1.8744,.3406;1.8235,3.069,2.5455;3.8464,1.7213,2.4204;3.3564,1.0948,.7542; 0.6038737 0.1618055 0.1506557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 2.82D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.58D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28221900313 -1647.28221900306 0.000000000073 -1647.28221900 2 1.642017137195e+03 -7.162488433956e+03 2.230649877042e+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. PT699.900S 2021-11-19T13:07:47.000 -101.57882 -101.57261 -19.15165 -14.37717 -14.29351 -10.26911 -10.26521 -10.25800 -10.23924 -10.23804 -10.22285 -10.22110 -10.21758 -10.21200 -10.21142 -10.20015 -10.18463 -10.18398 -10.16832 -9.49358 -9.48714 -7.25809 -7.25181 -7.24844 -7.24806 -7.24194 -7.24158 -1.06700 -1.02461 -0.93257 -0.89843 -0.89377 -0.85303 -0.81381 -0.78597 -0.77495 -0.75789 -0.73966 -0.70218 -0.66590 -0.64490 -0.61358 -0.60463 -0.58292 -0.57197 -0.55416 -0.53774 -0.52968 -0.50419 -0.49934 -0.49057 -0.48488 -0.46373 -0.46175 -0.45539 -0.44099 -0.44028 -0.43067 -0.42449 -0.41751 -0.40908 -0.40302 -0.40065 -0.39558 -0.38243 -0.37351 -0.34656 -0.34525 -0.34093 -0.33477 -0.29640 -0.28562 -0.28163 -0.27465 -0.27296 -0.26570 -0.23644 -0.05291 -0.05093 -0.02272 -0.01102 -0.00720 -0.00001 0.00572 0.00903 0.01245 0.01889 0.02481 0.03143 0.03350 0.03506 0.03880 0.04227 0.04586 0.05211 0.05311 0.05768 0.06468 0.06587 0.06834 0.07538 0.07853 0.08240 0.08834 0.09167 0.09404 0.09938 0.10112 0.10641 0.10678 0.10790 0.11234 0.11396 0.12183 0.12200 0.13182 0.13455 0.13669 0.13962 0.14285 0.14741 0.15219 0.15363 0.15654 0.16079 0.16505 0.16748 0.17248 0.17266 0.17435 0.17731 0.18242 0.18588 0.18718 0.19189 0.19340 0.19637 0.19739 0.20440 0.20602 0.21060 0.21087 0.21330 0.21518 0.21983 0.22291 0.22677 0.22846 0.23174 0.23393 0.24021 0.24309 0.24345 0.24947 0.25081 0.25310 0.26023 0.26355 0.26826 0.26934 0.27550 0.27818 0.28341 0.28618 0.28946 0.28977 0.29742 0.30580 0.30621 0.30752 0.31230 0.32071 0.32426 0.32806 0.33545 0.34198 0.35267 0.36118 0.36817 0.38000 0.38964 0.40032 0.40796 0.41155 0.41756 0.43327 0.44106 0.44385 0.45111 0.45563 0.45750 0.46502 0.47334 0.47992 0.48328 0.48496 0.50515 0.50693 0.51332 0.51807 0.52712 0.53967 0.54349 0.54776 0.56016 0.56995 0.57498 0.57943 0.58462 0.59215 0.59632 0.60620 0.61132 0.61853 0.62382 0.62581 0.64119 0.64330 0.64652 0.65501 0.65917 0.66208 0.67050 0.67559 0.68167 0.68607 0.69214 0.69765 0.70242 0.70617 0.71003 0.71302 0.71585 0.72173 0.73540 0.74132 0.74202 0.75070 0.75149 0.77940 0.78981 0.79309 0.80187 0.80983 0.82055 0.82991 0.83658 0.84031 0.84147 0.84616 0.85157 0.85289 0.86401 0.87763 0.88375 0.89328 0.89369 0.90464 0.91101 0.91634 0.92466 0.92682 0.93650 0.94550 0.95167 0.95740 0.96735 0.97110 0.98586 0.98869 0.99131 1.00783 1.01992 1.02905 1.03639 1.04846 1.06836 1.07374 1.08068 1.08663 1.10971 1.12624 1.13153 1.13789 1.16932 1.17391 1.18900 1.19523 1.20755 1.21785 1.23334 1.23828 1.24288 1.26440 1.27534 1.29706 1.29815 1.30988 1.33238 1.33686 1.35035 1.37942 1.39317 1.40111 1.42651 1.43885 1.45895 1.47487 1.48268 1.49729 1.50171 1.52097 1.52381 1.53067 1.54569 1.54969 1.56357 1.57659 1.58576 1.59609 1.59723 1.60395 1.61847 1.62919 1.64149 1.64709 1.65828 1.67035 1.67588 1.68597 1.69791 1.70624 1.71086 1.71657 1.73020 1.73830 1.74144 1.75331 1.77103 1.77781 1.79008 1.80284 1.80689 1.82593 1.85280 1.85996 1.86614 1.87756 1.88371 1.89209 1.90251 1.91949 1.92145 1.94175 1.94436 1.95718 1.96784 1.97802 1.98928 1.99646 2.02112 2.04011 2.05292 2.05702 2.06397 2.06964 2.09495 2.11835 2.12050 2.13377 2.16541 2.20887 2.21192 2.22214 2.23527 2.24285 2.24863 2.25233 2.26213 2.26835 2.28184 2.30518 2.31101 2.31468 2.34604 2.36606 2.38815 2.39928 2.41465 2.42957 2.43992 2.45527 2.47923 2.49217 2.49870 2.51227 2.52635 2.54137 2.54759 2.55931 2.57135 2.58426 2.59462 2.61582 2.61867 2.63639 2.64520 2.65082 2.65976 2.67216 2.68129 2.69125 2.71141 2.71655 2.72480 2.74810 2.75144 2.75497 2.77299 2.77435 2.78685 2.79698 2.81091 2.82225 2.83146 2.83613 2.84863 2.86169 2.87402 2.88904 2.91070 2.92250 2.93872 2.95945 2.96283 2.97033 2.98882 2.99793 3.01332 3.02965 3.06855 3.08655 3.09884 3.12918 3.15214 3.16803 3.19148 3.20519 3.24314 3.25847 3.26452 3.32662 3.35182 3.39670 3.42420 3.46756 3.53224 3.54169 3.59819 3.61014 3.61901 3.65896 3.76125 3.78293 3.79115 3.80950 3.81595 3.83294 3.85679 3.93446 3.96387 3.97620 4.01290 4.02892 4.07116 4.11710 4.14156 4.22144 4.28752 4.36049 4.51494 4.77228 4.81393 5.00834 5.19667 5.27465 5.43819 5.71235 9.76324 9.81633 23.47271 23.77293 23.82442 23.82762 23.85654 23.87743 23.88652 23.92341 23.96261 24.02560 24.05171 24.13693 24.16368 24.27966 25.81641 25.88539 26.09465 26.33224 26.57341 26.72966 35.52289 35.68344 49.95192 215.75384 215.81867 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 0.380126 0.418862 -0.060070 0.176621 -0.139380 -0.185320 -0.921765 0.161073 -0.278340 -0.202103 0.033408 -0.082433 -0.387311 -0.023204 -0.915153 0.443040 -0.320553 0.010503 -0.319720 0.208127 0.185860 0.192576 0.144952 0.135571 0.131274 0.171090 0.152473 0.166367 0.153279 0.126873 0.130644 0.134446 0.178187 -0.00000 -3.5736 0.7481 0.7518 3.7277 -156.4809 -120.5190 -124.7531 -2.5863 9.3148 -1.8786 -22.5633 13.3987 9.1646 -2.5863 9.3148 -1.8786 -129.8580 9.4722 -2.7745 -8.3964 -11.5378 57.1776 -8.1664 10.6790 8.4295 0.7724 -8118.6884 -1499.5690 -927.8047 -30.9512 299.9667 -4.7401 -30.3063 12.8992 -19.7105 -1447.3611 -1397.6753 -387.7641 -82.3963 31.7179 21.1014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-11-19T00:00:00.000 0 Wavefunction imazalil CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.282219 RMSD=7.811e-09 Dipole=1.4491021,0.1957248,-0.112577 Quadrupole=-16.9153115,8.164275,8.7510365,2.2093483,6.8006073,1.1536903 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6673047924 -1.1824654404 -2.2130385084 0 5.3311603697 -0.9328358802 0.5114206525 0 -0.9775177391 1.3765842106 1.0616722181 0 -2.8269028896 -0.7997995102 0.4505300865 0 -4.9502221601 -0.221415877 0.7721729564 0 -0.6116878248 0.3064167203 0.2034851408 0 -1.3992732103 -0.9253335338 0.6765962286 0 0.8808784422 0.0124808257 0.2543402382 0 1.5460496333 -0.6622339976 -0.7736274585 0 1.6345289878 0.3755937197 1.3742170568 0 -3.4916090833 -1.0603283132 -0.7327355141 0 -3.7551614754 -0.2884425729 1.3154589769 0 -0.6711437742 2.6746618042 0.5511173958 0 2.9045646372 -0.957915925 -0.7113617524 0 2.9928714914 0.0943170643 1.4688719142 0 3.6165684371 -0.5711828903 0.4182282148 0 -4.7962509862 -0.7013339107 -0.5093137665 0 -1.6495420646 3.1974697588 -0.4675610061 0 -2.8362318545 2.6680230957 -0.7475544055 0 -0.9065896667 0.5369845481 -0.8251780109 0 -1.0375756111 -1.8139183263 0.157549384 0 -1.2224763392 -1.0594569184 1.7457379306 0 1.1330850496 0.8998643091 2.1784634424 0 -2.9830650719 -1.4704981422 -1.5896283514 0 -3.4887641612 0.0214291273 2.3141469113 0 -0.6588474587 3.3356628329 1.424108315 0 0.345591909 2.6872332591 0.1328524931 0 3.3926686619 -1.4768625155 -1.5245124369 0 3.5613771579 0.3863374161 2.3420063712 0 -5.6293618482 -0.7669802112 -1.1916324741 0 -1.3179615278 4.0977048002 -0.9821281379 0 -3.4867188472 3.1162460311 -1.4891771865 0 -3.201788724 1.7814483143 -0.2458541795 Gaussian 16 19-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 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:.6673,-1.1825,-2.213;5.3312,-.9328,.5114;-.9775,1.3766,1.0617;-2.8269,-.7998,.4505;-4.9502,-.2214,.7722;-.6117,.3064,.2035;-1.3993,-.9253,.6766;.8809,.0125,.2543;1.546,-.6622,-.7736;1.6345,.3756,1.3742;-3.4916,-1.0603,-.7327;-3.7552,-.2884,1.3155;-.6711,2.6747,.5511;2.9046,-.9579,-.7114;2.9929,.0943,1.4689;3.6166,-.5712,.4182;-4.7963,-.7013,-.5093;-1.6495,3.1975,-.4676;-2.8362,2.668,-.7476;-.9066,.537,-.8252;-1.0376,-1.8139,.1575;-1.2225,-1.0595,1.7457;1.1331,.8999,2.1785;-2.9831,-1.4705,-1.5896;-3.4888,.0214,2.3141;-.6588,3.3357,1.4241;.3456,2.6872,.1329;3.3927,-1.4769,-1.5245;3.5614,.3863,2.342;-5.6294,-.767,-1.1916;-1.318,4.0977,-.9821;-3.4867,3.1162,-1.4892;-3.2018,1.7814,-.2459; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF16/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF16 gas 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 1642.5789122732 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 -0.0397115576 0.000000 5.407083 0.000000 4.469665 6.740595 0.000000 4.410274 8.159375 2.920679 0.000000 6.433639 10.309265 4.291829 2.224065 0.000000 3.113226 6.078488 1.419709 2.488358 4.407368 0.000000 3.561861 6.732464 2.371705 1.450859 3.621308 1.536663 0.000000 2.749812 4.556833 2.442580 3.800780 5.858719 1.522084 2.501377 0.000000 1.764862 4.006449 3.727398 4.543149 6.692187 2.559075 3.293523 1.398002 0.000000 4.028830 4.015157 2.814685 4.705223 6.639113 2.533947 3.373876 1.397843 2.387080 0.000000 4.416195 8.910973 3.934348 1.381965 2.257449 3.322416 2.526323 4.609109 5.053529 5.725243 0.000000 5.727808 9.144559 3.248388 1.367937 1.314467 3.387000 2.522694 4.765437 5.710240 5.430761 2.204624 0.000000 4.930460 7.003090 1.428123 4.090146 5.171716 2.394362 3.675035 3.095813 4.219688 3.358472 4.853190 4.344579 0.000000 2.703847 2.717387 4.864576 5.850189 8.027514 3.847014 4.522224 2.443267 1.391714 2.782243 6.397029 6.993436 5.251206 0.000000 4.538160 2.727517 4.192137 5.975470 7.979838 3.826100 4.578026 2.437683 2.773890 1.390385 6.944694 6.760620 4.574436 2.422480 0.000000 3.999423 1.754794 5.031247 6.447607 8.581230 4.323708 5.034962 2.802057 2.390786 2.395575 7.217352 7.431512 5.379372 1.390139 1.391309 0.000000 5.743223 10.181353 4.622604 2.193018 1.377039 4.362822 3.604999 5.772564 6.347926 6.786928 1.371454 2.141061 5.434921 7.707738 8.075686 8.464798 0.000000 5.253409 8.169947 2.470991 4.266993 4.911233 3.144142 4.285935 4.131383 5.020239 4.705343 4.646759 4.445715 1.506087 6.169810 5.910273 6.535999 5.010408 0.000000 5.408204 9.014294 2.897574 3.668963 3.889394 3.380866 4.123744 4.676816 5.504151 5.453884 3.785544 3.720369 2.524718 6.790102 6.746477 7.313695 3.905253 1.329264 0.000000 2.712897 6.546479 2.066437 2.664963 4.413351 1.094658 2.153239 2.153023 2.730608 3.364620 3.040112 3.657597 2.553290 4.095434 4.545813 4.820068 4.094224 2.785328 2.875912 0.000000 2.987480 6.439125 3.316678 2.077490 4.268797 2.163172 1.090788 2.650579 2.978017 3.662566 2.717128 3.324621 4.520677 4.126526 4.648164 4.824251 3.976203 5.087168 4.913469 2.551403 0.000000 4.388430 6.670062 2.542095 2.078261 3.942871 2.148771 1.091930 2.792386 3.764269 3.218676 3.360327 2.682181 3.959132 4.804177 4.379156 5.041532 4.240917 4.816898 4.766007 3.042699 1.767977 0.000000 4.882452 4.874593 2.434980 4.642856 6.343623 2.701287 3.464071 2.133848 3.365343 1.083106 5.805621 5.104097 3.008887 3.865304 2.147378 3.380843 6.704104 4.474757 5.238649 3.648810 4.020010 3.094327 0.000000 3.714405 8.592429 4.376927 2.153246 3.317833 3.463540 2.818045 4.530950 4.672476 5.789180 1.077554 3.230003 5.206738 5.974803 6.893104 6.956682 2.246405 4.982694 4.225873 2.987661 2.637328 3.793850 6.062988 0.000000 6.262402 9.052707 3.116327 2.141388 2.138344 3.579620 2.818493 4.830803 5.945679 5.220827 3.233218 1.079058 4.252870 7.140551 6.536926 7.377767 3.194345 4.605200 4.099302 4.097412 3.745362 2.574386 4.706543 4.209637 0.000000 5.949874 7.411698 2.017647 4.769735 5.611927 3.266263 4.388974 3.844821 5.067030 3.744873 5.656965 4.767925 1.095074 5.974358 4.882968 5.878301 6.095373 2.139857 3.146882 3.599065 5.316558 4.442769 3.116599 6.130561 4.448004 0.000000 4.536659 6.172852 2.081136 4.724938 6.075740 2.567033 4.048562 2.730493 3.671748 2.923358 5.433008 5.202825 1.099479 4.533007 3.939067 4.625798 6.191390 2.145087 3.301437 2.666337 4.708941 4.370117 2.828314 5.597645 5.154303 1.759745 0.000000 2.826366 2.863344 5.824864 6.560661 8.743840 4.711786 5.302053 3.419291 2.153474 3.863325 6.942168 7.782625 6.169114 1.081094 3.404232 2.155140 8.287972 6.956322 7.522163 4.798778 4.750790 5.671713 4.946370 6.376069 8.020867 6.947629 5.419523 0.000000 5.620074 2.867646 4.818860 6.767180 8.676466 4.689790 5.394638 3.418068 3.855933 2.156264 7.828888 7.418953 5.133999 3.400217 1.082053 2.149608 8.897359 6.553611 7.461962 5.478730 5.546471 5.033002 2.487380 7.857182 7.059634 5.229852 4.529432 4.295340 0.000000 6.392488 11.093284 5.595704 3.248315 2.148349 5.317479 4.626987 6.714285 7.188340 7.788014 2.206043 3.166565 6.282197 8.549562 9.064382 9.387077 1.078861 5.663930 4.449498 4.913165 4.899068 5.304180 7.737351 2.766988 4.182611 6.955558 7.027512 9.056035 9.913951 0.000000 5.773787 8.470410 3.420164 5.321181 5.909796 4.034646 5.290453 4.801334 5.559051 5.303176 5.602878 5.518799 2.189581 6.592598 6.373209 6.936072 5.945824 1.088645 2.098609 3.587839 6.027003 5.834954 5.120855 5.843502 5.673961 2.608661 2.449494 7.318471 6.973669 6.503632 0.000000 6.021529 9.907192 3.978611 4.419642 4.289001 4.361886 5.038092 5.634636 6.333852 6.475908 4.244526 4.419270 3.505034 7.619206 7.737390 8.227516 4.153182 2.103691 1.083532 3.708174 5.746001 5.746996 6.301311 4.615407 4.903384 4.065985 4.183496 8.271872 8.473844 4.445098 2.433900 0.000000 5.255900 8.986213 2.611689 2.699691 2.846904 3.014340 3.380332 4.477456 5.365827 5.290655 2.897714 2.651107 2.799492 6.708827 6.645338 7.243333 2.962419 2.112757 1.082289 2.674368 4.215829 3.994353 5.044367 3.525440 3.119876 3.416271 3.680730 7.465817 7.374535 3.644461 3.075053 1.846273 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:-.8439,-1.9578,1.5691;-5.4817,-.0219,-.4257;1.0724,1.5526,-.4267;2.6168,-.8726,-.9402;4.7928,-.4619,-1.148;.5799,.2675,-.0782;1.1814,-.7225,-1.0879;-.9396,.1989,-.1342;-1.6709,-.7707,.5582;-1.658,1.0933,-.9329;3.2625,-1.6921,-.034;3.5894,-.1498,-1.575;.9574,2.5301,.608;-3.0581,-.8515,.4809;-3.0437,1.0393,-1.0334;-3.7322,.0634,-.3198;4.5995,-1.4255,-.1834;2.0181,2.4464,1.6739;3.1261,1.7146,1.611;.9238,-.0031,.9252;.7113,-1.6995,-.9687;.9669,-.3618,-2.096;-1.1052,1.8508,-1.4747;2.7194,-2.3694,.6043;3.3486,.5884,-2.3243;1.0189,3.4991,.1015;-.0396,2.4789,1.0688;-3.5968,-1.6096,1.032;-3.5837,1.7424,-1.6538;5.4289,-1.8744,.3406;1.8235,3.069,2.5455;3.8464,1.7213,2.4204;3.3564,1.0948,.7542; 0.6038737 0.1618055 0.1506557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 2.82D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.58D-07 NBFU= 515 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28221900313 -1647.28221900296 0.000000000173 -1647.28221900 2 1.642017137195e+03 -7.162488433955e+03 2.230649877042e+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 4.5301 273.69 0.0058 0.000 77 78 0.70061 -1647.11574095 2 Singlet-A 4.5668 271.49 0.0103 0.000 77 79 0.70167 3 Singlet-A 4.9507 250.44 0.0065 0.000 72 79 -0.34693 73 78 0.15095 73 79 -0.10289 74 78 0.17890 76 78 0.53654 76 79 0.11735 4 Singlet-A 5.3016 233.86 0.0045 0.000 77 80 0.68047 77 82 -0.13317 5 Singlet-A 5.3532 231.61 0.1072 0.000 72 78 0.12028 73 78 0.10261 74 78 0.18308 75 78 0.11065 76 78 -0.23213 76 79 0.59119 6 Singlet-A 5.4627 226.96 0.0250 0.000 72 78 -0.10247 72 79 -0.13895 74 78 0.50327 75 78 0.28984 76 78 -0.22909 76 79 -0.25278 7 Singlet-A 5.5309 224.17 0.0040 0.000 74 79 0.18198 75 79 0.14866 77 81 0.52873 77 82 -0.37001 8 Singlet-A 5.5496 223.41 0.0477 0.000 72 78 0.13342 73 78 0.12794 73 79 -0.12302 74 79 0.49638 75 79 0.33671 77 81 -0.22382 77 82 0.12704 9 Singlet-A 5.5680 222.67 0.0001 0.000 74 78 -0.29450 74 79 0.20685 75 78 0.53754 75 79 -0.25540 10 Singlet-A 5.6066 221.14 0.0009 0.000 74 78 -0.12755 74 79 -0.30296 75 78 0.30475 75 79 0.51702 PT24086.700S 2021-11-19T13:32:55.000 -101.57882 -101.57261 -19.15165 -14.37717 -14.29351 -10.26911 -10.26521 -10.25800 -10.23924 -10.23804 -10.22285 -10.22110 -10.21758 -10.21200 -10.21142 -10.20015 -10.18463 -10.18398 -10.16832 -9.49358 -9.48714 -7.25809 -7.25181 -7.24844 -7.24806 -7.24194 -7.24158 -1.06700 -1.02461 -0.93257 -0.89843 -0.89377 -0.85303 -0.81381 -0.78597 -0.77495 -0.75789 -0.73966 -0.70218 -0.66590 -0.64490 -0.61358 -0.60463 -0.58292 -0.57197 -0.55416 -0.53774 -0.52968 -0.50419 -0.49934 -0.49057 -0.48488 -0.46373 -0.46175 -0.45539 -0.44099 -0.44028 -0.43067 -0.42449 -0.41751 -0.40908 -0.40302 -0.40065 -0.39558 -0.38243 -0.37351 -0.34656 -0.34525 -0.34093 -0.33477 -0.29640 -0.28562 -0.28163 -0.27465 -0.27296 -0.26570 -0.23644 -0.05291 -0.05093 -0.02272 -0.01102 -0.00720 -0.00001 0.00572 0.00903 0.01245 0.01889 0.02481 0.03143 0.03350 0.03506 0.03880 0.04227 0.04586 0.05211 0.05311 0.05768 0.06468 0.06587 0.06834 0.07538 0.07853 0.08240 0.08834 0.09167 0.09404 0.09938 0.10112 0.10641 0.10678 0.10790 0.11234 0.11396 0.12183 0.12200 0.13182 0.13455 0.13669 0.13962 0.14285 0.14741 0.15219 0.15363 0.15654 0.16079 0.16505 0.16748 0.17248 0.17266 0.17435 0.17731 0.18242 0.18588 0.18718 0.19189 0.19340 0.19637 0.19739 0.20440 0.20602 0.21060 0.21087 0.21330 0.21518 0.21983 0.22291 0.22677 0.22846 0.23174 0.23393 0.24021 0.24309 0.24345 0.24947 0.25081 0.25310 0.26023 0.26355 0.26826 0.26934 0.27550 0.27818 0.28341 0.28618 0.28946 0.28977 0.29742 0.30580 0.30621 0.30752 0.31230 0.32071 0.32426 0.32806 0.33545 0.34198 0.35267 0.36118 0.36817 0.38000 0.38964 0.40032 0.40796 0.41155 0.41756 0.43327 0.44106 0.44385 0.45111 0.45563 0.45750 0.46502 0.47334 0.47992 0.48328 0.48496 0.50515 0.50693 0.51332 0.51807 0.52712 0.53967 0.54349 0.54776 0.56016 0.56995 0.57498 0.57943 0.58462 0.59215 0.59632 0.60620 0.61132 0.61853 0.62382 0.62581 0.64119 0.64330 0.64652 0.65501 0.65917 0.66208 0.67050 0.67559 0.68167 0.68607 0.69214 0.69765 0.70242 0.70617 0.71003 0.71302 0.71585 0.72173 0.73540 0.74132 0.74202 0.75070 0.75149 0.77940 0.78981 0.79309 0.80187 0.80983 0.82055 0.82991 0.83658 0.84031 0.84147 0.84616 0.85157 0.85289 0.86401 0.87763 0.88375 0.89328 0.89369 0.90464 0.91101 0.91634 0.92466 0.92682 0.93650 0.94550 0.95167 0.95740 0.96735 0.97110 0.98586 0.98869 0.99131 1.00783 1.01992 1.02905 1.03639 1.04846 1.06836 1.07374 1.08068 1.08663 1.10971 1.12624 1.13153 1.13789 1.16932 1.17391 1.18900 1.19523 1.20755 1.21785 1.23334 1.23828 1.24288 1.26440 1.27534 1.29706 1.29815 1.30988 1.33238 1.33686 1.35035 1.37942 1.39317 1.40111 1.42651 1.43885 1.45895 1.47487 1.48268 1.49729 1.50171 1.52097 1.52381 1.53067 1.54569 1.54969 1.56357 1.57659 1.58576 1.59609 1.59723 1.60395 1.61847 1.62919 1.64149 1.64709 1.65828 1.67035 1.67588 1.68597 1.69791 1.70624 1.71086 1.71657 1.73020 1.73830 1.74144 1.75331 1.77103 1.77781 1.79008 1.80284 1.80689 1.82593 1.85280 1.85996 1.86614 1.87756 1.88371 1.89209 1.90251 1.91949 1.92145 1.94175 1.94436 1.95718 1.96784 1.97802 1.98928 1.99646 2.02112 2.04011 2.05292 2.05702 2.06397 2.06964 2.09495 2.11835 2.12050 2.13377 2.16541 2.20887 2.21192 2.22214 2.23527 2.24285 2.24863 2.25233 2.26213 2.26835 2.28184 2.30518 2.31101 2.31468 2.34604 2.36606 2.38815 2.39928 2.41465 2.42957 2.43992 2.45527 2.47923 2.49217 2.49870 2.51227 2.52635 2.54137 2.54759 2.55931 2.57135 2.58426 2.59462 2.61582 2.61867 2.63639 2.64520 2.65082 2.65976 2.67216 2.68129 2.69125 2.71141 2.71655 2.72480 2.74810 2.75144 2.75497 2.77299 2.77435 2.78685 2.79698 2.81091 2.82225 2.83146 2.83613 2.84863 2.86169 2.87402 2.88904 2.91070 2.92250 2.93872 2.95945 2.96283 2.97033 2.98882 2.99793 3.01332 3.02965 3.06855 3.08655 3.09884 3.12918 3.15214 3.16803 3.19148 3.20519 3.24314 3.25847 3.26452 3.32662 3.35182 3.39670 3.42420 3.46756 3.53224 3.54169 3.59819 3.61014 3.61901 3.65896 3.76125 3.78293 3.79115 3.80950 3.81595 3.83294 3.85679 3.93446 3.96387 3.97620 4.01290 4.02892 4.07116 4.11710 4.14156 4.22144 4.28752 4.36049 4.51494 4.77228 4.81393 5.00834 5.19667 5.27465 5.43819 5.71235 9.76324 9.81633 23.47271 23.77293 23.82442 23.82762 23.85654 23.87743 23.88652 23.92341 23.96261 24.02560 24.05171 24.13693 24.16368 24.27966 25.81641 25.88539 26.09465 26.33224 26.57341 26.72966 35.52289 35.68344 49.95192 215.75384 215.81867 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 0.380126 0.418862 -0.060070 0.176621 -0.139380 -0.185320 -0.921765 0.161073 -0.278340 -0.202103 0.033408 -0.082433 -0.387311 -0.023204 -0.915153 0.443040 -0.320553 0.010503 -0.319720 0.208127 0.185860 0.192576 0.144952 0.135571 0.131274 0.171090 0.152473 0.166367 0.153279 0.126873 0.130644 0.134446 0.178187 -0.00000 -3.5736 0.7481 0.7518 3.7277 -156.4809 -120.5190 -124.7531 -2.5863 9.3148 -1.8786 -22.5633 13.3987 9.1646 -2.5863 9.3148 -1.8786 -129.8580 9.4722 -2.7745 -8.3964 -11.5378 57.1776 -8.1664 10.6790 8.4295 0.7724 -8118.6884 -1499.5690 -927.8047 -30.9512 299.9667 -4.7401 -30.3063 12.8992 -19.7105 -1447.3611 -1397.6753 -387.7641 -82.3963 31.7179 21.1014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-11-19T00:00:00.000 0 Electronic spectrum imazalil CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.282219 RMSD=7.810e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6673047924 -1.1824654404 -2.2130385084 0 5.3311603697 -0.9328358802 0.5114206525 0 -0.9775177391 1.3765842106 1.0616722181 0 -2.8269028896 -0.7997995102 0.4505300865 0 -4.9502221601 -0.221415877 0.7721729564 0 -0.6116878248 0.3064167203 0.2034851408 0 -1.3992732103 -0.9253335338 0.6765962286 0 0.8808784422 0.0124808257 0.2543402382 0 1.5460496333 -0.6622339976 -0.7736274585 0 1.6345289878 0.3755937197 1.3742170568 0 -3.4916090833 -1.0603283132 -0.7327355141 0 -3.7551614754 -0.2884425729 1.3154589769 0 -0.6711437742 2.6746618042 0.5511173958 0 2.9045646372 -0.957915925 -0.7113617524 0 2.9928714914 0.0943170643 1.4688719142 0 3.6165684371 -0.5711828903 0.4182282148 0 -4.7962509862 -0.7013339107 -0.5093137665 0 -1.6495420646 3.1974697588 -0.4675610061 0 -2.8362318545 2.6680230957 -0.7475544055 0 -0.9065896667 0.5369845481 -0.8251780109 0 -1.0375756111 -1.8139183263 0.157549384 0 -1.2224763392 -1.0594569184 1.7457379306 0 1.1330850496 0.8998643091 2.1784634424 0 -2.9830650719 -1.4704981422 -1.5896283514 0 -3.4887641612 0.0214291273 2.3141469113 0 -0.6588474587 3.3356628329 1.424108315 0 0.345591909 2.6872332591 0.1328524931 0 3.3926686619 -1.4768625155 -1.5245124369 0 3.5613771579 0.3863374161 2.3420063712 0 -5.6293618482 -0.7669802112 -1.1916324741 0 -1.3179615278 4.0977048002 -0.9821281379 0 -3.4867188472 3.1162460311 -1.4891771865 0 -3.201788724 1.7814483143 -0.2458541795 Gaussian 16 19-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 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:.6673,-1.1825,-2.213;5.3312,-.9328,.5114;-.9775,1.3766,1.0617;-2.8269,-.7998,.4505;-4.9502,-.2214,.7722;-.6117,.3064,.2035;-1.3993,-.9253,.6766;.8809,.0125,.2543;1.546,-.6622,-.7736;1.6345,.3756,1.3742;-3.4916,-1.0603,-.7327;-3.7552,-.2884,1.3155;-.6711,2.6747,.5511;2.9046,-.9579,-.7114;2.9929,.0943,1.4689;3.6166,-.5712,.4182;-4.7963,-.7013,-.5093;-1.6495,3.1975,-.4676;-2.8362,2.668,-.7476;-.9066,.537,-.8252;-1.0376,-1.8139,.1575;-1.2225,-1.0595,1.7457;1.1331,.8999,2.1785;-2.9831,-1.4705,-1.5896;-3.4888,.0214,2.3141;-.6588,3.3357,1.4241;.3456,2.6872,.1329;3.3927,-1.4769,-1.5245;3.5614,.3863,2.342;-5.6294,-.767,-1.1916;-1.318,4.0977,-.9821;-3.4867,3.1162,-1.4892;-3.2018,1.7814,-.2459; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF16/opt-b3lyp #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imazalil CONF16 gas 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 1642.5789122732 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 -0.0397115576 0.000000 5.407083 0.000000 4.469665 6.740595 0.000000 4.410274 8.159375 2.920679 0.000000 6.433639 10.309265 4.291829 2.224065 0.000000 3.113226 6.078488 1.419709 2.488358 4.407368 0.000000 3.561861 6.732464 2.371705 1.450859 3.621308 1.536663 0.000000 2.749812 4.556833 2.442580 3.800780 5.858719 1.522084 2.501377 0.000000 1.764862 4.006449 3.727398 4.543149 6.692187 2.559075 3.293523 1.398002 0.000000 4.028830 4.015157 2.814685 4.705223 6.639113 2.533947 3.373876 1.397843 2.387080 0.000000 4.416195 8.910973 3.934348 1.381965 2.257449 3.322416 2.526323 4.609109 5.053529 5.725243 0.000000 5.727808 9.144559 3.248388 1.367937 1.314467 3.387000 2.522694 4.765437 5.710240 5.430761 2.204624 0.000000 4.930460 7.003090 1.428123 4.090146 5.171716 2.394362 3.675035 3.095813 4.219688 3.358472 4.853190 4.344579 0.000000 2.703847 2.717387 4.864576 5.850189 8.027514 3.847014 4.522224 2.443267 1.391714 2.782243 6.397029 6.993436 5.251206 0.000000 4.538160 2.727517 4.192137 5.975470 7.979838 3.826100 4.578026 2.437683 2.773890 1.390385 6.944694 6.760620 4.574436 2.422480 0.000000 3.999423 1.754794 5.031247 6.447607 8.581230 4.323708 5.034962 2.802057 2.390786 2.395575 7.217352 7.431512 5.379372 1.390139 1.391309 0.000000 5.743223 10.181353 4.622604 2.193018 1.377039 4.362822 3.604999 5.772564 6.347926 6.786928 1.371454 2.141061 5.434921 7.707738 8.075686 8.464798 0.000000 5.253409 8.169947 2.470991 4.266993 4.911233 3.144142 4.285935 4.131383 5.020239 4.705343 4.646759 4.445715 1.506087 6.169810 5.910273 6.535999 5.010408 0.000000 5.408204 9.014294 2.897574 3.668963 3.889394 3.380866 4.123744 4.676816 5.504151 5.453884 3.785544 3.720369 2.524718 6.790102 6.746477 7.313695 3.905253 1.329264 0.000000 2.712897 6.546479 2.066437 2.664963 4.413351 1.094658 2.153239 2.153023 2.730608 3.364620 3.040112 3.657597 2.553290 4.095434 4.545813 4.820068 4.094224 2.785328 2.875912 0.000000 2.987480 6.439125 3.316678 2.077490 4.268797 2.163172 1.090788 2.650579 2.978017 3.662566 2.717128 3.324621 4.520677 4.126526 4.648164 4.824251 3.976203 5.087168 4.913469 2.551403 0.000000 4.388430 6.670062 2.542095 2.078261 3.942871 2.148771 1.091930 2.792386 3.764269 3.218676 3.360327 2.682181 3.959132 4.804177 4.379156 5.041532 4.240917 4.816898 4.766007 3.042699 1.767977 0.000000 4.882452 4.874593 2.434980 4.642856 6.343623 2.701287 3.464071 2.133848 3.365343 1.083106 5.805621 5.104097 3.008887 3.865304 2.147378 3.380843 6.704104 4.474757 5.238649 3.648810 4.020010 3.094327 0.000000 3.714405 8.592429 4.376927 2.153246 3.317833 3.463540 2.818045 4.530950 4.672476 5.789180 1.077554 3.230003 5.206738 5.974803 6.893104 6.956682 2.246405 4.982694 4.225873 2.987661 2.637328 3.793850 6.062988 0.000000 6.262402 9.052707 3.116327 2.141388 2.138344 3.579620 2.818493 4.830803 5.945679 5.220827 3.233218 1.079058 4.252870 7.140551 6.536926 7.377767 3.194345 4.605200 4.099302 4.097412 3.745362 2.574386 4.706543 4.209637 0.000000 5.949874 7.411698 2.017647 4.769735 5.611927 3.266263 4.388974 3.844821 5.067030 3.744873 5.656965 4.767925 1.095074 5.974358 4.882968 5.878301 6.095373 2.139857 3.146882 3.599065 5.316558 4.442769 3.116599 6.130561 4.448004 0.000000 4.536659 6.172852 2.081136 4.724938 6.075740 2.567033 4.048562 2.730493 3.671748 2.923358 5.433008 5.202825 1.099479 4.533007 3.939067 4.625798 6.191390 2.145087 3.301437 2.666337 4.708941 4.370117 2.828314 5.597645 5.154303 1.759745 0.000000 2.826366 2.863344 5.824864 6.560661 8.743840 4.711786 5.302053 3.419291 2.153474 3.863325 6.942168 7.782625 6.169114 1.081094 3.404232 2.155140 8.287972 6.956322 7.522163 4.798778 4.750790 5.671713 4.946370 6.376069 8.020867 6.947629 5.419523 0.000000 5.620074 2.867646 4.818860 6.767180 8.676466 4.689790 5.394638 3.418068 3.855933 2.156264 7.828888 7.418953 5.133999 3.400217 1.082053 2.149608 8.897359 6.553611 7.461962 5.478730 5.546471 5.033002 2.487380 7.857182 7.059634 5.229852 4.529432 4.295340 0.000000 6.392488 11.093284 5.595704 3.248315 2.148349 5.317479 4.626987 6.714285 7.188340 7.788014 2.206043 3.166565 6.282197 8.549562 9.064382 9.387077 1.078861 5.663930 4.449498 4.913165 4.899068 5.304180 7.737351 2.766988 4.182611 6.955558 7.027512 9.056035 9.913951 0.000000 5.773787 8.470410 3.420164 5.321181 5.909796 4.034646 5.290453 4.801334 5.559051 5.303176 5.602878 5.518799 2.189581 6.592598 6.373209 6.936072 5.945824 1.088645 2.098609 3.587839 6.027003 5.834954 5.120855 5.843502 5.673961 2.608661 2.449494 7.318471 6.973669 6.503632 0.000000 6.021529 9.907192 3.978611 4.419642 4.289001 4.361886 5.038092 5.634636 6.333852 6.475908 4.244526 4.419270 3.505034 7.619206 7.737390 8.227516 4.153182 2.103691 1.083532 3.708174 5.746001 5.746996 6.301311 4.615407 4.903384 4.065985 4.183496 8.271872 8.473844 4.445098 2.433900 0.000000 5.255900 8.986213 2.611689 2.699691 2.846904 3.014340 3.380332 4.477456 5.365827 5.290655 2.897714 2.651107 2.799492 6.708827 6.645338 7.243333 2.962419 2.112757 1.082289 2.674368 4.215829 3.994353 5.044367 3.525440 3.119876 3.416271 3.680730 7.465817 7.374535 3.644461 3.075053 1.846273 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:-.8439,-1.9578,1.5691;-5.4817,-.0219,-.4257;1.0724,1.5526,-.4267;2.6168,-.8726,-.9402;4.7928,-.4619,-1.148;.5799,.2675,-.0782;1.1814,-.7225,-1.0879;-.9396,.1989,-.1342;-1.6709,-.7707,.5582;-1.658,1.0933,-.9329;3.2625,-1.6921,-.034;3.5894,-.1498,-1.575;.9574,2.5301,.608;-3.0581,-.8515,.4809;-3.0437,1.0393,-1.0334;-3.7322,.0634,-.3198;4.5995,-1.4255,-.1834;2.0181,2.4464,1.6739;3.1261,1.7146,1.611;.9238,-.0031,.9252;.7113,-1.6995,-.9687;.9669,-.3618,-2.096;-1.1052,1.8508,-1.4747;2.7194,-2.3694,.6043;3.3486,.5884,-2.3243;1.0189,3.4991,.1015;-.0396,2.4789,1.0688;-3.5968,-1.6096,1.032;-3.5837,1.7424,-1.6538;5.4289,-1.8744,.3406;1.8235,3.069,2.5455;3.8464,1.7213,2.4204;3.3564,1.0948,.7542; 0.6038737 0.1618055 0.1506557 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= 1.08D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 6.16D-07 NBFU= 880 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 978 978 978 978 978 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28619413078 -1647.34362413280 -0.057430002023 -1647.34342252642 0.000201606388 -1647.34402047799 -0.000597951569 -1647.34404294259 -0.000022464606 -1647.34404866825 -0.000005725663 -1647.34404957894 -0.000000910685 -1647.34404960792 -0.000000028977 -1647.34404961698 -0.000000009062 -1647.34404961795 -0.000000000971 -1647.34404961820 -0.000000000253 -1647.34404961806 0.000000000139 -1647.34404962 12 1.641749312988e+03 -7.162621575684e+03 2.230989012363e+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. PT23403.500S 2021-11-19T13:57:19.000 -101.57630 -101.57031 -19.15140 -14.37603 -14.29307 -10.26658 -10.26272 -10.25537 -10.23726 -10.23564 -10.22122 -10.21884 -10.21512 -10.20978 -10.20924 -10.19825 -10.18325 -10.18270 -10.16705 -9.49118 -9.48500 -7.25497 -7.24893 -7.24645 -7.24601 -7.24021 -7.23982 -1.06391 -1.02148 -0.92903 -0.89534 -0.89060 -0.85012 -0.81148 -0.78412 -0.77249 -0.75559 -0.73747 -0.70034 -0.66370 -0.64242 -0.61129 -0.60278 -0.58155 -0.57042 -0.55233 -0.53565 -0.52761 -0.50252 -0.49744 -0.48888 -0.48299 -0.46156 -0.45944 -0.45396 -0.43987 -0.43866 -0.42946 -0.42298 -0.41599 -0.40751 -0.40112 -0.39883 -0.39384 -0.38167 -0.37260 -0.34596 -0.34400 -0.34018 -0.33362 -0.29590 -0.28473 -0.28114 -0.27441 -0.27308 -0.26491 -0.23607 -0.05321 -0.05145 -0.02419 -0.01190 -0.00799 -0.00065 0.00478 0.00773 0.01089 0.01737 0.02375 0.02993 0.03132 0.03382 0.03709 0.03986 0.04447 0.05067 0.05140 0.05610 0.06282 0.06415 0.06712 0.07407 0.07669 0.08006 0.08615 0.08992 0.09121 0.09689 0.09894 0.10337 0.10417 0.10548 0.10978 0.11125 0.11822 0.11995 0.12881 0.13125 0.13297 0.13662 0.13895 0.14273 0.14592 0.14975 0.15166 0.15794 0.16119 0.16202 0.16659 0.16846 0.16887 0.17127 0.17561 0.17827 0.18186 0.18499 0.18688 0.18846 0.19095 0.19664 0.19929 0.19969 0.20420 0.20515 0.20720 0.21173 0.21305 0.21667 0.21938 0.22327 0.22522 0.22878 0.23254 0.23663 0.23963 0.24175 0.24392 0.24929 0.25000 0.25407 0.25521 0.26141 0.26233 0.26611 0.27178 0.27385 0.27713 0.28172 0.28328 0.28841 0.29043 0.29575 0.29754 0.30236 0.30367 0.31024 0.31503 0.32071 0.32218 0.32455 0.33705 0.34121 0.34476 0.34765 0.34974 0.35529 0.36338 0.36759 0.37085 0.37509 0.37901 0.38912 0.39298 0.39635 0.40078 0.40487 0.40950 0.41077 0.41370 0.41972 0.42215 0.42541 0.42842 0.43393 0.43656 0.43960 0.44025 0.44576 0.45216 0.45614 0.45828 0.46168 0.46481 0.47094 0.47425 0.48215 0.49047 0.49293 0.49709 0.50687 0.50809 0.51720 0.52207 0.52688 0.53203 0.53395 0.53815 0.54169 0.54389 0.54619 0.54850 0.55375 0.55804 0.55914 0.56626 0.57030 0.57315 0.57783 0.58337 0.58545 0.59268 0.59439 0.59557 0.59792 0.60456 0.60822 0.61248 0.61487 0.61865 0.62586 0.62933 0.63056 0.63314 0.63704 0.63830 0.64759 0.64992 0.66081 0.66734 0.67130 0.67564 0.68111 0.68318 0.68519 0.69752 0.70178 0.70480 0.71592 0.71805 0.72255 0.73329 0.73767 0.74141 0.74363 0.75074 0.75543 0.76067 0.76330 0.76460 0.76919 0.78122 0.78439 0.79401 0.79924 0.80403 0.80497 0.80696 0.81265 0.83250 0.83649 0.84602 0.85189 0.85951 0.86355 0.87276 0.87860 0.88512 0.88979 0.90238 0.90600 0.91843 0.92324 0.92939 0.93693 0.94620 0.95667 0.95862 0.96012 0.97287 0.98002 0.98492 0.99179 0.99860 1.00585 1.01349 1.02488 1.03016 1.03381 1.04053 1.05325 1.06102 1.06577 1.06731 1.07412 1.08082 1.08662 1.08821 1.09740 1.10418 1.10748 1.11027 1.11752 1.12298 1.13144 1.13556 1.13777 1.14087 1.14916 1.15195 1.15569 1.16215 1.16513 1.17109 1.17299 1.18284 1.18702 1.18967 1.19824 1.19932 1.20552 1.21477 1.21903 1.22554 1.22701 1.23157 1.23624 1.24553 1.24767 1.24859 1.25440 1.25889 1.26181 1.26752 1.27362 1.27650 1.28008 1.29138 1.29621 1.29993 1.30120 1.30853 1.31415 1.31907 1.32745 1.33346 1.33908 1.34303 1.35637 1.36034 1.36665 1.37178 1.37462 1.37807 1.38204 1.38528 1.39096 1.39410 1.39944 1.41107 1.41224 1.41639 1.43160 1.43987 1.44319 1.45507 1.45766 1.46273 1.47522 1.48671 1.48837 1.50036 1.50252 1.50576 1.51270 1.52457 1.53206 1.53700 1.54128 1.54581 1.56574 1.57081 1.57737 1.59197 1.60852 1.61019 1.61199 1.61536 1.62164 1.63098 1.63897 1.64940 1.66094 1.66769 1.66885 1.68164 1.69113 1.70246 1.71770 1.72119 1.74052 1.74445 1.76408 1.76620 1.78990 1.80286 1.80780 1.81898 1.82851 1.83881 1.84070 1.85038 1.86678 1.87627 1.88060 1.89169 1.90716 1.91436 1.92640 1.93773 1.94384 1.95254 1.95472 1.96816 1.97677 1.98553 1.99571 2.00639 2.01739 2.02213 2.03192 2.05309 2.06214 2.07328 2.07772 2.08269 2.10110 2.10254 2.10866 2.11006 2.13680 2.14028 2.15107 2.15559 2.15927 2.17271 2.18004 2.19472 2.20115 2.20501 2.21120 2.21474 2.22812 2.23572 2.24720 2.25559 2.26755 2.27982 2.28185 2.30162 2.31058 2.32311 2.32685 2.35544 2.37003 2.38027 2.39067 2.40717 2.41539 2.42287 2.42934 2.43510 2.45028 2.46045 2.47732 2.49836 2.51517 2.52919 2.54750 2.55043 2.56363 2.57075 2.59364 2.60581 2.62866 2.63652 2.64296 2.64952 2.66648 2.69210 2.70899 2.72356 2.73024 2.75628 2.76742 2.77329 2.78561 2.79213 2.80225 2.80270 2.81323 2.81804 2.82618 2.83072 2.83219 2.84150 2.85263 2.85544 2.86066 2.87445 2.87824 2.88628 2.89746 2.90848 2.91154 2.92908 2.93420 2.94232 2.94714 2.95516 2.96372 2.97118 2.99292 3.00376 3.01117 3.01388 3.02403 3.04127 3.05404 3.05795 3.06394 3.07309 3.09015 3.09630 3.10649 3.11951 3.12416 3.12872 3.14103 3.15056 3.15970 3.16679 3.17177 3.17698 3.17952 3.19927 3.20371 3.21205 3.21843 3.22650 3.24063 3.24225 3.25267 3.25857 3.26509 3.27310 3.29141 3.29612 3.30896 3.32596 3.32891 3.33430 3.34426 3.35510 3.36291 3.37309 3.38222 3.40056 3.40816 3.41274 3.42610 3.43156 3.43748 3.44942 3.47059 3.47851 3.49758 3.51373 3.51692 3.52538 3.53107 3.54010 3.55005 3.56511 3.57602 3.58922 3.60595 3.61416 3.61707 3.62920 3.63654 3.64866 3.65709 3.68629 3.69239 3.69737 3.71073 3.72402 3.75157 3.75391 3.77178 3.78845 3.79419 3.80520 3.80810 3.82175 3.83567 3.85355 3.87256 3.88744 3.91219 3.92216 3.95314 3.96900 3.97827 3.99076 4.01282 4.03405 4.04523 4.05647 4.07672 4.09484 4.10486 4.11671 4.12949 4.14243 4.16274 4.16692 4.17709 4.17912 4.20486 4.21546 4.23083 4.24307 4.24869 4.25847 4.27237 4.28987 4.29468 4.30131 4.30687 4.31576 4.31777 4.32472 4.32915 4.34449 4.35711 4.36146 4.37499 4.38221 4.40244 4.41229 4.42368 4.44186 4.44408 4.45262 4.45806 4.45821 4.47367 4.48927 4.50441 4.52682 4.54347 4.55686 4.56850 4.57829 4.59877 4.60345 4.61190 4.63512 4.65981 4.68121 4.70799 4.71338 4.72454 4.75069 4.75956 4.77792 4.78330 4.80898 4.83881 4.86253 4.88108 4.90005 4.92056 4.93318 4.94107 4.96392 4.97978 5.03882 5.09771 5.11799 5.13937 5.14343 5.18355 5.19220 5.20920 5.23207 5.25045 5.25489 5.26309 5.27150 5.28442 5.30858 5.34078 5.35590 5.39451 5.42907 5.46753 5.47883 5.50087 5.52303 5.54829 5.59189 5.63249 5.65128 5.68761 5.73029 5.76932 5.78888 5.81509 5.82908 5.83377 5.87752 5.88733 5.91363 5.96196 5.97645 6.00033 6.04702 6.12497 6.13880 6.16053 6.18549 6.25366 6.40296 6.49617 6.53790 6.55765 6.64658 7.07791 7.10172 7.11578 7.13328 7.14159 7.16333 7.18340 7.19377 7.21396 7.23309 7.24121 7.24791 7.27252 7.27882 7.28897 7.30854 7.31367 7.33794 7.36898 7.37679 7.38495 7.39713 7.40742 7.41184 7.42043 7.43243 7.44244 7.47017 7.48778 7.50441 7.57632 7.60357 7.60587 7.61756 7.63470 7.67585 7.69714 7.73064 7.76085 7.78795 7.80842 7.83181 7.83907 7.84674 7.88207 7.89476 7.92428 7.94682 7.97473 8.00117 8.02427 8.08915 8.11778 8.15515 8.16715 8.20227 8.23262 8.25999 8.26793 8.29459 8.36635 8.39801 8.40344 8.43298 8.45881 8.48778 8.51576 8.67850 8.81083 9.33909 10.02290 10.07680 10.45841 10.53468 10.60484 10.63271 10.68246 10.80832 11.09698 11.10411 11.37103 11.93513 14.51596 14.51985 14.64663 14.96330 15.11983 23.98297 24.13768 24.40834 24.46981 24.50654 24.56086 24.90548 24.93668 25.08039 25.32459 25.37952 25.54172 25.75445 25.79330 26.01716 26.16729 27.07730 27.26250 28.08483 28.41709 36.20435 36.35645 50.30074 216.02725 216.10304 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 -0.494216 -0.279891 -0.601188 -0.435696 -0.910412 0.297778 -0.343759 0.601316 0.923694 -0.245725 0.123877 0.408123 -0.022329 -0.972130 -0.937829 1.194778 -0.118794 -0.219221 -0.409955 0.191723 0.162785 0.176000 0.163408 0.184961 0.189596 0.150742 0.174323 0.156482 0.153896 0.178536 0.125158 0.150177 0.283794 -0.00000 -3.4832 0.7539 0.6871 3.6295 -155.7376 -120.3215 -124.3949 -2.4043 8.8779 -1.7949 -22.2530 13.1632 9.0898 -2.4043 8.8779 -1.7949 -127.2921 8.8857 -2.8257 -8.5082 -10.9872 55.5954 -8.5483 10.1081 7.8175 0.5515 -8092.2291 -1498.7439 -926.7100 -29.3785 290.2724 -3.5308 -29.9671 10.9471 -20.1048 -1444.4767 -1393.6668 -388.1334 -80.1346 29.3370 20.8567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-11-19T00:00:00.000 0 Single Point imazalil CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3440496 RMSD=6.701e-09 Dipole=1.412178,0.1918538,-0.0893498 Quadrupole=-16.6722518,8.0610062,8.6112456,2.1805682,6.4479454,1.1165619 PG=C01 [X(C14H14Cl2N2O1)] 0 0.6673047924 -1.1824654404 -2.2130385084 0 5.3311603697 -0.9328358802 0.5114206525 0 -0.9775177391 1.3765842106 1.0616722181 0 -2.8269028896 -0.7997995102 0.4505300865 0 -4.9502221601 -0.221415877 0.7721729564 0 -0.6116878248 0.3064167203 0.2034851408 0 -1.3992732103 -0.9253335338 0.6765962286 0 0.8808784422 0.0124808257 0.2543402382 0 1.5460496333 -0.6622339976 -0.7736274585 0 1.6345289878 0.3755937197 1.3742170568 0 -3.4916090833 -1.0603283132 -0.7327355141 0 -3.7551614754 -0.2884425729 1.3154589769 0 -0.6711437742 2.6746618042 0.5511173958 0 2.9045646372 -0.957915925 -0.7113617524 0 2.9928714914 0.0943170643 1.4688719142 0 3.6165684371 -0.5711828903 0.4182282148 0 -4.7962509862 -0.7013339107 -0.5093137665 0 -1.6495420646 3.1974697588 -0.4675610061 0 -2.8362318545 2.6680230957 -0.7475544055 0 -0.9065896667 0.5369845481 -0.8251780109 0 -1.0375756111 -1.8139183263 0.157549384 0 -1.2224763392 -1.0594569184 1.7457379306 0 1.1330850496 0.8998643091 2.1784634424 0 -2.9830650719 -1.4704981422 -1.5896283514 0 -3.4887641612 0.0214291273 2.3141469113 0 -0.6588474587 3.3356628329 1.424108315 0 0.345591909 2.6872332591 0.1328524931 0 3.3926686619 -1.4768625155 -1.5245124369 0 3.5613771579 0.3863374161 2.3420063712 0 -5.6293618482 -0.7669802112 -1.1916324741 0 -1.3179615278 4.0977048002 -0.9821281379 0 -3.4867188472 3.1162460311 -1.4891771865 0 -3.201788724 1.7814483143 -0.2458541795