Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF5 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2873864/Gau-15002.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873864/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF5/opt-b3lyp-pop #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 CONF5 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 1.735 1.7245 1.4015 1.4154 1.4387 1.3694 1.357 1.3022 1.3632 1.5305 1.5122 1.0975 1.0914 1.0899 1.3899 1.3922 1.3864 1.3826 1.0822 1.3634 1.077 1.0789 1.4972 1.0921 1.0972 1.3835 1.0805 1.3852 1.0807 1.0783 1.3259 1.0859 1.0815 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 114.7085 126.5027 126.7204 106.517 105.4119 107.3015 112.211 110.4539 110.7737 106.6584 109.2848 113.3665 109.3413 108.7212 108.9537 109.0353 107.2422 122.5219 120.1761 117.2296 120.3586 117.4312 122.2025 121.8928 119.0952 119.0096 105.5475 122.1761 132.2759 112.1106 122.0033 125.8853 112.5906 105.2701 111.4633 110.1499 109.9113 107.2264 118.7441 120.4664 120.7895 119.134 120.4006 120.4627 119.2635 119.9478 120.7884 110.4095 121.7253 127.8646 123.7784 116.3362 119.8842 121.8304 121.6653 116.5031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -166.1993 71.9 -50.3102 66.3908 -173.5861 -57.6607 -94.7811 143.4405 26.6555 78.5601 -43.2183 -160.0033 174.9647 -4.79 0.528 -179.2267 -175.0471 5.2642 -0.6262 179.685 0.4427 -179.883 -0.0884 -179.8107 -67.586 54.4087 171.1537 55.2083 177.203 -66.052 174.0381 -63.9672 52.7778 -152.6256 30.556 87.4761 -89.3423 -29.7533 153.4283 1.0513 -177.9185 177.9582 -1.0117 177.8961 -1.5316 0.913 -178.5147 -178.608 1.3442 0.3905 -179.6572 -0.1995 -179.5999 179.2287 -0.1717 -0.2824 179.4184 179.437 -0.8621 -122.5069 57.9068 120.33 -59.2563 2.398 -177.1883 -179.8373 0.3709 0.2106 -179.5812 179.7458 -0.4638 -0.8541 178.9363 -178.659 0.9402 0.9134 -179.4874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1691.8268950211 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.13D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 5.84D-07 NBFU= 516 Berny optimization. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00404 0.00715 0.00861 0.01415 0.01577 0.01734 0.01758 0.01859 0.02223 0.02253 0.02275 0.02276 0.02285 0.02295 0.02299 0.02306 0.02323 0.02347 0.02470 0.02545 0.03048 0.03093 0.03639 0.04302 0.05151 0.05435 0.06083 0.06474 0.07162 0.07962 0.09688 0.11772 0.12900 0.14140 0.15366 0.15796 0.15992 0.15999 0.16000 0.16001 0.16005 0.16013 0.16052 0.18035 0.19140 0.21079 0.21947 0.22097 0.22394 0.23012 0.23506 0.24075 0.24586 0.24870 0.24990 0.25875 0.27456 0.28870 0.29187 0.31701 0.32582 0.32711 0.33679 0.34220 0.34362 0.34586 0.34788 0.34972 0.35338 0.35635 0.35824 0.35848 0.35929 0.36011 0.36139 0.36263 0.36403 0.39793 0.42466 0.43484 0.43910 0.44785 0.45578 0.47372 0.47874 0.48188 0.48596 0.50623 0.52054 0.57519 0.61109 0.64426 -2.91257474e-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 3.33849 3.31760 2.68911 2.71669 2.74677 2.61231 2.58762 2.48446 2.60277 2.90633 2.87261 2.06912 2.06318 2.06091 2.63890 2.64245 2.63076 2.62462 2.04618 2.59002 2.03586 2.03797 2.83867 2.06488 2.07291 2.62627 2.04285 2.62926 2.04435 2.03871 2.51458 2.05562 2.04895 2.05272 2.00230 2.20599 2.21203 1.85893 1.84020 1.85893 1.95848 1.91654 1.94456 1.87099 1.91177 1.97490 1.90878 1.89086 1.88957 1.90612 1.89208 2.14024 2.09393 2.04738 2.10254 2.04639 2.13412 2.12763 2.06351 2.09196 1.84472 2.12399 2.31448 1.95411 2.12034 2.20864 1.96027 1.82102 1.92771 1.93202 1.93158 1.88713 2.06699 2.10554 2.11065 2.07464 2.10861 2.09988 2.07747 2.09021 2.11550 1.92675 2.12235 2.23408 2.16395 2.01903 2.10014 2.12640 2.11856 2.03820 -2.88551 1.26547 -0.86514 1.19816 -2.99154 -0.96738 -1.74642 2.42892 0.36982 1.25893 -0.84891 -2.90802 3.03864 -0.10007 0.01081 -3.12789 -3.03863 0.08862 -0.01131 3.11594 0.00677 -3.11960 0.00044 -3.13668 -1.20627 0.91243 2.96931 0.93471 3.05341 -1.17290 3.02614 -1.13834 0.91854 -2.69790 0.50673 1.50255 -1.57600 -0.56458 2.64005 0.02650 -3.09669 3.10664 -0.01655 3.09489 -0.03248 0.01305 -3.11433 -3.11475 0.02265 0.00900 -3.13678 -0.00219 -3.13217 3.12496 -0.00502 -0.00716 3.12960 3.13109 -0.01533 -2.09444 1.03517 2.16101 -0.99255 0.06895 -3.08462 3.14047 0.00264 0.00308 -3.13475 3.13944 -0.00594 -0.01370 3.12410 -3.13215 0.00125 0.02194 -3.12784 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00002 -0.00010 -0.00010 0.00001 0.00005 0.00010 0.00009 0.00005 0.00004 0.00009 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00006 -0.00001 -0.00002 0.00005 0.00001 0.00004 0.00004 0.00003 0.00007 0.00002 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00007 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00005 0.00005 0.00004 -0.00002 -0.00004 0.00006 -0.00000 0.00010 -0.00009 -0.00000 -0.00003 0.00003 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-0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 0.00002 -0.00000 -0.00001 0.00002 -0.00002 0.00009 -0.00007 -0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00006 -0.00005 -0.00002 -0.00006 0.00008 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00009 0.00007 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00005 0.00008 -0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00009 0.00008 0.00006 0.00005 0.00004 0.00003 0.00006 0.00004 0.00001 0.00013 0.00010 0.00007 0.00004 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00007 -0.00008 -0.00006 -0.00003 -0.00000 0.00002 0.00005 0.00000 0.00002 0.00005 -0.00004 0.00002 -0.00005 0.00001 -0.00007 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-0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 0.00004 0.00008 0.00006 0.00013 0.00006 0.00023 0.00029 0.00023 0.00004 0.00009 -0.00010 -0.00004 0.00001 -0.00016 0.00015 -0.00001 -0.00014 0.00004 0.00007 0.00006 -0.00002 -0.00009 -0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00009 -0.00001 0.00009 0.00010 0.00009 0.00010 0.00010 0.00011 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00004 0.00016 0.00014 0.00016 0.00014 0.00015 0.00013 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 3.33850 3.31762 2.68908 2.71667 2.74679 2.61231 2.58763 2.48448 2.60278 2.90635 2.87266 2.06912 2.06318 2.06089 2.63889 2.64244 2.63074 2.62462 2.04618 2.59000 2.03586 2.03796 2.83871 2.06487 2.07290 2.62627 2.04286 2.62925 2.04435 2.03871 2.51457 2.05562 2.04895 2.05272 2.00232 2.20601 2.21201 1.85894 1.84018 1.85892 1.95852 1.91654 1.94456 1.87100 1.91174 1.97489 1.90875 1.89085 1.88954 1.90614 1.89216 2.14021 2.09394 2.04740 2.10252 2.04642 2.13410 2.12762 2.06349 2.09199 1.84471 2.12397 2.31450 1.95411 2.12032 2.20866 1.96025 1.82103 1.92773 1.93202 1.93156 1.88716 2.06700 2.10555 2.11063 2.07462 2.10863 2.09987 2.07746 2.09021 2.11551 1.92677 2.12234 2.23406 2.16393 2.01903 2.10016 2.12640 2.11855 2.03821 -2.88550 1.26547 -0.86513 1.19821 -2.99150 -0.96730 -1.74637 2.42905 0.36988 1.25915 -0.84862 -2.90779 3.03868 -0.09997 0.01071 -3.12794 -3.03862 0.08847 -0.01116 3.11592 0.00664 -3.11956 0.00051 -3.13661 -1.20629 0.91234 2.96930 0.93473 3.05336 -1.17286 3.02612 -1.13843 0.91853 -2.69781 0.50684 1.50264 -1.57591 -0.56448 2.64016 0.02649 -3.09671 3.10662 -0.01658 3.09490 -0.03247 0.01306 -3.11430 -3.11475 0.02265 0.00901 -3.13677 -0.00219 -3.13218 3.12495 -0.00504 -0.00714 3.12962 3.13105 -0.01537 -2.09428 1.03531 2.16118 -0.99242 0.06910 -3.08449 3.14047 0.00264 0.00308 -3.13474 3.13943 -0.00595 -0.01370 3.12410 -3.13217 0.00122 0.02195 -3.12785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000513 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199660e-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 1.7667 1.7556 1.423 1.4376 1.4535 1.3824 1.3693 1.3147 1.3773 1.538 1.5201 1.0949 1.0918 1.0906 1.3964 1.3983 1.3921 1.3889 1.0828 1.3706 1.0773 1.0784 1.5022 1.0927 1.0969 1.3898 1.081 1.3913 1.0818 1.0788 1.3307 1.0878 1.0843 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 114.7231 126.3936 126.7398 106.509 105.4359 106.5091 112.2127 109.8096 111.4153 107.1997 109.5366 113.1536 109.3648 108.3383 108.2644 109.2127 108.4085 122.6267 119.9734 117.3064 120.4665 117.2496 122.2759 121.904 118.2305 119.8605 105.6946 121.6954 132.6098 111.962 121.4866 126.5457 112.3153 104.3367 110.4498 110.6967 110.6715 108.1248 118.4299 120.6386 120.9311 118.8679 120.8144 120.3144 119.0302 119.7599 121.2095 110.3944 121.6015 128.0036 123.9854 115.6821 120.3289 121.8336 121.3847 116.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -165.3275 72.506 -49.569 68.6498 -171.4024 -55.4269 -100.0627 139.1669 21.189 72.1313 -48.6391 -166.617 174.1013 -5.7333 0.6196 -179.2151 -174.1006 5.0778 -0.6483 178.5301 0.3881 -178.7398 0.0253 -179.7184 -69.114 52.2783 170.1289 53.5552 174.9475 -67.202 173.3853 -65.2223 52.6282 -154.5782 29.0336 86.0898 -90.2983 -32.348 151.2639 1.5181 -177.4273 177.9971 -0.9484 177.3243 -1.8611 0.7474 -178.438 -178.4622 1.298 0.5154 -179.7244 -0.1255 -179.4602 179.0469 -0.2878 -0.4103 179.3127 179.3985 -0.8785 -120.0029 59.3111 123.8169 -56.8692 3.9506 -176.7355 179.9359 0.1513 0.1765 -179.6082 179.8767 -0.3402 -0.7852 178.9979 -179.4591 0.0719 1.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0400372070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347813 0.000000 4.391039 6.685074 0.000000 4.614119 6.495156 2.920061 0.000000 6.636943 7.115929 4.218677 2.206267 0.000000 3.087850 6.028657 1.401478 2.481694 4.333063 0.000000 3.634276 6.695355 2.362689 1.438699 3.589929 1.530477 0.000000 2.716516 4.517224 2.419307 2.927163 4.502973 1.512170 2.504138 0.000000 1.734954 3.971074 3.679300 3.889751 5.579168 2.545280 3.335573 1.389914 0.000000 3.988742 3.977767 2.821329 3.163492 4.040685 2.518238 3.323522 1.392247 2.375090 0.000000 4.817621 5.868346 4.039828 1.369421 2.239089 3.409522 2.507815 3.282684 3.942467 3.283971 0.000000 5.838464 7.182810 3.114487 1.357041 1.302212 3.273204 2.499221 3.793686 4.960347 3.648782 2.184843 0.000000 4.770120 6.854624 1.415358 4.300158 5.456990 2.371849 3.664907 3.012057 4.083555 3.319936 5.324170 4.440815 0.000000 2.673661 2.687145 4.817316 4.816766 6.185910 3.826937 4.547151 2.430614 1.386422 2.766631 4.534053 5.815266 5.104761 0.000000 4.493535 2.697784 4.184487 4.237783 4.818104 3.803232 4.532522 2.425677 2.759445 1.382596 3.960954 4.724335 4.504570 2.407290 0.000000 3.963055 1.724531 5.004351 4.949833 5.845303 4.304155 5.027415 2.792717 2.383520 2.386493 4.532557 5.703284 5.263817 1.383522 1.385244 0.000000 6.099162 6.304920 4.670610 2.176041 1.363192 4.386465 3.577835 4.230743 5.036632 3.819984 1.363427 2.120748 5.921407 5.465266 4.347643 5.150973 0.000000 4.741462 7.752915 2.423388 5.181319 6.636166 2.959631 4.193198 3.823772 4.577370 4.506714 6.280433 5.491997 1.497177 5.711749 5.650877 6.160786 7.055073 0.000000 4.544492 7.667246 3.491104 6.086558 7.676263 3.662822 5.003685 4.205297 4.595298 4.991047 7.052904 6.570988 2.491386 5.604558 5.934809 6.190763 7.936581 1.325920 0.000000 2.624979 6.496386 2.059993 3.383414 5.364024 1.097475 2.123632 2.141799 2.685671 3.373374 4.291634 4.248535 2.582667 4.054790 4.541084 4.799937 5.378689 2.570593 3.030771 0.000000 4.354908 7.761440 2.558597 2.073936 3.951851 2.149120 1.091439 3.441338 4.295141 4.245333 3.306142 2.726051 3.823379 5.569645 5.525407 6.076993 4.207092 4.134386 5.073121 2.461006 0.000000 3.082980 6.628040 3.298376 2.065053 4.252160 2.149063 1.089946 2.783076 3.154405 3.795131 2.650018 3.334477 4.471915 4.329336 4.817151 5.028593 3.927249 4.813340 5.415515 2.387254 1.756260 0.000000 4.853010 4.826917 2.495502 2.995804 3.438461 2.703031 3.384145 2.138840 3.359041 1.082153 3.323349 3.068493 3.068635 3.848662 2.129270 3.363844 3.559352 4.451509 5.168857 3.693750 4.138872 4.107131 0.000000 4.269414 5.441606 4.558772 2.146203 3.297617 3.634784 2.810794 3.275621 3.540654 3.488506 1.077040 3.212301 5.761713 4.006790 3.954840 4.189140 2.234866 6.591220 7.195458 4.347894 3.718080 2.538411 3.837629 0.000000 6.259393 7.914500 2.850345 2.134839 2.122956 3.393059 2.800797 4.211092 5.477543 4.133778 3.215152 1.078924 4.087662 6.449048 5.333115 6.374621 3.172461 5.069803 6.266207 4.272487 2.669250 3.785781 3.414125 4.195271 0.000000 5.846473 7.494687 2.002543 4.776069 5.546739 3.261219 4.358703 3.891960 5.060238 3.903733 5.836169 4.604070 1.092124 5.997904 5.042688 5.974922 6.219421 2.135599 3.197208 3.594394 4.392752 5.283287 3.378007 6.419242 4.072110 0.000000 4.548397 5.983264 2.084087 4.635343 5.737062 2.654314 4.103264 2.702764 3.629269 2.825678 5.436970 4.878064 1.097165 4.433994 3.791386 4.485725 6.033708 2.136391 2.609355 2.902484 4.506492 4.793051 2.772642 5.765355 4.717559 1.762447 0.000000 2.800612 2.838728 5.769372 5.698077 7.138839 4.691230 5.342447 3.405421 2.146831 3.847149 5.338302 6.778183 6.005466 1.080539 3.389197 2.147599 6.322008 6.446143 6.170377 4.746389 6.339373 4.953334 4.929172 4.657613 7.434593 6.943523 5.326304 0.000000 5.573937 2.850189 4.817049 4.809120 4.914216 4.660547 5.321277 3.401751 3.840030 2.142793 4.448838 5.047539 5.087849 3.386817 1.080658 2.145830 4.516552 6.358317 6.706065 5.478627 6.272004 5.698427 2.454295 4.572156 5.647406 5.435160 4.363665 4.283215 0.000000 6.813922 6.332070 5.673393 3.230301 2.137067 5.363477 4.599263 5.018453 5.686891 4.464561 2.196947 3.146695 6.867856 5.892723 4.701597 5.432799 1.078333 8.048060 8.886645 6.350523 5.260830 4.838903 4.261463 2.750396 4.160191 7.143943 6.885900 6.681460 4.702192 0.000000 5.326984 8.699071 2.768920 5.351295 6.793424 3.387996 4.314752 4.536223 5.340179 5.265966 6.575167 5.570712 2.205245 6.568102 6.503248 7.060449 7.329217 1.085864 2.090907 2.957484 3.975662 4.961526 5.102509 6.952659 4.998525 2.554351 3.090485 7.298147 7.202012 8.368913 0.000000 5.008826 8.546951 4.390519 6.886167 8.571853 4.480040 5.691705 5.116974 5.367390 6.007748 7.885038 7.413609 3.482073 6.391211 6.942131 7.099322 8.830316 2.107162 1.081455 3.681704 5.639983 6.003920 6.214170 7.979708 7.066060 4.108172 3.688869 6.842310 7.747367 9.801984 2.437467 0.000000 4.305910 6.872761 3.792509 6.270552 7.812206 3.825760 5.288821 3.960346 4.176355 4.640227 7.074503 6.815307 2.746124 4.980203 5.377930 5.515736 7.952037 2.107181 1.083453 3.303220 5.566251 5.639396 4.958999 7.136239 6.642321 3.502108 2.403453 5.497100 6.136562 8.828534 3.066887 1.840966 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3276835 0.2706308 0.1932148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406342 0.000000 4.455973 6.742646 0.000000 4.616782 6.518115 2.943969 0.000000 6.609602 7.001339 4.223450 2.224872 0.000000 3.121446 6.074349 1.423013 2.497208 4.332174 0.000000 3.652702 6.750051 2.373632 1.453528 3.622770 1.537965 0.000000 2.751885 4.555390 2.443620 2.939632 4.453755 1.520121 2.526529 0.000000 1.766654 4.006196 3.717416 3.884430 5.509340 2.559270 3.352370 1.396445 0.000000 4.031210 4.014206 2.830484 3.191879 3.971852 2.527843 3.356371 1.398324 2.386829 0.000000 4.828159 5.976161 4.128380 1.382375 2.256367 3.474659 2.531419 3.376550 3.990743 3.435300 0.000000 5.817099 7.082557 3.073707 1.369308 1.314720 3.245094 2.523669 3.720064 4.886460 3.545487 2.204940 0.000000 4.866121 6.935815 1.437612 4.346768 5.471703 2.408918 3.696362 3.055388 4.149525 3.340138 5.447378 4.410087 0.000000 2.703940 2.716903 4.858035 4.812396 6.089231 3.846226 4.571097 2.442198 1.392137 2.782165 4.591822 5.723134 5.174015 0.000000 4.539435 2.728160 4.202815 4.257163 4.713467 3.819501 4.567783 2.436623 2.773699 1.388889 4.103191 4.605834 4.537332 2.423050 0.000000 3.999120 1.755600 5.031903 4.950095 5.727932 4.318843 5.053651 2.799805 2.389912 2.393901 4.626156 5.586803 5.314953 1.389763 1.391342 0.000000 6.084921 6.310539 4.739285 2.194195 1.377327 4.429051 3.608660 4.264413 5.026895 3.891214 1.370579 2.142298 6.018339 5.446134 4.394929 5.150370 0.000000 4.891340 7.887397 2.441961 5.226740 6.659926 3.011701 4.225200 3.899473 4.693916 4.554695 6.390731 5.478424 1.502162 5.836046 5.720395 6.260510 7.144526 0.000000 4.668409 7.832735 3.499721 6.111194 7.687445 3.680741 5.002597 4.269710 4.705654 5.048058 7.148707 6.542131 2.502357 5.739461 6.025915 6.312327 8.014399 1.330656 0.000000 2.679629 6.549635 2.068795 3.402659 5.373040 1.094933 2.135444 2.150081 2.713444 3.377229 4.345586 4.239401 2.599854 4.086219 4.556362 4.821048 5.417353 2.618761 3.025502 0.000000 4.394133 7.810354 2.534650 2.087380 4.003732 2.147052 1.091790 3.454089 4.318025 4.255416 3.313724 2.777162 3.818476 5.597185 5.542499 6.096304 4.237140 4.125940 5.032628 2.473299 0.000000 3.093258 6.704405 3.314542 2.073551 4.283088 2.158383 1.090585 2.818790 3.183336 3.846753 2.647590 3.365719 4.509066 4.369539 4.875235 5.076462 3.940651 4.855990 5.419832 2.403774 1.770140 0.000000 4.885513 4.872398 2.471997 3.034405 3.398362 2.694741 3.405736 2.135451 3.365211 1.082794 3.498053 2.965153 3.049604 3.864825 2.144526 3.378320 3.679278 4.448262 5.179857 3.673421 4.126929 4.145654 0.000000 4.308762 5.692179 4.676062 2.153264 3.316381 3.729165 2.824127 3.452944 3.677305 3.745560 1.077332 3.230246 5.927664 4.180370 4.234314 4.424210 2.244640 6.737959 7.332617 4.423099 3.700039 2.512215 4.089739 0.000000 6.216359 7.736934 2.711583 2.140242 2.140116 3.309574 2.814251 4.066838 5.353294 3.929388 3.232171 1.078446 3.947859 6.299399 5.118852 6.181701 3.195602 4.971037 6.154983 4.221524 2.736774 3.818439 3.177832 4.208230 0.000000 5.933568 7.540116 2.009636 4.802648 5.537999 3.286776 4.377613 3.910998 5.104431 3.889229 5.937615 4.549575 1.092685 6.041046 5.036904 5.992854 6.296499 2.147243 3.231995 3.612981 4.379119 5.307927 3.323219 6.561699 3.902835 0.000000 4.607244 6.059495 2.090918 4.665797 5.727942 2.656413 4.112792 2.718751 3.666374 2.836157 5.561234 4.819185 1.096936 4.483385 3.821060 4.528098 6.124616 2.150144 2.635352 2.876598 4.484123 4.807636 2.756263 5.949261 4.542520 1.772844 0.000000 2.825627 2.862619 5.814742 5.686575 7.035966 4.712400 5.363704 3.418304 2.154199 3.863181 5.369613 6.688789 6.082937 1.081031 3.404753 2.155117 6.280840 6.586967 6.324503 4.784997 6.370892 4.988829 4.945807 4.790874 7.296884 6.997588 5.381619 0.000000 5.620903 2.870183 4.834791 4.840270 4.811062 4.680901 5.363322 3.416384 3.855444 2.153771 4.612878 4.929898 5.114325 3.401064 1.081824 2.150731 4.590176 6.416301 6.792087 5.494293 6.291414 5.763122 2.482200 4.870648 5.422151 5.419545 4.394366 4.296388 0.000000 6.798852 6.364634 5.757673 3.249388 2.148997 5.416623 4.630728 5.072310 5.690873 4.571200 2.205269 3.167832 6.987041 5.890435 4.792540 5.463304 1.078841 8.156292 8.988018 6.396549 5.287615 4.850030 4.422346 2.764809 4.184367 7.244176 7.007381 6.649109 4.831861 0.000000 5.510195 8.831401 2.783270 5.397460 6.819773 3.457806 4.360237 4.619730 5.472007 5.308210 6.670313 5.568640 2.203652 6.702425 6.564454 7.159372 7.406966 1.087789 2.101374 3.048214 3.983281 5.023401 5.085400 7.073543 4.929475 2.545387 3.097870 7.454749 7.245483 8.458866 0.000000 5.153604 8.734894 4.398805 6.906592 8.584714 4.502470 5.687880 5.189954 5.494434 6.071521 7.968313 7.390483 3.494920 6.547144 7.044165 7.238518 8.900009 2.113826 1.084259 3.690091 5.596131 6.006064 6.227361 8.097659 6.972160 4.144179 3.717384 7.024949 7.842785 9.892638 2.451996 0.000000 4.372033 7.035278 3.793398 6.281839 7.808452 3.812825 5.266856 3.997702 4.250983 4.690469 7.168299 6.766967 2.754485 5.091858 5.468514 5.629754 8.025359 2.110947 1.086252 3.248054 5.509398 5.617064 4.974448 7.281701 6.503450 3.542169 2.428588 5.623482 6.230167 8.931598 3.076342 1.848486 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231817 0.2650042 0.1918582 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.6294091894 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 -0.0393349296 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.4495882768 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 -0.0399703968 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.0967034616 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 -0.0399052661 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1678.9859398737 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 -0.0398971697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.2987341975 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 -0.0399196886 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.1708136373 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 -0.0399066702 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.1399840382 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 -0.0399077813 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.1401072831 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 -0.0399095859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.29D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.80441078472 -1646.97577200016 -0.171361215445 -1647.24285194867 -0.267079948511 -1647.26587926049 -0.023027311816 -1647.27866254761 -0.012783287125 -1647.27943661191 -0.000774064295 -1647.27950748089 -0.000070868986 -1647.27951715719 -0.000009676297 -1647.27951802375 -0.000000866558 -1647.27951814218 -0.000000118433 -1647.27951814677 -0.000000004587 -1647.27951814752 -0.000000000751 -1647.27951814757 -0.000000000051 -1647.27951814764 -0.000000000065 -1647.27951814754 0.000000000092 -1647.27951815 15 1.642539952226e+03 -7.261660287350e+03 2.280053959162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.45242906e-01 -1.60664246e+00 4.18228300e-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 -0.002914677 0.004605964 -0.013451562 0.011768000 -0.008530408 0.001091666 -0.008991282 -0.002016602 0.008037353 -0.001038784 0.003581434 -0.004293603 -0.003808403 -0.005410850 0.013638686 0.001313095 -0.002289918 -0.010271208 -0.003286091 0.004042081 -0.007157512 0.000304077 0.001248429 0.001324961 0.001570397 -0.002039173 0.004499299 -0.001675102 0.000688943 0.004944624 0.004921544 -0.008011198 -0.007897138 -0.006921750 0.014546638 0.005181329 0.006230487 0.008002649 0.004668853 0.002964525 -0.000936127 -0.004340541 0.000118993 -0.001229794 0.005434306 -0.005137355 0.003569223 -0.000529213 0.003597676 -0.013018877 0.000440201 -0.001541485 0.002013207 0.000649982 0.002702304 0.001791133 -0.002735641 -0.000012611 -0.000037523 0.001549165 0.000008961 0.001105032 0.001220775 0.000750305 -0.000763364 -0.000690141 -0.001497818 0.001120705 -0.000416374 0.000098213 0.000467645 -0.000308401 0.000734780 0.000777550 -0.000720445 -0.001199759 -0.000413168 0.000874961 0.000246044 -0.001649058 -0.000398838 0.000311990 -0.000131593 -0.000482249 0.000665509 -0.000633043 0.000675126 0.000156456 -0.000672247 0.000042093 -0.001775832 -0.000261082 0.000391121 -0.000317036 0.001558705 -0.001309579 0.001654630 -0.001075311 0.000337945 0.014546638 0.004475839 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.28251470480 -1647.28251539372 -0.000000688918 -1647.28251539015 0.000000003576 -1647.28251541074 -0.000000020590 -1647.28251541107 -0.000000000335 -1647.28251541108 -0.000000000010 -1647.28251541114 -0.000000000054 -1647.28251541112 0.000000000018 -1647.28251541096 0.000000000161 -1647.28251541 9 1.642013881307e+03 -7.235936735027e+03 2.267540140612e+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) PT47669S Fri Nov 19 12:34:50 2021 -5.18577576e-01 -1.56368074e+00 4.30909131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.2825154 4.04E-9 8.321E-6 -4.042941,5.1882726,-1.1453316,-4.9956956,7.4108714,4.5774762 C01 [X(C14H14Cl2N2O1)] 0.3692326 1.3393571 -0.9846282 -0.000003329 0.000002046 0.000000586 0.000005254 -0.000002963 0.000000014 0.000000964 0.000006031 -0.000019133 0.000024012 -0.000009392 0.000012572 0.000013141 -0.000000813 0.000004316 -0.000008192 0.000008863 0.000010976 -0.000014008 0.000009141 -0.000021466 0.000016923 -0.000011913 -0.000002076 0.000003827 -0.000006942 0.000009947 0.000002550 -0.000001735 -0.000003428 -0.000012674 -0.000014077 0.000020193 -0.000024389 -0.000003157 -0.000009556 0.000005069 -0.000014510 0.000016178 -0.000003572 0.000003741 0.000000873 0.000003918 -0.000003568 -0.000001258 -0.000017398 0.000012829 0.000001781 0.000001531 0.000014268 -0.000017622 -0.000003813 0.000014923 -0.000010630 0.000001363 -0.000004033 -0.000001662 0.000002923 -0.000000082 0.000001286 0.000004765 -0.000000695 0.000009157 0.000001917 -0.000002568 0.000008622 -0.000001635 0.000000130 -0.000003205 0.000001954 0.000002796 -0.000001163 0.000003219 0.000001170 -0.000002697 -0.000002264 -0.000000476 -0.000004241 -0.000003493 0.000006323 -0.000002352 0.000001516 -0.000001215 0.000001667 0.000002729 -0.000000466 -0.000002607 -0.000000615 -0.000000794 -0.000000389 0.000002044 -0.000001114 0.000003670 -0.000001535 -0.000002055 -0.000000259 -0.000002701 0.000000308 0.000001904 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization imazalil CONF5 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF5 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/CONF5/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 1.7667 1.7556 1.423 1.4376 1.4535 1.3824 1.3693 1.3147 1.3773 1.538 1.5201 1.0949 1.0918 1.0906 1.3964 1.3983 1.3921 1.3889 1.0828 1.3706 1.0773 1.0784 1.5022 1.0927 1.0969 1.3898 1.081 1.3913 1.0818 1.0788 1.3307 1.0878 1.0843 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.7231 126.3936 126.7398 106.509 105.4359 106.5091 112.2127 109.8096 111.4153 107.1997 109.5366 113.1536 109.3648 108.3383 108.2644 109.2127 108.4085 122.6267 119.9734 117.3064 120.4665 117.2496 122.2759 121.904 118.2305 119.8605 105.6946 121.6954 132.6098 111.962 121.4866 126.5457 112.3153 104.3367 110.4498 110.6967 110.6715 108.1248 118.4299 120.6386 120.9311 118.8679 120.8144 120.3144 119.0302 119.7599 121.2095 110.3944 121.6015 128.0036 123.9854 115.6821 120.3289 121.8336 121.3847 116.7801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -165.3275 72.506 -49.569 68.6498 -171.4024 -55.4269 -100.0627 139.1669 21.189 72.1313 -48.6391 -166.617 174.1013 -5.7333 0.6196 -179.2151 -174.1006 5.0778 -0.6483 178.5301 0.3881 -178.7398 0.0253 -179.7184 -69.114 52.2783 170.1289 53.5552 174.9475 -67.202 173.3853 -65.2223 52.6282 -154.5782 29.0336 86.0898 -90.2983 -32.348 151.2639 1.5181 -177.4273 177.9971 -0.9484 177.3243 -1.8611 0.7474 -178.438 -178.4622 1.298 0.5154 -179.7244 -0.1255 -179.4602 179.0469 -0.2878 -0.4103 179.3127 179.3985 -0.8785 -120.0029 59.3111 123.8169 -56.8692 3.9506 -176.7355 179.9359 0.1513 0.1765 -179.6082 179.8767 -0.3402 -0.7852 178.9979 -179.4591 0.0719 1.2572 -179.2118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00335 0.00399 0.00536 0.00640 0.00683 0.01103 0.01248 0.01537 0.01698 0.01750 0.01815 0.01993 0.02100 0.02278 0.02473 0.02533 0.02691 0.02936 0.03060 0.03162 0.04114 0.04375 0.05105 0.05141 0.05226 0.05829 0.06117 0.06990 0.07196 0.07265 0.08446 0.10092 0.10113 0.10547 0.10618 0.11163 0.11324 0.11582 0.11693 0.12052 0.12324 0.12605 0.14009 0.15320 0.16057 0.16865 0.16966 0.18229 0.19042 0.19401 0.19924 0.20821 0.22548 0.22898 0.23271 0.24092 0.24262 0.24683 0.25259 0.25741 0.28458 0.29613 0.30870 0.31659 0.32555 0.33170 0.33563 0.33871 0.34343 0.34462 0.34905 0.35245 0.35436 0.35736 0.36241 0.36480 0.36527 0.36924 0.37056 0.37276 0.38972 0.39983 0.41343 0.42337 0.43934 0.44076 0.46075 0.46443 0.48396 0.50814 0.56980 0.62535 Angle between quadratic step and forces= 75.11 degrees. 1 2 0.00040340 0.00000016 0.00000010 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 3.33849 3.31760 2.68911 2.71669 2.74677 2.61231 2.58762 2.48446 2.60277 2.90633 2.87261 2.06912 2.06318 2.06091 2.63890 2.64245 2.63076 2.62462 2.04618 2.59002 2.03586 2.03797 2.83867 2.06488 2.07291 2.62627 2.04285 2.62926 2.04435 2.03871 2.51458 2.05562 2.04895 2.05272 2.00230 2.20599 2.21203 1.85893 1.84020 1.85893 1.95848 1.91654 1.94456 1.87099 1.91177 1.97490 1.90878 1.89086 1.88957 1.90612 1.89208 2.14024 2.09393 2.04738 2.10254 2.04639 2.13412 2.12763 2.06351 2.09196 1.84472 2.12399 2.31448 1.95411 2.12034 2.20864 1.96027 1.82102 1.92771 1.93202 1.93158 1.88713 2.06699 2.10554 2.11065 2.07464 2.10861 2.09988 2.07747 2.09021 2.11550 1.92675 2.12235 2.23408 2.16395 2.01903 2.10014 2.12640 2.11856 2.03820 -2.88551 1.26547 -0.86514 1.19816 -2.99154 -0.96738 -1.74642 2.42892 0.36982 1.25893 -0.84891 -2.90802 3.03864 -0.10007 0.01081 -3.12789 -3.03863 0.08862 -0.01131 3.11594 0.00677 -3.11960 0.00044 -3.13668 -1.20627 0.91243 2.96931 0.93471 3.05341 -1.17290 3.02614 -1.13834 0.91854 -2.69790 0.50673 1.50255 -1.57600 -0.56458 2.64005 0.02650 -3.09669 3.10664 -0.01655 3.09489 -0.03248 0.01305 -3.11433 -3.11475 0.02265 0.00900 -3.13678 -0.00219 -3.13217 3.12496 -0.00502 -0.00716 3.12960 3.13109 -0.01533 -2.09444 1.03517 2.16101 -0.99255 0.06895 -3.08462 3.14047 0.00264 0.00308 -3.13475 3.13944 -0.00594 -0.01370 3.12410 -3.13215 0.00125 0.02194 -3.12784 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 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0.00014 0.00014 0.00015 0.00014 0.00014 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00004 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00008 -0.00009 0.00091 0.00076 0.00093 0.00077 0.00087 0.00072 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00020 -0.00019 -0.00003 -0.00003 3.33850 3.31764 2.68905 2.71670 2.74681 2.61230 2.58760 2.48447 2.60277 2.90635 2.87267 2.06912 2.06317 2.06088 2.63888 2.64244 2.63073 2.62462 2.04618 2.58998 2.03586 2.03797 2.83872 2.06486 2.07289 2.62626 2.04285 2.62923 2.04435 2.03872 2.51457 2.05561 2.04895 2.05271 2.00235 2.20605 2.21200 1.85894 1.84019 1.85891 1.95853 1.91653 1.94456 1.87101 1.91174 1.97487 1.90872 1.89085 1.88953 1.90616 1.89219 2.14021 2.09394 2.04740 2.10252 2.04641 2.13412 2.12762 2.06349 2.09200 1.84472 2.12396 2.31451 1.95410 2.12031 2.20866 1.96021 1.82102 1.92773 1.93205 1.93155 1.88718 2.06697 2.10558 2.11063 2.07461 2.10865 2.09986 2.07744 2.09019 2.11554 1.92676 2.12234 2.23407 2.16390 2.01905 2.10017 2.12640 2.11854 2.03821 -2.88552 1.26545 -0.86514 1.19840 -2.99130 -0.96708 -1.74631 2.42914 0.36994 1.25949 -0.84824 -2.90744 3.03888 -0.09972 0.01069 -3.12791 -3.03883 0.08822 -0.01114 3.11592 0.00662 -3.11953 0.00051 -3.13660 -1.20632 0.91226 2.96926 0.93469 3.05327 -1.17291 3.02609 -1.13851 0.91849 -2.69776 0.50687 1.50270 -1.57586 -0.56444 2.64020 0.02648 -3.09673 3.10661 -0.01659 3.09492 -0.03245 0.01307 -3.11429 -3.11475 0.02265 0.00901 -3.13677 -0.00219 -3.13218 3.12494 -0.00505 -0.00712 3.12963 3.13101 -0.01543 -2.09353 1.03593 2.16194 -0.99178 0.06982 -3.08390 3.14048 0.00265 0.00309 -3.13474 3.13943 -0.00596 -0.01371 3.12409 -3.13235 0.00106 0.02191 -3.12787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002062 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.805695e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1679.1401072831 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 -0.0399095859 0.000000 5.406342 0.000000 4.455973 6.742646 0.000000 4.616782 6.518115 2.943969 0.000000 6.609602 7.001339 4.223450 2.224872 0.000000 3.121446 6.074349 1.423013 2.497208 4.332174 0.000000 3.652702 6.750051 2.373632 1.453528 3.622770 1.537965 0.000000 2.751885 4.555390 2.443620 2.939632 4.453755 1.520121 2.526529 0.000000 1.766654 4.006196 3.717416 3.884430 5.509340 2.559270 3.352370 1.396445 0.000000 4.031210 4.014206 2.830484 3.191879 3.971852 2.527843 3.356371 1.398324 2.386829 0.000000 4.828159 5.976161 4.128380 1.382375 2.256367 3.474659 2.531419 3.376550 3.990743 3.435300 0.000000 5.817099 7.082557 3.073707 1.369308 1.314720 3.245094 2.523669 3.720064 4.886460 3.545487 2.204940 0.000000 4.866121 6.935815 1.437612 4.346768 5.471703 2.408918 3.696362 3.055388 4.149525 3.340138 5.447378 4.410087 0.000000 2.703940 2.716903 4.858035 4.812396 6.089231 3.846226 4.571097 2.442198 1.392137 2.782165 4.591822 5.723134 5.174015 0.000000 4.539435 2.728160 4.202815 4.257163 4.713467 3.819501 4.567783 2.436623 2.773699 1.388889 4.103191 4.605834 4.537332 2.423050 0.000000 3.999120 1.755600 5.031903 4.950095 5.727932 4.318843 5.053651 2.799805 2.389912 2.393901 4.626156 5.586803 5.314953 1.389763 1.391342 0.000000 6.084921 6.310539 4.739285 2.194195 1.377327 4.429051 3.608660 4.264413 5.026895 3.891214 1.370579 2.142298 6.018339 5.446134 4.394929 5.150370 0.000000 4.891340 7.887397 2.441961 5.226740 6.659926 3.011701 4.225200 3.899473 4.693916 4.554695 6.390731 5.478424 1.502162 5.836046 5.720395 6.260510 7.144526 0.000000 4.668409 7.832735 3.499721 6.111194 7.687445 3.680741 5.002597 4.269710 4.705654 5.048058 7.148707 6.542131 2.502357 5.739461 6.025915 6.312327 8.014399 1.330656 0.000000 2.679629 6.549635 2.068795 3.402659 5.373040 1.094933 2.135444 2.150081 2.713444 3.377229 4.345586 4.239401 2.599854 4.086219 4.556362 4.821048 5.417353 2.618761 3.025502 0.000000 4.394133 7.810354 2.534650 2.087380 4.003732 2.147052 1.091790 3.454089 4.318025 4.255416 3.313724 2.777162 3.818476 5.597185 5.542499 6.096304 4.237140 4.125940 5.032628 2.473299 0.000000 3.093258 6.704405 3.314542 2.073551 4.283088 2.158383 1.090585 2.818790 3.183336 3.846753 2.647590 3.365719 4.509066 4.369539 4.875235 5.076462 3.940651 4.855990 5.419832 2.403774 1.770140 0.000000 4.885513 4.872398 2.471997 3.034405 3.398362 2.694741 3.405736 2.135451 3.365211 1.082794 3.498053 2.965153 3.049604 3.864825 2.144526 3.378320 3.679278 4.448262 5.179857 3.673421 4.126929 4.145654 0.000000 4.308762 5.692179 4.676062 2.153264 3.316381 3.729165 2.824127 3.452944 3.677305 3.745560 1.077332 3.230246 5.927664 4.180370 4.234314 4.424210 2.244640 6.737959 7.332617 4.423099 3.700039 2.512215 4.089739 0.000000 6.216359 7.736934 2.711583 2.140242 2.140116 3.309574 2.814251 4.066838 5.353294 3.929388 3.232171 1.078446 3.947859 6.299399 5.118852 6.181701 3.195602 4.971037 6.154983 4.221524 2.736774 3.818439 3.177832 4.208230 0.000000 5.933568 7.540116 2.009636 4.802648 5.537999 3.286776 4.377613 3.910998 5.104431 3.889229 5.937615 4.549575 1.092685 6.041046 5.036904 5.992854 6.296499 2.147243 3.231995 3.612981 4.379119 5.307927 3.323219 6.561699 3.902835 0.000000 4.607244 6.059495 2.090918 4.665797 5.727942 2.656413 4.112792 2.718751 3.666374 2.836157 5.561234 4.819185 1.096936 4.483385 3.821060 4.528098 6.124616 2.150144 2.635352 2.876598 4.484123 4.807636 2.756263 5.949261 4.542520 1.772844 0.000000 2.825627 2.862619 5.814742 5.686575 7.035966 4.712400 5.363704 3.418304 2.154199 3.863181 5.369613 6.688789 6.082937 1.081031 3.404753 2.155117 6.280840 6.586967 6.324503 4.784997 6.370892 4.988829 4.945807 4.790874 7.296884 6.997588 5.381619 0.000000 5.620903 2.870183 4.834791 4.840270 4.811062 4.680901 5.363322 3.416384 3.855444 2.153771 4.612878 4.929898 5.114325 3.401064 1.081824 2.150731 4.590176 6.416301 6.792087 5.494293 6.291414 5.763122 2.482200 4.870648 5.422151 5.419545 4.394366 4.296388 0.000000 6.798852 6.364634 5.757673 3.249388 2.148997 5.416623 4.630728 5.072310 5.690873 4.571200 2.205269 3.167832 6.987041 5.890435 4.792540 5.463304 1.078841 8.156292 8.988018 6.396549 5.287615 4.850030 4.422346 2.764809 4.184367 7.244176 7.007381 6.649109 4.831861 0.000000 5.510195 8.831401 2.783270 5.397460 6.819773 3.457806 4.360237 4.619730 5.472007 5.308210 6.670313 5.568640 2.203652 6.702425 6.564454 7.159372 7.406966 1.087789 2.101374 3.048214 3.983281 5.023401 5.085400 7.073543 4.929475 2.545387 3.097870 7.454749 7.245483 8.458866 0.000000 5.153604 8.734894 4.398805 6.906592 8.584714 4.502470 5.687880 5.189954 5.494434 6.071521 7.968313 7.390483 3.494920 6.547144 7.044165 7.238518 8.900009 2.113826 1.084259 3.690091 5.596131 6.006064 6.227361 8.097659 6.972160 4.144179 3.717384 7.024949 7.842785 9.892638 2.451996 0.000000 4.372033 7.035278 3.793398 6.281839 7.808452 3.812825 5.266856 3.997702 4.250983 4.690469 7.168299 6.766967 2.754485 5.091858 5.468514 5.629754 8.025359 2.110947 1.086252 3.248054 5.509398 5.617064 4.974448 7.281701 6.503450 3.542169 2.428588 5.623482 6.230167 8.931598 3.076342 1.848486 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231817 0.2650042 0.1918582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.29D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28251541095 -1647.28251541106 -0.000000000111 -1647.28251541 2 1.642013881449e+03 -7.235936735317e+03 2.267540140759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774282398 LenY= 3773993492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 82.72% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.29D+02 6.59D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 5.63D+01 1.24D+00. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 5.05D-01 6.26D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 3.17D-03 5.30D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 8.36D-06 3.97D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 1.54D-08 1.41D-05. 43 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 2.37D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 2.77D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 635 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.800 6.566 198.175 -3.927 -23.925 175.378 339.813 2.699 286.133 -2.019 -61.797 296.296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56783.600S Fri Nov 19 13:34:02 2021 -5.18577394e-01 -1.56368080e+00 4.30909273e-01 2.27800006e+02 6.56617613e+00 1.98175362e+02 -3.92692683e+00 -2.39249670e+01 1.75378298e+02 -3.0390 -0.0019 -0.0017 -0.0010 0.8025 1.6854 20.9931 28.4141 35.4219 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 20.9886 28.4139 35.4204 48.5201 65.2213 79.1383 89.2193 113.6812 162.0777 170.9949 172.4661 186.1983 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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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF5/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 CONF5 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 1679.1401072831 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 -0.0399095859 0.000000 5.406342 0.000000 4.455973 6.742646 0.000000 4.616782 6.518115 2.943969 0.000000 6.609602 7.001339 4.223450 2.224872 0.000000 3.121446 6.074349 1.423013 2.497208 4.332174 0.000000 3.652702 6.750051 2.373632 1.453528 3.622770 1.537965 0.000000 2.751885 4.555390 2.443620 2.939632 4.453755 1.520121 2.526529 0.000000 1.766654 4.006196 3.717416 3.884430 5.509340 2.559270 3.352370 1.396445 0.000000 4.031210 4.014206 2.830484 3.191879 3.971852 2.527843 3.356371 1.398324 2.386829 0.000000 4.828159 5.976161 4.128380 1.382375 2.256367 3.474659 2.531419 3.376550 3.990743 3.435300 0.000000 5.817099 7.082557 3.073707 1.369308 1.314720 3.245094 2.523669 3.720064 4.886460 3.545487 2.204940 0.000000 4.866121 6.935815 1.437612 4.346768 5.471703 2.408918 3.696362 3.055388 4.149525 3.340138 5.447378 4.410087 0.000000 2.703940 2.716903 4.858035 4.812396 6.089231 3.846226 4.571097 2.442198 1.392137 2.782165 4.591822 5.723134 5.174015 0.000000 4.539435 2.728160 4.202815 4.257163 4.713467 3.819501 4.567783 2.436623 2.773699 1.388889 4.103191 4.605834 4.537332 2.423050 0.000000 3.999120 1.755600 5.031903 4.950095 5.727932 4.318843 5.053651 2.799805 2.389912 2.393901 4.626156 5.586803 5.314953 1.389763 1.391342 0.000000 6.084921 6.310539 4.739285 2.194195 1.377327 4.429051 3.608660 4.264413 5.026895 3.891214 1.370579 2.142298 6.018339 5.446134 4.394929 5.150370 0.000000 4.891340 7.887397 2.441961 5.226740 6.659926 3.011701 4.225200 3.899473 4.693916 4.554695 6.390731 5.478424 1.502162 5.836046 5.720395 6.260510 7.144526 0.000000 4.668409 7.832735 3.499721 6.111194 7.687445 3.680741 5.002597 4.269710 4.705654 5.048058 7.148707 6.542131 2.502357 5.739461 6.025915 6.312327 8.014399 1.330656 0.000000 2.679629 6.549635 2.068795 3.402659 5.373040 1.094933 2.135444 2.150081 2.713444 3.377229 4.345586 4.239401 2.599854 4.086219 4.556362 4.821048 5.417353 2.618761 3.025502 0.000000 4.394133 7.810354 2.534650 2.087380 4.003732 2.147052 1.091790 3.454089 4.318025 4.255416 3.313724 2.777162 3.818476 5.597185 5.542499 6.096304 4.237140 4.125940 5.032628 2.473299 0.000000 3.093258 6.704405 3.314542 2.073551 4.283088 2.158383 1.090585 2.818790 3.183336 3.846753 2.647590 3.365719 4.509066 4.369539 4.875235 5.076462 3.940651 4.855990 5.419832 2.403774 1.770140 0.000000 4.885513 4.872398 2.471997 3.034405 3.398362 2.694741 3.405736 2.135451 3.365211 1.082794 3.498053 2.965153 3.049604 3.864825 2.144526 3.378320 3.679278 4.448262 5.179857 3.673421 4.126929 4.145654 0.000000 4.308762 5.692179 4.676062 2.153264 3.316381 3.729165 2.824127 3.452944 3.677305 3.745560 1.077332 3.230246 5.927664 4.180370 4.234314 4.424210 2.244640 6.737959 7.332617 4.423099 3.700039 2.512215 4.089739 0.000000 6.216359 7.736934 2.711583 2.140242 2.140116 3.309574 2.814251 4.066838 5.353294 3.929388 3.232171 1.078446 3.947859 6.299399 5.118852 6.181701 3.195602 4.971037 6.154983 4.221524 2.736774 3.818439 3.177832 4.208230 0.000000 5.933568 7.540116 2.009636 4.802648 5.537999 3.286776 4.377613 3.910998 5.104431 3.889229 5.937615 4.549575 1.092685 6.041046 5.036904 5.992854 6.296499 2.147243 3.231995 3.612981 4.379119 5.307927 3.323219 6.561699 3.902835 0.000000 4.607244 6.059495 2.090918 4.665797 5.727942 2.656413 4.112792 2.718751 3.666374 2.836157 5.561234 4.819185 1.096936 4.483385 3.821060 4.528098 6.124616 2.150144 2.635352 2.876598 4.484123 4.807636 2.756263 5.949261 4.542520 1.772844 0.000000 2.825627 2.862619 5.814742 5.686575 7.035966 4.712400 5.363704 3.418304 2.154199 3.863181 5.369613 6.688789 6.082937 1.081031 3.404753 2.155117 6.280840 6.586967 6.324503 4.784997 6.370892 4.988829 4.945807 4.790874 7.296884 6.997588 5.381619 0.000000 5.620903 2.870183 4.834791 4.840270 4.811062 4.680901 5.363322 3.416384 3.855444 2.153771 4.612878 4.929898 5.114325 3.401064 1.081824 2.150731 4.590176 6.416301 6.792087 5.494293 6.291414 5.763122 2.482200 4.870648 5.422151 5.419545 4.394366 4.296388 0.000000 6.798852 6.364634 5.757673 3.249388 2.148997 5.416623 4.630728 5.072310 5.690873 4.571200 2.205269 3.167832 6.987041 5.890435 4.792540 5.463304 1.078841 8.156292 8.988018 6.396549 5.287615 4.850030 4.422346 2.764809 4.184367 7.244176 7.007381 6.649109 4.831861 0.000000 5.510195 8.831401 2.783270 5.397460 6.819773 3.457806 4.360237 4.619730 5.472007 5.308210 6.670313 5.568640 2.203652 6.702425 6.564454 7.159372 7.406966 1.087789 2.101374 3.048214 3.983281 5.023401 5.085400 7.073543 4.929475 2.545387 3.097870 7.454749 7.245483 8.458866 0.000000 5.153604 8.734894 4.398805 6.906592 8.584714 4.502470 5.687880 5.189954 5.494434 6.071521 7.968313 7.390483 3.494920 6.547144 7.044165 7.238518 8.900009 2.113826 1.084259 3.690091 5.596131 6.006064 6.227361 8.097659 6.972160 4.144179 3.717384 7.024949 7.842785 9.892638 2.451996 0.000000 4.372033 7.035278 3.793398 6.281839 7.808452 3.812825 5.266856 3.997702 4.250983 4.690469 7.168299 6.766967 2.754485 5.091858 5.468514 5.629754 8.025359 2.110947 1.086252 3.248054 5.509398 5.617064 4.974448 7.281701 6.503450 3.542169 2.428588 5.623482 6.230167 8.931598 3.076342 1.848486 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231817 0.2650042 0.1918582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.29D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28251541099 -1647.28251541 1 1.642013881408e+03 -7.235936734037e+03 2.267540139521e+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. PT472.900S Fri Nov 19 13:34:32 2021 GINC-BELVIS28 PAULAPLA 19-Nov-2021 0 Wavefunction imazalil CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2825154 RMSD=3.474e-09 Dipole=0.3692328,1.3393569,-0.9846283 Quadrupole=-4.0429409,5.1882729,-1.145332,-4.995695,7.4108705,4.5774753 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5499159239 0.5485149645 -2.8721081125 0 3.8369779576 -2.3861866716 0.2601883311 0 -1.344011455 1.8756032373 0.9367729399 0 -2.4787045656 -0.7768951352 0.3505344626 0 -2.8472225095 -1.8391409161 2.2704002655 0 -1.0533943075 1.1778091383 -0.2688768769 0 -2.2892480735 0.3188788725 -0.5854840113 0 0.1997605845 0.3253732095 -0.1517274915 0 0.9768942476 -0.0267445427 -1.2572300334 0 0.5728722912 -0.2014444464 1.0886600603 0 -2.1312072452 -2.0992355338 0.146520214 0 -2.8947633684 -0.6801722877 1.6515130057 0 -0.4599981891 2.97206078 1.2249197121 0 2.0935800713 -0.8509369314 -1.1487600587 0 1.6785709755 -1.0296712891 1.2317849321 0 2.4326964347 -1.3439685217 0.1055765559 0 -2.3712092113 -2.7336387845 1.3374944836 0 -0.6329810637 4.1123124642 0.2624269884 0 0.3360596074 4.5767829639 -0.5223494362 0 -0.9355073682 1.8910517918 -1.0912307787 0 -3.1687852552 0.9655137906 -0.5686801127 0 -2.1884181399 -0.099415619 -1.5876014421 0 -0.0343764027 0.0410730662 1.9517228677 0 -1.7549717034 -2.4458143038 -0.801621741 0 -3.2020546132 0.2623838615 2.076019224 0 -0.7298741734 3.2780126285 2.2385870135 0 0.5824205829 2.6307821118 1.2376125879 0 2.6790716143 -1.1031128299 -2.0218202321 0 1.9462587896 -1.4345432617 2.1986172841 0 -2.2332757723 -3.7771970226 1.5738388374 0 -1.6274683959 4.5515573009 0.2257775117 0 0.1747474814 5.4085078862 -1.1989805627 0 1.3317542641 4.1427837255 -0.5089245933 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF5/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 CONF5 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 1679.1401072831 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 -0.0399095859 0.000000 5.406342 0.000000 4.455973 6.742646 0.000000 4.616782 6.518115 2.943969 0.000000 6.609602 7.001339 4.223450 2.224872 0.000000 3.121446 6.074349 1.423013 2.497208 4.332174 0.000000 3.652702 6.750051 2.373632 1.453528 3.622770 1.537965 0.000000 2.751885 4.555390 2.443620 2.939632 4.453755 1.520121 2.526529 0.000000 1.766654 4.006196 3.717416 3.884430 5.509340 2.559270 3.352370 1.396445 0.000000 4.031210 4.014206 2.830484 3.191879 3.971852 2.527843 3.356371 1.398324 2.386829 0.000000 4.828159 5.976161 4.128380 1.382375 2.256367 3.474659 2.531419 3.376550 3.990743 3.435300 0.000000 5.817099 7.082557 3.073707 1.369308 1.314720 3.245094 2.523669 3.720064 4.886460 3.545487 2.204940 0.000000 4.866121 6.935815 1.437612 4.346768 5.471703 2.408918 3.696362 3.055388 4.149525 3.340138 5.447378 4.410087 0.000000 2.703940 2.716903 4.858035 4.812396 6.089231 3.846226 4.571097 2.442198 1.392137 2.782165 4.591822 5.723134 5.174015 0.000000 4.539435 2.728160 4.202815 4.257163 4.713467 3.819501 4.567783 2.436623 2.773699 1.388889 4.103191 4.605834 4.537332 2.423050 0.000000 3.999120 1.755600 5.031903 4.950095 5.727932 4.318843 5.053651 2.799805 2.389912 2.393901 4.626156 5.586803 5.314953 1.389763 1.391342 0.000000 6.084921 6.310539 4.739285 2.194195 1.377327 4.429051 3.608660 4.264413 5.026895 3.891214 1.370579 2.142298 6.018339 5.446134 4.394929 5.150370 0.000000 4.891340 7.887397 2.441961 5.226740 6.659926 3.011701 4.225200 3.899473 4.693916 4.554695 6.390731 5.478424 1.502162 5.836046 5.720395 6.260510 7.144526 0.000000 4.668409 7.832735 3.499721 6.111194 7.687445 3.680741 5.002597 4.269710 4.705654 5.048058 7.148707 6.542131 2.502357 5.739461 6.025915 6.312327 8.014399 1.330656 0.000000 2.679629 6.549635 2.068795 3.402659 5.373040 1.094933 2.135444 2.150081 2.713444 3.377229 4.345586 4.239401 2.599854 4.086219 4.556362 4.821048 5.417353 2.618761 3.025502 0.000000 4.394133 7.810354 2.534650 2.087380 4.003732 2.147052 1.091790 3.454089 4.318025 4.255416 3.313724 2.777162 3.818476 5.597185 5.542499 6.096304 4.237140 4.125940 5.032628 2.473299 0.000000 3.093258 6.704405 3.314542 2.073551 4.283088 2.158383 1.090585 2.818790 3.183336 3.846753 2.647590 3.365719 4.509066 4.369539 4.875235 5.076462 3.940651 4.855990 5.419832 2.403774 1.770140 0.000000 4.885513 4.872398 2.471997 3.034405 3.398362 2.694741 3.405736 2.135451 3.365211 1.082794 3.498053 2.965153 3.049604 3.864825 2.144526 3.378320 3.679278 4.448262 5.179857 3.673421 4.126929 4.145654 0.000000 4.308762 5.692179 4.676062 2.153264 3.316381 3.729165 2.824127 3.452944 3.677305 3.745560 1.077332 3.230246 5.927664 4.180370 4.234314 4.424210 2.244640 6.737959 7.332617 4.423099 3.700039 2.512215 4.089739 0.000000 6.216359 7.736934 2.711583 2.140242 2.140116 3.309574 2.814251 4.066838 5.353294 3.929388 3.232171 1.078446 3.947859 6.299399 5.118852 6.181701 3.195602 4.971037 6.154983 4.221524 2.736774 3.818439 3.177832 4.208230 0.000000 5.933568 7.540116 2.009636 4.802648 5.537999 3.286776 4.377613 3.910998 5.104431 3.889229 5.937615 4.549575 1.092685 6.041046 5.036904 5.992854 6.296499 2.147243 3.231995 3.612981 4.379119 5.307927 3.323219 6.561699 3.902835 0.000000 4.607244 6.059495 2.090918 4.665797 5.727942 2.656413 4.112792 2.718751 3.666374 2.836157 5.561234 4.819185 1.096936 4.483385 3.821060 4.528098 6.124616 2.150144 2.635352 2.876598 4.484123 4.807636 2.756263 5.949261 4.542520 1.772844 0.000000 2.825627 2.862619 5.814742 5.686575 7.035966 4.712400 5.363704 3.418304 2.154199 3.863181 5.369613 6.688789 6.082937 1.081031 3.404753 2.155117 6.280840 6.586967 6.324503 4.784997 6.370892 4.988829 4.945807 4.790874 7.296884 6.997588 5.381619 0.000000 5.620903 2.870183 4.834791 4.840270 4.811062 4.680901 5.363322 3.416384 3.855444 2.153771 4.612878 4.929898 5.114325 3.401064 1.081824 2.150731 4.590176 6.416301 6.792087 5.494293 6.291414 5.763122 2.482200 4.870648 5.422151 5.419545 4.394366 4.296388 0.000000 6.798852 6.364634 5.757673 3.249388 2.148997 5.416623 4.630728 5.072310 5.690873 4.571200 2.205269 3.167832 6.987041 5.890435 4.792540 5.463304 1.078841 8.156292 8.988018 6.396549 5.287615 4.850030 4.422346 2.764809 4.184367 7.244176 7.007381 6.649109 4.831861 0.000000 5.510195 8.831401 2.783270 5.397460 6.819773 3.457806 4.360237 4.619730 5.472007 5.308210 6.670313 5.568640 2.203652 6.702425 6.564454 7.159372 7.406966 1.087789 2.101374 3.048214 3.983281 5.023401 5.085400 7.073543 4.929475 2.545387 3.097870 7.454749 7.245483 8.458866 0.000000 5.153604 8.734894 4.398805 6.906592 8.584714 4.502470 5.687880 5.189954 5.494434 6.071521 7.968313 7.390483 3.494920 6.547144 7.044165 7.238518 8.900009 2.113826 1.084259 3.690091 5.596131 6.006064 6.227361 8.097659 6.972160 4.144179 3.717384 7.024949 7.842785 9.892638 2.451996 0.000000 4.372033 7.035278 3.793398 6.281839 7.808452 3.812825 5.266856 3.997702 4.250983 4.690469 7.168299 6.766967 2.754485 5.091858 5.468514 5.629754 8.025359 2.110947 1.086252 3.248054 5.509398 5.617064 4.974448 7.281701 6.503450 3.542169 2.428588 5.623482 6.230167 8.931598 3.076342 1.848486 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231817 0.2650042 0.1918582 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.20D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 6.29D-07 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28251541099 -1647.28251541095 0.000000000046 -1647.28251541 2 1.642013881398e+03 -7.235936734076e+03 2.267540139569e+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 4.3854 282.72 0.0022 0.000 77 78 0.70600 -1647.12135650 2 Singlet-A 4.4394 279.28 0.0008 0.000 77 79 0.70535 3 Singlet-A 4.9952 248.21 0.0050 0.000 73 78 -0.23399 73 79 -0.27940 74 79 0.16329 76 78 0.47414 76 79 -0.31669 4 Singlet-A 5.0815 243.99 0.0050 0.000 77 80 0.70337 5 Singlet-A 5.2870 234.51 0.0021 0.000 77 81 0.70078 6 Singlet-A 5.4804 226.23 0.0225 0.000 73 78 0.13456 75 78 0.24341 76 78 0.13633 76 79 0.14763 77 82 0.57572 77 84 -0.11980 7 Singlet-A 5.4876 225.93 0.0388 0.000 73 78 0.22541 74 79 0.13396 75 78 0.30264 75 79 0.13092 76 78 0.26523 76 79 0.35306 77 82 -0.32919 8 Singlet-A 5.4960 225.59 0.0254 0.000 74 79 -0.13122 75 78 0.57436 75 79 -0.13820 76 78 -0.15332 76 79 -0.29213 9 Singlet-A 5.5597 223.00 0.0172 0.000 73 78 -0.13752 74 78 -0.11658 75 79 0.65393 76 78 -0.14450 10 Singlet-A 5.6069 221.13 0.0027 0.000 73 78 0.15752 74 78 0.63615 74 79 -0.13258 75 79 0.12619 76 79 -0.12765 PT28564.300S Fri Nov 19 14:04:19 2021 GINC-BELVIS28 PAULAPLA 19-Nov-2021 0 Electronic spectrum imazalil CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.2825154 RMSD=6.500e-10 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5499159239 0.5485149645 -2.8721081125 0 3.8369779576 -2.3861866716 0.2601883311 0 -1.344011455 1.8756032373 0.9367729399 0 -2.4787045656 -0.7768951352 0.3505344626 0 -2.8472225095 -1.8391409161 2.2704002655 0 -1.0533943075 1.1778091383 -0.2688768769 0 -2.2892480735 0.3188788725 -0.5854840113 0 0.1997605845 0.3253732095 -0.1517274915 0 0.9768942476 -0.0267445427 -1.2572300334 0 0.5728722912 -0.2014444464 1.0886600603 0 -2.1312072452 -2.0992355338 0.146520214 0 -2.8947633684 -0.6801722877 1.6515130057 0 -0.4599981891 2.97206078 1.2249197121 0 2.0935800713 -0.8509369314 -1.1487600587 0 1.6785709755 -1.0296712891 1.2317849321 0 2.4326964347 -1.3439685217 0.1055765559 0 -2.3712092113 -2.7336387845 1.3374944836 0 -0.6329810637 4.1123124642 0.2624269884 0 0.3360596074 4.5767829639 -0.5223494362 0 -0.9355073682 1.8910517918 -1.0912307787 0 -3.1687852552 0.9655137906 -0.5686801127 0 -2.1884181399 -0.099415619 -1.5876014421 0 -0.0343764027 0.0410730662 1.9517228677 0 -1.7549717034 -2.4458143038 -0.801621741 0 -3.2020546132 0.2623838615 2.076019224 0 -0.7298741734 3.2780126285 2.2385870135 0 0.5824205829 2.6307821118 1.2376125879 0 2.6790716143 -1.1031128299 -2.0218202321 0 1.9462587896 -1.4345432617 2.1986172841 0 -2.2332757723 -3.7771970226 1.5738388374 0 -1.6274683959 4.5515573009 0.2257775117 0 0.1747474814 5.4085078862 -1.1989805627 0 1.3317542641 4.1427837255 -0.5089245933 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:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/gas/CONF5/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 CONF5 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 1679.1401072831 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 -0.0399095859 0.000000 5.406342 0.000000 4.455973 6.742646 0.000000 4.616782 6.518115 2.943969 0.000000 6.609602 7.001339 4.223450 2.224872 0.000000 3.121446 6.074349 1.423013 2.497208 4.332174 0.000000 3.652702 6.750051 2.373632 1.453528 3.622770 1.537965 0.000000 2.751885 4.555390 2.443620 2.939632 4.453755 1.520121 2.526529 0.000000 1.766654 4.006196 3.717416 3.884430 5.509340 2.559270 3.352370 1.396445 0.000000 4.031210 4.014206 2.830484 3.191879 3.971852 2.527843 3.356371 1.398324 2.386829 0.000000 4.828159 5.976161 4.128380 1.382375 2.256367 3.474659 2.531419 3.376550 3.990743 3.435300 0.000000 5.817099 7.082557 3.073707 1.369308 1.314720 3.245094 2.523669 3.720064 4.886460 3.545487 2.204940 0.000000 4.866121 6.935815 1.437612 4.346768 5.471703 2.408918 3.696362 3.055388 4.149525 3.340138 5.447378 4.410087 0.000000 2.703940 2.716903 4.858035 4.812396 6.089231 3.846226 4.571097 2.442198 1.392137 2.782165 4.591822 5.723134 5.174015 0.000000 4.539435 2.728160 4.202815 4.257163 4.713467 3.819501 4.567783 2.436623 2.773699 1.388889 4.103191 4.605834 4.537332 2.423050 0.000000 3.999120 1.755600 5.031903 4.950095 5.727932 4.318843 5.053651 2.799805 2.389912 2.393901 4.626156 5.586803 5.314953 1.389763 1.391342 0.000000 6.084921 6.310539 4.739285 2.194195 1.377327 4.429051 3.608660 4.264413 5.026895 3.891214 1.370579 2.142298 6.018339 5.446134 4.394929 5.150370 0.000000 4.891340 7.887397 2.441961 5.226740 6.659926 3.011701 4.225200 3.899473 4.693916 4.554695 6.390731 5.478424 1.502162 5.836046 5.720395 6.260510 7.144526 0.000000 4.668409 7.832735 3.499721 6.111194 7.687445 3.680741 5.002597 4.269710 4.705654 5.048058 7.148707 6.542131 2.502357 5.739461 6.025915 6.312327 8.014399 1.330656 0.000000 2.679629 6.549635 2.068795 3.402659 5.373040 1.094933 2.135444 2.150081 2.713444 3.377229 4.345586 4.239401 2.599854 4.086219 4.556362 4.821048 5.417353 2.618761 3.025502 0.000000 4.394133 7.810354 2.534650 2.087380 4.003732 2.147052 1.091790 3.454089 4.318025 4.255416 3.313724 2.777162 3.818476 5.597185 5.542499 6.096304 4.237140 4.125940 5.032628 2.473299 0.000000 3.093258 6.704405 3.314542 2.073551 4.283088 2.158383 1.090585 2.818790 3.183336 3.846753 2.647590 3.365719 4.509066 4.369539 4.875235 5.076462 3.940651 4.855990 5.419832 2.403774 1.770140 0.000000 4.885513 4.872398 2.471997 3.034405 3.398362 2.694741 3.405736 2.135451 3.365211 1.082794 3.498053 2.965153 3.049604 3.864825 2.144526 3.378320 3.679278 4.448262 5.179857 3.673421 4.126929 4.145654 0.000000 4.308762 5.692179 4.676062 2.153264 3.316381 3.729165 2.824127 3.452944 3.677305 3.745560 1.077332 3.230246 5.927664 4.180370 4.234314 4.424210 2.244640 6.737959 7.332617 4.423099 3.700039 2.512215 4.089739 0.000000 6.216359 7.736934 2.711583 2.140242 2.140116 3.309574 2.814251 4.066838 5.353294 3.929388 3.232171 1.078446 3.947859 6.299399 5.118852 6.181701 3.195602 4.971037 6.154983 4.221524 2.736774 3.818439 3.177832 4.208230 0.000000 5.933568 7.540116 2.009636 4.802648 5.537999 3.286776 4.377613 3.910998 5.104431 3.889229 5.937615 4.549575 1.092685 6.041046 5.036904 5.992854 6.296499 2.147243 3.231995 3.612981 4.379119 5.307927 3.323219 6.561699 3.902835 0.000000 4.607244 6.059495 2.090918 4.665797 5.727942 2.656413 4.112792 2.718751 3.666374 2.836157 5.561234 4.819185 1.096936 4.483385 3.821060 4.528098 6.124616 2.150144 2.635352 2.876598 4.484123 4.807636 2.756263 5.949261 4.542520 1.772844 0.000000 2.825627 2.862619 5.814742 5.686575 7.035966 4.712400 5.363704 3.418304 2.154199 3.863181 5.369613 6.688789 6.082937 1.081031 3.404753 2.155117 6.280840 6.586967 6.324503 4.784997 6.370892 4.988829 4.945807 4.790874 7.296884 6.997588 5.381619 0.000000 5.620903 2.870183 4.834791 4.840270 4.811062 4.680901 5.363322 3.416384 3.855444 2.153771 4.612878 4.929898 5.114325 3.401064 1.081824 2.150731 4.590176 6.416301 6.792087 5.494293 6.291414 5.763122 2.482200 4.870648 5.422151 5.419545 4.394366 4.296388 0.000000 6.798852 6.364634 5.757673 3.249388 2.148997 5.416623 4.630728 5.072310 5.690873 4.571200 2.205269 3.167832 6.987041 5.890435 4.792540 5.463304 1.078841 8.156292 8.988018 6.396549 5.287615 4.850030 4.422346 2.764809 4.184367 7.244176 7.007381 6.649109 4.831861 0.000000 5.510195 8.831401 2.783270 5.397460 6.819773 3.457806 4.360237 4.619730 5.472007 5.308210 6.670313 5.568640 2.203652 6.702425 6.564454 7.159372 7.406966 1.087789 2.101374 3.048214 3.983281 5.023401 5.085400 7.073543 4.929475 2.545387 3.097870 7.454749 7.245483 8.458866 0.000000 5.153604 8.734894 4.398805 6.906592 8.584714 4.502470 5.687880 5.189954 5.494434 6.071521 7.968313 7.390483 3.494920 6.547144 7.044165 7.238518 8.900009 2.113826 1.084259 3.690091 5.596131 6.006064 6.227361 8.097659 6.972160 4.144179 3.717384 7.024949 7.842785 9.892638 2.451996 0.000000 4.372033 7.035278 3.793398 6.281839 7.808452 3.812825 5.266856 3.997702 4.250983 4.690469 7.168299 6.766967 2.754485 5.091858 5.468514 5.629754 8.025359 2.110947 1.086252 3.248054 5.509398 5.617064 4.974448 7.281701 6.503450 3.542169 2.428588 5.623482 6.230167 8.931598 3.076342 1.848486 0.000000 C14H14Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231817 0.2650042 0.1918582 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= 1.01D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 6.69D-07 NBFU= 880 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 987 987 987 987 987 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.28654545420 -1647.34357988544 -0.057034431241 -1647.34337203148 0.000207853961 -1647.34396718254 -0.000595151059 -1647.34398916238 -0.000021979836 -1647.34399497953 -0.000005817158 -1647.34399606783 -0.000001088298 -1647.34399609579 -0.000000027957 -1647.34399610819 -0.000000012402 -1647.34399610910 -0.000000000909 -1647.34399610892 0.000000000177 -1647.34399610897 -0.000000000053 -1647.34399611 12 1.641753491921e+03 -7.236060785519e+03 2.267863099793e+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. PT24813.200S Fri Nov 19 14:30:11 2021 GINC-BELVIS28 PAULAPLA 19-Nov-2021 0 Single Point imazalil CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3439961 RMSD=6.578e-09 Dipole=0.3427798,1.3183446,-0.9513634 Quadrupole=-3.8467214,4.9880681,-1.1413468,-4.8559976,7.1785229,4.5361564 PG=C01 [X(C14H14Cl2N2O1)] 0 0.5499159239 0.5485149645 -2.8721081125 0 3.8369779576 -2.3861866716 0.2601883311 0 -1.344011455 1.8756032373 0.9367729399 0 -2.4787045656 -0.7768951352 0.3505344626 0 -2.8472225095 -1.8391409161 2.2704002655 0 -1.0533943075 1.1778091383 -0.2688768769 0 -2.2892480735 0.3188788725 -0.5854840113 0 0.1997605845 0.3253732095 -0.1517274915 0 0.9768942476 -0.0267445427 -1.2572300334 0 0.5728722912 -0.2014444464 1.0886600603 0 -2.1312072452 -2.0992355338 0.146520214 0 -2.8947633684 -0.6801722877 1.6515130057 0 -0.4599981891 2.97206078 1.2249197121 0 2.0935800713 -0.8509369314 -1.1487600587 0 1.6785709755 -1.0296712891 1.2317849321 0 2.4326964347 -1.3439685217 0.1055765559 0 -2.3712092113 -2.7336387845 1.3374944836 0 -0.6329810637 4.1123124642 0.2624269884 0 0.3360596074 4.5767829639 -0.5223494362 0 -0.9355073682 1.8910517918 -1.0912307787 0 -3.1687852552 0.9655137906 -0.5686801127 0 -2.1884181399 -0.099415619 -1.5876014421 0 -0.0343764027 0.0410730662 1.9517228677 0 -1.7549717034 -2.4458143038 -0.801621741 0 -3.2020546132 0.2623838615 2.076019224 0 -0.7298741734 3.2780126285 2.2385870135 0 0.5824205829 2.6307821118 1.2376125879 0 2.6790716143 -1.1031128299 -2.0218202321 0 1.9462587896 -1.4345432617 2.1986172841 0 -2.2332757723 -3.7771970226 1.5738388374 0 -1.6274683959 4.5515573009 0.2257775117 0 0.1747474814 5.4085078862 -1.1989805627 0 1.3317542641 4.1427837255 -0.5089245933