Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF16 gas EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523549/Gau-68568.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523549/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF16/opt-b3ly #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 hexaconazole CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 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 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 -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 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7398 1.724 1.4052 0.9696 1.3375 1.4451 1.337 1.3134 1.3105 1.3444 1.5408 1.5465 1.53 1.5238 1.0909 1.0936 1.0871 1.0916 1.527 1.0932 1.0933 1.3965 1.3951 1.5232 1.0929 1.0944 1.3876 1.3832 1.0785 1.0915 1.0905 1.0901 1.3816 1.0805 1.3823 1.0808 1.0792 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.9463 120.9763 109.2483 129.7088 103.0281 102.7583 109.1122 108.6406 106.3874 111.9738 112.6935 107.8133 113.6056 111.1877 107.0904 109.4634 109.3659 105.7951 112.0924 106.8554 109.0957 111.8452 108.7898 108.0504 113.1506 109.5766 109.4967 108.6951 109.4212 106.2661 125.2774 118.7698 115.9529 114.2042 108.3781 109.5134 108.9082 109.6758 105.8141 122.9242 114.6901 122.3856 122.8418 118.6083 118.5491 111.0866 112.3502 111.1614 107.4914 107.5124 106.9952 119.4483 119.9949 120.5566 119.2302 120.2158 120.554 110.4321 123.0813 126.4854 119.5219 120.3374 120.1407 114.53 121.8651 123.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -73.758 48.574 164.4053 -177.4862 -0.1798 55.7077 178.5679 -64.8485 -120.986 1.8741 118.4577 0.4962 -179.8761 177.494 -2.8783 -0.1897 -179.8909 -0.5679 179.8201 0.4769 -179.8278 -67.0305 168.9558 53.8306 172.665 48.6514 -66.4738 50.9097 -73.1039 171.7709 -68.7969 171.2121 51.9366 51.7819 -68.2091 172.5154 176.297 56.306 -62.9695 178.0446 -1.8988 58.5133 -121.4301 -65.5683 114.4884 174.3657 -64.1645 52.0209 -60.6905 60.7793 176.9647 54.7914 176.2612 -67.5534 -65.17 173.2478 58.2616 172.8653 51.2831 -63.7031 57.2169 -64.3653 -179.3515 -0.1084 -179.9426 179.8364 0.0022 179.7409 0.0761 -0.2076 -179.8725 -54.9101 65.5435 -174.586 66.3796 -173.1669 -53.2963 -178.254 -57.8004 62.0701 -179.6662 0.2146 0.1806 -179.9386 0.2258 -179.7105 179.8908 -0.0455 179.8728 -0.1645 -0.0073 179.9554 179.9311 -0.0313 -0.1328 179.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1853.4614623820 37 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= 558 RedAO= T EigKep= 2.35D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.15D-07 NBFU= 555 Berny optimization. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00249 0.00295 0.00432 0.00457 0.00816 0.00976 0.01534 0.01594 0.02001 0.02171 0.02234 0.02263 0.02291 0.02317 0.02326 0.02339 0.02597 0.02627 0.03344 0.03456 0.03573 0.03768 0.04613 0.04852 0.04869 0.04951 0.05195 0.05434 0.05485 0.05582 0.05969 0.07000 0.08168 0.08342 0.08462 0.08646 0.08788 0.09638 0.12238 0.12386 0.12422 0.12982 0.15411 0.15872 0.15994 0.16000 0.16004 0.16019 0.16030 0.16081 0.16922 0.18471 0.19292 0.21247 0.21909 0.22129 0.22336 0.22769 0.23805 0.24456 0.24845 0.25008 0.25762 0.26947 0.27855 0.28767 0.28850 0.29957 0.30063 0.32038 0.32498 0.32973 0.34320 0.34363 0.34464 0.34486 0.34506 0.34611 0.34667 0.34720 0.34809 0.35040 0.35351 0.35550 0.35906 0.35971 0.36139 0.36407 0.36895 0.40592 0.41138 0.44624 0.45016 0.46321 0.47968 0.48607 0.49467 0.50591 0.53389 0.53983 0.57558 0.59989 0.63039 0.67153 -1.07035847e-09 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 R35 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35024 3.31703 2.70012 1.83666 2.56977 2.75322 2.54807 2.50438 2.49961 2.56565 2.92500 2.93672 2.90500 2.89300 2.06254 2.06495 2.05471 2.06235 2.90231 2.06897 2.06952 2.65194 2.64879 2.89736 2.07014 2.07345 2.63283 2.62605 2.04114 2.06890 2.06609 2.06626 2.62254 2.04261 2.62365 2.04484 2.03943 2.03925 1.87911 2.10846 1.90489 2.26576 1.79425 1.79526 1.89301 1.88598 1.86140 1.95180 1.97860 1.88889 1.98162 1.93003 1.85269 1.91586 1.91750 1.86143 1.95237 1.86713 1.89977 1.94721 1.88998 1.90663 1.97928 1.90464 1.90068 1.90091 1.91473 1.85981 2.18560 2.07120 2.02638 1.99386 1.89157 1.90761 1.90090 1.91318 1.85122 2.14635 2.00008 2.13675 2.14287 2.05354 2.08676 1.93436 1.95592 1.93837 1.87835 1.88115 1.87243 2.07874 2.09816 2.10628 2.07616 2.10570 2.10133 1.92903 2.14361 2.21054 2.08123 2.09650 2.10546 2.00126 2.12518 2.15674 -1.31149 0.80755 2.83491 -3.06217 -0.00831 1.01747 -3.12849 -1.07029 -2.01614 0.12109 2.17929 0.01272 -3.13356 3.05617 -0.09011 0.00150 -3.13603 -0.01096 3.13553 0.00583 -3.13990 -1.18922 2.93155 0.91911 3.01591 0.85350 -1.15894 0.87460 -1.28781 2.98293 -1.20996 2.98238 0.88354 0.87225 -1.21860 2.96575 3.06385 0.97300 -1.12584 3.10004 -0.03687 1.01800 -2.11890 -1.15773 1.98855 3.03161 -1.12928 0.89446 -1.08148 1.04082 3.06456 0.96016 3.08246 -1.17699 -1.16315 2.99749 0.98735 2.99565 0.87310 -1.13703 0.96620 -1.15635 3.11670 0.00223 -3.13548 3.13925 0.00154 3.13341 -0.00151 -0.00392 -3.13884 -0.97499 1.12373 -3.06553 1.14242 -3.04205 -0.94812 -3.12247 -1.02375 1.07018 -3.13641 0.00370 0.00160 -3.14147 0.00309 -3.13745 3.13789 -0.00265 3.13932 -0.00254 -0.00079 3.14053 -3.14158 0.00029 -0.00104 3.14083 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 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0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00007 0.00008 0.00008 0.00001 0.00001 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 3.35026 3.31705 2.70013 1.83666 2.56978 2.75322 2.54807 2.50438 2.49962 2.56565 2.92499 2.93673 2.90499 2.89300 2.06254 2.06495 2.05471 2.06235 2.90231 2.06897 2.06952 2.65194 2.64880 2.89736 2.07014 2.07345 2.63284 2.62605 2.04114 2.06890 2.06610 2.06626 2.62255 2.04261 2.62365 2.04484 2.03943 2.03925 1.87910 2.10846 1.90489 2.26577 1.79426 1.79526 1.89300 1.88598 1.86139 1.95180 1.97860 1.88889 1.98163 1.93004 1.85269 1.91585 1.91749 1.86142 1.95239 1.86713 1.89977 1.94721 1.88997 1.90661 1.97928 1.90465 1.90068 1.90091 1.91473 1.85981 2.18561 2.07120 2.02637 1.99386 1.89157 1.90761 1.90091 1.91318 1.85122 2.14635 2.00008 2.13676 2.14287 2.05354 2.08675 1.93437 1.95592 1.93837 1.87835 1.88115 1.87243 2.07873 2.09816 2.10629 2.07616 2.10569 2.10133 1.92903 2.14361 2.21053 2.08123 2.09649 2.10546 2.00126 2.12518 2.15674 -1.31150 0.80754 2.83490 -3.06213 -0.00827 1.01756 -3.12838 -1.07020 -2.01605 0.12119 2.17937 0.01267 -3.13357 3.05612 -0.09012 0.00149 -3.13604 -0.01093 3.13553 0.00582 -3.13992 -1.18919 2.93158 0.91914 3.01593 0.85352 -1.15892 0.87461 -1.28780 2.98295 -1.20997 2.98235 0.88354 0.87224 -1.21863 2.96575 3.06385 0.97298 -1.12582 3.10003 -0.03688 1.01801 -2.11890 -1.15774 1.98853 3.03171 -1.12918 0.89456 -1.08137 1.04093 3.06467 0.96025 3.08255 -1.17690 -1.16303 2.99759 0.98746 2.99576 0.87320 -1.13693 0.96632 -1.15624 3.11681 0.00222 -3.13549 3.13924 0.00153 3.13342 -0.00150 -0.00391 -3.13884 -0.97492 1.12380 -3.06545 1.14249 -3.04197 -0.94804 -3.12240 -1.02368 1.07025 -3.13641 0.00371 0.00160 -3.14147 0.00309 -3.13745 3.13789 -0.00265 3.13932 -0.00254 -0.00079 3.14054 -3.14158 0.00028 -0.00104 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000786 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.008301e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7729 1.7553 1.4288 0.9719 1.3599 1.4569 1.3484 1.3253 1.3227 1.3577 1.5478 1.554 1.5373 1.5309 1.0914 1.0927 1.0873 1.0913 1.5358 1.0949 1.0951 1.4033 1.4017 1.5332 1.0955 1.0972 1.3932 1.3896 1.0801 1.0948 1.0933 1.0934 1.3878 1.0809 1.3884 1.0821 1.0792 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.6649 120.806 109.1424 129.8184 102.803 102.8608 108.4613 108.0585 106.6506 111.8299 113.3653 108.2252 113.5386 110.5828 106.1511 109.7706 109.8645 106.6518 111.8623 106.9789 108.8487 111.5667 108.2878 109.2419 113.4043 109.1279 108.9011 108.914 109.7059 106.5595 125.2258 118.6709 116.1028 114.2396 108.3788 109.2982 108.9137 109.6171 106.0673 122.977 114.5959 122.4268 122.7775 117.6591 119.5623 110.8309 112.0657 111.0604 107.6218 107.782 107.2823 119.1031 120.2157 120.6812 118.9554 120.6476 120.3971 110.5252 122.8196 126.6546 119.2455 120.1205 120.634 114.6639 121.7636 123.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -75.1428 46.2691 162.4283 -175.4494 -0.4763 58.2966 -179.249 -61.3228 -115.5164 6.9379 124.8641 0.7287 -179.5395 175.1055 -5.1626 0.0861 -179.6813 -0.6282 179.6527 0.3343 -179.903 -68.1374 167.9656 52.6612 172.799 48.902 -66.4024 50.1109 -73.7861 170.9095 -69.3254 170.8778 50.6233 49.9762 -69.8207 169.9248 175.5457 55.7489 -64.5057 177.619 -2.1124 58.3274 -121.404 -66.3333 113.9353 173.6985 -64.7029 51.2486 -61.964 59.6346 175.5861 55.0131 176.6117 -67.4368 -66.6435 171.7433 56.5709 171.6384 50.0251 -65.1473 55.3592 -66.254 178.5736 0.128 -179.6495 179.8656 0.0881 179.5312 -0.0868 -0.2245 -179.8424 -55.8626 64.3849 -175.6417 65.4557 -174.2967 -54.3233 -178.9043 -58.6568 61.3166 -179.7032 0.2121 0.0915 -179.9932 0.1768 -179.7627 179.7878 -0.1517 179.8698 -0.1457 -0.0451 179.9394 -179.9992 0.0165 -0.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449615515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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0.000000 6.579858 9.264301 4.432002 5.587902 5.273264 6.068977 4.646056 3.524515 5.780678 2.813925 5.554926 2.177894 6.353532 6.028905 1.094813 7.402384 7.118605 6.039275 7.732320 5.574869 4.193285 3.111816 6.351185 6.535105 3.770464 2.584595 2.535278 3.078685 4.408417 5.766832 0.000000 5.848696 9.513265 4.453727 4.597919 4.485255 4.704648 4.281581 2.924637 5.048390 2.896371 5.422740 2.192170 6.054787 6.255725 1.093330 7.274855 7.441957 4.715939 7.882477 4.524431 3.257313 2.258347 5.459975 5.964128 3.903502 3.206027 3.078297 2.520367 4.259968 6.152947 1.765990 0.000000 6.774123 10.046367 5.752165 6.295052 6.210888 6.423179 5.595710 4.171227 6.576830 3.519754 6.461801 2.179720 6.958707 7.173438 1.093416 8.006569 8.192964 6.410420 8.561807 6.270706 4.425830 3.810597 6.913918 7.493604 4.314780 3.780336 2.466923 2.522263 5.723733 7.114611 1.767864 1.761029 0.000000 2.759679 2.860933 5.803193 6.540648 7.546792 8.437150 4.760654 5.233953 5.191501 5.318278 3.423876 6.397074 2.150632 3.849256 7.767404 1.080904 3.393781 7.183370 2.150620 8.566254 4.953872 6.296208 4.674916 5.398011 4.418008 5.821967 6.606948 6.235478 6.609350 4.929367 8.129549 7.897703 8.550706 0.000000 5.623459 2.876842 4.584065 6.880621 7.199999 9.031449 4.681760 5.717796 5.575503 5.486936 3.426396 6.908185 3.855057 2.152923 7.900978 3.392901 1.082085 8.079818 2.149149 8.498594 6.256362 6.527502 5.888499 5.264838 4.918006 5.132400 6.972626 7.420239 5.496877 2.474162 7.668750 8.173495 8.862001 4.289253 0.000000 4.284999 9.085512 4.883866 2.135478 3.234798 2.149136 3.971934 3.880295 2.875542 5.362201 5.015843 5.898348 5.180921 6.262747 6.034514 6.474513 7.378771 1.079219 7.457915 3.153239 3.385309 3.661064 2.537968 3.628913 5.802184 5.985006 6.955113 5.566571 4.552714 6.503986 6.598814 5.177023 6.761910 6.856931 8.328617 0.000000 7.365066 11.007939 4.678881 3.138489 2.103926 2.151324 4.986051 4.964939 4.479203 6.096760 6.488985 6.513969 7.442125 7.183855 5.782354 8.782459 8.559520 3.138089 9.267123 1.079126 5.362141 4.021246 5.193178 4.798074 7.016614 6.069098 7.512794 6.779857 3.743841 6.765817 5.755744 4.834933 6.506332 9.546545 9.184530 4.166485 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4515230 0.1569522 0.1448197 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= 570 568 568 570 570 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1837.5875340367 37 37 37 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 -0.0447605992 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1839.0797033072 37 37 37 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 -0.0447954035 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1843.0139762461 37 37 37 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 -0.0451025756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.0954123754 37 37 37 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 -0.0449392124 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1839.6963937423 37 37 37 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 -0.0449519650 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.5758335720 37 37 37 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 -0.0449680310 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.7101803442 37 37 37 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 -0.0449735919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1840.9754543986 37 37 37 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 -0.0449982849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1301780895 37 37 37 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 -0.0450223734 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1315750350 37 37 37 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 -0.0450246386 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1480792954 37 37 37 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 -0.0450263581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1468691167 37 37 37 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 -0.0450256141 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1460757739 37 37 37 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 -0.0450251414 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1506087985 37 37 37 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 -0.0450255632 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= 558 RedAO= T EigKep= 1.00D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.96D-07 NBFU= 556 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= 570 568 568 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32114600749 -1703.51055751207 -0.189411504576 -1703.85639906217 -0.345841550107 -1703.87924739105 -0.022848328876 -1703.89656050182 -0.017313110772 -1703.89735407583 -0.000793574012 -1703.89745596147 -0.000101885640 -1703.89746608545 -0.000010123979 -1703.89746690476 -0.000000819311 -1703.89746704293 -0.000000138170 -1703.89746704851 -0.000000005577 -1703.89746705020 -0.000000001691 -1703.89746705035 -0.000000000146 -1703.89746705032 0.000000000029 -1703.89746705034 -0.000000000025 -1703.89746705034 0.000000000003 -1703.89746705 16 1.698964551113e+03 -7.716707696564e+03 2.460429177570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 2.08848027e-01 -4.86640072e-02 1.73887452e-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 34 35 36 37 17 17 8 7 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 1 1 1 0.002426241 -0.005767508 -0.013609874 -0.004807790 0.013811283 -0.000924930 0.001933099 -0.002124522 0.012801573 -0.004985993 0.009746990 -0.005125128 0.001601641 0.004472777 0.018570909 0.003992882 -0.013541044 -0.006568603 -0.001481459 0.003592650 -0.009254615 0.002918971 -0.004039421 -0.002260467 -0.005965387 0.003488924 -0.003003066 0.000093185 0.002962515 0.000921273 -0.000208180 -0.000447079 0.001148564 0.001744031 0.002114713 -0.001504330 -0.001144415 0.002708467 0.004353792 0.000141163 -0.000624525 0.005210388 0.002142310 -0.003073924 0.000758300 -0.000692216 0.002370892 -0.004592212 -0.000607001 0.001658240 0.005127193 -0.003946096 0.003392948 -0.016413620 0.002146087 -0.006111703 0.000294919 0.005780782 -0.013172769 0.009929781 -0.000951761 0.000403778 -0.000203190 -0.001624953 -0.000053621 0.001184313 0.000891159 0.000291185 -0.000245405 0.000595299 0.000216367 0.001710578 -0.000988453 0.000887360 -0.000489652 -0.000766164 -0.000470162 0.001375617 0.001126069 0.001483345 0.000421135 -0.000326341 -0.000276687 -0.001969733 -0.000256434 -0.002086431 0.000687541 0.000717546 -0.001940176 0.000136436 -0.000169653 0.000268897 0.002324633 -0.001162219 -0.001454274 -0.000560757 0.002194187 -0.000187477 -0.000819410 -0.000093510 0.000276241 -0.000419665 -0.000390088 0.000968666 0.000616724 -0.000092973 0.000574169 -0.000069553 0.000216434 -0.000319087 0.000460540 0.018570909 0.004644497 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90067625588 -1703.90067646009 -0.000000204213 -1703.90067646124 -0.000000001146 -1703.90067646196 -0.000000000724 -1703.90067646217 -0.000000000210 -1703.90067646208 0.000000000093 -1703.90067646207 0.000000000004 -1703.90067646203 0.000000000048 -1703.90067646 8 1.698387657455e+03 -7.691624026028e+03 2.448230108876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT140118.800S Tue Jul 13 05:47:05 2021 1.96198681e-01 -7.61065141e-02 1.62747942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9006765 2.547E-9 2.351E-6 3.6385913,-8.5434621,4.9048709,2.0034218,1.1844527,-0.955827 C01 [X(C14H17Cl2N3O1)] -0.1252471 0.1615219 -0.1702846 0.000001150 -0.000000914 -0.000002662 0.000000454 0.000001268 0.000001022 0.000000133 0.000003327 0.000006376 0.000001110 0.000006859 -0.000008560 -0.000003735 -0.000004785 0.000004164 0.000004739 -0.000003830 -0.000002026 0.000000168 0.000001369 -0.000007298 -0.000003443 0.000001872 0.000003776 0.000005958 -0.000003666 0.000002464 0.000001415 -0.000001573 -0.000002065 0.000001817 -0.000002470 -0.000002560 -0.000000887 -0.000001341 0.000001714 -0.000000269 -0.000000498 0.000003960 0.000000467 0.000000053 0.000002949 -0.000001298 0.000000937 -0.000001549 -0.000000080 0.000002973 0.000000105 0.000001242 -0.000000666 0.000001131 -0.000008476 0.000003261 0.000001685 -0.000000150 0.000001729 -0.000000754 -0.000000037 -0.000000075 0.000001971 0.000000612 -0.000000504 -0.000001186 0.000000239 -0.000000701 -0.000000913 -0.000002790 0.000000369 -0.000000061 -0.000001342 0.000001041 -0.000000374 0.000000074 0.000000449 0.000000153 0.000000517 0.000000092 0.000000376 0.000000705 0.000000062 -0.000000491 -0.000000121 -0.000000117 -0.000000653 0.000000213 -0.000000020 -0.000001117 0.000000395 0.000000343 0.000000693 0.000000033 -0.000001025 0.000000041 -0.000000258 -0.000001492 -0.000000424 0.000000497 -0.000001148 -0.000000523 0.000000587 -0.000000233 0.000000664 0.000001002 0.000000210 0.000000991 -0.000000201 -0.000000732 -0.000000385 -0.000000440 -0.000000425 -0.000000635 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF16 gas EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 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/hexaconazole/gas/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7729 1.7553 1.4288 0.9719 1.3599 1.4569 1.3484 1.3253 1.3227 1.3577 1.5478 1.554 1.5373 1.5309 1.0914 1.0927 1.0873 1.0913 1.5358 1.0949 1.0951 1.4033 1.4017 1.5332 1.0955 1.0972 1.3932 1.3896 1.0801 1.0948 1.0933 1.0934 1.3878 1.0809 1.3884 1.0821 1.0792 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.6649 120.806 109.1424 129.8184 102.803 102.8608 108.4613 108.0585 106.6506 111.8299 113.3653 108.2252 113.5386 110.5828 106.1511 109.7706 109.8645 106.6518 111.8623 106.9789 108.8487 111.5667 108.2878 109.2419 113.4043 109.1279 108.9011 108.914 109.7059 106.5595 125.2258 118.6709 116.1028 114.2396 108.3788 109.2982 108.9137 109.6171 106.0673 122.977 114.5959 122.4268 122.7775 117.6591 119.5623 110.8309 112.0657 111.0604 107.6218 107.782 107.2823 119.1031 120.2157 120.6812 118.9554 120.6476 120.3971 110.5252 122.8196 126.6546 119.2455 120.1205 120.634 114.6639 121.7636 123.572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -75.1428 46.2691 162.4283 -175.4494 -0.4763 58.2966 -179.249 -61.3228 -115.5164 6.9379 124.8641 0.7287 -179.5395 175.1055 -5.1626 0.0861 -179.6813 -0.6282 179.6527 0.3343 -179.903 -68.1374 167.9656 52.6612 172.799 48.902 -66.4024 50.1109 -73.7861 170.9095 -69.3254 170.8778 50.6233 49.9762 -69.8207 169.9248 175.5457 55.7489 -64.5057 177.619 -2.1124 58.3274 -121.404 -66.3333 113.9353 173.6985 -64.7029 51.2486 -61.964 59.6346 175.5861 55.0131 176.6117 -67.4368 -66.6435 171.7433 56.5709 171.6384 50.0251 -65.1473 55.3592 -66.254 178.5736 0.128 -179.6495 179.8656 0.0881 179.5312 -0.0868 -0.2245 -179.8424 -55.8626 64.3849 -175.6417 65.4557 -174.2967 -54.3233 -178.9043 -58.6568 61.3166 -179.7032 0.2121 0.0915 -179.9932 0.1768 -179.7627 179.7878 -0.1517 179.8698 -0.1457 -0.0451 179.9394 -179.9992 0.0165 -0.0595 179.9561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00212 0.00293 0.00323 0.00352 0.00547 0.00877 0.00920 0.01335 0.01722 0.01737 0.01812 0.02113 0.02336 0.02410 0.02521 0.02673 0.03009 0.03388 0.03689 0.03746 0.03855 0.03866 0.03930 0.04010 0.04179 0.04340 0.04577 0.04631 0.05040 0.05675 0.05841 0.07142 0.07234 0.07260 0.07556 0.07979 0.08104 0.08263 0.10204 0.10879 0.11065 0.11340 0.11624 0.11758 0.12063 0.12260 0.12652 0.13173 0.14032 0.15010 0.15887 0.16060 0.17787 0.18267 0.18357 0.19208 0.19454 0.19925 0.20946 0.21209 0.22163 0.22327 0.22996 0.24110 0.24149 0.25467 0.26030 0.26244 0.26701 0.27930 0.29756 0.30199 0.31099 0.32075 0.32102 0.32549 0.32937 0.33068 0.33156 0.33398 0.33884 0.34024 0.34071 0.34229 0.35084 0.35676 0.36146 0.36483 0.36783 0.36860 0.37080 0.37616 0.39727 0.40332 0.41926 0.43881 0.45790 0.46445 0.47980 0.49203 0.50477 0.51628 0.59879 0.62483 Angle between quadratic step and forces= 74.51 degrees. 1 2 0.00008523 0.00000001 0.00000000 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 R35 R36 R37 R38 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35024 3.31703 2.70012 1.83666 2.56977 2.75322 2.54807 2.50438 2.49961 2.56565 2.92500 2.93672 2.90500 2.89300 2.06254 2.06495 2.05471 2.06235 2.90231 2.06897 2.06952 2.65194 2.64879 2.89736 2.07014 2.07345 2.63283 2.62605 2.04114 2.06890 2.06609 2.06626 2.62254 2.04261 2.62365 2.04484 2.03943 2.03925 1.87911 2.10846 1.90489 2.26576 1.79425 1.79526 1.89301 1.88598 1.86140 1.95180 1.97860 1.88889 1.98162 1.93003 1.85269 1.91586 1.91750 1.86143 1.95237 1.86713 1.89977 1.94721 1.88998 1.90663 1.97928 1.90464 1.90068 1.90091 1.91473 1.85981 2.18560 2.07120 2.02638 1.99386 1.89157 1.90761 1.90090 1.91318 1.85122 2.14635 2.00008 2.13675 2.14287 2.05354 2.08676 1.93436 1.95592 1.93837 1.87835 1.88115 1.87243 2.07874 2.09816 2.10628 2.07616 2.10570 2.10133 1.92903 2.14361 2.21054 2.08123 2.09650 2.10546 2.00126 2.12518 2.15674 -1.31149 0.80755 2.83491 -3.06217 -0.00831 1.01747 -3.12849 -1.07029 -2.01614 0.12109 2.17929 0.01272 -3.13356 3.05617 -0.09011 0.00150 -3.13603 -0.01096 3.13553 0.00583 -3.13990 -1.18922 2.93155 0.91911 3.01591 0.85350 -1.15894 0.87460 -1.28781 2.98293 -1.20996 2.98238 0.88354 0.87225 -1.21860 2.96575 3.06385 0.97300 -1.12584 3.10004 -0.03687 1.01800 -2.11890 -1.15773 1.98855 3.03161 -1.12928 0.89446 -1.08148 1.04082 3.06456 0.96016 3.08246 -1.17699 -1.16315 2.99749 0.98735 2.99565 0.87310 -1.13703 0.96620 -1.15635 3.11670 0.00223 -3.13548 3.13925 0.00154 3.13341 -0.00151 -0.00392 -3.13884 -0.97499 1.12373 -3.06553 1.14242 -3.04205 -0.94812 -3.12247 -1.02375 1.07018 -3.13641 0.00370 0.00160 -3.14147 0.00309 -3.13745 3.13789 -0.00265 3.13932 -0.00254 -0.00079 3.14053 -3.14158 0.00029 -0.00104 3.14083 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 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 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00009 0.00012 0.00009 0.00008 0.00010 0.00007 -0.00005 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00006 0.00007 0.00006 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00009 0.00008 0.00009 0.00008 0.00008 0.00008 0.00009 0.00008 0.00009 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 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 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00009 0.00012 0.00009 0.00008 0.00010 0.00007 -0.00005 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00006 0.00007 0.00006 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00009 0.00008 0.00009 0.00008 0.00008 0.00008 0.00009 0.00008 0.00009 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.35026 3.31704 2.70014 1.83666 2.56979 2.75321 2.54806 2.50438 2.49962 2.56566 2.92498 2.93673 2.90499 2.89300 2.06255 2.06495 2.05472 2.06235 2.90231 2.06897 2.06952 2.65193 2.64880 2.89736 2.07014 2.07345 2.63284 2.62605 2.04114 2.06890 2.06610 2.06626 2.62254 2.04261 2.62366 2.04485 2.03943 2.03925 1.87909 2.10845 1.90489 2.26577 1.79425 1.79526 1.89300 1.88597 1.86139 1.95180 1.97861 1.88889 1.98164 1.93004 1.85269 1.91585 1.91749 1.86141 1.95238 1.86714 1.89977 1.94722 1.88997 1.90660 1.97928 1.90464 1.90068 1.90091 1.91473 1.85981 2.18561 2.07120 2.02637 1.99386 1.89157 1.90761 1.90091 1.91318 1.85122 2.14635 2.00008 2.13676 2.14287 2.05354 2.08675 1.93437 1.95592 1.93837 1.87835 1.88115 1.87242 2.07874 2.09815 2.10629 2.07617 2.10569 2.10132 1.92903 2.14362 2.21052 2.08123 2.09650 2.10546 2.00127 2.12518 2.15673 -1.31149 0.80755 2.83491 -3.06215 -0.00828 1.01756 -3.12837 -1.07020 -2.01606 0.12119 2.17936 0.01267 -3.13356 3.05613 -0.09010 0.00149 -3.13604 -0.01093 3.13552 0.00582 -3.13991 -1.18919 2.93158 0.91915 3.01595 0.85353 -1.15890 0.87462 -1.28780 2.98296 -1.20999 2.98232 0.88351 0.87221 -1.21867 2.96571 3.06383 0.97295 -1.12585 3.10004 -0.03687 1.01802 -2.11889 -1.15774 1.98854 3.03167 -1.12921 0.89452 -1.08140 1.04089 3.06463 0.96021 3.08251 -1.17695 -1.16306 2.99757 0.98744 2.99574 0.87318 -1.13695 0.96629 -1.15627 3.11679 0.00221 -3.13549 3.13923 0.00153 3.13342 -0.00150 -0.00391 -3.13884 -0.97493 1.12378 -3.06547 1.14248 -3.04199 -0.94806 -3.12242 -1.02370 1.07023 -3.13640 0.00372 0.00160 -3.14147 0.00309 -3.13745 3.13790 -0.00264 3.13933 -0.00253 -0.00078 3.14054 -3.14159 0.00027 -0.00105 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000550 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.087568e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7729 1.7553 1.4288 0.9719 1.3599 1.4569 1.3484 1.3253 1.3227 1.3577 1.5478 1.554 1.5373 1.5309 1.0914 1.0927 1.0873 1.0913 1.5358 1.0949 1.0951 1.4033 1.4017 1.5332 1.0955 1.0972 1.3932 1.3896 1.0801 1.0948 1.0933 1.0934 1.3878 1.0809 1.3884 1.0821 1.0792 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 107.6649 120.806 109.1424 129.8184 102.803 102.8608 108.4613 108.0585 106.6506 111.8299 113.3653 108.2252 113.5386 110.5828 106.1511 109.7706 109.8645 106.6518 111.8623 106.9789 108.8487 111.5667 108.2878 109.2419 113.4043 109.1279 108.9011 108.914 109.7059 106.5595 125.2258 118.6709 116.1028 114.2396 108.3788 109.2982 108.9137 109.6171 106.0673 122.977 114.5959 122.4268 122.7775 117.6591 119.5623 110.8309 112.0657 111.0604 107.6218 107.782 107.2823 119.1031 120.2157 120.6812 118.9554 120.6476 120.3971 110.5252 122.8196 126.6546 119.2455 120.1205 120.634 114.6639 121.7636 123.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -75.1428 46.2691 162.4283 -175.4494 -0.4763 58.2966 -179.249 -61.3228 -115.5164 6.9379 124.8641 0.7287 -179.5395 175.1055 -5.1626 0.0861 -179.6813 -0.6282 179.6527 0.3343 -179.903 -68.1374 167.9656 52.6612 172.799 48.902 -66.4024 50.1109 -73.7861 170.9095 -69.3254 170.8778 50.6233 49.9762 -69.8207 169.9248 175.5457 55.7489 -64.5057 177.619 -2.1124 58.3274 -121.404 -66.3333 113.9353 173.6985 -64.7029 51.2486 -61.964 59.6346 175.5861 55.0131 176.6117 -67.4368 -66.6435 171.7433 56.5709 171.6384 50.0251 -65.1473 55.3592 -66.254 178.5736 0.128 -179.6495 179.8656 0.0881 179.5312 -0.0868 -0.2245 -179.8424 -55.8626 64.3849 -175.6417 65.4557 -174.2967 -54.3233 -178.9043 -58.6568 61.3166 -179.7032 0.2121 0.0915 -179.9932 0.1768 -179.7627 179.7878 -0.1517 179.8698 -0.1457 -0.0451 179.9394 -179.9992 0.0165 -0.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1841.1506087985 37 37 37 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 -0.0450255632 0.000000 5.367439 0.000000 4.659616 6.609836 0.000000 4.398293 8.226378 2.970819 0.000000 5.569950 8.935966 2.845995 1.359865 0.000000 5.972368 10.340662 4.817435 2.195099 2.258603 0.000000 3.263237 6.111580 1.428840 2.494790 3.022912 4.483157 0.000000 3.310390 6.896015 2.416212 2.921357 3.414815 4.323114 1.547843 0.000000 3.374433 6.788519 2.415221 1.456940 2.449740 3.617298 1.554048 2.569008 0.000000 3.957103 6.660414 3.034966 4.407026 4.699521 5.712881 2.575304 1.530909 3.944658 0.000000 2.796578 4.576142 2.379811 3.813124 4.464100 5.890831 1.537261 2.578047 2.504507 3.014597 0.000000 4.851184 7.893138 4.377414 5.297519 5.524619 6.110189 3.948311 2.563273 5.132124 1.535836 4.499258 0.000000 1.772872 4.012513 3.730984 4.524062 5.444311 6.489253 2.611746 3.222981 3.187308 3.588858 1.403345 4.873855 0.000000 4.055954 4.016373 2.623296 4.793631 5.175388 6.917633 2.528929 3.650395 3.525840 3.727961 1.401682 5.248279 2.380131 0.000000 6.004173 9.207395 4.658911 5.353956 5.264945 5.722516 4.540120 3.172191 5.568008 2.577414 5.451865 1.533218 6.053636 6.150391 0.000000 2.672134 2.717949 4.815504 5.855840 6.749386 7.857091 3.890695 4.527299 4.464075 4.613619 2.450981 5.849635 1.393234 2.768381 7.146886 0.000000 4.541766 2.730304 4.005607 6.067963 6.529772 8.217196 3.833674 4.842813 4.714388 4.721585 2.450482 6.166285 2.772980 1.389645 7.226851 2.411875 0.000000 4.727362 9.174926 4.226606 1.348380 2.206787 1.322738 3.583896 3.573608 2.541019 5.073664 4.848194 5.666381 5.303289 5.974753 5.617925 6.650049 7.202455 0.000000 3.981532 1.755298 4.912139 6.507401 7.204328 8.619130 4.356399 5.189001 5.085876 5.088283 2.820874 6.421948 2.397481 2.393077 7.663102 1.387790 1.388378 7.481760 0.000000 6.339242 10.148024 4.074497 2.098635 1.325260 1.357686 4.144421 4.174160 3.495518 5.453233 5.630048 5.981531 6.492558 6.441744 5.473212 7.843271 7.798680 2.095807 8.407303 0.000000 2.634047 7.010930 3.357559 3.072138 3.888359 4.280336 2.185162 1.091450 2.735780 2.159939 2.947553 2.825167 3.126817 4.227972 3.583275 4.441732 5.283577 3.380533 5.358281 4.471882 0.000000 4.229501 7.916763 2.553932 2.598751 2.776289 3.586143 2.128578 1.092724 2.806042 2.162081 3.475219 2.773659 4.246920 4.436293 2.809257 5.576765 5.721746 3.133228 6.190710 3.330562 1.751808 0.000000 2.623211 6.629459 3.365169 2.056724 3.313599 3.913549 2.199894 2.912380 1.087306 4.276539 2.723849 5.370512 2.892164 3.931271 5.974592 4.136931 4.929218 2.640891 5.000624 4.141358 2.664195 3.324834 0.000000 4.038625 6.646632 2.570211 2.083532 2.748268 4.204696 2.161132 3.490177 1.091350 4.727391 2.748596 6.029270 3.530592 3.413076 6.450242 4.612323 4.521975 3.241447 5.016986 3.904672 3.775225 3.716387 1.776346 0.000000 3.471512 5.747758 3.507518 4.971845 5.446455 6.468179 2.849281 2.154259 4.225202 1.094850 2.704530 2.155831 2.961227 3.371155 3.499127 3.776272 4.107880 5.662294 4.270265 6.292917 2.480568 3.059504 4.379022 4.938566 0.000000 4.774390 6.725961 2.657496 4.681107 4.702593 6.056629 2.741480 2.151562 4.229068 1.095144 3.179849 2.166200 4.059652 3.506589 2.793371 4.986345 4.538665 5.531429 5.177518 5.551540 3.055303 2.531096 4.778781 4.832380 1.755421 0.000000 5.447619 7.866102 5.055204 6.311886 6.509644 7.198016 4.720795 3.484584 6.026717 2.149371 5.019113 1.095468 5.323566 5.578367 2.153988 6.097142 6.320890 6.741374 6.547964 7.019919 3.764281 3.798372 6.257081 6.862707 2.402136 2.518989 0.000000 4.457518 8.066289 4.971768 5.372380 5.810543 6.041720 4.257099 2.779580 5.230524 2.162528 4.763692 1.097224 4.863463 5.713731 2.164313 5.847287 6.577894 5.523501 6.625842 6.158021 2.598052 3.059925 5.257805 6.218848 2.514188 3.068008 1.751936 0.000000 5.183556 7.538864 0.971920 2.508796 2.019103 4.115924 1.956789 2.686516 2.452173 3.519947 3.211134 4.661812 4.490957 3.561296 4.652266 5.659085 4.941910 3.735933 5.832008 3.219060 3.588776 2.424008 3.501643 2.621839 4.182887 3.178988 5.446731 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8.192964 6.410420 8.561807 6.270706 4.425830 3.810597 6.913918 7.493604 4.314780 3.780336 2.466923 2.522263 5.723733 7.114611 1.767864 1.761029 0.000000 2.759679 2.860933 5.803193 6.540648 7.546792 8.437150 4.760654 5.233953 5.191501 5.318278 3.423876 6.397074 2.150632 3.849256 7.767404 1.080904 3.393781 7.183370 2.150620 8.566254 4.953872 6.296208 4.674916 5.398011 4.418008 5.821967 6.606948 6.235478 6.609350 4.929367 8.129549 7.897703 8.550706 0.000000 5.623459 2.876842 4.584065 6.880621 7.199999 9.031449 4.681760 5.717796 5.575503 5.486936 3.426396 6.908185 3.855057 2.152923 7.900978 3.392901 1.082085 8.079818 2.149149 8.498594 6.256362 6.527502 5.888499 5.264838 4.918006 5.132400 6.972626 7.420239 5.496877 2.474162 7.668750 8.173495 8.862001 4.289253 0.000000 4.284999 9.085512 4.883866 2.135478 3.234798 2.149136 3.971934 3.880295 2.875542 5.362201 5.015843 5.898348 5.180921 6.262747 6.034514 6.474513 7.378771 1.079219 7.457915 3.153239 3.385309 3.661064 2.537968 3.628913 5.802184 5.985006 6.955113 5.566571 4.552714 6.503986 6.598814 5.177023 6.761910 6.856931 8.328617 0.000000 7.365066 11.007939 4.678881 3.138489 2.103926 2.151324 4.986051 4.964939 4.479203 6.096760 6.488985 6.513969 7.442125 7.183855 5.782354 8.782459 8.559520 3.138089 9.267123 1.079126 5.362141 4.021246 5.193178 4.798074 7.016614 6.069098 7.512794 6.779857 3.743841 6.765817 5.755744 4.834933 6.506332 9.546545 9.184530 4.166485 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4515230 0.1569522 0.1448197 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= 558 RedAO= T EigKep= 1.00D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.96D-07 NBFU= 556 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= 570 568 568 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90067646212 -1703.90067646 1 1.698387657262e+03 -7.691624026729e+03 2.448230109770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.96% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 2.55D+02 7.37D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 5.80D+01 1.34D+00. 111 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 5.38D-01 6.82D-02. 111 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 3.12D-03 4.33D-03. 111 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 8.17D-06 2.98D-04. 103 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 1.48D-08 1.28D-05. 42 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 1.88D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 2.33D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 703 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.727 -2.053 158.436 -6.866 -3.422 195.779 380.104 -1.261 219.916 -11.284 -9.192 346.656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95171.900S Tue Jul 13 07:35:20 2021 1.96199279e-01 -7.61065435e-02 1.62747483e-01 2.82726888e+02 -2.05261194e+00 1.58436163e+02 -6.86588919e+00 -3.42246772e+00 1.95779152e+02 -0.0024 -0.0021 -0.0013 1.6349 2.5774 5.3404 28.4023 33.2982 42.9014 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 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4012 33.2959 42.9009 51.6297 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-0.000001493 -0.000000424 0.000000498 -0.000001149 -0.000000524 0.000000588 -0.000000235 0.000000665 0.000001005 0.000000203 0.000000981 -0.000000200 -0.000000734 -0.000000387 -0.000000437 -0.000000430 -0.000000633 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF16/opt-b #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 hexaconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 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 578 A 558 A 558 890 578 82 82 1841.1506087985 37 37 37 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 -0.0450255632 0.000000 5.367439 0.000000 4.659616 6.609836 0.000000 4.398293 8.226378 2.970819 0.000000 5.569950 8.935966 2.845995 1.359865 0.000000 5.972368 10.340662 4.817435 2.195099 2.258603 0.000000 3.263237 6.111580 1.428840 2.494790 3.022912 4.483157 0.000000 3.310390 6.896015 2.416212 2.921357 3.414815 4.323114 1.547843 0.000000 3.374433 6.788519 2.415221 1.456940 2.449740 3.617298 1.554048 2.569008 0.000000 3.957103 6.660414 3.034966 4.407026 4.699521 5.712881 2.575304 1.530909 3.944658 0.000000 2.796578 4.576142 2.379811 3.813124 4.464100 5.890831 1.537261 2.578047 2.504507 3.014597 0.000000 4.851184 7.893138 4.377414 5.297519 5.524619 6.110189 3.948311 2.563273 5.132124 1.535836 4.499258 0.000000 1.772872 4.012513 3.730984 4.524062 5.444311 6.489253 2.611746 3.222981 3.187308 3.588858 1.403345 4.873855 0.000000 4.055954 4.016373 2.623296 4.793631 5.175388 6.917633 2.528929 3.650395 3.525840 3.727961 1.401682 5.248279 2.380131 0.000000 6.004173 9.207395 4.658911 5.353956 5.264945 5.722516 4.540120 3.172191 5.568008 2.577414 5.451865 1.533218 6.053636 6.150391 0.000000 2.672134 2.717949 4.815504 5.855840 6.749386 7.857091 3.890695 4.527299 4.464075 4.613619 2.450981 5.849635 1.393234 2.768381 7.146886 0.000000 4.541766 2.730304 4.005607 6.067963 6.529772 8.217196 3.833674 4.842813 4.714388 4.721585 2.450482 6.166285 2.772980 1.389645 7.226851 2.411875 0.000000 4.727362 9.174926 4.226606 1.348380 2.206787 1.322738 3.583896 3.573608 2.541019 5.073664 4.848194 5.666381 5.303289 5.974753 5.617925 6.650049 7.202455 0.000000 3.981532 1.755298 4.912139 6.507401 7.204328 8.619130 4.356399 5.189001 5.085876 5.088283 2.820874 6.421948 2.397481 2.393077 7.663102 1.387790 1.388378 7.481760 0.000000 6.339242 10.148024 4.074497 2.098635 1.325260 1.357686 4.144421 4.174160 3.495518 5.453233 5.630048 5.981531 6.492558 6.441744 5.473212 7.843271 7.798680 2.095807 8.407303 0.000000 2.634047 7.010930 3.357559 3.072138 3.888359 4.280336 2.185162 1.091450 2.735780 2.159939 2.947553 2.825167 3.126817 4.227972 3.583275 4.441732 5.283577 3.380533 5.358281 4.471882 0.000000 4.229501 7.916763 2.553932 2.598751 2.776289 3.586143 2.128578 1.092724 2.806042 2.162081 3.475219 2.773659 4.246920 4.436293 2.809257 5.576765 5.721746 3.133228 6.190710 3.330562 1.751808 0.000000 2.623211 6.629459 3.365169 2.056724 3.313599 3.913549 2.199894 2.912380 1.087306 4.276539 2.723849 5.370512 2.892164 3.931271 5.974592 4.136931 4.929218 2.640891 5.000624 4.141358 2.664195 3.324834 0.000000 4.038625 6.646632 2.570211 2.083532 2.748268 4.204696 2.161132 3.490177 1.091350 4.727391 2.748596 6.029270 3.530592 3.413076 6.450242 4.612323 4.521975 3.241447 5.016986 3.904672 3.775225 3.716387 1.776346 0.000000 3.471512 5.747758 3.507518 4.971845 5.446455 6.468179 2.849281 2.154259 4.225202 1.094850 2.704530 2.155831 2.961227 3.371155 3.499127 3.776272 4.107880 5.662294 4.270265 6.292917 2.480568 3.059504 4.379022 4.938566 0.000000 4.774390 6.725961 2.657496 4.681107 4.702593 6.056629 2.741480 2.151562 4.229068 1.095144 3.179849 2.166200 4.059652 3.506589 2.793371 4.986345 4.538665 5.531429 5.177518 5.551540 3.055303 2.531096 4.778781 4.832380 1.755421 0.000000 5.447619 7.866102 5.055204 6.311886 6.509644 7.198016 4.720795 3.484584 6.026717 2.149371 5.019113 1.095468 5.323566 5.578367 2.153988 6.097142 6.320890 6.741374 6.547964 7.019919 3.764281 3.798372 6.257081 6.862707 2.402136 2.518989 0.000000 4.457518 8.066289 4.971768 5.372380 5.810543 6.041720 4.257099 2.779580 5.230524 2.162528 4.763692 1.097224 4.863463 5.713731 2.164313 5.847287 6.577894 5.523501 6.625842 6.158021 2.598052 3.059925 5.257805 6.218848 2.514188 3.068008 1.751936 0.000000 5.183556 7.538864 0.971920 2.508796 2.019103 4.115924 1.956789 2.686516 2.452173 3.519947 3.211134 4.661812 4.490957 3.561296 4.652266 5.659085 4.941910 3.735933 5.832008 3.219060 3.588776 2.424008 3.501643 2.621839 4.182887 3.178988 5.446731 5.232570 0.000000 4.921846 4.869862 2.159445 4.764949 4.857904 6.823833 2.669580 3.828314 3.695046 3.890898 2.130024 5.389881 3.356749 1.080126 6.063069 3.848500 2.139830 6.041844 3.372482 6.149371 4.612915 4.398778 4.353632 3.471269 3.789840 3.394040 5.732610 6.012629 3.045914 0.000000 6.579858 9.264301 4.432002 5.587902 5.273264 6.068977 4.646056 3.524515 5.780678 2.813925 5.554926 2.177894 6.353532 6.028905 1.094813 7.402384 7.118605 6.039275 7.732320 5.574869 4.193285 3.111816 6.351185 6.535105 3.770464 2.584595 2.535278 3.078685 4.408417 5.766832 0.000000 5.848696 9.513265 4.453727 4.597919 4.485255 4.704648 4.281581 2.924637 5.048390 2.896371 5.422740 2.192170 6.054787 6.255725 1.093330 7.274855 7.441957 4.715939 7.882477 4.524431 3.257313 2.258347 5.459975 5.964128 3.903502 3.206027 3.078297 2.520367 4.259968 6.152947 1.765990 0.000000 6.774123 10.046367 5.752165 6.295052 6.210888 6.423179 5.595710 4.171227 6.576830 3.519754 6.461801 2.179720 6.958707 7.173438 1.093416 8.006569 8.192964 6.410420 8.561807 6.270706 4.425830 3.810597 6.913918 7.493604 4.314780 3.780336 2.466923 2.522263 5.723733 7.114611 1.767864 1.761029 0.000000 2.759679 2.860933 5.803193 6.540648 7.546792 8.437150 4.760654 5.233953 5.191501 5.318278 3.423876 6.397074 2.150632 3.849256 7.767404 1.080904 3.393781 7.183370 2.150620 8.566254 4.953872 6.296208 4.674916 5.398011 4.418008 5.821967 6.606948 6.235478 6.609350 4.929367 8.129549 7.897703 8.550706 0.000000 5.623459 2.876842 4.584065 6.880621 7.199999 9.031449 4.681760 5.717796 5.575503 5.486936 3.426396 6.908185 3.855057 2.152923 7.900978 3.392901 1.082085 8.079818 2.149149 8.498594 6.256362 6.527502 5.888499 5.264838 4.918006 5.132400 6.972626 7.420239 5.496877 2.474162 7.668750 8.173495 8.862001 4.289253 0.000000 4.284999 9.085512 4.883866 2.135478 3.234798 2.149136 3.971934 3.880295 2.875542 5.362201 5.015843 5.898348 5.180921 6.262747 6.034514 6.474513 7.378771 1.079219 7.457915 3.153239 3.385309 3.661064 2.537968 3.628913 5.802184 5.985006 6.955113 5.566571 4.552714 6.503986 6.598814 5.177023 6.761910 6.856931 8.328617 0.000000 7.365066 11.007939 4.678881 3.138489 2.103926 2.151324 4.986051 4.964939 4.479203 6.096760 6.488985 6.513969 7.442125 7.183855 5.782354 8.782459 8.559520 3.138089 9.267123 1.079126 5.362141 4.021246 5.193178 4.798074 7.016614 6.069098 7.512794 6.779857 3.743841 6.765817 5.755744 4.834933 6.506332 9.546545 9.184530 4.166485 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4515230 0.1569522 0.1448197 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= 558 RedAO= T EigKep= 1.00D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.96D-07 NBFU= 556 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= 570 568 568 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90067646205 -1703.90067646217 -0.000000000118 -1703.90067646 2 1.698387657369e+03 -7.691624026596e+03 2.448230109530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1389.400S Tue Jul 13 07:36:58 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9006765 RMSD=3.988e-09 Dipole=-0.1252472,0.1615221,-0.1702845 Quadrupole=3.6385916,-8.5434631,4.9048714,2.0034219,1.1844525,-0.955827 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.3842775506 0.636233046 -2.387502126 0 -1.9424201331 5.1019198799 0.1500617664 0 0.1587284064 -0.8916814612 1.9808662956 0 -0.6134624189 -3.0158196338 0.0527778283 0 -0.2404849898 -3.6049478087 1.2202746536 0 0.0999037073 -5.0133908767 -0.5122704107 0 0.0367521322 -0.6646496847 0.5754618617 0 1.4144434567 -0.9173869557 -0.0832557126 0 -1.0523018298 -1.6268232419 0.0247822254 0 2.4743795371 0.1188771513 0.2993339433 0 -0.4653651052 0.7781776467 0.4042938753 0 3.8760819297 -0.2180412687 -0.2302968106 0 -0.674913791 1.4218456515 -0.8249982363 0 -0.7384156751 1.5357677961 1.5515568088 0 4.5011581044 -1.4704651232 0.3953796573 0 -1.1259018766 2.7371761713 -0.9122628708 0 -1.1864354423 2.850046699 1.4962091584 0 -0.3919771926 -3.8720384282 -0.9650449369 0 -1.3774076059 3.4433993075 0.2556222097 0 0.1778653153 -4.7990759747 0.8261249383 0 1.3178339093 -0.9629564001 -1.1694660511 0 1.7306669201 -1.9105381895 0.244920235 0 -1.3060938558 -1.3947491006 -1.0067053193 0 -1.9439741465 -1.526188643 0.6459404429 0 2.1747213489 1.0982490717 -0.0876185977 0 2.5038862163 0.2100108886 1.3902805416 0 4.5320179502 0.6386527145 -0.0408917472 0 3.8337922221 -0.3329052537 -1.320671953 0 0.1981206738 -1.8524803505 2.1220844306 0 -0.5832136865 1.0656413914 2.5115383803 0 4.5353344783 -1.3850201236 1.4863180967 0 3.9386121568 -2.3757578387 0.151746013 0 5.5245057887 -1.6183732892 0.0397949719 0 -1.2752513864 3.1980538965 -1.8785138575 0 -1.3830563081 3.4044982439 2.4044118742 0 -0.6041824261 -3.6249842417 -1.9939505953 0 0.54471002 -5.5325264465 1.5275438593 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF16/opt-b #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 hexaconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 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 578 A 558 A 558 890 578 82 82 1841.1506087985 37 37 37 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 -0.0450255632 0.000000 5.367439 0.000000 4.659616 6.609836 0.000000 4.398293 8.226378 2.970819 0.000000 5.569950 8.935966 2.845995 1.359865 0.000000 5.972368 10.340662 4.817435 2.195099 2.258603 0.000000 3.263237 6.111580 1.428840 2.494790 3.022912 4.483157 0.000000 3.310390 6.896015 2.416212 2.921357 3.414815 4.323114 1.547843 0.000000 3.374433 6.788519 2.415221 1.456940 2.449740 3.617298 1.554048 2.569008 0.000000 3.957103 6.660414 3.034966 4.407026 4.699521 5.712881 2.575304 1.530909 3.944658 0.000000 2.796578 4.576142 2.379811 3.813124 4.464100 5.890831 1.537261 2.578047 2.504507 3.014597 0.000000 4.851184 7.893138 4.377414 5.297519 5.524619 6.110189 3.948311 2.563273 5.132124 1.535836 4.499258 0.000000 1.772872 4.012513 3.730984 4.524062 5.444311 6.489253 2.611746 3.222981 3.187308 3.588858 1.403345 4.873855 0.000000 4.055954 4.016373 2.623296 4.793631 5.175388 6.917633 2.528929 3.650395 3.525840 3.727961 1.401682 5.248279 2.380131 0.000000 6.004173 9.207395 4.658911 5.353956 5.264945 5.722516 4.540120 3.172191 5.568008 2.577414 5.451865 1.533218 6.053636 6.150391 0.000000 2.672134 2.717949 4.815504 5.855840 6.749386 7.857091 3.890695 4.527299 4.464075 4.613619 2.450981 5.849635 1.393234 2.768381 7.146886 0.000000 4.541766 2.730304 4.005607 6.067963 6.529772 8.217196 3.833674 4.842813 4.714388 4.721585 2.450482 6.166285 2.772980 1.389645 7.226851 2.411875 0.000000 4.727362 9.174926 4.226606 1.348380 2.206787 1.322738 3.583896 3.573608 2.541019 5.073664 4.848194 5.666381 5.303289 5.974753 5.617925 6.650049 7.202455 0.000000 3.981532 1.755298 4.912139 6.507401 7.204328 8.619130 4.356399 5.189001 5.085876 5.088283 2.820874 6.421948 2.397481 2.393077 7.663102 1.387790 1.388378 7.481760 0.000000 6.339242 10.148024 4.074497 2.098635 1.325260 1.357686 4.144421 4.174160 3.495518 5.453233 5.630048 5.981531 6.492558 6.441744 5.473212 7.843271 7.798680 2.095807 8.407303 0.000000 2.634047 7.010930 3.357559 3.072138 3.888359 4.280336 2.185162 1.091450 2.735780 2.159939 2.947553 2.825167 3.126817 4.227972 3.583275 4.441732 5.283577 3.380533 5.358281 4.471882 0.000000 4.229501 7.916763 2.553932 2.598751 2.776289 3.586143 2.128578 1.092724 2.806042 2.162081 3.475219 2.773659 4.246920 4.436293 2.809257 5.576765 5.721746 3.133228 6.190710 3.330562 1.751808 0.000000 2.623211 6.629459 3.365169 2.056724 3.313599 3.913549 2.199894 2.912380 1.087306 4.276539 2.723849 5.370512 2.892164 3.931271 5.974592 4.136931 4.929218 2.640891 5.000624 4.141358 2.664195 3.324834 0.000000 4.038625 6.646632 2.570211 2.083532 2.748268 4.204696 2.161132 3.490177 1.091350 4.727391 2.748596 6.029270 3.530592 3.413076 6.450242 4.612323 4.521975 3.241447 5.016986 3.904672 3.775225 3.716387 1.776346 0.000000 3.471512 5.747758 3.507518 4.971845 5.446455 6.468179 2.849281 2.154259 4.225202 1.094850 2.704530 2.155831 2.961227 3.371155 3.499127 3.776272 4.107880 5.662294 4.270265 6.292917 2.480568 3.059504 4.379022 4.938566 0.000000 4.774390 6.725961 2.657496 4.681107 4.702593 6.056629 2.741480 2.151562 4.229068 1.095144 3.179849 2.166200 4.059652 3.506589 2.793371 4.986345 4.538665 5.531429 5.177518 5.551540 3.055303 2.531096 4.778781 4.832380 1.755421 0.000000 5.447619 7.866102 5.055204 6.311886 6.509644 7.198016 4.720795 3.484584 6.026717 2.149371 5.019113 1.095468 5.323566 5.578367 2.153988 6.097142 6.320890 6.741374 6.547964 7.019919 3.764281 3.798372 6.257081 6.862707 2.402136 2.518989 0.000000 4.457518 8.066289 4.971768 5.372380 5.810543 6.041720 4.257099 2.779580 5.230524 2.162528 4.763692 1.097224 4.863463 5.713731 2.164313 5.847287 6.577894 5.523501 6.625842 6.158021 2.598052 3.059925 5.257805 6.218848 2.514188 3.068008 1.751936 0.000000 5.183556 7.538864 0.971920 2.508796 2.019103 4.115924 1.956789 2.686516 2.452173 3.519947 3.211134 4.661812 4.490957 3.561296 4.652266 5.659085 4.941910 3.735933 5.832008 3.219060 3.588776 2.424008 3.501643 2.621839 4.182887 3.178988 5.446731 5.232570 0.000000 4.921846 4.869862 2.159445 4.764949 4.857904 6.823833 2.669580 3.828314 3.695046 3.890898 2.130024 5.389881 3.356749 1.080126 6.063069 3.848500 2.139830 6.041844 3.372482 6.149371 4.612915 4.398778 4.353632 3.471269 3.789840 3.394040 5.732610 6.012629 3.045914 0.000000 6.579858 9.264301 4.432002 5.587902 5.273264 6.068977 4.646056 3.524515 5.780678 2.813925 5.554926 2.177894 6.353532 6.028905 1.094813 7.402384 7.118605 6.039275 7.732320 5.574869 4.193285 3.111816 6.351185 6.535105 3.770464 2.584595 2.535278 3.078685 4.408417 5.766832 0.000000 5.848696 9.513265 4.453727 4.597919 4.485255 4.704648 4.281581 2.924637 5.048390 2.896371 5.422740 2.192170 6.054787 6.255725 1.093330 7.274855 7.441957 4.715939 7.882477 4.524431 3.257313 2.258347 5.459975 5.964128 3.903502 3.206027 3.078297 2.520367 4.259968 6.152947 1.765990 0.000000 6.774123 10.046367 5.752165 6.295052 6.210888 6.423179 5.595710 4.171227 6.576830 3.519754 6.461801 2.179720 6.958707 7.173438 1.093416 8.006569 8.192964 6.410420 8.561807 6.270706 4.425830 3.810597 6.913918 7.493604 4.314780 3.780336 2.466923 2.522263 5.723733 7.114611 1.767864 1.761029 0.000000 2.759679 2.860933 5.803193 6.540648 7.546792 8.437150 4.760654 5.233953 5.191501 5.318278 3.423876 6.397074 2.150632 3.849256 7.767404 1.080904 3.393781 7.183370 2.150620 8.566254 4.953872 6.296208 4.674916 5.398011 4.418008 5.821967 6.606948 6.235478 6.609350 4.929367 8.129549 7.897703 8.550706 0.000000 5.623459 2.876842 4.584065 6.880621 7.199999 9.031449 4.681760 5.717796 5.575503 5.486936 3.426396 6.908185 3.855057 2.152923 7.900978 3.392901 1.082085 8.079818 2.149149 8.498594 6.256362 6.527502 5.888499 5.264838 4.918006 5.132400 6.972626 7.420239 5.496877 2.474162 7.668750 8.173495 8.862001 4.289253 0.000000 4.284999 9.085512 4.883866 2.135478 3.234798 2.149136 3.971934 3.880295 2.875542 5.362201 5.015843 5.898348 5.180921 6.262747 6.034514 6.474513 7.378771 1.079219 7.457915 3.153239 3.385309 3.661064 2.537968 3.628913 5.802184 5.985006 6.955113 5.566571 4.552714 6.503986 6.598814 5.177023 6.761910 6.856931 8.328617 0.000000 7.365066 11.007939 4.678881 3.138489 2.103926 2.151324 4.986051 4.964939 4.479203 6.096760 6.488985 6.513969 7.442125 7.183855 5.782354 8.782459 8.559520 3.138089 9.267123 1.079126 5.362141 4.021246 5.193178 4.798074 7.016614 6.069098 7.512794 6.779857 3.743841 6.765817 5.755744 4.834933 6.506332 9.546545 9.184530 4.166485 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4515230 0.1569522 0.1448197 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= 558 RedAO= T EigKep= 1.00D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 5.96D-07 NBFU= 556 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= 570 568 568 570 570 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90067646206 -1703.90067646200 0.000000000056 -1703.90067646 2 1.698387657369e+03 -7.691624026596e+03 2.448230109530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 4.9961 248.16 0.0038 0.000 81 83 -0.33145 81 84 0.23900 82 83 0.34979 82 84 0.44855 -1703.71707181 2 Singlet-A 5.4619 227.00 0.1361 0.000 81 83 0.18385 81 84 0.18965 82 83 0.51376 82 84 -0.37516 3 Singlet-A 5.6374 219.93 0.0006 0.000 82 85 0.26712 82 86 0.62567 82 87 0.12094 4 Singlet-A 5.8508 211.91 0.0564 0.000 80 84 -0.13072 81 83 -0.16477 82 84 -0.12385 82 85 0.58426 82 86 -0.24997 5 Singlet-A 5.9239 209.30 0.0096 0.000 79 83 0.27026 80 83 0.53059 81 84 -0.31154 82 84 0.12131 6 Singlet-A 5.9433 208.61 0.0949 0.000 78 85 0.11990 79 84 0.26690 80 84 0.51116 81 83 0.23566 81 84 0.10801 82 84 0.13519 82 85 0.22389 7 Singlet-A 5.9570 208.13 0.0000 0.000 80 83 -0.10595 81 85 0.22684 81 86 0.62855 81 87 0.12478 8 Singlet-A 6.0614 204.55 0.0048 0.000 78 83 0.12510 78 84 -0.24443 78 85 0.57547 78 86 -0.10448 79 85 -0.11301 80 85 -0.19675 9 Singlet-A 6.1917 200.24 0.1630 0.000 79 83 -0.19911 79 84 0.19173 80 83 0.37211 81 83 -0.20083 81 84 0.32071 81 85 -0.21580 82 83 -0.16422 82 84 -0.13695 82 87 -0.10631 10 Singlet-A 6.2203 199.32 0.0675 0.000 79 83 0.53065 80 83 -0.10800 80 84 -0.10803 81 84 0.28727 81 85 -0.16304 82 83 -0.17024 82 87 -0.10993 PT41945.800S Tue Jul 13 08:24:24 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazoleCONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9006765 RMSD=3.971e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.3842775506 0.636233046 -2.387502126 0 -1.9424201331 5.1019198799 0.1500617664 0 0.1587284064 -0.8916814612 1.9808662956 0 -0.6134624189 -3.0158196338 0.0527778283 0 -0.2404849898 -3.6049478087 1.2202746536 0 0.0999037073 -5.0133908767 -0.5122704107 0 0.0367521322 -0.6646496847 0.5754618617 0 1.4144434567 -0.9173869557 -0.0832557126 0 -1.0523018298 -1.6268232419 0.0247822254 0 2.4743795371 0.1188771513 0.2993339433 0 -0.4653651052 0.7781776467 0.4042938753 0 3.8760819297 -0.2180412687 -0.2302968106 0 -0.674913791 1.4218456515 -0.8249982363 0 -0.7384156751 1.5357677961 1.5515568088 0 4.5011581044 -1.4704651232 0.3953796573 0 -1.1259018766 2.7371761713 -0.9122628708 0 -1.1864354423 2.850046699 1.4962091584 0 -0.3919771926 -3.8720384282 -0.9650449369 0 -1.3774076059 3.4433993075 0.2556222097 0 0.1778653153 -4.7990759747 0.8261249383 0 1.3178339093 -0.9629564001 -1.1694660511 0 1.7306669201 -1.9105381895 0.244920235 0 -1.3060938558 -1.3947491006 -1.0067053193 0 -1.9439741465 -1.526188643 0.6459404429 0 2.1747213489 1.0982490717 -0.0876185977 0 2.5038862163 0.2100108886 1.3902805416 0 4.5320179502 0.6386527145 -0.0408917472 0 3.8337922221 -0.3329052537 -1.320671953 0 0.1981206738 -1.8524803505 2.1220844306 0 -0.5832136865 1.0656413914 2.5115383803 0 4.5353344783 -1.3850201236 1.4863180967 0 3.9386121568 -2.3757578387 0.151746013 0 5.5245057887 -1.6183732892 0.0397949719 0 -1.2752513864 3.1980538965 -1.8785138575 0 -1.3830563081 3.4044982439 2.4044118742 0 -0.6041824261 -3.6249842417 -1.9939505953 0 0.54471002 -5.5325264465 1.5275438593 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF16/opt-b #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 hexaconazole CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 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 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 0 2 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 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 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 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 1069 A 949 A 949 1381 1069 82 82 1841.1506087985 37 37 37 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 -0.0450255632 0.000000 5.367439 0.000000 4.659616 6.609836 0.000000 4.398293 8.226378 2.970819 0.000000 5.569950 8.935966 2.845995 1.359865 0.000000 5.972368 10.340662 4.817435 2.195099 2.258603 0.000000 3.263237 6.111580 1.428840 2.494790 3.022912 4.483157 0.000000 3.310390 6.896015 2.416212 2.921357 3.414815 4.323114 1.547843 0.000000 3.374433 6.788519 2.415221 1.456940 2.449740 3.617298 1.554048 2.569008 0.000000 3.957103 6.660414 3.034966 4.407026 4.699521 5.712881 2.575304 1.530909 3.944658 0.000000 2.796578 4.576142 2.379811 3.813124 4.464100 5.890831 1.537261 2.578047 2.504507 3.014597 0.000000 4.851184 7.893138 4.377414 5.297519 5.524619 6.110189 3.948311 2.563273 5.132124 1.535836 4.499258 0.000000 1.772872 4.012513 3.730984 4.524062 5.444311 6.489253 2.611746 3.222981 3.187308 3.588858 1.403345 4.873855 0.000000 4.055954 4.016373 2.623296 4.793631 5.175388 6.917633 2.528929 3.650395 3.525840 3.727961 1.401682 5.248279 2.380131 0.000000 6.004173 9.207395 4.658911 5.353956 5.264945 5.722516 4.540120 3.172191 5.568008 2.577414 5.451865 1.533218 6.053636 6.150391 0.000000 2.672134 2.717949 4.815504 5.855840 6.749386 7.857091 3.890695 4.527299 4.464075 4.613619 2.450981 5.849635 1.393234 2.768381 7.146886 0.000000 4.541766 2.730304 4.005607 6.067963 6.529772 8.217196 3.833674 4.842813 4.714388 4.721585 2.450482 6.166285 2.772980 1.389645 7.226851 2.411875 0.000000 4.727362 9.174926 4.226606 1.348380 2.206787 1.322738 3.583896 3.573608 2.541019 5.073664 4.848194 5.666381 5.303289 5.974753 5.617925 6.650049 7.202455 0.000000 3.981532 1.755298 4.912139 6.507401 7.204328 8.619130 4.356399 5.189001 5.085876 5.088283 2.820874 6.421948 2.397481 2.393077 7.663102 1.387790 1.388378 7.481760 0.000000 6.339242 10.148024 4.074497 2.098635 1.325260 1.357686 4.144421 4.174160 3.495518 5.453233 5.630048 5.981531 6.492558 6.441744 5.473212 7.843271 7.798680 2.095807 8.407303 0.000000 2.634047 7.010930 3.357559 3.072138 3.888359 4.280336 2.185162 1.091450 2.735780 2.159939 2.947553 2.825167 3.126817 4.227972 3.583275 4.441732 5.283577 3.380533 5.358281 4.471882 0.000000 4.229501 7.916763 2.553932 2.598751 2.776289 3.586143 2.128578 1.092724 2.806042 2.162081 3.475219 2.773659 4.246920 4.436293 2.809257 5.576765 5.721746 3.133228 6.190710 3.330562 1.751808 0.000000 2.623211 6.629459 3.365169 2.056724 3.313599 3.913549 2.199894 2.912380 1.087306 4.276539 2.723849 5.370512 2.892164 3.931271 5.974592 4.136931 4.929218 2.640891 5.000624 4.141358 2.664195 3.324834 0.000000 4.038625 6.646632 2.570211 2.083532 2.748268 4.204696 2.161132 3.490177 1.091350 4.727391 2.748596 6.029270 3.530592 3.413076 6.450242 4.612323 4.521975 3.241447 5.016986 3.904672 3.775225 3.716387 1.776346 0.000000 3.471512 5.747758 3.507518 4.971845 5.446455 6.468179 2.849281 2.154259 4.225202 1.094850 2.704530 2.155831 2.961227 3.371155 3.499127 3.776272 4.107880 5.662294 4.270265 6.292917 2.480568 3.059504 4.379022 4.938566 0.000000 4.774390 6.725961 2.657496 4.681107 4.702593 6.056629 2.741480 2.151562 4.229068 1.095144 3.179849 2.166200 4.059652 3.506589 2.793371 4.986345 4.538665 5.531429 5.177518 5.551540 3.055303 2.531096 4.778781 4.832380 1.755421 0.000000 5.447619 7.866102 5.055204 6.311886 6.509644 7.198016 4.720795 3.484584 6.026717 2.149371 5.019113 1.095468 5.323566 5.578367 2.153988 6.097142 6.320890 6.741374 6.547964 7.019919 3.764281 3.798372 6.257081 6.862707 2.402136 2.518989 0.000000 4.457518 8.066289 4.971768 5.372380 5.810543 6.041720 4.257099 2.779580 5.230524 2.162528 4.763692 1.097224 4.863463 5.713731 2.164313 5.847287 6.577894 5.523501 6.625842 6.158021 2.598052 3.059925 5.257805 6.218848 2.514188 3.068008 1.751936 0.000000 5.183556 7.538864 0.971920 2.508796 2.019103 4.115924 1.956789 2.686516 2.452173 3.519947 3.211134 4.661812 4.490957 3.561296 4.652266 5.659085 4.941910 3.735933 5.832008 3.219060 3.588776 2.424008 3.501643 2.621839 4.182887 3.178988 5.446731 5.232570 0.000000 4.921846 4.869862 2.159445 4.764949 4.857904 6.823833 2.669580 3.828314 3.695046 3.890898 2.130024 5.389881 3.356749 1.080126 6.063069 3.848500 2.139830 6.041844 3.372482 6.149371 4.612915 4.398778 4.353632 3.471269 3.789840 3.394040 5.732610 6.012629 3.045914 0.000000 6.579858 9.264301 4.432002 5.587902 5.273264 6.068977 4.646056 3.524515 5.780678 2.813925 5.554926 2.177894 6.353532 6.028905 1.094813 7.402384 7.118605 6.039275 7.732320 5.574869 4.193285 3.111816 6.351185 6.535105 3.770464 2.584595 2.535278 3.078685 4.408417 5.766832 0.000000 5.848696 9.513265 4.453727 4.597919 4.485255 4.704648 4.281581 2.924637 5.048390 2.896371 5.422740 2.192170 6.054787 6.255725 1.093330 7.274855 7.441957 4.715939 7.882477 4.524431 3.257313 2.258347 5.459975 5.964128 3.903502 3.206027 3.078297 2.520367 4.259968 6.152947 1.765990 0.000000 6.774123 10.046367 5.752165 6.295052 6.210888 6.423179 5.595710 4.171227 6.576830 3.519754 6.461801 2.179720 6.958707 7.173438 1.093416 8.006569 8.192964 6.410420 8.561807 6.270706 4.425830 3.810597 6.913918 7.493604 4.314780 3.780336 2.466923 2.522263 5.723733 7.114611 1.767864 1.761029 0.000000 2.759679 2.860933 5.803193 6.540648 7.546792 8.437150 4.760654 5.233953 5.191501 5.318278 3.423876 6.397074 2.150632 3.849256 7.767404 1.080904 3.393781 7.183370 2.150620 8.566254 4.953872 6.296208 4.674916 5.398011 4.418008 5.821967 6.606948 6.235478 6.609350 4.929367 8.129549 7.897703 8.550706 0.000000 5.623459 2.876842 4.584065 6.880621 7.199999 9.031449 4.681760 5.717796 5.575503 5.486936 3.426396 6.908185 3.855057 2.152923 7.900978 3.392901 1.082085 8.079818 2.149149 8.498594 6.256362 6.527502 5.888499 5.264838 4.918006 5.132400 6.972626 7.420239 5.496877 2.474162 7.668750 8.173495 8.862001 4.289253 0.000000 4.284999 9.085512 4.883866 2.135478 3.234798 2.149136 3.971934 3.880295 2.875542 5.362201 5.015843 5.898348 5.180921 6.262747 6.034514 6.474513 7.378771 1.079219 7.457915 3.153239 3.385309 3.661064 2.537968 3.628913 5.802184 5.985006 6.955113 5.566571 4.552714 6.503986 6.598814 5.177023 6.761910 6.856931 8.328617 0.000000 7.365066 11.007939 4.678881 3.138489 2.103926 2.151324 4.986051 4.964939 4.479203 6.096760 6.488985 6.513969 7.442125 7.183855 5.782354 8.782459 8.559520 3.138089 9.267123 1.079126 5.362141 4.021246 5.193178 4.798074 7.016614 6.069098 7.512794 6.779857 3.743841 6.765817 5.755744 4.834933 6.506332 9.546545 9.184530 4.166485 0.000000 C14H17Cl2N3O 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 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4515230 0.1569522 0.1448197 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= 949 RedAO= T EigKep= 1.03D-06 NBF= 949 NBsUse= 946 1.00D-06 EigRej= 5.83D-07 NBFU= 946 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= 1046 1046 1046 1046 1046 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90536021997 -1703.96257157153 -0.057211351562 -1703.96233424451 0.000237327025 -1703.96298508937 -0.000650844862 -1703.96301333980 -0.000028250433 -1703.96301895928 -0.000005619481 -1703.96302002257 -0.000001063286 -1703.96302006599 -0.000000043427 -1703.96302008003 -0.000000014037 -1703.96302008074 -0.000000000704 -1703.96302008074 -0.000000000005 -1703.96302008075 -0.000000000011 -1703.96302008 12 1.698117501016e+03 -7.691782864916e+03 2.448596760583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT41054.600S Tue Jul 13 09:11:03 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9630201 RMSD=9.416e-09 Dipole=-0.1269749,0.1580337,-0.1586567 Quadrupole=3.5986397,-8.451031,4.8523914,2.0575516,1.1601844,-0.9429603 PG=C01 [X(C14H17Cl2N3O1)] 0 -0.3842775506 0.636233046 -2.387502126 0 -1.9424201331 5.1019198799 0.1500617664 0 0.1587284064 -0.8916814612 1.9808662956 0 -0.6134624189 -3.0158196338 0.0527778283 0 -0.2404849898 -3.6049478087 1.2202746536 0 0.0999037073 -5.0133908767 -0.5122704107 0 0.0367521322 -0.6646496847 0.5754618617 0 1.4144434567 -0.9173869557 -0.0832557126 0 -1.0523018298 -1.6268232419 0.0247822254 0 2.4743795371 0.1188771513 0.2993339433 0 -0.4653651052 0.7781776467 0.4042938753 0 3.8760819297 -0.2180412687 -0.2302968106 0 -0.674913791 1.4218456515 -0.8249982363 0 -0.7384156751 1.5357677961 1.5515568088 0 4.5011581044 -1.4704651232 0.3953796573 0 -1.1259018766 2.7371761713 -0.9122628708 0 -1.1864354423 2.850046699 1.4962091584 0 -0.3919771926 -3.8720384282 -0.9650449369 0 -1.3774076059 3.4433993075 0.2556222097 0 0.1778653153 -4.7990759747 0.8261249383 0 1.3178339093 -0.9629564001 -1.1694660511 0 1.7306669201 -1.9105381895 0.244920235 0 -1.3060938558 -1.3947491006 -1.0067053193 0 -1.9439741465 -1.526188643 0.6459404429 0 2.1747213489 1.0982490717 -0.0876185977 0 2.5038862163 0.2100108886 1.3902805416 0 4.5320179502 0.6386527145 -0.0408917472 0 3.8337922221 -0.3329052537 -1.320671953 0 0.1981206738 -1.8524803505 2.1220844306 0 -0.5832136865 1.0656413914 2.5115383803 0 4.5353344783 -1.3850201236 1.4863180967 0 3.9386121568 -2.3757578387 0.151746013 0 5.5245057887 -1.6183732892 0.0397949719 0 -1.2752513864 3.1980538965 -1.8785138575 0 -1.3830563081 3.4044982439 2.4044118742 0 -0.6041824261 -3.6249842417 -1.9939505953 0 0.54471002 -5.5325264465 1.5275438593