Gaussian 16 GINC-CIBELES28 PAULAPLA Optimization difenoconazole_RR CONF54 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508552/Gau-29498.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508552/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF54/opt #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 difenoconazole_RR CONF54 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 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 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 -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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7323 1.7269 1.3949 1.4185 1.394 1.4092 1.3577 1.3659 1.3354 1.435 1.3417 1.3106 1.307 1.3499 1.5346 1.5282 1.54 1.5149 1.0942 1.0897 1.0893 1.0901 1.0976 1.3932 1.392 1.0914 1.0907 1.0892 1.3847 1.3834 1.0812 1.3865 1.0814 1.3877 1.0816 1.0796 1.0787 1.3853 1.3887 1.386 1.0818 1.3843 1.0824 1.3851 1.081 1.3868 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.476 106.1444 119.8742 121.8225 109.6441 128.255 102.5854 102.4902 105.4326 107.4344 112.6096 109.46 110.5917 111.0959 103.2169 111.999 107.167 113.5847 111.0079 109.5642 112.7879 109.3995 108.0856 109.3454 108.7122 108.4102 104.0783 108.5329 111.4636 113.3824 111.0426 108.3131 123.8274 119.2808 116.7767 110.206 111.3876 111.1098 108.0474 107.7574 108.2016 121.8313 116.2915 121.8647 122.5749 118.7702 118.6471 119.6909 120.4727 119.8315 119.0632 119.787 121.1402 116.3779 123.5877 119.9825 110.2771 122.982 126.7405 114.9963 121.7489 123.2528 118.1469 121.4272 120.3601 119.8907 119.7616 120.3463 119.7735 120.4399 119.785 119.6667 120.0832 120.2489 119.7463 120.0689 120.1826 119.7809 119.659 120.5598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -30.6666 -147.3427 90.0108 12.5357 -110.0221 129.7922 36.9233 152.2129 -85.0665 -28.139 -149.1769 91.6208 -153.9882 28.638 -127.3943 55.5488 175.1321 0.7242 -75.8549 46.0747 163.9293 97.4336 -140.6368 -22.7822 -0.8977 179.3075 -174.8452 5.3601 -0.3449 179.1479 0.6299 -179.585 -0.1714 -179.6557 -167.1286 70.9114 -47.2733 78.8688 -43.0913 -161.2759 -43.5513 -165.5113 76.304 44.9093 -139.1206 162.5807 -21.4492 -75.657 100.3131 9.517 127.2557 -110.5276 131.0094 -111.2518 10.9648 -105.0003 12.7385 134.9551 -178.1835 61.9039 -58.8129 65.3647 -54.548 -175.2648 -59.4056 -179.3182 59.965 -0.0335 178.6324 -176.0964 2.5695 -178.3049 0.6648 -2.0543 176.9154 177.2911 -1.9078 -1.4446 179.3565 0.403 179.2968 -178.5679 0.3259 -177.7959 -0.3216 1.4082 178.8826 178.1124 0.8287 -0.766 -178.0497 -176.6925 2.8612 0.397 179.9507 177.0638 -2.4827 0.0713 -179.4751 -0.6463 179.7528 179.8027 0.2017 -0.286 -179.7457 179.2635 -0.1963 -179.7463 0.4336 -0.146 -179.9661 -179.7866 0.0337 -0.3275 179.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2781.1565653404 44 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= 712 RedAO= T EigKep= 1.42D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.89D-07 NBFU= 709 Berny optimization. local minimum Step number 38 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00110 0.00449 0.00552 0.01030 0.01225 0.01476 0.01594 0.01871 0.02031 0.02185 0.02240 0.02256 0.02268 0.02274 0.02276 0.02278 0.02282 0.02285 0.02289 0.02310 0.02337 0.02494 0.02602 0.02615 0.02826 0.03121 0.03689 0.03948 0.04061 0.04603 0.04666 0.04996 0.05536 0.05710 0.05763 0.05799 0.05825 0.07151 0.07688 0.07896 0.08912 0.09551 0.10875 0.11191 0.12031 0.13261 0.14320 0.14945 0.15301 0.15788 0.15886 0.15926 0.15953 0.15995 0.16006 0.16020 0.16043 0.16124 0.16163 0.16269 0.20141 0.20596 0.21058 0.21968 0.22402 0.23026 0.23194 0.23529 0.23962 0.24328 0.24930 0.25152 0.25484 0.26556 0.27107 0.28321 0.29068 0.30285 0.31102 0.32464 0.33621 0.33905 0.34187 0.34383 0.34692 0.34794 0.34848 0.34871 0.34985 0.35191 0.35695 0.35736 0.35838 0.35876 0.35902 0.35967 0.36066 0.36269 0.36628 0.37420 0.39209 0.40541 0.41693 0.42583 0.43481 0.43561 0.44122 0.44294 0.45033 0.45619 0.46990 0.47625 0.48182 0.48307 0.48469 0.49416 0.50048 0.51469 0.52275 0.53579 0.54921 0.59242 0.61619 0.65587 0.80779 -1.03732533e-07 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33314 3.32768 2.67373 2.72730 2.67140 2.70010 2.60369 2.61927 2.56830 2.74113 2.55663 2.49724 2.49534 2.57882 2.92290 2.90605 2.92032 2.87264 2.06611 2.05699 2.05750 2.05886 2.07310 2.64402 2.64677 2.06854 2.06485 2.06236 2.63191 2.62002 2.04419 2.62376 2.04358 2.63114 2.04568 2.03922 2.03938 2.63604 2.63230 2.63275 2.04676 2.62874 2.04634 2.62808 2.04534 2.63130 2.04530 1.89108 1.84333 2.06724 2.12154 1.90937 2.23451 1.79027 1.79136 1.83663 1.86782 1.98119 1.90295 1.93645 1.93432 1.80292 1.93733 1.85481 1.99354 1.93738 1.92939 1.97333 1.91117 1.88881 1.88984 1.88226 1.91802 1.81831 1.88156 1.92910 1.98468 1.93742 1.91013 2.16402 2.06370 2.04562 1.92490 1.92688 1.92761 1.89653 1.89309 1.89400 2.13036 2.02643 2.12405 2.13213 2.05791 2.09236 2.08193 2.11161 2.08881 2.07694 2.11265 2.09284 2.05613 2.12173 2.10519 1.92696 2.14290 2.21330 2.00668 2.12473 2.15176 2.14482 2.02949 2.10782 2.08250 2.12106 2.07962 2.09120 2.07984 2.11214 2.09058 2.09097 2.10161 2.08374 2.10259 2.09685 2.08750 2.08520 2.11049 -0.51849 -2.54129 1.60221 0.17976 -1.96422 2.22033 0.65970 2.65821 -1.48989 -0.53242 -2.64637 1.54982 2.14997 -1.00923 -0.47670 2.71407 2.97092 0.01551 -1.32819 0.78065 2.87118 1.58989 -2.58445 -0.49393 -0.01479 3.12081 -2.95477 0.18083 -0.01181 3.12388 0.00698 -3.12831 0.00336 -3.13223 -2.80895 1.35333 -0.72135 1.49606 -0.62484 -2.69953 -0.64031 -2.76122 1.44728 0.84811 -2.44822 2.91202 -0.38431 -1.25442 1.73244 0.21478 2.25848 -1.86180 2.32093 -1.91855 0.24435 -1.76664 0.27706 2.43996 -3.13949 1.04756 -1.04717 1.11408 -0.98206 -3.07679 -1.08572 3.10133 1.00660 -0.08175 2.98353 -3.07008 -0.00480 -2.99098 0.10813 0.00643 3.10554 3.05423 -0.04333 -0.01535 -3.11291 0.01207 3.11186 -3.08622 0.01356 -3.12461 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-0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 3.33314 3.32768 2.67374 2.72729 2.67141 2.70011 2.60369 2.61925 2.56830 2.74113 2.55662 2.49724 2.49534 2.57882 2.92290 2.90605 2.92033 2.87264 2.06611 2.05699 2.05750 2.05886 2.07310 2.64403 2.64676 2.06854 2.06485 2.06236 2.63190 2.62003 2.04419 2.62377 2.04358 2.63113 2.04568 2.03922 2.03938 2.63604 2.63230 2.63276 2.04676 2.62874 2.04634 2.62807 2.04534 2.63130 2.04530 1.89109 1.84335 2.06724 2.12154 1.90938 2.23452 1.79026 1.79136 1.83663 1.86783 1.98119 1.90294 1.93645 1.93432 1.80292 1.93732 1.85481 1.99354 1.93737 1.92940 1.97334 1.91117 1.88881 1.88984 1.88225 1.91803 1.81832 1.88156 1.92911 1.98468 1.93741 1.91013 2.16402 2.06371 2.04563 1.92490 1.92688 1.92760 1.89653 1.89309 1.89400 2.13036 2.02643 2.12405 2.13213 2.05791 2.09236 2.08193 2.11161 2.08881 2.07694 2.11265 2.09284 2.05614 2.12171 2.10519 1.92696 2.14290 2.21331 2.00668 2.12473 2.15176 2.14482 2.02949 2.10781 2.08250 2.12106 2.07961 2.09121 2.07984 2.11213 2.09059 2.09096 2.10161 2.08374 2.10258 2.09685 2.08750 2.08520 2.11048 -0.51851 -2.54130 1.60218 0.17984 -1.96414 2.22039 0.65965 2.65816 -1.48993 -0.53233 -2.64628 1.54991 2.14972 -1.00946 -0.47655 2.71419 2.97098 0.01552 -1.32820 0.78063 2.87116 1.58994 -2.58441 -0.49388 -0.01479 3.12080 -2.95483 0.18076 -0.01182 3.12388 0.00698 -3.12831 0.00336 -3.13223 -2.80890 1.35339 -0.72131 1.49612 -0.62479 -2.69948 -0.64026 -2.76116 1.44733 0.84813 -2.44818 2.91204 -0.38428 -1.25440 1.73247 0.21467 2.25838 -1.86191 2.32082 -1.91866 0.24423 -1.76675 0.27696 2.43985 -3.13945 1.04759 -1.04713 1.11412 -0.98202 -3.07675 -1.08568 3.10137 1.00664 -0.08174 2.98357 -3.07009 -0.00478 -2.99100 0.10811 0.00642 3.10553 3.05425 -0.04332 -0.01536 -3.11293 0.01207 3.11186 -3.08623 0.01357 -3.12460 0.03441 -0.02645 3.13256 3.12691 -0.03276 0.02663 -3.13304 -3.09845 0.04612 -0.00815 3.13641 3.09678 -0.04306 0.00323 -3.13661 0.00603 3.13961 -3.13846 -0.00488 0.00378 3.14036 -3.13960 -0.00302 -3.14014 0.00095 0.00951 -3.13258 3.13520 -0.00589 -0.00139 3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000751 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.253391e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7609 1.4149 1.4432 1.4136 1.4288 1.3778 1.3861 1.3591 1.4505 1.3529 1.3215 1.3205 1.3647 1.5467 1.5378 1.5454 1.5201 1.0933 1.0885 1.0888 1.0895 1.097 1.3992 1.4006 1.0946 1.0927 1.0914 1.3927 1.3865 1.0817 1.3884 1.0814 1.3923 1.0825 1.0791 1.0792 1.3949 1.393 1.3932 1.0831 1.3911 1.0829 1.3907 1.0823 1.3924 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.3511 105.6152 118.4443 121.5554 109.399 128.0281 102.5747 102.6376 105.2309 107.0184 113.514 109.0308 110.9507 110.8283 103.2995 111.0008 106.2729 114.2214 111.0039 110.5459 113.0637 109.5023 108.2208 108.28 107.8454 109.8945 104.1813 107.8053 110.5295 113.7138 111.0063 109.4425 123.9893 118.2415 117.2055 110.2887 110.4023 110.4437 108.6633 108.4659 108.5183 122.0609 116.1058 121.6993 122.1623 117.9096 119.8835 119.2858 120.9863 119.6802 118.9996 121.046 119.9111 117.8075 121.5662 120.6186 110.4067 122.7793 126.813 114.9741 121.7383 123.2867 122.8889 116.2812 120.7692 119.3184 121.528 119.1534 119.8171 119.1663 121.0165 119.7817 119.8035 120.4132 119.3897 120.4693 120.1404 119.605 119.4731 120.9219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -29.7075 -145.605 91.7997 10.2994 -112.5414 127.2153 37.7983 152.3042 -85.3643 -30.5056 -151.6256 88.798 123.184 -57.8244 -27.3127 155.5045 170.2213 0.8889 -76.0994 44.7282 164.5063 91.0941 -148.0783 -28.3001 -0.8473 178.8091 -169.2956 10.3607 -0.6768 178.9852 0.4 -179.2391 0.1927 -179.4634 -160.9408 77.5402 -41.3306 85.7182 -35.8008 -154.6716 -36.6871 -158.206 82.9232 48.5931 -140.2728 166.8465 -22.0194 -71.8729 99.2612 12.3059 129.4015 -106.6734 132.9794 -109.925 14.0001 -101.2212 15.8744 139.7995 -179.8794 60.0207 -59.9986 63.8323 -56.2677 -176.2869 -62.2069 177.6931 57.6739 -4.684 170.9438 -175.9026 -0.2748 -171.3703 6.1956 0.3686 177.9345 174.9946 -2.4828 -0.8796 -178.3569 0.6917 178.2963 -176.8275 0.7771 -179.0267 1.9717 -1.5159 179.4825 179.1588 -1.8777 1.5264 -179.5101 -177.527 2.6431 -0.4669 179.7033 177.4317 -2.4678 0.1849 -179.7146 0.3454 179.8861 -179.8207 -0.28 0.2168 179.9292 -179.8855 -0.1732 -179.917 0.0544 0.5451 -179.4834 179.6339 -0.3376 -0.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0548937094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.516723 0.000000 2.944579 11.015408 0.000000 4.508263 10.147466 2.218930 0.000000 4.975592 5.853201 6.392092 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.016831 0.000000 3.016145 11.270893 0.000000 4.576097 10.400600 2.247483 0.000000 5.044564 5.911391 6.511108 6.355064 0.000000 4.058083 8.713686 3.663485 3.152178 5.750130 0.000000 5.282262 8.364602 4.512884 3.284655 6.078114 1.359087 0.000000 5.038607 6.730399 5.582311 4.966134 5.021897 2.195413 2.265256 0.000000 3.204658 10.052439 1.414878 1.413644 5.710323 2.500866 3.199198 4.357907 0.000000 4.135903 11.975477 1.443224 2.347690 7.037110 4.781238 5.369099 6.666511 2.317448 0.000000 3.503619 9.973806 2.382284 2.411787 6.301988 1.450542 2.452461 3.597733 1.546731 3.577553 0.000000 4.924690 11.273480 2.344608 1.428833 6.751536 4.491885 4.693980 6.248451 2.264365 1.545369 3.591211 0.000000 2.772847 8.866556 2.470414 2.432674 4.184533 2.802788 3.468706 3.936083 1.537816 3.185990 2.539440 3.024959 0.000000 4.136541 12.206826 2.442580 3.578421 6.811071 5.815522 6.485433 7.466031 3.346704 1.520134 4.720782 2.574204 3.627718 0.000000 1.763823 8.721677 3.059150 3.748959 3.643999 3.447764 4.376812 4.173677 2.593879 3.939654 3.260192 4.185331 1.399154 4.000749 0.000000 4.044237 7.990725 3.648790 2.750951 3.668227 3.243582 3.387467 3.860628 2.522890 4.031448 3.428116 3.346811 1.400610 4.429215 2.389812 0.000000 2.685654 7.731520 4.426081 4.865134 2.368747 4.301363 5.066247 4.348423 3.867602 5.170968 4.461653 5.267783 2.438294 5.015575 1.392748 2.771997 0.000000 4.538919 6.892540 4.854257 4.133890 2.417739 4.135295 4.228652 4.045437 3.817445 5.239676 4.583989 4.620013 2.439544 5.366254 2.779227 1.386457 2.415694 0.000000 3.988492 6.734696 5.160029 5.009059 1.377813 4.574037 4.982206 4.263171 4.334299 5.716610 4.993900 5.442635 2.807261 5.620477 2.399862 2.394290 1.388436 1.392340 0.000000 3.892728 7.803864 4.474669 4.273079 5.098296 1.352908 2.213350 1.320475 3.401556 5.684941 2.520389 5.512153 3.157554 6.491125 3.306997 3.540663 3.809579 4.015252 4.113289 0.000000 5.706614 7.163789 5.529345 4.406324 5.636772 2.091758 1.321480 1.364655 4.185589 6.436410 3.481645 5.758017 4.027935 7.402456 4.684573 3.719144 5.035522 4.140820 4.768449 2.096289 0.000000 6.028892 4.527953 7.431502 7.010554 1.386056 6.002993 6.125475 4.796750 6.453010 8.031410 6.826883 7.590054 5.003215 7.975546 4.621341 4.300141 3.441649 3.001394 2.374603 5.219815 5.412140 0.000000 6.038058 4.028272 7.343343 6.788280 2.442694 5.256278 5.278681 3.694083 6.225926 8.101668 6.302375 7.606555 4.941219 8.294250 4.693756 4.272274 3.755238 3.214010 2.856006 4.361072 4.368245 1.394931 0.000000 7.301063 4.023409 8.718445 8.236328 2.360341 7.362114 7.395078 6.063577 7.761263 9.221457 8.197513 8.727876 6.292491 9.059102 5.912225 5.494949 4.668970 4.131051 3.584988 6.581769 6.620877 1.392951 2.423679 0.000000 7.329217 2.730318 8.578480 7.861789 3.696340 6.122445 5.951976 4.252277 7.389970 9.353057 7.319169 8.763364 6.201801 9.624122 6.035295 5.455296 5.138199 4.440525 4.233258 5.191766 4.841056 2.406253 1.393194 2.789808 0.000000 8.398389 2.729933 9.781030 9.142370 3.644053 8.003405 7.890679 6.418970 8.722886 10.338359 9.002333 9.753733 7.324388 10.290659 7.024118 6.459397 5.838789 5.145700 4.756640 7.158586 6.943003 2.408810 2.798274 1.391072 2.421389 0.000000 8.400451 1.760932 9.708030 8.964969 4.150759 7.453101 7.245155 5.635483 8.549147 10.386143 8.605287 9.758413 7.274235 10.532805 7.065208 6.430842 6.021550 5.260849 5.004072 6.552721 6.155702 2.767029 2.408282 2.403131 1.390718 1.392424 0.000000 4.859183 12.965603 2.040243 2.956842 8.114008 5.366764 5.938352 7.395895 3.070522 1.093337 4.039132 2.189696 4.174906 2.161663 4.907247 5.039848 6.189125 6.292921 6.784366 6.370161 7.103432 9.091750 9.105829 10.298360 10.333276 11.398124 11.402892 0.000000 4.458005 10.734881 2.756027 2.476281 7.301422 2.084027 2.661222 4.257154 2.152538 3.733630 1.088513 3.656139 3.438312 5.085619 4.296201 4.187084 5.520184 5.430907 5.983755 3.324668 3.874881 7.781379 7.203284 9.136475 8.142626 9.893726 9.439815 3.935781 0.000000 2.909668 10.335407 2.462400 3.293279 6.493892 2.068132 3.313657 3.939296 2.147087 3.859395 1.088784 4.260020 2.943502 4.837464 3.212074 4.075954 4.437214 5.101315 5.232951 2.674347 4.148670 7.089375 6.592361 8.477660 7.645260 9.318771 8.941530 4.252881 1.782387 0.000000 5.952523 12.022423 3.179306 2.044655 7.726766 5.177131 5.198324 6.987336 3.163091 2.220231 4.275084 1.089502 4.060459 3.264482 5.262698 4.246347 6.338225 5.511237 6.439205 6.313386 6.334583 8.507547 8.486943 9.611093 9.580698 10.590828 10.566001 2.391821 4.082084 5.003249 0.000000 5.070066 10.799445 3.000444 2.084338 6.135751 4.914420 5.048479 6.387192 2.768457 2.192513 4.229400 1.097040 2.958120 2.603998 4.061455 2.960826 4.919619 4.047583 4.913291 5.770891 5.941092 7.014795 7.192750 8.054857 8.368284 9.121576 9.250227 3.019727 4.483328 4.896018 1.784993 0.000000 5.213176 12.862308 3.387874 4.129737 7.472355 6.699165 7.235767 8.350520 4.204571 2.159392 5.620393 2.860728 4.493028 1.094623 4.966665 5.079603 5.881633 5.977466 6.339864 7.441989 8.180345 8.641537 9.037605 9.641937 10.351429 10.883527 11.193428 2.517140 5.877713 5.831970 3.259141 2.745039 0.000000 3.725996 11.303955 2.707999 3.626832 5.791951 5.591346 6.252058 6.988219 3.258503 2.159358 4.707421 2.803313 3.059213 1.092672 3.292318 3.745974 4.120955 4.495857 4.660289 6.098597 7.014601 6.994641 7.412604 8.034748 8.761102 9.293613 9.604947 3.067967 5.265434 4.849501 3.682878 2.480259 1.776972 0.000000 3.952883 12.782088 2.707882 4.359752 7.265947 6.236582 7.072343 7.905790 3.874949 2.158887 5.056867 3.512296 4.187244 1.091352 4.268552 5.184850 5.296651 6.066075 6.114586 6.823075 7.978456 8.480331 8.803045 9.581880 10.158469 10.839772 11.088190 2.489103 5.441191 4.940123 4.170737 3.667941 1.773702 1.772701 0.000000 4.901754 8.331594 3.873751 2.327945 4.552631 3.368144 3.141190 4.150547 2.667480 4.048927 3.543491 2.996326 2.133128 4.667184 3.365262 1.081740 3.853255 2.141711 3.377237 3.959350 3.637680 5.023554 4.891165 6.137347 5.921842 6.988854 6.883830 4.958513 4.054893 4.402129 3.692822 2.652421 5.173639 4.149156 5.544652 0.000000 2.804140 7.874656 5.129172 5.845488 2.581952 5.068779 5.937182 4.945333 4.745339 5.929399 5.218604 6.204575 3.419145 5.629871 2.158710 3.853181 1.081416 3.391589 2.141063 4.395916 5.817578 3.646792 4.059107 4.749346 5.386624 5.922622 6.179095 6.906081 6.298423 5.004207 7.288340 5.875620 6.515076 4.741859 5.736890 4.934219 0.000000 5.620095 6.348418 5.774179 4.743936 2.663997 4.817739 4.632230 4.467460 4.672391 6.034508 5.402829 5.209667 3.420845 6.175531 3.861543 2.154580 3.393578 1.082529 2.147947 4.709558 4.393587 2.879537 3.132279 3.767219 4.146913 4.649189 4.795913 7.069356 6.158816 6.021727 5.978885 4.545641 6.667035 5.310737 6.956440 2.483764 4.279914 0.000000 3.228558 8.108883 4.474829 4.785797 5.037866 2.139081 3.239955 2.148439 3.663872 5.790863 2.846456 5.886133 3.320172 6.439726 3.032383 3.978445 3.496392 4.350194 4.113097 1.079109 3.154881 5.292212 4.555097 6.659007 5.472234 7.315473 6.796480 6.474232 3.759813 2.582454 6.770550 6.139333 7.460520 6.028171 6.612906 4.598613 3.856688 5.171899 0.000000 6.729417 6.755845 6.457936 5.089407 6.054291 3.132254 2.100327 2.154875 5.078580 7.250571 4.469317 6.407432 4.879931 8.221365 5.594121 4.325237 5.814237 4.590870 5.334728 3.137280 1.079193 5.626952 4.515971 6.695343 4.719000 6.835859 5.945582 7.914646 4.747552 5.198103 6.887442 6.519818 8.928039 7.810700 8.870438 4.086390 6.606842 4.593977 4.167135 0.000000 5.253051 4.871408 6.489879 5.990500 2.725014 4.213583 4.330858 2.674469 5.350539 7.352885 5.290765 6.913995 4.173064 7.672433 3.972144 3.670116 3.266976 2.893809 2.617939 3.278734 3.461771 2.167723 1.083098 3.412407 2.141092 3.881266 3.384595 8.314240 6.192368 5.562133 7.802082 6.628699 8.479890 6.870593 8.151836 4.310037 3.686002 3.086726 3.504361 3.788631 0.000000 7.550192 4.888474 8.986345 8.604757 2.552195 8.038158 8.131402 6.930830 8.141422 9.374063 8.737858 8.931423 6.629718 9.041951 6.189154 5.859567 4.897961 4.479147 3.861899 7.323380 7.467686 2.140832 3.396607 1.082879 3.872505 2.158731 3.393304 10.465001 9.694044 8.995465 9.819093 8.170239 9.551706 7.978431 9.547153 6.530331 4.901929 4.134454 7.339920 7.591706 4.298535 0.000000 7.621502 2.871472 8.769102 7.983029 4.582922 5.935433 5.673880 3.878883 7.528177 9.627463 7.247101 9.016957 6.500448 10.048590 6.419730 5.816294 5.691531 4.997454 4.909034 4.981963 4.444082 3.388211 2.147423 3.872145 1.082349 3.401849 2.151646 10.551010 7.992982 7.581018 9.790024 8.734497 10.813001 9.259416 10.576337 6.189439 5.976358 4.753244 5.344619 4.212943 2.458795 4.954835 0.000000 9.379619 2.865187 10.774265 10.116237 4.511277 9.074675 8.930910 7.486212 9.735313 11.274884 10.062399 10.669019 8.318916 11.160628 8.009805 7.419315 6.788058 6.079947 5.698117 8.240686 7.978028 3.393488 3.880573 2.152536 3.399728 1.082326 2.150285 12.344618 10.949901 10.385056 11.487677 9.982764 11.704658 10.140617 11.717242 7.919739 6.821313 5.515044 8.390270 7.815435 4.963521 2.497891 4.292549 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403344 0.0893367 0.0816075 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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2751.2340174521 44 44 44 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 -0.0539732216 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2754.7412407880 44 44 44 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 -0.0543750172 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2758.6169294414 44 44 44 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 -0.0546780257 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2756.0325486879 44 44 44 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 -0.0543849895 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2756.8515198555 44 44 44 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 -0.0544259391 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.5083105168 44 44 44 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 -0.0544470324 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.6534266903 44 44 44 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 -0.0544449073 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.6224301199 44 44 44 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 -0.0544275728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.3622609426 44 44 44 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 -0.0543934962 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.1563471458 44 44 44 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 -0.0543241227 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.4231793815 44 44 44 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 -0.0542839058 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2759.0877051353 44 44 44 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 -0.0541909299 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2771.9887017627 44 44 44 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 -0.0546554434 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2769.8034498215 44 44 44 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 -0.0545205791 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2782.0769155006 44 44 44 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 -0.0553048221 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2804.2154640558 44 44 44 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 -0.0569459366 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5535289370 44 44 44 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 -0.0565515927 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.3032214731 44 44 44 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 -0.0571444149 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.0662752691 44 44 44 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 -0.0567625692 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2811.6846313100 44 44 44 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 -0.0573088659 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.0947026019 44 44 44 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 -0.0569147429 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2807.9723069000 44 44 44 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 -0.0569915228 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.0070882487 44 44 44 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 -0.0571487991 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2811.6094394906 44 44 44 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 -0.0572640290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2814.1123348642 44 44 44 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 -0.0574675670 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2816.6451153684 44 44 44 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 -0.0577028651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2811.9873200700 44 44 44 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 -0.0572900904 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2816.1889438963 44 44 44 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 -0.0576773975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2813.6088318398 44 44 44 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 -0.0574555369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.7865715222 44 44 44 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 -0.0577015905 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2813.7282475325 44 44 44 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 -0.0574984486 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.4889497588 44 44 44 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 -0.0576876166 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.3242976077 44 44 44 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 -0.0576703241 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.5288843732 44 44 44 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 -0.0576916889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.5781120119 44 44 44 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 -0.0576914101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.5427683473 44 44 44 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 -0.0576909354 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.5371886169 44 44 44 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 -0.0576912385 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= 712 RedAO= T EigKep= 2.13D-06 NBF= 712 NBsUse= 707 1.00D-06 EigRej= 9.99D-07 NBFU= 707 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= 725 724 724 724 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32711215759 -2044.56288556393 -0.235773406346 -2044.88346500117 -0.320579437238 -2044.91416111862 -0.030696117444 -2044.93537562003 -0.021214501409 -2044.93616857181 -0.000792951782 -2044.93633815765 -0.000169585839 -2044.93635124221 -0.000013084562 -2044.93635219610 -0.000000953889 -2044.93635241010 -0.000000214002 -2044.93635242323 -0.000000013131 -2044.93635242480 -0.000000001568 -2044.93635242529 -0.000000000491 -2044.93635242496 0.000000000333 -2044.93635242525 -0.000000000296 -2044.93635242509 0.000000000168 -2044.93635242509 0.000000000000 -2044.93635243 17 2.039055912511e+03 -1.037059805282e+04 3.505504116258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 8.08027480e-02 -1.48471026e+00 -1.55167796e-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 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 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 0.008199876 -0.002708025 0.012225256 -0.010938484 -0.002304951 -0.009450553 0.009477815 -0.002621366 0.012390756 0.001758742 0.010725145 -0.011699867 -0.002886760 0.001582089 0.012092592 0.006154566 -0.007136055 0.007184348 0.007441602 -0.000431660 -0.017401208 -0.011271680 0.009811281 0.004402556 -0.005611983 0.008126145 0.005854280 0.002671716 -0.009891606 -0.006629595 0.008174582 -0.001741034 0.003307512 0.000170042 -0.009186761 -0.008206182 -0.001437701 -0.000445018 -0.001150687 -0.002172125 -0.004086232 0.001853398 -0.003712640 0.000795077 -0.003038611 0.000067076 0.001283430 -0.005337894 -0.001882368 -0.000948088 0.004441608 -0.002199334 0.002396229 -0.004656425 0.006634747 -0.001190849 -0.001286586 -0.000515676 -0.005231383 0.016621816 -0.007270472 0.012563809 -0.010950650 -0.005075551 -0.000105401 -0.005680638 -0.001021795 0.003936408 0.003423322 0.003167066 -0.004322877 0.000259784 -0.003639529 0.004219438 0.000431574 0.001152087 -0.004634077 -0.002867188 0.004731841 0.000976911 0.004179166 0.000429757 0.001061523 0.000551745 -0.000585996 -0.001548187 -0.001719911 -0.001013040 -0.001629577 0.000016007 0.000586442 0.001016569 -0.000092730 -0.000963199 0.000896967 0.000981903 0.000305238 -0.001240884 -0.002165220 -0.001102033 0.001660033 0.000363654 0.001239668 0.000263366 0.001686533 0.002009118 -0.000042783 -0.000256437 -0.000817811 0.000030597 -0.000045146 -0.001171952 -0.000450531 0.000569673 0.000206881 -0.000402625 -0.000157867 -0.000114649 0.000338577 -0.000516562 0.001202812 0.000297188 0.000919687 0.001156467 0.000643491 0.000832785 -0.001060603 0.000410880 -0.000435999 -0.000472757 -0.000735181 -0.000843998 0.017401208 0.005104129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94364112681 -2044.94364239811 -0.000001271301 -2044.94364240124 -0.000000003125 -2044.94364240921 -0.000000007973 -2044.94364240956 -0.000000000351 -2044.94364240980 -0.000000000243 -2044.94364240961 0.000000000195 -2044.94364240983 -0.000000000219 -2044.94364241002 -0.000000000196 -2044.94364241 9 2.038247747192e+03 -1.043895064463e+04 3.540279757646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT282829.100S Mon Jul 5 18:44:27 2021 1.59525986e+00 -9.40783309e-01 -5.76835676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9436424 3.005E-9 8.788E-6 0.7100878,-0.6300505,-0.0800373,0.2522849,-1.394795,5.2319947 C01 [X(C19H17Cl2N3O3)] 1.4389179 -1.2913711 -0.1566613 0.000002131 -0.000001362 0.000000596 0.000004979 0.000000562 0.000004527 0.000006212 0.000013548 0.000012778 0.000015360 0.000000137 -0.000023107 0.000010646 0.000024782 -0.000016038 0.000024739 -0.000001652 0.000011442 -0.000010990 -0.000004113 0.000006894 -0.000003266 -0.000011676 -0.000004413 0.000004494 -0.000028055 -0.000003594 -0.000011662 0.000004639 0.000015390 -0.000001520 -0.000002367 0.000006488 -0.000013751 0.000004646 -0.000007767 -0.000001144 -0.000004040 -0.000002251 0.000004318 0.000003059 -0.000000693 -0.000002610 -0.000007243 0.000007721 0.000008041 -0.000006237 0.000000746 0.000009504 0.000009801 -0.000000433 -0.000003840 -0.000001474 0.000001511 -0.000031025 -0.000004670 0.000002803 0.000000887 0.000003733 0.000004527 -0.000006821 0.000020693 -0.000019400 0.000014966 -0.000008300 0.000026402 0.000008015 -0.000006445 -0.000009213 0.000000481 0.000003802 -0.000010808 0.000001131 -0.000009929 0.000017646 -0.000001733 -0.000000275 0.000012052 -0.000004550 -0.000001108 -0.000027488 -0.000002681 0.000002771 0.000009181 -0.000000486 0.000001041 -0.000001677 0.000001441 -0.000003189 -0.000000223 -0.000006508 0.000001476 -0.000001357 -0.000004307 0.000000051 0.000000993 0.000000065 -0.000003486 -0.000001139 -0.000004350 0.000005015 0.000000884 -0.000000165 -0.000001391 -0.000000625 0.000000076 -0.000001838 -0.000001504 -0.000001474 -0.000000968 -0.000000462 -0.000002927 0.000002653 -0.000002105 0.000002108 0.000000529 -0.000000944 -0.000001617 -0.000000323 -0.000000563 -0.000004288 0.000001630 -0.000002344 -0.000001501 0.000000960 -0.000000092 0.000003071 0.000005127 -0.000003937 0.000000552 -0.000000515 -0.000000401 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES28 PAULAPLA Optimization difenoconazole_RR CONF54 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF54 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 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 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 5.6000000 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 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/difenoconazole_RR/gas/CONF54/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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7609 1.4149 1.4432 1.4136 1.4288 1.3778 1.3861 1.3591 1.4505 1.3529 1.3215 1.3205 1.3647 1.5467 1.5378 1.5454 1.5201 1.0933 1.0885 1.0888 1.0895 1.097 1.3992 1.4006 1.0946 1.0927 1.0914 1.3927 1.3865 1.0817 1.3884 1.0814 1.3923 1.0825 1.0791 1.0792 1.3949 1.393 1.3932 1.0831 1.3911 1.0829 1.3907 1.0823 1.3924 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -29.7075 -145.605 91.7997 10.2994 -112.5414 127.2153 37.7983 152.3042 -85.3643 -30.5056 -151.6256 88.798 123.184 -57.8244 -27.3127 155.5045 170.2213 0.8889 -76.0994 44.7282 164.5063 91.0941 -148.0783 -28.3001 -0.8473 178.8091 -169.2956 10.3607 -0.6768 178.9852 0.4 -179.2391 0.1927 -179.4634 -160.9408 77.5402 -41.3306 85.7182 -35.8008 -154.6716 -36.6871 -158.206 82.9232 48.5931 -140.2728 166.8465 -22.0194 -71.8729 99.2612 12.3059 129.4015 -106.6734 132.9794 -109.925 14.0001 -101.2212 15.8744 139.7995 -179.8794 60.0207 -59.9986 63.8323 -56.2677 -176.2869 -62.2069 177.6931 57.6739 -4.684 170.9438 -175.9026 -0.2748 -171.3703 6.1956 0.3686 177.9345 174.9946 -2.4828 -0.8796 -178.3569 0.6917 178.2963 -176.8275 0.7771 -179.0267 1.9717 -1.5159 179.4825 179.1588 -1.8777 1.5264 -179.5101 -177.527 2.6431 -0.4669 179.7033 177.4317 -2.4678 0.1849 -179.7146 0.3454 179.8861 -179.8207 -0.28 0.2168 179.9292 -179.8855 -0.1732 -179.917 0.0544 0.5451 -179.4834 179.6339 -0.3376 -0.0794 179.949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00097 0.00275 0.00399 0.00642 0.00870 0.01046 0.01460 0.01599 0.01719 0.01760 0.01803 0.01820 0.01890 0.02070 0.02212 0.02339 0.02371 0.02446 0.02505 0.02542 0.02697 0.02712 0.02853 0.02945 0.03318 0.03630 0.03665 0.03839 0.04077 0.04251 0.04443 0.04466 0.04804 0.04935 0.05195 0.05688 0.05888 0.06198 0.06836 0.07268 0.08146 0.08599 0.09326 0.10489 0.10896 0.10903 0.10930 0.11271 0.11393 0.11530 0.11653 0.11691 0.11809 0.12249 0.12275 0.12348 0.12455 0.14107 0.14999 0.15553 0.16008 0.16020 0.17496 0.17720 0.18103 0.18200 0.19178 0.19429 0.19665 0.21050 0.21430 0.21521 0.21811 0.23183 0.23333 0.24162 0.24765 0.25002 0.25234 0.25916 0.26222 0.27334 0.28378 0.29150 0.29990 0.31479 0.31729 0.32485 0.32846 0.33150 0.33474 0.33622 0.34030 0.34342 0.34533 0.34769 0.35010 0.35845 0.35942 0.36120 0.36192 0.36232 0.36253 0.36510 0.36584 0.36946 0.37050 0.37390 0.38435 0.40431 0.41199 0.41267 0.43030 0.44710 0.45483 0.46022 0.46541 0.46720 0.47223 0.49572 0.50971 0.51327 0.52259 0.54336 0.59982 Angle between quadratic step and forces= 79.99 degrees. 1 2 3 0.00253141 0.00000627 0.00000000 0.00000144 0.00000002 0.00000002 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33314 3.32768 2.67373 2.72730 2.67140 2.70010 2.60369 2.61927 2.56830 2.74113 2.55663 2.49724 2.49534 2.57882 2.92290 2.90605 2.92032 2.87264 2.06611 2.05699 2.05750 2.05886 2.07310 2.64402 2.64677 2.06854 2.06485 2.06236 2.63191 2.62002 2.04419 2.62376 2.04358 2.63114 2.04568 2.03922 2.03938 2.63604 2.63230 2.63275 2.04676 2.62874 2.04634 2.62808 2.04534 2.63130 2.04530 1.89108 1.84333 2.06724 2.12154 1.90937 2.23451 1.79027 1.79136 1.83663 1.86782 1.98119 1.90295 1.93645 1.93432 1.80292 1.93733 1.85481 1.99354 1.93738 1.92939 1.97333 1.91117 1.88881 1.88984 1.88226 1.91802 1.81831 1.88156 1.92910 1.98468 1.93742 1.91013 2.16402 2.06370 2.04562 1.92490 1.92688 1.92761 1.89653 1.89309 1.89400 2.13036 2.02643 2.12405 2.13213 2.05791 2.09236 2.08193 2.11161 2.08881 2.07694 2.11265 2.09284 2.05613 2.12173 2.10519 1.92696 2.14290 2.21330 2.00668 2.12473 2.15176 2.14482 2.02949 2.10782 2.08250 2.12106 2.07962 2.09120 2.07984 2.11214 2.09058 2.09097 2.10161 2.08374 2.10259 2.09685 2.08750 2.08520 2.11049 -0.51849 -2.54129 1.60221 0.17976 -1.96422 2.22033 0.65970 2.65821 -1.48989 -0.53242 -2.64637 1.54982 2.14997 -1.00923 -0.47670 2.71407 2.97092 0.01551 -1.32819 0.78065 2.87118 1.58989 -2.58445 -0.49393 -0.01479 3.12081 -2.95477 0.18083 -0.01181 3.12388 0.00698 -3.12831 0.00336 -3.13223 -2.80895 1.35333 -0.72135 1.49606 -0.62484 -2.69953 -0.64031 -2.76122 1.44728 0.84811 -2.44822 2.91202 -0.38431 -1.25442 1.73244 0.21478 2.25848 -1.86180 2.32093 -1.91855 0.24435 -1.76664 0.27706 2.43996 -3.13949 1.04756 -1.04717 1.11408 -0.98206 -3.07679 -1.08572 3.10133 1.00660 -0.08175 2.98353 -3.07008 -0.00480 -2.99098 0.10813 0.00643 3.10554 3.05423 -0.04333 -0.01535 -3.11291 0.01207 3.11186 -3.08622 0.01356 -3.12461 0.03441 -0.02646 3.13256 3.12691 -0.03277 0.02664 -3.13304 -3.09843 0.04613 -0.00815 3.13641 3.09677 -0.04307 0.00323 -3.13661 0.00603 3.13960 -3.13846 -0.00489 0.00378 3.14036 -3.13960 -0.00302 -3.14014 0.00095 0.00951 -3.13258 3.13520 -0.00589 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0.00000 0.00000 -0.00005 -0.00007 -0.00003 0.00006 -0.00003 -0.00016 -0.00005 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00015 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00005 0.00002 0.00003 -0.00000 0.00005 0.00002 -0.00003 -0.00000 -0.00020 -0.00014 0.00008 -0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00010 0.00012 0.00005 0.00000 -0.00003 0.00000 0.00008 -0.00010 -0.00010 0.00009 0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00006 0.00005 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00000 -0.00007 0.00007 -0.00016 0.00022 -0.00005 0.00002 -0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00019 0.00017 0.00002 -0.00002 -0.00004 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00004 -0.00001 -0.00097 -0.00096 -0.00092 0.00098 0.00106 0.00104 0.00051 0.00040 0.00039 0.00015 0.00009 0.00011 0.00412 0.00402 -0.00322 -0.00322 -0.00018 0.00004 -0.00028 -0.00028 -0.00027 -0.00054 -0.00054 -0.00053 0.00002 0.00000 0.00025 0.00024 -0.00008 -0.00001 -0.00006 -0.00004 0.00009 0.00002 -0.00030 -0.00027 -0.00026 -0.00023 -0.00021 -0.00019 -0.00024 -0.00022 -0.00021 -0.00002 -0.00036 0.00002 -0.00032 0.00006 -0.00028 -0.00066 -0.00064 -0.00063 -0.00061 -0.00060 -0.00059 -0.00059 -0.00057 -0.00056 -0.00034 -0.00030 -0.00030 -0.00033 -0.00029 -0.00029 -0.00039 -0.00035 -0.00035 -0.00053 -0.00060 -0.00019 -0.00026 0.00054 0.00042 0.00023 0.00011 0.00001 0.00001 0.00007 0.00008 -0.00001 -0.00014 0.00011 -0.00003 0.00007 0.00016 0.00007 0.00016 -0.00009 -0.00020 0.00005 -0.00006 0.00002 0.00000 0.00002 -0.00000 -0.00007 -0.00001 -0.00006 -0.00000 -0.00010 0.00004 -0.00008 0.00006 0.00017 0.00003 0.00011 -0.00003 -0.00004 0.00021 -0.00017 0.00008 0.00000 -0.00024 0.00014 -0.00011 0.00000 -0.00005 -0.00007 -0.00003 0.00006 -0.00003 -0.00016 -0.00005 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00015 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00005 0.00002 0.00003 -0.00000 0.00005 0.00002 -0.00003 -0.00000 -0.00020 -0.00014 0.00008 -0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00010 0.00012 0.00005 0.00000 -0.00003 0.00000 0.00008 -0.00010 -0.00010 0.00009 0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00006 0.00005 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00000 -0.00007 0.00007 -0.00016 0.00022 -0.00005 0.00002 -0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00019 0.00017 0.00002 -0.00002 -0.00004 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00004 -0.00001 -0.00097 -0.00096 -0.00092 0.00098 0.00106 0.00104 0.00051 0.00040 0.00039 0.00015 0.00009 0.00011 0.00412 0.00402 -0.00322 -0.00322 -0.00018 0.00004 -0.00028 -0.00028 -0.00027 -0.00054 -0.00054 -0.00053 0.00002 0.00000 0.00025 0.00024 -0.00008 -0.00001 -0.00006 -0.00004 0.00009 0.00002 -0.00030 -0.00027 -0.00026 -0.00023 -0.00021 -0.00019 -0.00024 -0.00022 -0.00021 -0.00002 -0.00036 0.00002 -0.00032 0.00006 -0.00028 -0.00066 -0.00064 -0.00063 -0.00061 -0.00060 -0.00059 -0.00059 -0.00057 -0.00056 -0.00034 -0.00030 -0.00030 -0.00033 -0.00029 -0.00029 -0.00039 -0.00035 -0.00035 -0.00053 -0.00060 -0.00019 -0.00026 0.00054 0.00042 0.00023 0.00011 0.00001 0.00001 0.00007 0.00008 -0.00001 -0.00014 0.00011 -0.00003 0.00007 0.00016 0.00007 0.00016 -0.00009 -0.00020 0.00005 -0.00006 0.00002 0.00000 0.00002 -0.00000 -0.00007 -0.00001 -0.00006 -0.00000 -0.00010 0.00004 -0.00008 0.00006 0.00017 0.00003 0.00011 -0.00003 -0.00004 0.00021 -0.00017 0.00008 0.00000 -0.00024 0.00014 -0.00011 3.33314 3.32763 2.67366 2.72727 2.67146 2.70007 2.60353 2.61921 2.56833 2.74113 2.55664 2.49723 2.49534 2.57885 2.92291 2.90603 2.92047 2.87264 2.06609 2.05699 2.05751 2.05885 2.07311 2.64404 2.64676 2.06855 2.06486 2.06235 2.63188 2.62001 2.04420 2.62381 2.04358 2.63118 2.04568 2.03922 2.03938 2.63604 2.63226 2.63270 2.04678 2.62878 2.04634 2.62813 2.04536 2.63127 2.04530 1.89089 1.84320 2.06732 2.12153 1.90933 2.23452 1.79031 1.79138 1.83659 1.86772 1.98131 1.90299 1.93646 1.93428 1.80292 1.93741 1.85472 1.99344 1.93747 1.92941 1.97337 1.91114 1.88885 1.88985 1.88221 1.91803 1.81832 1.88154 1.92909 1.98474 1.93739 1.91013 2.16404 2.06366 2.04560 1.92490 1.92683 1.92765 1.89653 1.89310 1.89401 2.13037 2.02643 2.12405 2.13217 2.05792 2.09231 2.08197 2.11162 2.08877 2.07693 2.11258 2.09291 2.05596 2.12195 2.10514 1.92698 2.14289 2.21330 2.00664 2.12476 2.15176 2.14463 2.02966 2.10784 2.08248 2.12102 2.07968 2.09121 2.07986 2.11212 2.09060 2.09100 2.10156 2.08372 2.10259 2.09687 2.08746 2.08524 2.11048 -0.51946 -2.54225 1.60129 0.18074 -1.96316 2.22137 0.66022 2.65861 -1.48949 -0.53227 -2.64628 1.54993 2.15409 -1.00521 -0.47992 2.71085 2.97074 0.01555 -1.32846 0.78038 2.87091 1.58935 -2.58499 -0.49446 -0.01477 3.12081 -2.95451 0.18107 -0.01189 3.12387 0.00692 -3.12836 0.00345 -3.13221 -2.80925 1.35306 -0.72162 1.49583 -0.62505 -2.69972 -0.64055 -2.76144 1.44708 0.84809 -2.44858 2.91204 -0.38463 -1.25436 1.73216 0.21412 2.25784 -1.86243 2.32032 -1.91915 0.24376 -1.76723 0.27649 2.43940 -3.13983 1.04726 -1.04747 1.11375 -0.98234 -3.07707 -1.08611 3.10098 1.00625 -0.08228 2.98294 -3.07027 -0.00506 -2.99044 0.10856 0.00666 3.10566 3.05424 -0.04332 -0.01528 -3.11284 0.01207 3.11171 -3.08611 0.01354 -3.12454 0.03458 -0.02639 3.13272 3.12682 -0.03297 0.02669 -3.13310 -3.09841 0.04613 -0.00813 3.13641 3.09670 -0.04308 0.00317 -3.13662 0.00593 3.13964 -3.13854 -0.00483 0.00395 3.14039 -3.13948 -0.00305 -3.14018 0.00116 0.00934 -3.13250 3.13521 -0.00614 -0.00124 3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.015836 0.002532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.932454e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.5371886169 44 44 44 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 -0.0576912385 0.000000 10.016831 0.000000 3.016145 11.270893 0.000000 4.576097 10.400600 2.247483 0.000000 5.044564 5.911391 6.511108 6.355064 0.000000 4.058083 8.713686 3.663485 3.152178 5.750130 0.000000 5.282262 8.364602 4.512884 3.284655 6.078114 1.359087 0.000000 5.038607 6.730399 5.582311 4.966134 5.021897 2.195413 2.265256 0.000000 3.204658 10.052439 1.414878 1.413644 5.710323 2.500866 3.199198 4.357907 0.000000 4.135903 11.975477 1.443224 2.347690 7.037110 4.781238 5.369099 6.666511 2.317448 0.000000 3.503619 9.973806 2.382284 2.411787 6.301988 1.450542 2.452461 3.597733 1.546731 3.577553 0.000000 4.924690 11.273480 2.344608 1.428833 6.751536 4.491885 4.693980 6.248451 2.264365 1.545369 3.591211 0.000000 2.772847 8.866556 2.470414 2.432674 4.184533 2.802788 3.468706 3.936083 1.537816 3.185990 2.539440 3.024959 0.000000 4.136541 12.206826 2.442580 3.578421 6.811071 5.815522 6.485433 7.466031 3.346704 1.520134 4.720782 2.574204 3.627718 0.000000 1.763823 8.721677 3.059150 3.748959 3.643999 3.447764 4.376812 4.173677 2.593879 3.939654 3.260192 4.185331 1.399154 4.000749 0.000000 4.044237 7.990725 3.648790 2.750951 3.668227 3.243582 3.387467 3.860628 2.522890 4.031448 3.428116 3.346811 1.400610 4.429215 2.389812 0.000000 2.685654 7.731520 4.426081 4.865134 2.368747 4.301363 5.066247 4.348423 3.867602 5.170968 4.461653 5.267783 2.438294 5.015575 1.392748 2.771997 0.000000 4.538919 6.892540 4.854257 4.133890 2.417739 4.135295 4.228652 4.045437 3.817445 5.239676 4.583989 4.620013 2.439544 5.366254 2.779227 1.386457 2.415694 0.000000 3.988492 6.734696 5.160029 5.009059 1.377813 4.574037 4.982206 4.263171 4.334299 5.716610 4.993900 5.442635 2.807261 5.620477 2.399862 2.394290 1.388436 1.392340 0.000000 3.892728 7.803864 4.474669 4.273079 5.098296 1.352908 2.213350 1.320475 3.401556 5.684941 2.520389 5.512153 3.157554 6.491125 3.306997 3.540663 3.809579 4.015252 4.113289 0.000000 5.706614 7.163789 5.529345 4.406324 5.636772 2.091758 1.321480 1.364655 4.185589 6.436410 3.481645 5.758017 4.027935 7.402456 4.684573 3.719144 5.035522 4.140820 4.768449 2.096289 0.000000 6.028892 4.527953 7.431502 7.010554 1.386056 6.002993 6.125475 4.796750 6.453010 8.031410 6.826883 7.590054 5.003215 7.975546 4.621341 4.300141 3.441649 3.001394 2.374603 5.219815 5.412140 0.000000 6.038058 4.028272 7.343343 6.788280 2.442694 5.256278 5.278681 3.694083 6.225926 8.101668 6.302375 7.606555 4.941219 8.294250 4.693756 4.272274 3.755238 3.214010 2.856006 4.361072 4.368245 1.394931 0.000000 7.301063 4.023409 8.718445 8.236328 2.360341 7.362114 7.395078 6.063577 7.761263 9.221457 8.197513 8.727876 6.292491 9.059102 5.912225 5.494949 4.668970 4.131051 3.584988 6.581769 6.620877 1.392951 2.423679 0.000000 7.329217 2.730318 8.578480 7.861789 3.696340 6.122445 5.951976 4.252277 7.389970 9.353057 7.319169 8.763364 6.201801 9.624122 6.035295 5.455296 5.138199 4.440525 4.233258 5.191766 4.841056 2.406253 1.393194 2.789808 0.000000 8.398389 2.729933 9.781030 9.142370 3.644053 8.003405 7.890679 6.418970 8.722886 10.338359 9.002333 9.753733 7.324388 10.290659 7.024118 6.459397 5.838789 5.145700 4.756640 7.158586 6.943003 2.408810 2.798274 1.391072 2.421389 0.000000 8.400451 1.760932 9.708030 8.964969 4.150759 7.453101 7.245155 5.635483 8.549147 10.386143 8.605287 9.758413 7.274235 10.532805 7.065208 6.430842 6.021550 5.260849 5.004072 6.552721 6.155702 2.767029 2.408282 2.403131 1.390718 1.392424 0.000000 4.859183 12.965603 2.040243 2.956842 8.114008 5.366764 5.938352 7.395895 3.070522 1.093337 4.039132 2.189696 4.174906 2.161663 4.907247 5.039848 6.189125 6.292921 6.784366 6.370161 7.103432 9.091750 9.105829 10.298360 10.333276 11.398124 11.402892 0.000000 4.458005 10.734881 2.756027 2.476281 7.301422 2.084027 2.661222 4.257154 2.152538 3.733630 1.088513 3.656139 3.438312 5.085619 4.296201 4.187084 5.520184 5.430907 5.983755 3.324668 3.874881 7.781379 7.203284 9.136475 8.142626 9.893726 9.439815 3.935781 0.000000 2.909668 10.335407 2.462400 3.293279 6.493892 2.068132 3.313657 3.939296 2.147087 3.859395 1.088784 4.260020 2.943502 4.837464 3.212074 4.075954 4.437214 5.101315 5.232951 2.674347 4.148670 7.089375 6.592361 8.477660 7.645260 9.318771 8.941530 4.252881 1.782387 0.000000 5.952523 12.022423 3.179306 2.044655 7.726766 5.177131 5.198324 6.987336 3.163091 2.220231 4.275084 1.089502 4.060459 3.264482 5.262698 4.246347 6.338225 5.511237 6.439205 6.313386 6.334583 8.507547 8.486943 9.611093 9.580698 10.590828 10.566001 2.391821 4.082084 5.003249 0.000000 5.070066 10.799445 3.000444 2.084338 6.135751 4.914420 5.048479 6.387192 2.768457 2.192513 4.229400 1.097040 2.958120 2.603998 4.061455 2.960826 4.919619 4.047583 4.913291 5.770891 5.941092 7.014795 7.192750 8.054857 8.368284 9.121576 9.250227 3.019727 4.483328 4.896018 1.784993 0.000000 5.213176 12.862308 3.387874 4.129737 7.472355 6.699165 7.235767 8.350520 4.204571 2.159392 5.620393 2.860728 4.493028 1.094623 4.966665 5.079603 5.881633 5.977466 6.339864 7.441989 8.180345 8.641537 9.037605 9.641937 10.351429 10.883527 11.193428 2.517140 5.877713 5.831970 3.259141 2.745039 0.000000 3.725996 11.303955 2.707999 3.626832 5.791951 5.591346 6.252058 6.988219 3.258503 2.159358 4.707421 2.803313 3.059213 1.092672 3.292318 3.745974 4.120955 4.495857 4.660289 6.098597 7.014601 6.994641 7.412604 8.034748 8.761102 9.293613 9.604947 3.067967 5.265434 4.849501 3.682878 2.480259 1.776972 0.000000 3.952883 12.782088 2.707882 4.359752 7.265947 6.236582 7.072343 7.905790 3.874949 2.158887 5.056867 3.512296 4.187244 1.091352 4.268552 5.184850 5.296651 6.066075 6.114586 6.823075 7.978456 8.480331 8.803045 9.581880 10.158469 10.839772 11.088190 2.489103 5.441191 4.940123 4.170737 3.667941 1.773702 1.772701 0.000000 4.901754 8.331594 3.873751 2.327945 4.552631 3.368144 3.141190 4.150547 2.667480 4.048927 3.543491 2.996326 2.133128 4.667184 3.365262 1.081740 3.853255 2.141711 3.377237 3.959350 3.637680 5.023554 4.891165 6.137347 5.921842 6.988854 6.883830 4.958513 4.054893 4.402129 3.692822 2.652421 5.173639 4.149156 5.544652 0.000000 2.804140 7.874656 5.129172 5.845488 2.581952 5.068779 5.937182 4.945333 4.745339 5.929399 5.218604 6.204575 3.419145 5.629871 2.158710 3.853181 1.081416 3.391589 2.141063 4.395916 5.817578 3.646792 4.059107 4.749346 5.386624 5.922622 6.179095 6.906081 6.298423 5.004207 7.288340 5.875620 6.515076 4.741859 5.736890 4.934219 0.000000 5.620095 6.348418 5.774179 4.743936 2.663997 4.817739 4.632230 4.467460 4.672391 6.034508 5.402829 5.209667 3.420845 6.175531 3.861543 2.154580 3.393578 1.082529 2.147947 4.709558 4.393587 2.879537 3.132279 3.767219 4.146913 4.649189 4.795913 7.069356 6.158816 6.021727 5.978885 4.545641 6.667035 5.310737 6.956440 2.483764 4.279914 0.000000 3.228558 8.108883 4.474829 4.785797 5.037866 2.139081 3.239955 2.148439 3.663872 5.790863 2.846456 5.886133 3.320172 6.439726 3.032383 3.978445 3.496392 4.350194 4.113097 1.079109 3.154881 5.292212 4.555097 6.659007 5.472234 7.315473 6.796480 6.474232 3.759813 2.582454 6.770550 6.139333 7.460520 6.028171 6.612906 4.598613 3.856688 5.171899 0.000000 6.729417 6.755845 6.457936 5.089407 6.054291 3.132254 2.100327 2.154875 5.078580 7.250571 4.469317 6.407432 4.879931 8.221365 5.594121 4.325237 5.814237 4.590870 5.334728 3.137280 1.079193 5.626952 4.515971 6.695343 4.719000 6.835859 5.945582 7.914646 4.747552 5.198103 6.887442 6.519818 8.928039 7.810700 8.870438 4.086390 6.606842 4.593977 4.167135 0.000000 5.253051 4.871408 6.489879 5.990500 2.725014 4.213583 4.330858 2.674469 5.350539 7.352885 5.290765 6.913995 4.173064 7.672433 3.972144 3.670116 3.266976 2.893809 2.617939 3.278734 3.461771 2.167723 1.083098 3.412407 2.141092 3.881266 3.384595 8.314240 6.192368 5.562133 7.802082 6.628699 8.479890 6.870593 8.151836 4.310037 3.686002 3.086726 3.504361 3.788631 0.000000 7.550192 4.888474 8.986345 8.604757 2.552195 8.038158 8.131402 6.930830 8.141422 9.374063 8.737858 8.931423 6.629718 9.041951 6.189154 5.859567 4.897961 4.479147 3.861899 7.323380 7.467686 2.140832 3.396607 1.082879 3.872505 2.158731 3.393304 10.465001 9.694044 8.995465 9.819093 8.170239 9.551706 7.978431 9.547153 6.530331 4.901929 4.134454 7.339920 7.591706 4.298535 0.000000 7.621502 2.871472 8.769102 7.983029 4.582922 5.935433 5.673880 3.878883 7.528177 9.627463 7.247101 9.016957 6.500448 10.048590 6.419730 5.816294 5.691531 4.997454 4.909034 4.981963 4.444082 3.388211 2.147423 3.872145 1.082349 3.401849 2.151646 10.551010 7.992982 7.581018 9.790024 8.734497 10.813001 9.259416 10.576337 6.189439 5.976358 4.753244 5.344619 4.212943 2.458795 4.954835 0.000000 9.379619 2.865187 10.774265 10.116237 4.511277 9.074675 8.930910 7.486212 9.735313 11.274884 10.062399 10.669019 8.318916 11.160628 8.009805 7.419315 6.788058 6.079947 5.698117 8.240686 7.978028 3.393488 3.880573 2.152536 3.399728 1.082326 2.150285 12.344618 10.949901 10.385056 11.487677 9.982764 11.704658 10.140617 11.717242 7.919739 6.821313 5.515044 8.390270 7.815435 4.963521 2.497891 4.292549 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403344 0.0893367 0.0816075 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= 712 RedAO= T EigKep= 2.13D-06 NBF= 712 NBsUse= 707 1.00D-06 EigRej= 9.99D-07 NBFU= 707 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= 725 724 724 724 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94364240988 -2044.94364241 1 2.038247746689e+03 -1.043895064500e+04 3.540279758528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13631 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 760000000 NMat= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.91% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.32D-14 1.00D-09 XBig12= 3.52D+02 6.76D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.32D-14 1.00D-09 XBig12= 8.80D+01 1.35D+00. 132 vectors produced by pass 2 Test12= 6.32D-14 1.00D-09 XBig12= 9.38D-01 5.81D-02. 132 vectors produced by pass 3 Test12= 6.32D-14 1.00D-09 XBig12= 4.82D-03 5.50D-03. 132 vectors produced by pass 4 Test12= 6.32D-14 1.00D-09 XBig12= 1.33D-05 3.91D-04. 129 vectors produced by pass 5 Test12= 6.32D-14 1.00D-09 XBig12= 2.39D-08 1.14D-05. 58 vectors produced by pass 6 Test12= 6.32D-14 1.00D-09 XBig12= 3.22D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 6.32D-14 1.00D-09 XBig12= 4.15D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.019 -10.951 234.919 11.677 -6.784 212.938 492.727 -2.708 375.360 31.202 -23.806 372.966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93180.300S Mon Jul 5 20:21:43 2021 1.59525984e+00 -9.40782507e-01 -5.76836209e-01 3.67018569e+02 -1.09507868e+01 2.34918705e+02 1.16772170e+01 -6.78360169e+00 2.12937948e+02 -5.1949 -2.3318 -0.0018 -0.0017 -0.0008 1.5074 9.9899 26.7875 30.8769 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF54/ #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 difenoconazole_RR CONF54 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 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 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 5.6000000 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 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 739 A 712 A 712 1142 739 105 105 2815.5371886169 44 44 44 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 -0.0576912385 0.000000 10.016831 0.000000 3.016145 11.270893 0.000000 4.576097 10.400600 2.247483 0.000000 5.044564 5.911391 6.511108 6.355064 0.000000 4.058083 8.713686 3.663485 3.152178 5.750130 0.000000 5.282262 8.364602 4.512884 3.284655 6.078114 1.359087 0.000000 5.038607 6.730399 5.582311 4.966134 5.021897 2.195413 2.265256 0.000000 3.204658 10.052439 1.414878 1.413644 5.710323 2.500866 3.199198 4.357907 0.000000 4.135903 11.975477 1.443224 2.347690 7.037110 4.781238 5.369099 6.666511 2.317448 0.000000 3.503619 9.973806 2.382284 2.411787 6.301988 1.450542 2.452461 3.597733 1.546731 3.577553 0.000000 4.924690 11.273480 2.344608 1.428833 6.751536 4.491885 4.693980 6.248451 2.264365 1.545369 3.591211 0.000000 2.772847 8.866556 2.470414 2.432674 4.184533 2.802788 3.468706 3.936083 1.537816 3.185990 2.539440 3.024959 0.000000 4.136541 12.206826 2.442580 3.578421 6.811071 5.815522 6.485433 7.466031 3.346704 1.520134 4.720782 2.574204 3.627718 0.000000 1.763823 8.721677 3.059150 3.748959 3.643999 3.447764 4.376812 4.173677 2.593879 3.939654 3.260192 4.185331 1.399154 4.000749 0.000000 4.044237 7.990725 3.648790 2.750951 3.668227 3.243582 3.387467 3.860628 2.522890 4.031448 3.428116 3.346811 1.400610 4.429215 2.389812 0.000000 2.685654 7.731520 4.426081 4.865134 2.368747 4.301363 5.066247 4.348423 3.867602 5.170968 4.461653 5.267783 2.438294 5.015575 1.392748 2.771997 0.000000 4.538919 6.892540 4.854257 4.133890 2.417739 4.135295 4.228652 4.045437 3.817445 5.239676 4.583989 4.620013 2.439544 5.366254 2.779227 1.386457 2.415694 0.000000 3.988492 6.734696 5.160029 5.009059 1.377813 4.574037 4.982206 4.263171 4.334299 5.716610 4.993900 5.442635 2.807261 5.620477 2.399862 2.394290 1.388436 1.392340 0.000000 3.892728 7.803864 4.474669 4.273079 5.098296 1.352908 2.213350 1.320475 3.401556 5.684941 2.520389 5.512153 3.157554 6.491125 3.306997 3.540663 3.809579 4.015252 4.113289 0.000000 5.706614 7.163789 5.529345 4.406324 5.636772 2.091758 1.321480 1.364655 4.185589 6.436410 3.481645 5.758017 4.027935 7.402456 4.684573 3.719144 5.035522 4.140820 4.768449 2.096289 0.000000 6.028892 4.527953 7.431502 7.010554 1.386056 6.002993 6.125475 4.796750 6.453010 8.031410 6.826883 7.590054 5.003215 7.975546 4.621341 4.300141 3.441649 3.001394 2.374603 5.219815 5.412140 0.000000 6.038058 4.028272 7.343343 6.788280 2.442694 5.256278 5.278681 3.694083 6.225926 8.101668 6.302375 7.606555 4.941219 8.294250 4.693756 4.272274 3.755238 3.214010 2.856006 4.361072 4.368245 1.394931 0.000000 7.301063 4.023409 8.718445 8.236328 2.360341 7.362114 7.395078 6.063577 7.761263 9.221457 8.197513 8.727876 6.292491 9.059102 5.912225 5.494949 4.668970 4.131051 3.584988 6.581769 6.620877 1.392951 2.423679 0.000000 7.329217 2.730318 8.578480 7.861789 3.696340 6.122445 5.951976 4.252277 7.389970 9.353057 7.319169 8.763364 6.201801 9.624122 6.035295 5.455296 5.138199 4.440525 4.233258 5.191766 4.841056 2.406253 1.393194 2.789808 0.000000 8.398389 2.729933 9.781030 9.142370 3.644053 8.003405 7.890679 6.418970 8.722886 10.338359 9.002333 9.753733 7.324388 10.290659 7.024118 6.459397 5.838789 5.145700 4.756640 7.158586 6.943003 2.408810 2.798274 1.391072 2.421389 0.000000 8.400451 1.760932 9.708030 8.964969 4.150759 7.453101 7.245155 5.635483 8.549147 10.386143 8.605287 9.758413 7.274235 10.532805 7.065208 6.430842 6.021550 5.260849 5.004072 6.552721 6.155702 2.767029 2.408282 2.403131 1.390718 1.392424 0.000000 4.859183 12.965603 2.040243 2.956842 8.114008 5.366764 5.938352 7.395895 3.070522 1.093337 4.039132 2.189696 4.174906 2.161663 4.907247 5.039848 6.189125 6.292921 6.784366 6.370161 7.103432 9.091750 9.105829 10.298360 10.333276 11.398124 11.402892 0.000000 4.458005 10.734881 2.756027 2.476281 7.301422 2.084027 2.661222 4.257154 2.152538 3.733630 1.088513 3.656139 3.438312 5.085619 4.296201 4.187084 5.520184 5.430907 5.983755 3.324668 3.874881 7.781379 7.203284 9.136475 8.142626 9.893726 9.439815 3.935781 0.000000 2.909668 10.335407 2.462400 3.293279 6.493892 2.068132 3.313657 3.939296 2.147087 3.859395 1.088784 4.260020 2.943502 4.837464 3.212074 4.075954 4.437214 5.101315 5.232951 2.674347 4.148670 7.089375 6.592361 8.477660 7.645260 9.318771 8.941530 4.252881 1.782387 0.000000 5.952523 12.022423 3.179306 2.044655 7.726766 5.177131 5.198324 6.987336 3.163091 2.220231 4.275084 1.089502 4.060459 3.264482 5.262698 4.246347 6.338225 5.511237 6.439205 6.313386 6.334583 8.507547 8.486943 9.611093 9.580698 10.590828 10.566001 2.391821 4.082084 5.003249 0.000000 5.070066 10.799445 3.000444 2.084338 6.135751 4.914420 5.048479 6.387192 2.768457 2.192513 4.229400 1.097040 2.958120 2.603998 4.061455 2.960826 4.919619 4.047583 4.913291 5.770891 5.941092 7.014795 7.192750 8.054857 8.368284 9.121576 9.250227 3.019727 4.483328 4.896018 1.784993 0.000000 5.213176 12.862308 3.387874 4.129737 7.472355 6.699165 7.235767 8.350520 4.204571 2.159392 5.620393 2.860728 4.493028 1.094623 4.966665 5.079603 5.881633 5.977466 6.339864 7.441989 8.180345 8.641537 9.037605 9.641937 10.351429 10.883527 11.193428 2.517140 5.877713 5.831970 3.259141 2.745039 0.000000 3.725996 11.303955 2.707999 3.626832 5.791951 5.591346 6.252058 6.988219 3.258503 2.159358 4.707421 2.803313 3.059213 1.092672 3.292318 3.745974 4.120955 4.495857 4.660289 6.098597 7.014601 6.994641 7.412604 8.034748 8.761102 9.293613 9.604947 3.067967 5.265434 4.849501 3.682878 2.480259 1.776972 0.000000 3.952883 12.782088 2.707882 4.359752 7.265947 6.236582 7.072343 7.905790 3.874949 2.158887 5.056867 3.512296 4.187244 1.091352 4.268552 5.184850 5.296651 6.066075 6.114586 6.823075 7.978456 8.480331 8.803045 9.581880 10.158469 10.839772 11.088190 2.489103 5.441191 4.940123 4.170737 3.667941 1.773702 1.772701 0.000000 4.901754 8.331594 3.873751 2.327945 4.552631 3.368144 3.141190 4.150547 2.667480 4.048927 3.543491 2.996326 2.133128 4.667184 3.365262 1.081740 3.853255 2.141711 3.377237 3.959350 3.637680 5.023554 4.891165 6.137347 5.921842 6.988854 6.883830 4.958513 4.054893 4.402129 3.692822 2.652421 5.173639 4.149156 5.544652 0.000000 2.804140 7.874656 5.129172 5.845488 2.581952 5.068779 5.937182 4.945333 4.745339 5.929399 5.218604 6.204575 3.419145 5.629871 2.158710 3.853181 1.081416 3.391589 2.141063 4.395916 5.817578 3.646792 4.059107 4.749346 5.386624 5.922622 6.179095 6.906081 6.298423 5.004207 7.288340 5.875620 6.515076 4.741859 5.736890 4.934219 0.000000 5.620095 6.348418 5.774179 4.743936 2.663997 4.817739 4.632230 4.467460 4.672391 6.034508 5.402829 5.209667 3.420845 6.175531 3.861543 2.154580 3.393578 1.082529 2.147947 4.709558 4.393587 2.879537 3.132279 3.767219 4.146913 4.649189 4.795913 7.069356 6.158816 6.021727 5.978885 4.545641 6.667035 5.310737 6.956440 2.483764 4.279914 0.000000 3.228558 8.108883 4.474829 4.785797 5.037866 2.139081 3.239955 2.148439 3.663872 5.790863 2.846456 5.886133 3.320172 6.439726 3.032383 3.978445 3.496392 4.350194 4.113097 1.079109 3.154881 5.292212 4.555097 6.659007 5.472234 7.315473 6.796480 6.474232 3.759813 2.582454 6.770550 6.139333 7.460520 6.028171 6.612906 4.598613 3.856688 5.171899 0.000000 6.729417 6.755845 6.457936 5.089407 6.054291 3.132254 2.100327 2.154875 5.078580 7.250571 4.469317 6.407432 4.879931 8.221365 5.594121 4.325237 5.814237 4.590870 5.334728 3.137280 1.079193 5.626952 4.515971 6.695343 4.719000 6.835859 5.945582 7.914646 4.747552 5.198103 6.887442 6.519818 8.928039 7.810700 8.870438 4.086390 6.606842 4.593977 4.167135 0.000000 5.253051 4.871408 6.489879 5.990500 2.725014 4.213583 4.330858 2.674469 5.350539 7.352885 5.290765 6.913995 4.173064 7.672433 3.972144 3.670116 3.266976 2.893809 2.617939 3.278734 3.461771 2.167723 1.083098 3.412407 2.141092 3.881266 3.384595 8.314240 6.192368 5.562133 7.802082 6.628699 8.479890 6.870593 8.151836 4.310037 3.686002 3.086726 3.504361 3.788631 0.000000 7.550192 4.888474 8.986345 8.604757 2.552195 8.038158 8.131402 6.930830 8.141422 9.374063 8.737858 8.931423 6.629718 9.041951 6.189154 5.859567 4.897961 4.479147 3.861899 7.323380 7.467686 2.140832 3.396607 1.082879 3.872505 2.158731 3.393304 10.465001 9.694044 8.995465 9.819093 8.170239 9.551706 7.978431 9.547153 6.530331 4.901929 4.134454 7.339920 7.591706 4.298535 0.000000 7.621502 2.871472 8.769102 7.983029 4.582922 5.935433 5.673880 3.878883 7.528177 9.627463 7.247101 9.016957 6.500448 10.048590 6.419730 5.816294 5.691531 4.997454 4.909034 4.981963 4.444082 3.388211 2.147423 3.872145 1.082349 3.401849 2.151646 10.551010 7.992982 7.581018 9.790024 8.734497 10.813001 9.259416 10.576337 6.189439 5.976358 4.753244 5.344619 4.212943 2.458795 4.954835 0.000000 9.379619 2.865187 10.774265 10.116237 4.511277 9.074675 8.930910 7.486212 9.735313 11.274884 10.062399 10.669019 8.318916 11.160628 8.009805 7.419315 6.788058 6.079947 5.698117 8.240686 7.978028 3.393488 3.880573 2.152536 3.399728 1.082326 2.150285 12.344618 10.949901 10.385056 11.487677 9.982764 11.704658 10.140617 11.717242 7.919739 6.821313 5.515044 8.390270 7.815435 4.963521 2.497891 4.292549 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403344 0.0893367 0.0816075 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= 712 RedAO= T EigKep= 2.13D-06 NBF= 712 NBsUse= 707 1.00D-06 EigRej= 9.99D-07 NBFU= 707 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94364241001 -2044.94364241 1 2.038247747484e+03 -1.043895064519e+04 3.540279757916e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT569.700S Mon Jul 5 20:22:19 2021 GINC-CIBELES28 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9436424 RMSD=4.933e-09 Dipole=1.4389178,-1.2913717,-0.1566608 Quadrupole=0.7100908,-0.6300517,-0.0800392,0.2522887,-1.3947939,5.2319944 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0931663506 -0.7440939644 2.8570257168 0 -6.6927748585 1.8415026533 -1.1999220957 0 4.1540013989 -0.591840953 0.6600027048 0 3.5492598251 0.0444188178 -1.4089683697 0 -2.2621902078 -1.6868488327 0.492768262 0 1.9091725339 2.2540914416 0.128460119 0 1.6279934379 2.6935515133 -1.1265027481 0 -0.1935752906 2.8802790812 0.2070653256 0 3.138647167 0.0842116069 -0.0568574807 0 4.7391475332 -1.5849100394 -0.208509485 0 3.1429550365 1.5528002603 0.4285349962 0 4.1437484384 -1.2418138259 -1.5926883272 0 1.7452982762 -0.5438615382 0.1133826352 0 4.4196615036 -2.9895393664 0.2770325408 0 1.1884405223 -0.8885052123 1.3498139842 0 0.90871204 -0.6145380151 -1.0077044391 0 -0.1426219734 -1.2806398494 1.4691828944 0 -0.4197615414 -1.0001036253 -0.9141067626 0 -0.9449732298 -1.3141532981 0.3365476756 0 0.8045239917 2.3654040864 0.9015841028 0 0.3636932966 3.0644144518 -1.0249364138 0 -3.2504181419 -0.8135909675 0.0661806127 0 -3.0680561356 0.5682828489 0.0113990244 0 -4.4799866274 -1.3834381517 -0.2559191713 0 -4.1293838343 1.3814625456 -0.3801497646 0 -5.54010295 -0.5691789131 -0.640907762 0 -5.3551013186 0.8094808046 -0.7034921391 0 5.8181397548 -1.4092016108 -0.1915584259 0 3.9774583205 2.0665539741 -0.0453029711 0 3.2769457192 1.5466981534 1.5090253353 0 4.8903543839 -1.1541809695 -2.3813038166 0 3.3854074164 -1.9775204134 -1.8879017295 0 4.8704106781 -3.732802625 -0.3882384105 0 3.3388488978 -3.148728532 0.2979132363 0 4.8121955859 -3.1434012355 1.2836574638 0 1.3177273479 -0.3179374091 -1.9642060188 0 -0.568339501 -1.5192246265 2.4342234027 0 -1.0576045639 -1.0222120902 -1.7884841744 0 0.7820444351 2.0587996035 1.9359748341 0 -0.1733925073 3.485285066 -1.8610366825 0 -2.118812203 1.024737579 0.2637621696 0 -4.5940850673 -2.4588387402 -0.2000512809 0 -3.9971188065 2.4548190979 -0.42362638 0 -6.4996767116 -1.0008138051 -0.8945609389 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF54/ #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 difenoconazole_RR CONF54 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 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 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 5.6000000 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 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 739 A 712 A 712 1142 739 105 105 2815.5371886169 44 44 44 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 -0.0576912385 0.000000 10.016831 0.000000 3.016145 11.270893 0.000000 4.576097 10.400600 2.247483 0.000000 5.044564 5.911391 6.511108 6.355064 0.000000 4.058083 8.713686 3.663485 3.152178 5.750130 0.000000 5.282262 8.364602 4.512884 3.284655 6.078114 1.359087 0.000000 5.038607 6.730399 5.582311 4.966134 5.021897 2.195413 2.265256 0.000000 3.204658 10.052439 1.414878 1.413644 5.710323 2.500866 3.199198 4.357907 0.000000 4.135903 11.975477 1.443224 2.347690 7.037110 4.781238 5.369099 6.666511 2.317448 0.000000 3.503619 9.973806 2.382284 2.411787 6.301988 1.450542 2.452461 3.597733 1.546731 3.577553 0.000000 4.924690 11.273480 2.344608 1.428833 6.751536 4.491885 4.693980 6.248451 2.264365 1.545369 3.591211 0.000000 2.772847 8.866556 2.470414 2.432674 4.184533 2.802788 3.468706 3.936083 1.537816 3.185990 2.539440 3.024959 0.000000 4.136541 12.206826 2.442580 3.578421 6.811071 5.815522 6.485433 7.466031 3.346704 1.520134 4.720782 2.574204 3.627718 0.000000 1.763823 8.721677 3.059150 3.748959 3.643999 3.447764 4.376812 4.173677 2.593879 3.939654 3.260192 4.185331 1.399154 4.000749 0.000000 4.044237 7.990725 3.648790 2.750951 3.668227 3.243582 3.387467 3.860628 2.522890 4.031448 3.428116 3.346811 1.400610 4.429215 2.389812 0.000000 2.685654 7.731520 4.426081 4.865134 2.368747 4.301363 5.066247 4.348423 3.867602 5.170968 4.461653 5.267783 2.438294 5.015575 1.392748 2.771997 0.000000 4.538919 6.892540 4.854257 4.133890 2.417739 4.135295 4.228652 4.045437 3.817445 5.239676 4.583989 4.620013 2.439544 5.366254 2.779227 1.386457 2.415694 0.000000 3.988492 6.734696 5.160029 5.009059 1.377813 4.574037 4.982206 4.263171 4.334299 5.716610 4.993900 5.442635 2.807261 5.620477 2.399862 2.394290 1.388436 1.392340 0.000000 3.892728 7.803864 4.474669 4.273079 5.098296 1.352908 2.213350 1.320475 3.401556 5.684941 2.520389 5.512153 3.157554 6.491125 3.306997 3.540663 3.809579 4.015252 4.113289 0.000000 5.706614 7.163789 5.529345 4.406324 5.636772 2.091758 1.321480 1.364655 4.185589 6.436410 3.481645 5.758017 4.027935 7.402456 4.684573 3.719144 5.035522 4.140820 4.768449 2.096289 0.000000 6.028892 4.527953 7.431502 7.010554 1.386056 6.002993 6.125475 4.796750 6.453010 8.031410 6.826883 7.590054 5.003215 7.975546 4.621341 4.300141 3.441649 3.001394 2.374603 5.219815 5.412140 0.000000 6.038058 4.028272 7.343343 6.788280 2.442694 5.256278 5.278681 3.694083 6.225926 8.101668 6.302375 7.606555 4.941219 8.294250 4.693756 4.272274 3.755238 3.214010 2.856006 4.361072 4.368245 1.394931 0.000000 7.301063 4.023409 8.718445 8.236328 2.360341 7.362114 7.395078 6.063577 7.761263 9.221457 8.197513 8.727876 6.292491 9.059102 5.912225 5.494949 4.668970 4.131051 3.584988 6.581769 6.620877 1.392951 2.423679 0.000000 7.329217 2.730318 8.578480 7.861789 3.696340 6.122445 5.951976 4.252277 7.389970 9.353057 7.319169 8.763364 6.201801 9.624122 6.035295 5.455296 5.138199 4.440525 4.233258 5.191766 4.841056 2.406253 1.393194 2.789808 0.000000 8.398389 2.729933 9.781030 9.142370 3.644053 8.003405 7.890679 6.418970 8.722886 10.338359 9.002333 9.753733 7.324388 10.290659 7.024118 6.459397 5.838789 5.145700 4.756640 7.158586 6.943003 2.408810 2.798274 1.391072 2.421389 0.000000 8.400451 1.760932 9.708030 8.964969 4.150759 7.453101 7.245155 5.635483 8.549147 10.386143 8.605287 9.758413 7.274235 10.532805 7.065208 6.430842 6.021550 5.260849 5.004072 6.552721 6.155702 2.767029 2.408282 2.403131 1.390718 1.392424 0.000000 4.859183 12.965603 2.040243 2.956842 8.114008 5.366764 5.938352 7.395895 3.070522 1.093337 4.039132 2.189696 4.174906 2.161663 4.907247 5.039848 6.189125 6.292921 6.784366 6.370161 7.103432 9.091750 9.105829 10.298360 10.333276 11.398124 11.402892 0.000000 4.458005 10.734881 2.756027 2.476281 7.301422 2.084027 2.661222 4.257154 2.152538 3.733630 1.088513 3.656139 3.438312 5.085619 4.296201 4.187084 5.520184 5.430907 5.983755 3.324668 3.874881 7.781379 7.203284 9.136475 8.142626 9.893726 9.439815 3.935781 0.000000 2.909668 10.335407 2.462400 3.293279 6.493892 2.068132 3.313657 3.939296 2.147087 3.859395 1.088784 4.260020 2.943502 4.837464 3.212074 4.075954 4.437214 5.101315 5.232951 2.674347 4.148670 7.089375 6.592361 8.477660 7.645260 9.318771 8.941530 4.252881 1.782387 0.000000 5.952523 12.022423 3.179306 2.044655 7.726766 5.177131 5.198324 6.987336 3.163091 2.220231 4.275084 1.089502 4.060459 3.264482 5.262698 4.246347 6.338225 5.511237 6.439205 6.313386 6.334583 8.507547 8.486943 9.611093 9.580698 10.590828 10.566001 2.391821 4.082084 5.003249 0.000000 5.070066 10.799445 3.000444 2.084338 6.135751 4.914420 5.048479 6.387192 2.768457 2.192513 4.229400 1.097040 2.958120 2.603998 4.061455 2.960826 4.919619 4.047583 4.913291 5.770891 5.941092 7.014795 7.192750 8.054857 8.368284 9.121576 9.250227 3.019727 4.483328 4.896018 1.784993 0.000000 5.213176 12.862308 3.387874 4.129737 7.472355 6.699165 7.235767 8.350520 4.204571 2.159392 5.620393 2.860728 4.493028 1.094623 4.966665 5.079603 5.881633 5.977466 6.339864 7.441989 8.180345 8.641537 9.037605 9.641937 10.351429 10.883527 11.193428 2.517140 5.877713 5.831970 3.259141 2.745039 0.000000 3.725996 11.303955 2.707999 3.626832 5.791951 5.591346 6.252058 6.988219 3.258503 2.159358 4.707421 2.803313 3.059213 1.092672 3.292318 3.745974 4.120955 4.495857 4.660289 6.098597 7.014601 6.994641 7.412604 8.034748 8.761102 9.293613 9.604947 3.067967 5.265434 4.849501 3.682878 2.480259 1.776972 0.000000 3.952883 12.782088 2.707882 4.359752 7.265947 6.236582 7.072343 7.905790 3.874949 2.158887 5.056867 3.512296 4.187244 1.091352 4.268552 5.184850 5.296651 6.066075 6.114586 6.823075 7.978456 8.480331 8.803045 9.581880 10.158469 10.839772 11.088190 2.489103 5.441191 4.940123 4.170737 3.667941 1.773702 1.772701 0.000000 4.901754 8.331594 3.873751 2.327945 4.552631 3.368144 3.141190 4.150547 2.667480 4.048927 3.543491 2.996326 2.133128 4.667184 3.365262 1.081740 3.853255 2.141711 3.377237 3.959350 3.637680 5.023554 4.891165 6.137347 5.921842 6.988854 6.883830 4.958513 4.054893 4.402129 3.692822 2.652421 5.173639 4.149156 5.544652 0.000000 2.804140 7.874656 5.129172 5.845488 2.581952 5.068779 5.937182 4.945333 4.745339 5.929399 5.218604 6.204575 3.419145 5.629871 2.158710 3.853181 1.081416 3.391589 2.141063 4.395916 5.817578 3.646792 4.059107 4.749346 5.386624 5.922622 6.179095 6.906081 6.298423 5.004207 7.288340 5.875620 6.515076 4.741859 5.736890 4.934219 0.000000 5.620095 6.348418 5.774179 4.743936 2.663997 4.817739 4.632230 4.467460 4.672391 6.034508 5.402829 5.209667 3.420845 6.175531 3.861543 2.154580 3.393578 1.082529 2.147947 4.709558 4.393587 2.879537 3.132279 3.767219 4.146913 4.649189 4.795913 7.069356 6.158816 6.021727 5.978885 4.545641 6.667035 5.310737 6.956440 2.483764 4.279914 0.000000 3.228558 8.108883 4.474829 4.785797 5.037866 2.139081 3.239955 2.148439 3.663872 5.790863 2.846456 5.886133 3.320172 6.439726 3.032383 3.978445 3.496392 4.350194 4.113097 1.079109 3.154881 5.292212 4.555097 6.659007 5.472234 7.315473 6.796480 6.474232 3.759813 2.582454 6.770550 6.139333 7.460520 6.028171 6.612906 4.598613 3.856688 5.171899 0.000000 6.729417 6.755845 6.457936 5.089407 6.054291 3.132254 2.100327 2.154875 5.078580 7.250571 4.469317 6.407432 4.879931 8.221365 5.594121 4.325237 5.814237 4.590870 5.334728 3.137280 1.079193 5.626952 4.515971 6.695343 4.719000 6.835859 5.945582 7.914646 4.747552 5.198103 6.887442 6.519818 8.928039 7.810700 8.870438 4.086390 6.606842 4.593977 4.167135 0.000000 5.253051 4.871408 6.489879 5.990500 2.725014 4.213583 4.330858 2.674469 5.350539 7.352885 5.290765 6.913995 4.173064 7.672433 3.972144 3.670116 3.266976 2.893809 2.617939 3.278734 3.461771 2.167723 1.083098 3.412407 2.141092 3.881266 3.384595 8.314240 6.192368 5.562133 7.802082 6.628699 8.479890 6.870593 8.151836 4.310037 3.686002 3.086726 3.504361 3.788631 0.000000 7.550192 4.888474 8.986345 8.604757 2.552195 8.038158 8.131402 6.930830 8.141422 9.374063 8.737858 8.931423 6.629718 9.041951 6.189154 5.859567 4.897961 4.479147 3.861899 7.323380 7.467686 2.140832 3.396607 1.082879 3.872505 2.158731 3.393304 10.465001 9.694044 8.995465 9.819093 8.170239 9.551706 7.978431 9.547153 6.530331 4.901929 4.134454 7.339920 7.591706 4.298535 0.000000 7.621502 2.871472 8.769102 7.983029 4.582922 5.935433 5.673880 3.878883 7.528177 9.627463 7.247101 9.016957 6.500448 10.048590 6.419730 5.816294 5.691531 4.997454 4.909034 4.981963 4.444082 3.388211 2.147423 3.872145 1.082349 3.401849 2.151646 10.551010 7.992982 7.581018 9.790024 8.734497 10.813001 9.259416 10.576337 6.189439 5.976358 4.753244 5.344619 4.212943 2.458795 4.954835 0.000000 9.379619 2.865187 10.774265 10.116237 4.511277 9.074675 8.930910 7.486212 9.735313 11.274884 10.062399 10.669019 8.318916 11.160628 8.009805 7.419315 6.788058 6.079947 5.698117 8.240686 7.978028 3.393488 3.880573 2.152536 3.399728 1.082326 2.150285 12.344618 10.949901 10.385056 11.487677 9.982764 11.704658 10.140617 11.717242 7.919739 6.821313 5.515044 8.390270 7.815435 4.963521 2.497891 4.292549 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403344 0.0893367 0.0816075 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= 712 RedAO= T EigKep= 2.13D-06 NBF= 712 NBsUse= 707 1.00D-06 EigRej= 9.99D-07 NBFU= 707 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94364241001 -2044.94364240985 0.000000000155 -2044.94364241 2 2.038247747035e+03 -1.043895064564e+04 3.540279758815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.4505 278.58 0.0140 0.000 105 106 0.68536 -2044.78008930 2 Singlet-A 4.6005 269.50 0.1410 0.000 105 107 0.69283 3 Singlet-A 4.9196 252.02 0.0131 0.000 102 107 -0.14262 102 109 0.10068 103 109 0.12473 105 108 0.62585 4 Singlet-A 5.1150 242.39 0.0062 0.000 102 106 -0.18709 102 107 -0.14634 103 106 0.26776 103 107 0.13784 104 106 -0.35943 104 107 0.38328 105 106 0.10923 105 108 -0.17703 5 Singlet-A 5.3626 231.20 0.0703 0.000 103 106 -0.11303 103 107 0.10565 104 106 -0.23313 104 107 -0.25117 105 109 0.56798 6 Singlet-A 5.4399 227.92 0.0172 0.000 101 106 -0.15757 102 106 0.19626 104 106 -0.37329 104 107 -0.21935 105 109 -0.28092 105 110 0.37544 7 Singlet-A 5.4945 225.65 0.0613 0.000 101 106 0.22957 102 106 -0.34443 103 106 -0.11261 104 106 0.17573 105 110 0.50493 8 Singlet-A 5.5920 221.72 0.1576 0.000 100 106 -0.13080 101 106 0.34684 102 106 -0.11912 102 107 -0.20641 103 106 -0.34429 103 108 0.11486 104 106 -0.24526 105 109 -0.14983 105 110 -0.21680 9 Singlet-A 5.6288 220.27 0.0067 0.000 101 106 -0.23134 101 107 0.46407 102 106 0.11499 102 107 -0.20140 103 107 -0.20589 104 107 0.18849 105 112 0.18983 105 113 0.13997 10 Singlet-A 5.6417 219.76 0.0038 0.000 101 106 0.12294 101 107 -0.15948 102 107 0.11536 103 107 0.13555 105 111 0.10377 105 112 0.45763 105 113 0.36694 105 114 0.14723 105 115 0.14098 PT40678.200S Mon Jul 5 21:04:47 2021 GINC-CIBELES28 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9436424 RMSD=3.027e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0931663506 -0.7440939644 2.8570257168 0 -6.6927748585 1.8415026533 -1.1999220957 0 4.1540013989 -0.591840953 0.6600027048 0 3.5492598251 0.0444188178 -1.4089683697 0 -2.2621902078 -1.6868488327 0.492768262 0 1.9091725339 2.2540914416 0.128460119 0 1.6279934379 2.6935515133 -1.1265027481 0 -0.1935752906 2.8802790812 0.2070653256 0 3.138647167 0.0842116069 -0.0568574807 0 4.7391475332 -1.5849100394 -0.208509485 0 3.1429550365 1.5528002603 0.4285349962 0 4.1437484384 -1.2418138259 -1.5926883272 0 1.7452982762 -0.5438615382 0.1133826352 0 4.4196615036 -2.9895393664 0.2770325408 0 1.1884405223 -0.8885052123 1.3498139842 0 0.90871204 -0.6145380151 -1.0077044391 0 -0.1426219734 -1.2806398494 1.4691828944 0 -0.4197615414 -1.0001036253 -0.9141067626 0 -0.9449732298 -1.3141532981 0.3365476756 0 0.8045239917 2.3654040864 0.9015841028 0 0.3636932966 3.0644144518 -1.0249364138 0 -3.2504181419 -0.8135909675 0.0661806127 0 -3.0680561356 0.5682828489 0.0113990244 0 -4.4799866274 -1.3834381517 -0.2559191713 0 -4.1293838343 1.3814625456 -0.3801497646 0 -5.54010295 -0.5691789131 -0.640907762 0 -5.3551013186 0.8094808046 -0.7034921391 0 5.8181397548 -1.4092016108 -0.1915584259 0 3.9774583205 2.0665539741 -0.0453029711 0 3.2769457192 1.5466981534 1.5090253353 0 4.8903543839 -1.1541809695 -2.3813038166 0 3.3854074164 -1.9775204134 -1.8879017295 0 4.8704106781 -3.732802625 -0.3882384105 0 3.3388488978 -3.148728532 0.2979132363 0 4.8121955859 -3.1434012355 1.2836574638 0 1.3177273479 -0.3179374091 -1.9642060188 0 -0.568339501 -1.5192246265 2.4342234027 0 -1.0576045639 -1.0222120902 -1.7884841744 0 0.7820444351 2.0587996035 1.9359748341 0 -0.1733925073 3.485285066 -1.8610366825 0 -2.118812203 1.024737579 0.2637621696 0 -4.5940850673 -2.4588387402 -0.2000512809 0 -3.9971188065 2.4548190979 -0.42362638 0 -6.4996767116 -1.0008138051 -0.8945609389 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF54/ #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 difenoconazole_RR CONF54 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 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 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 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 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 5.6000000 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 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 1384 A 1222 A 1222 1787 1384 105 105 2815.5371886169 44 44 44 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 -0.0576912385 0.000000 10.016831 0.000000 3.016145 11.270893 0.000000 4.576097 10.400600 2.247483 0.000000 5.044564 5.911391 6.511108 6.355064 0.000000 4.058083 8.713686 3.663485 3.152178 5.750130 0.000000 5.282262 8.364602 4.512884 3.284655 6.078114 1.359087 0.000000 5.038607 6.730399 5.582311 4.966134 5.021897 2.195413 2.265256 0.000000 3.204658 10.052439 1.414878 1.413644 5.710323 2.500866 3.199198 4.357907 0.000000 4.135903 11.975477 1.443224 2.347690 7.037110 4.781238 5.369099 6.666511 2.317448 0.000000 3.503619 9.973806 2.382284 2.411787 6.301988 1.450542 2.452461 3.597733 1.546731 3.577553 0.000000 4.924690 11.273480 2.344608 1.428833 6.751536 4.491885 4.693980 6.248451 2.264365 1.545369 3.591211 0.000000 2.772847 8.866556 2.470414 2.432674 4.184533 2.802788 3.468706 3.936083 1.537816 3.185990 2.539440 3.024959 0.000000 4.136541 12.206826 2.442580 3.578421 6.811071 5.815522 6.485433 7.466031 3.346704 1.520134 4.720782 2.574204 3.627718 0.000000 1.763823 8.721677 3.059150 3.748959 3.643999 3.447764 4.376812 4.173677 2.593879 3.939654 3.260192 4.185331 1.399154 4.000749 0.000000 4.044237 7.990725 3.648790 2.750951 3.668227 3.243582 3.387467 3.860628 2.522890 4.031448 3.428116 3.346811 1.400610 4.429215 2.389812 0.000000 2.685654 7.731520 4.426081 4.865134 2.368747 4.301363 5.066247 4.348423 3.867602 5.170968 4.461653 5.267783 2.438294 5.015575 1.392748 2.771997 0.000000 4.538919 6.892540 4.854257 4.133890 2.417739 4.135295 4.228652 4.045437 3.817445 5.239676 4.583989 4.620013 2.439544 5.366254 2.779227 1.386457 2.415694 0.000000 3.988492 6.734696 5.160029 5.009059 1.377813 4.574037 4.982206 4.263171 4.334299 5.716610 4.993900 5.442635 2.807261 5.620477 2.399862 2.394290 1.388436 1.392340 0.000000 3.892728 7.803864 4.474669 4.273079 5.098296 1.352908 2.213350 1.320475 3.401556 5.684941 2.520389 5.512153 3.157554 6.491125 3.306997 3.540663 3.809579 4.015252 4.113289 0.000000 5.706614 7.163789 5.529345 4.406324 5.636772 2.091758 1.321480 1.364655 4.185589 6.436410 3.481645 5.758017 4.027935 7.402456 4.684573 3.719144 5.035522 4.140820 4.768449 2.096289 0.000000 6.028892 4.527953 7.431502 7.010554 1.386056 6.002993 6.125475 4.796750 6.453010 8.031410 6.826883 7.590054 5.003215 7.975546 4.621341 4.300141 3.441649 3.001394 2.374603 5.219815 5.412140 0.000000 6.038058 4.028272 7.343343 6.788280 2.442694 5.256278 5.278681 3.694083 6.225926 8.101668 6.302375 7.606555 4.941219 8.294250 4.693756 4.272274 3.755238 3.214010 2.856006 4.361072 4.368245 1.394931 0.000000 7.301063 4.023409 8.718445 8.236328 2.360341 7.362114 7.395078 6.063577 7.761263 9.221457 8.197513 8.727876 6.292491 9.059102 5.912225 5.494949 4.668970 4.131051 3.584988 6.581769 6.620877 1.392951 2.423679 0.000000 7.329217 2.730318 8.578480 7.861789 3.696340 6.122445 5.951976 4.252277 7.389970 9.353057 7.319169 8.763364 6.201801 9.624122 6.035295 5.455296 5.138199 4.440525 4.233258 5.191766 4.841056 2.406253 1.393194 2.789808 0.000000 8.398389 2.729933 9.781030 9.142370 3.644053 8.003405 7.890679 6.418970 8.722886 10.338359 9.002333 9.753733 7.324388 10.290659 7.024118 6.459397 5.838789 5.145700 4.756640 7.158586 6.943003 2.408810 2.798274 1.391072 2.421389 0.000000 8.400451 1.760932 9.708030 8.964969 4.150759 7.453101 7.245155 5.635483 8.549147 10.386143 8.605287 9.758413 7.274235 10.532805 7.065208 6.430842 6.021550 5.260849 5.004072 6.552721 6.155702 2.767029 2.408282 2.403131 1.390718 1.392424 0.000000 4.859183 12.965603 2.040243 2.956842 8.114008 5.366764 5.938352 7.395895 3.070522 1.093337 4.039132 2.189696 4.174906 2.161663 4.907247 5.039848 6.189125 6.292921 6.784366 6.370161 7.103432 9.091750 9.105829 10.298360 10.333276 11.398124 11.402892 0.000000 4.458005 10.734881 2.756027 2.476281 7.301422 2.084027 2.661222 4.257154 2.152538 3.733630 1.088513 3.656139 3.438312 5.085619 4.296201 4.187084 5.520184 5.430907 5.983755 3.324668 3.874881 7.781379 7.203284 9.136475 8.142626 9.893726 9.439815 3.935781 0.000000 2.909668 10.335407 2.462400 3.293279 6.493892 2.068132 3.313657 3.939296 2.147087 3.859395 1.088784 4.260020 2.943502 4.837464 3.212074 4.075954 4.437214 5.101315 5.232951 2.674347 4.148670 7.089375 6.592361 8.477660 7.645260 9.318771 8.941530 4.252881 1.782387 0.000000 5.952523 12.022423 3.179306 2.044655 7.726766 5.177131 5.198324 6.987336 3.163091 2.220231 4.275084 1.089502 4.060459 3.264482 5.262698 4.246347 6.338225 5.511237 6.439205 6.313386 6.334583 8.507547 8.486943 9.611093 9.580698 10.590828 10.566001 2.391821 4.082084 5.003249 0.000000 5.070066 10.799445 3.000444 2.084338 6.135751 4.914420 5.048479 6.387192 2.768457 2.192513 4.229400 1.097040 2.958120 2.603998 4.061455 2.960826 4.919619 4.047583 4.913291 5.770891 5.941092 7.014795 7.192750 8.054857 8.368284 9.121576 9.250227 3.019727 4.483328 4.896018 1.784993 0.000000 5.213176 12.862308 3.387874 4.129737 7.472355 6.699165 7.235767 8.350520 4.204571 2.159392 5.620393 2.860728 4.493028 1.094623 4.966665 5.079603 5.881633 5.977466 6.339864 7.441989 8.180345 8.641537 9.037605 9.641937 10.351429 10.883527 11.193428 2.517140 5.877713 5.831970 3.259141 2.745039 0.000000 3.725996 11.303955 2.707999 3.626832 5.791951 5.591346 6.252058 6.988219 3.258503 2.159358 4.707421 2.803313 3.059213 1.092672 3.292318 3.745974 4.120955 4.495857 4.660289 6.098597 7.014601 6.994641 7.412604 8.034748 8.761102 9.293613 9.604947 3.067967 5.265434 4.849501 3.682878 2.480259 1.776972 0.000000 3.952883 12.782088 2.707882 4.359752 7.265947 6.236582 7.072343 7.905790 3.874949 2.158887 5.056867 3.512296 4.187244 1.091352 4.268552 5.184850 5.296651 6.066075 6.114586 6.823075 7.978456 8.480331 8.803045 9.581880 10.158469 10.839772 11.088190 2.489103 5.441191 4.940123 4.170737 3.667941 1.773702 1.772701 0.000000 4.901754 8.331594 3.873751 2.327945 4.552631 3.368144 3.141190 4.150547 2.667480 4.048927 3.543491 2.996326 2.133128 4.667184 3.365262 1.081740 3.853255 2.141711 3.377237 3.959350 3.637680 5.023554 4.891165 6.137347 5.921842 6.988854 6.883830 4.958513 4.054893 4.402129 3.692822 2.652421 5.173639 4.149156 5.544652 0.000000 2.804140 7.874656 5.129172 5.845488 2.581952 5.068779 5.937182 4.945333 4.745339 5.929399 5.218604 6.204575 3.419145 5.629871 2.158710 3.853181 1.081416 3.391589 2.141063 4.395916 5.817578 3.646792 4.059107 4.749346 5.386624 5.922622 6.179095 6.906081 6.298423 5.004207 7.288340 5.875620 6.515076 4.741859 5.736890 4.934219 0.000000 5.620095 6.348418 5.774179 4.743936 2.663997 4.817739 4.632230 4.467460 4.672391 6.034508 5.402829 5.209667 3.420845 6.175531 3.861543 2.154580 3.393578 1.082529 2.147947 4.709558 4.393587 2.879537 3.132279 3.767219 4.146913 4.649189 4.795913 7.069356 6.158816 6.021727 5.978885 4.545641 6.667035 5.310737 6.956440 2.483764 4.279914 0.000000 3.228558 8.108883 4.474829 4.785797 5.037866 2.139081 3.239955 2.148439 3.663872 5.790863 2.846456 5.886133 3.320172 6.439726 3.032383 3.978445 3.496392 4.350194 4.113097 1.079109 3.154881 5.292212 4.555097 6.659007 5.472234 7.315473 6.796480 6.474232 3.759813 2.582454 6.770550 6.139333 7.460520 6.028171 6.612906 4.598613 3.856688 5.171899 0.000000 6.729417 6.755845 6.457936 5.089407 6.054291 3.132254 2.100327 2.154875 5.078580 7.250571 4.469317 6.407432 4.879931 8.221365 5.594121 4.325237 5.814237 4.590870 5.334728 3.137280 1.079193 5.626952 4.515971 6.695343 4.719000 6.835859 5.945582 7.914646 4.747552 5.198103 6.887442 6.519818 8.928039 7.810700 8.870438 4.086390 6.606842 4.593977 4.167135 0.000000 5.253051 4.871408 6.489879 5.990500 2.725014 4.213583 4.330858 2.674469 5.350539 7.352885 5.290765 6.913995 4.173064 7.672433 3.972144 3.670116 3.266976 2.893809 2.617939 3.278734 3.461771 2.167723 1.083098 3.412407 2.141092 3.881266 3.384595 8.314240 6.192368 5.562133 7.802082 6.628699 8.479890 6.870593 8.151836 4.310037 3.686002 3.086726 3.504361 3.788631 0.000000 7.550192 4.888474 8.986345 8.604757 2.552195 8.038158 8.131402 6.930830 8.141422 9.374063 8.737858 8.931423 6.629718 9.041951 6.189154 5.859567 4.897961 4.479147 3.861899 7.323380 7.467686 2.140832 3.396607 1.082879 3.872505 2.158731 3.393304 10.465001 9.694044 8.995465 9.819093 8.170239 9.551706 7.978431 9.547153 6.530331 4.901929 4.134454 7.339920 7.591706 4.298535 0.000000 7.621502 2.871472 8.769102 7.983029 4.582922 5.935433 5.673880 3.878883 7.528177 9.627463 7.247101 9.016957 6.500448 10.048590 6.419730 5.816294 5.691531 4.997454 4.909034 4.981963 4.444082 3.388211 2.147423 3.872145 1.082349 3.401849 2.151646 10.551010 7.992982 7.581018 9.790024 8.734497 10.813001 9.259416 10.576337 6.189439 5.976358 4.753244 5.344619 4.212943 2.458795 4.954835 0.000000 9.379619 2.865187 10.774265 10.116237 4.511277 9.074675 8.930910 7.486212 9.735313 11.274884 10.062399 10.669019 8.318916 11.160628 8.009805 7.419315 6.788058 6.079947 5.698117 8.240686 7.978028 3.393488 3.880573 2.152536 3.399728 1.082326 2.150285 12.344618 10.949901 10.385056 11.487677 9.982764 11.704658 10.140617 11.717242 7.919739 6.821313 5.515044 8.390270 7.815435 4.963521 2.497891 4.292549 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403344 0.0893367 0.0816075 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= 1222 RedAO= T EigKep= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.20D-07 NBFU= 1216 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= 1364 1364 1364 1364 1364 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94833344776 -2045.03367697210 -0.085343524333 -2045.03337148193 0.000305490170 -2045.03428502696 -0.000913545030 -2045.03432831369 -0.000043286739 -2045.03434333643 -0.000015022732 -2045.03434492899 -0.000001592565 -2045.03434502696 -0.000000097968 -2045.03434504904 -0.000000022081 -2045.03434505051 -0.000000001466 -2045.03434505051 -0.000000000007 -2045.03434505023 0.000000000282 -2045.03434505026 -0.000000000029 -2045.03434505 13 2.037838883522e+03 -1.043912384764e+04 3.540771121686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT36928.100S Mon Jul 5 21:43:18 2021 GINC-CIBELES28 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0343451 RMSD=2.632e-09 Dipole=1.4329915,-1.2708746,-0.1295795 Quadrupole=0.4289764,-0.4497459,0.0207695,0.5284259,-1.3915183,5.0019364 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0931663506 -0.7440939644 2.8570257168 0 -6.6927748585 1.8415026533 -1.1999220957 0 4.1540013989 -0.591840953 0.6600027048 0 3.5492598251 0.0444188178 -1.4089683697 0 -2.2621902078 -1.6868488327 0.492768262 0 1.9091725339 2.2540914416 0.128460119 0 1.6279934379 2.6935515133 -1.1265027481 0 -0.1935752906 2.8802790812 0.2070653256 0 3.138647167 0.0842116069 -0.0568574807 0 4.7391475332 -1.5849100394 -0.208509485 0 3.1429550365 1.5528002603 0.4285349962 0 4.1437484384 -1.2418138259 -1.5926883272 0 1.7452982762 -0.5438615382 0.1133826352 0 4.4196615036 -2.9895393664 0.2770325408 0 1.1884405223 -0.8885052123 1.3498139842 0 0.90871204 -0.6145380151 -1.0077044391 0 -0.1426219734 -1.2806398494 1.4691828944 0 -0.4197615414 -1.0001036253 -0.9141067626 0 -0.9449732298 -1.3141532981 0.3365476756 0 0.8045239917 2.3654040864 0.9015841028 0 0.3636932966 3.0644144518 -1.0249364138 0 -3.2504181419 -0.8135909675 0.0661806127 0 -3.0680561356 0.5682828489 0.0113990244 0 -4.4799866274 -1.3834381517 -0.2559191713 0 -4.1293838343 1.3814625456 -0.3801497646 0 -5.54010295 -0.5691789131 -0.640907762 0 -5.3551013186 0.8094808046 -0.7034921391 0 5.8181397548 -1.4092016108 -0.1915584259 0 3.9774583205 2.0665539741 -0.0453029711 0 3.2769457192 1.5466981534 1.5090253353 0 4.8903543839 -1.1541809695 -2.3813038166 0 3.3854074164 -1.9775204134 -1.8879017295 0 4.8704106781 -3.732802625 -0.3882384105 0 3.3388488978 -3.148728532 0.2979132363 0 4.8121955859 -3.1434012355 1.2836574638 0 1.3177273479 -0.3179374091 -1.9642060188 0 -0.568339501 -1.5192246265 2.4342234027 0 -1.0576045639 -1.0222120902 -1.7884841744 0 0.7820444351 2.0587996035 1.9359748341 0 -0.1733925073 3.485285066 -1.8610366825 0 -2.118812203 1.024737579 0.2637621696 0 -4.5940850673 -2.4588387402 -0.2000512809 0 -3.9971188065 2.4548190979 -0.42362638 0 -6.4996767116 -1.0008138051 -0.8945609389