Gaussian 16 GINC-CIBELES01 PAULAPLA Optimization cyproconazole_RS CONF1 gas EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 77 77 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H18ClN3O)] C1[X(C15H18ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.6329999999998 0 1 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2507948/Gau-15430.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2507948/" chk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/gas/CONF1/opt-b #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 cyproconazole_RS CONF1 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7275 1.4002 0.9705 1.337 1.4437 1.3364 1.3133 1.3103 1.3438 1.5009 1.496 1.5132 1.085 1.4963 1.0841 1.0826 1.0818 1.0837 1.5479 1.5268 1.0979 1.5455 1.5263 1.089 1.0897 1.0897 1.0898 1.0894 1.3931 1.3885 1.3843 1.0839 1.387 1.0806 1.3857 1.0812 1.3833 1.0813 1.0789 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.6774 120.2195 109.2633 130.3548 103.024 102.7723 121.5054 116.016 119.137 115.6988 114.0932 118.4477 118.7199 117.4335 118.6123 113.6448 118.6307 117.9764 118.5833 117.6797 113.738 112.2884 110.2461 107.8562 111.122 107.3451 107.7815 106.7817 109.3923 111.7888 110.2383 110.0169 108.6155 111.2368 112.0066 109.8902 108.0311 107.7764 107.7394 111.2183 108.9748 107.5454 109.9041 111.5044 107.5754 120.8485 121.1966 117.9548 121.5781 120.4946 117.9244 121.2395 119.8237 118.9311 119.2424 120.4784 120.2791 119.6179 120.2093 120.1727 110.4214 123.139 126.4395 119.6973 119.9368 120.3655 114.5124 121.886 123.6013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 -161.8302 -42.5424 77.7998 176.2865 0.4542 -57.9041 63.4067 179.7406 116.9306 -121.7586 -5.4247 -0.8237 179.2901 -176.0967 4.0171 0.0479 179.8419 0.7909 -179.3276 -0.5239 179.6861 0.7997 -143.9848 147.0987 2.3142 139.9861 -4.0416 -1.9132 -145.9409 91.0892 -144.4191 -26.9809 161.7198 -73.7886 43.6497 -55.8027 68.689 -173.8727 -142.9027 0.5603 0.0278 143.4907 64.0618 -54.6764 -174.439 -59.9441 -178.6823 61.5551 -177.566 63.6958 -56.0668 -62.2004 176.786 57.0697 62.9587 -58.055 -177.7713 -179.6848 59.3015 -60.4148 69.18 -51.5858 -170.7838 -173.6899 65.5442 -53.6538 -53.0828 -173.8486 66.9534 -178.0984 1.9968 63.4406 -116.4642 -57.3033 122.7919 179.734 -0.8891 -0.3582 179.0187 -179.6797 1.2022 0.4128 -178.7053 0.008 179.9436 -179.3843 0.5513 -0.1183 179.9888 179.0075 -0.8854 -179.8967 0.2992 0.1676 -179.6365 179.9506 -0.2458 -0.1565 179.6471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1719.9537220434 38 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= 556 RedAO= T EigKep= 1.02D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.27D-07 NBFU= 554 Berny optimization. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00366 0.00459 0.00480 0.00640 0.00851 0.01472 0.01660 0.01945 0.01985 0.02212 0.02239 0.02257 0.02268 0.02282 0.02287 0.02291 0.02297 0.02351 0.02553 0.02629 0.02670 0.03137 0.03187 0.03568 0.03623 0.04001 0.04743 0.04794 0.05000 0.05112 0.05416 0.05538 0.05634 0.05725 0.06750 0.08172 0.09302 0.09755 0.10539 0.10635 0.12884 0.14890 0.15371 0.15818 0.15996 0.16000 0.16000 0.16001 0.16005 0.16005 0.16013 0.16041 0.16741 0.17067 0.17311 0.17412 0.17950 0.20671 0.21001 0.22005 0.23351 0.23843 0.24470 0.24999 0.25129 0.26332 0.26831 0.28014 0.28517 0.28799 0.29965 0.30337 0.31687 0.32675 0.33326 0.34031 0.34831 0.34879 0.34894 0.34946 0.35013 0.35447 0.35501 0.35542 0.35556 0.35678 0.35771 0.35828 0.35844 0.35920 0.36106 0.36212 0.36863 0.42193 0.43271 0.43792 0.45540 0.47425 0.48094 0.48237 0.49966 0.50987 0.53870 0.53961 0.58437 0.62742 0.67338 -3.72577554e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32427 2.69006 1.83785 2.57024 2.75359 2.54705 2.50472 2.49967 2.56454 2.85691 2.84777 2.87246 2.05024 2.85377 2.05061 2.04845 2.04721 2.05018 2.94501 2.90283 2.07357 2.93501 2.90175 2.06267 2.06337 2.06370 2.05689 2.05871 2.64519 2.63487 2.62917 2.04976 2.63406 2.04404 2.63003 2.04566 2.62544 2.04571 2.03864 2.03919 1.89284 2.09819 1.90478 2.27534 1.79403 1.79543 2.12076 2.02961 2.08410 2.02855 1.97938 2.05964 2.07005 2.04733 2.06905 1.99186 2.06901 2.05276 2.06800 2.05062 1.99329 1.95630 1.92846 1.88542 1.93024 1.87013 1.89065 1.85600 1.89738 1.94796 1.92966 1.93057 1.90194 1.92381 1.94864 1.91810 1.88776 1.89258 1.89165 1.94446 1.89556 1.87489 1.90759 1.94237 1.89774 2.10691 2.11212 2.06414 2.11874 2.10125 2.06317 2.11477 2.08070 2.08765 2.07735 2.10945 2.09638 2.08246 2.10546 2.09527 1.92917 2.14479 2.20923 2.08496 2.08934 2.10889 2.00123 2.12499 2.15696 -2.78650 -0.70850 1.38983 3.05711 0.01079 -1.06230 1.03966 3.08938 1.96105 -2.22017 -0.17046 -0.01674 3.12477 -3.05022 0.09128 -0.00173 3.13495 0.01458 -3.12692 -0.00793 3.13868 0.02063 -2.50701 2.55743 0.02978 2.44603 -0.07123 -0.02932 -2.54658 1.59578 -2.52594 -0.46060 2.83346 -1.28826 0.77708 -0.95682 1.20464 -3.01320 -2.50431 0.00777 0.00130 2.51338 1.10944 -0.94730 -3.05572 -1.05103 -3.10777 1.06700 -3.10827 1.11817 -0.99025 -1.10673 3.07788 0.97824 1.06968 -1.02890 -3.12853 3.11432 1.01574 -1.08390 1.19158 -0.90329 -2.99957 -3.06039 1.12792 -0.96836 -0.93502 -3.02990 1.15701 -3.12511 0.01084 1.09536 -2.05188 -1.02946 2.10648 3.13222 -0.01701 -0.00388 3.13008 -3.13065 0.02324 0.00542 -3.12387 -0.00134 3.14090 -3.13546 0.00679 -0.00173 3.14095 3.12751 -0.01299 -3.13822 0.00519 0.00273 -3.13705 3.13972 -0.00370 -0.00295 3.13682 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 -0.00001 0.00013 0.00008 0.00002 0.00013 0.00008 -0.00002 0.00001 -0.00009 -0.00003 0.00007 0.00003 0.00002 0.00006 0.00005 0.00008 -0.00006 -0.00003 -0.00004 -0.00000 0.00019 0.00015 0.00018 0.00020 0.00016 0.00019 0.00017 0.00013 0.00015 0.00002 0.00002 0.00001 0.00001 0.00013 0.00011 0.00017 0.00019 0.00016 0.00023 0.00015 0.00013 0.00019 0.00015 0.00019 0.00016 0.00013 0.00016 0.00013 0.00014 0.00018 0.00015 -0.00017 -0.00017 -0.00028 -0.00013 -0.00013 -0.00024 -0.00013 -0.00012 -0.00023 0.00017 0.00007 0.00011 0.00002 0.00011 0.00002 -0.00007 -0.00007 0.00002 0.00002 0.00007 0.00010 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 3.32427 2.68999 1.83784 2.57022 2.75363 2.54707 2.50474 2.49965 2.56452 2.85692 2.84779 2.87244 2.05024 2.85376 2.05061 2.04845 2.04721 2.05018 2.94503 2.90285 2.07356 2.93502 2.90176 2.06267 2.06337 2.06369 2.05688 2.05870 2.64518 2.63487 2.62917 2.04976 2.63405 2.04403 2.63003 2.04566 2.62544 2.04571 2.03864 2.03919 1.89276 2.09827 1.90476 2.27528 1.79405 1.79545 2.12079 2.02960 2.08413 2.02851 1.97937 2.05966 2.07005 2.04733 2.06908 1.99183 2.06901 2.05276 2.06803 2.05062 1.99327 1.95630 1.92842 1.88543 1.93023 1.87013 1.89069 1.85602 1.89738 1.94796 1.92968 1.93060 1.90186 1.92376 1.94863 1.91809 1.88777 1.89261 1.89168 1.94440 1.89558 1.87487 1.90760 1.94230 1.89786 2.10691 2.11210 2.06416 2.11873 2.10126 2.06318 2.11476 2.08071 2.08765 2.07735 2.10947 2.09636 2.08246 2.10548 2.09525 1.92917 2.14473 2.20929 2.08495 2.08934 2.10890 2.00121 2.12499 2.15698 -2.78646 -0.70842 1.38980 3.05702 0.01076 -1.06224 1.03971 3.08957 1.96105 -2.22018 -0.17033 -0.01666 3.12479 -3.05009 0.09136 -0.00175 3.13497 0.01449 -3.12695 -0.00786 3.13871 0.02066 -2.50695 2.55747 0.02987 2.44597 -0.07126 -0.02935 -2.54658 1.59597 -2.52579 -0.46043 2.83366 -1.28810 0.77726 -0.95666 1.20477 -3.01305 -2.50429 0.00779 0.00131 2.51339 1.10957 -0.94719 -3.05555 -1.05084 -3.10761 1.06722 -3.10812 1.11830 -0.99006 -1.10657 3.07806 0.97840 1.06981 -1.02874 -3.12840 3.11446 1.01592 -1.08375 1.19141 -0.90346 -2.99984 -3.06053 1.12779 -0.96859 -0.93515 -3.03002 1.15678 -3.12494 0.01091 1.09547 -2.05186 -1.02935 2.10650 3.13215 -0.01708 -0.00386 3.13010 -3.13059 0.02335 0.00540 -3.12385 -0.00135 3.14089 -3.13547 0.00677 -0.00171 3.14096 3.12749 -0.01302 -3.13821 0.00519 0.00274 -3.13704 3.13971 -0.00370 -0.00295 3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001030 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.740073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7591 1.4235 0.9725 1.3601 1.4571 1.3478 1.3254 1.3228 1.3571 1.5118 1.507 1.52 1.0849 1.5102 1.0851 1.084 1.0833 1.0849 1.5584 1.5361 1.0973 1.5531 1.5355 1.0915 1.0919 1.0921 1.0885 1.0894 1.3998 1.3943 1.3913 1.0847 1.3939 1.0817 1.3918 1.0825 1.3893 1.0825 1.0788 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.452 120.2177 109.136 130.3673 102.7901 102.8707 121.5104 116.288 119.4103 116.2273 113.4102 118.0085 118.605 117.3036 118.5479 114.1253 118.5455 117.6146 118.4879 117.4919 114.2071 112.0875 110.4925 108.0267 110.5944 107.1504 108.3265 106.3408 108.7121 111.61 110.5616 110.6133 108.9733 110.2265 111.6488 109.8992 108.1607 108.4367 108.3836 111.4092 108.6075 107.423 109.297 111.2895 108.7326 120.7173 121.0154 118.2666 121.395 120.3929 118.2107 121.1673 119.2156 119.6134 119.0235 120.8627 120.1138 119.3163 120.6338 120.0498 110.5332 122.8872 126.5796 119.4591 119.7105 120.8303 114.6619 121.7529 123.5846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 -159.6545 -40.594 79.6312 175.1594 0.6185 -60.8655 59.5683 177.0082 112.3599 -127.2063 -9.7664 -0.9589 179.0359 -174.7647 5.23 -0.099 179.6196 0.8351 -179.1594 -0.4542 179.8331 1.1823 -143.6412 146.5298 1.7063 140.147 -4.0813 -1.6798 -145.9081 91.4315 -144.7256 -26.3905 162.3453 -73.8118 44.5233 -54.8219 69.021 -172.6439 -143.4866 0.4453 0.0743 144.0062 63.5664 -54.2763 -175.0797 -60.2195 -178.0622 61.1344 -178.091 64.0664 -56.7371 -63.4108 176.3495 56.0492 61.2882 -58.9515 -179.2518 178.4374 58.1976 -62.1027 68.2727 -51.7548 -171.8625 -175.3476 64.625 -55.4828 -53.5729 -173.6004 66.2919 -179.0554 0.6208 62.7596 -117.5641 -58.9837 120.6926 179.4629 -0.9749 -0.2221 179.3402 -179.3733 1.3317 0.3107 -178.9843 -0.077 179.9604 -179.6485 0.3889 -0.0989 179.9632 179.1933 -0.7445 -179.8066 0.2976 0.1562 -179.7395 179.8927 -0.2118 -0.169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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8.235973 7.638214 8.566675 8.313491 2.504381 3.112223 2.544908 0.000000 9.003198 4.939071 6.150200 6.929183 8.275543 2.227928 2.229397 1.084909 2.781226 4.263517 3.209271 4.696618 5.195839 5.334500 6.314475 6.521742 7.352858 7.094066 7.432919 8.123184 3.101245 2.508739 3.116347 1.820575 0.000000 6.580529 3.322366 4.097336 4.998762 6.059518 2.132338 2.713260 2.759877 1.097288 2.154361 2.150270 2.788028 2.716785 2.770251 3.967305 4.028880 4.936454 4.895903 4.950381 6.041409 3.063953 2.503443 3.740321 3.797158 2.582415 0.000000 7.134856 2.539861 5.195140 5.343608 7.075422 2.784239 4.277025 3.675385 2.170353 2.793099 1.091520 4.215081 3.407269 4.377241 3.710956 5.366966 4.835286 6.314736 5.549597 6.501565 2.711404 4.798900 4.989949 4.103802 3.876891 3.060680 0.000000 5.741489 3.254875 5.178229 5.621953 6.873005 3.470977 4.720931 4.212399 2.188471 2.795828 1.091891 4.246769 2.665381 3.194281 3.079361 3.965109 3.872679 6.017908 4.248032 6.600800 3.875104 4.864964 5.653406 4.930325 4.008640 2.493431 1.768215 0.000000 7.436110 3.858889 5.946918 6.441010 7.921835 2.720676 3.900220 2.917773 2.166610 3.494330 1.092065 4.716577 4.000894 4.463991 4.666500 5.434353 5.604477 6.942947 5.931865 7.592308 3.188864 4.260925 4.814920 3.449040 2.645334 2.492748 1.771435 1.771144 0.000000 7.810412 2.602500 2.078498 2.722545 4.204186 2.649190 2.738577 3.889148 2.819964 2.171245 4.216442 1.088461 3.456455 4.095939 4.465971 5.420238 5.707469 3.250915 6.094786 3.888843 2.743481 2.826236 2.875494 4.595716 4.541762 3.209193 4.377912 4.776664 4.905024 0.000000 6.690609 3.368038 2.064153 3.315431 3.932427 3.247973 3.182306 4.248927 2.776880 2.197216 4.221210 1.089422 2.818874 2.844001 4.095405 4.114304 5.067468 2.662161 5.063039 4.151602 3.824912 2.673446 3.711188 5.208605 4.504360 2.565586 4.753143 4.475690 4.878537 1.770092 0.000000 6.841637 0.972547 2.489970 2.003834 4.082750 3.659665 4.641416 5.165502 3.222227 1.961792 3.824267 2.434173 2.773197 4.064673 2.926799 5.112434 4.255803 3.705168 5.175549 3.192982 3.285100 4.969935 4.925532 5.738422 5.759590 4.054882 3.484909 4.122003 4.825749 2.597442 3.489266 0.000000 4.858066 4.141562 3.558919 4.687344 4.857627 4.219482 4.533611 4.998933 3.004003 2.759880 3.845005 2.924744 2.161534 1.084688 3.389317 2.130500 3.863361 3.712625 3.372506 5.286193 4.996028 3.928317 5.411990 6.063290 4.771201 2.327503 4.672903 3.544954 4.440294 3.873030 2.350583 4.504802 0.000000 4.874335 2.383685 3.790814 3.541045 4.737708 4.946847 6.149834 6.312713 3.826056 2.738977 3.710379 3.860468 2.141580 3.379597 1.081659 3.866739 2.145448 4.493991 3.381543 4.153204 4.851529 6.299149 6.749278 6.998752 6.554579 4.439218 3.471585 3.342342 4.781053 4.530247 4.576865 2.441950 4.286870 0.000000 2.862596 5.855696 5.164699 6.084459 5.606227 6.524451 6.974509 7.288236 5.132232 4.708417 5.468919 5.051735 3.416369 2.157024 3.867659 1.082515 3.397115 4.840385 2.149556 6.259774 7.226582 6.358285 7.869519 8.334865 6.913980 4.543468 6.232890 4.726466 6.062371 6.106330 4.606749 6.097691 2.459510 4.949224 0.000000 2.864855 4.789879 5.332345 5.257909 5.500115 7.031910 8.132737 8.260560 5.666124 4.707257 5.389433 5.654301 3.409845 3.861429 2.156982 3.397094 1.082545 5.463130 2.146715 5.338196 7.143505 8.054478 8.857270 9.054983 8.261026 5.921743 5.406794 4.588553 6.330948 6.554004 6.061142 4.791402 4.945843 2.480035 4.287151 0.000000 6.035535 4.846686 2.135309 3.234420 2.148102 5.736636 5.699807 6.815314 5.045034 3.939420 6.259793 2.886077 3.726178 3.447380 4.515402 4.046349 4.992770 1.078801 4.777149 3.152217 6.147843 5.115499 6.064593 7.765749 7.022518 4.823501 6.705307 6.188371 7.075632 3.653766 2.567301 4.520494 3.326285 5.122370 4.363599 5.848734 0.000000 7.294346 4.648548 3.138588 2.103956 2.150885 6.993273 7.495868 8.449199 6.507952 4.978773 7.308800 4.474447 5.003597 5.781170 4.791937 6.302389 5.399151 3.137832 6.118049 1.079095 6.731760 7.498776 7.560793 9.099055 9.021823 6.984758 7.112073 7.324642 8.352830 4.776831 5.201893 3.720940 6.284962 4.557837 7.102919 5.631912 4.165366 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118530 0.2249219 0.1685894 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1704.3533310374 38 38 38 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 -0.0453396461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1706.3576159278 38 38 38 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 -0.0454833303 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1709.3365902717 38 38 38 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 -0.0459464662 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1706.2551781404 38 38 38 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 -0.0455548862 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1706.9356715094 38 38 38 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 -0.0455825865 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.3478389923 38 38 38 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 -0.0456000118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.4001577268 38 38 38 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 -0.0456112697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.6623234209 38 38 38 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 -0.0456462735 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.7480590075 38 38 38 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 -0.0456543242 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.7270983482 38 38 38 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 -0.0456527297 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= 556 RedAO= T EigKep= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.54D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1281.81360241334 -1281.41219486864 0.401407544697 -1282.33803039286 -0.925835524221 -1282.34220907775 -0.004178684894 -1282.35636445224 -0.014155374490 -1282.35696758957 -0.000603137323 -1282.35706888201 -0.000101292449 -1282.35707820679 -0.000009324776 -1282.35707856933 -0.000000362537 -1282.35707865691 -0.000000087577 -1282.35707865977 -0.000000002869 -1282.35707866071 -0.000000000931 -1282.35707866097 -0.000000000270 -1282.35707866076 0.000000000217 -1282.35707866078 -0.000000000018 -1282.35707866 15 1.278290639860e+03 -6.445770440898e+03 2.165214848925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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. -1.04556956e+00 -3.69428505e-01 -6.48129471e-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 17 8 7 7 7 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 1 -0.013944858 -0.003611622 0.001864247 0.004294476 0.001861248 -0.012779384 0.006678086 -0.006551943 0.007403267 0.007998599 -0.001033839 -0.017673876 -0.011913745 0.009458051 0.004039750 -0.001451987 0.001678840 -0.005513466 0.001889190 0.007323471 0.006482168 0.005403520 -0.008655451 0.000567560 0.001343516 -0.002286768 0.002526641 -0.001623477 -0.003181204 0.009240186 -0.001019795 -0.004543560 -0.002086236 0.007069612 -0.001473837 0.005103269 -0.000553413 -0.000151157 -0.000375536 0.003176637 -0.000152860 0.004630910 0.001159627 0.001055688 -0.004879571 -0.000589992 -0.001178923 0.005312198 -0.002398680 0.000223502 -0.004936319 -0.001241524 -0.004211571 0.016876409 0.005926418 0.001569243 -0.000745201 -0.007264131 0.011007966 -0.011854503 -0.001283228 0.000292903 -0.000384435 -0.000887344 -0.000013552 0.000479545 0.000768941 0.000879036 -0.000260388 0.001094029 -0.000174471 -0.000582163 -0.000741771 -0.000675912 0.000383316 0.000049684 0.000719310 -0.000067878 0.000119267 0.001859699 -0.001440523 -0.001726095 0.000167399 0.000047261 0.001326124 -0.001220671 0.000789392 -0.000475717 -0.000432428 -0.001552488 -0.000770593 -0.000487567 -0.000051169 -0.000650835 0.001742231 -0.000337177 0.000530103 0.000237058 0.000334984 0.001400838 0.000596613 -0.000325780 -0.000856606 -0.000315084 0.000805849 -0.001073694 -0.000192263 -0.000554898 0.000331286 -0.000456875 0.000053600 -0.000092467 0.000329299 -0.000539558 0.017673876 0.004614406 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1282.35996318569 -1282.35996526518 -0.000002079492 -1282.35996526973 -0.000000004540 -1282.35996528848 -0.000000018759 -1282.35996528983 -0.000000001345 -1282.35996529008 -0.000000000253 -1282.35996529011 -0.000000000025 -1282.35996529027 -0.000000000164 -1282.35996529 8 1.277731452679e+03 -6.420894526801e+03 2.153121663214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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) PT41472.600S Sat Jul 3 23:39:21 2021 -1.06497570e+00 -3.86345814e-01 -6.78154890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1282.3599653 9.699E-9 7.708E-6 -3.0546545,-4.5384263,7.5930807,1.2532195,4.5510185,-2.5579325 C01 [X(C15H18Cl1N3O1)] 1.0766726 -0.3354247 0.686729 -0.000009538 -0.000000005 0.000001451 -0.000004039 -0.000002772 0.000010769 0.000003355 -0.000000304 -0.000019798 -0.000012928 0.000005557 0.000019837 0.000017703 -0.000020272 -0.000010313 -0.000016003 -0.000007087 0.000001588 0.000004588 -0.000009276 -0.000003270 0.000003323 0.000005027 -0.000001048 0.000010088 0.000005010 0.000001616 -0.000000817 0.000004688 -0.000021087 0.000002451 -0.000018191 -0.000006239 0.000020563 -0.000001452 0.000019838 -0.000006455 0.000003063 0.000006249 0.000007626 0.000005665 -0.000002801 -0.000002413 0.000005114 -0.000001058 -0.000005874 0.000000131 0.000002536 -0.000001575 0.000001125 -0.000004881 -0.000010834 0.000020981 -0.000010185 0.000022818 0.000006814 -0.000000461 -0.000004910 0.000008061 0.000002928 0.000002397 -0.000002002 0.000000895 0.000001669 -0.000002095 0.000002029 -0.000002751 0.000000212 0.000000316 -0.000002428 -0.000002680 0.000000046 -0.000002243 0.000000304 0.000000981 -0.000000543 0.000001622 0.000000667 -0.000000301 0.000003635 0.000001660 0.000002317 0.000004877 0.000000908 -0.000002679 0.000004652 0.000001640 -0.000006676 -0.000002999 -0.000006223 -0.000011249 -0.000007688 -0.000004506 -0.000000613 -0.000007344 0.000015559 0.000000301 0.000000674 -0.000000379 0.000000259 -0.000002239 0.000000817 -0.000002694 0.000000754 -0.000001856 -0.000001617 0.000000775 0.000002321 0.000008139 -0.000003871 0.000001441 0.000001582 0.000001536 -0.000001988 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES01 PAULAPLA Optimization cyproconazole_RS CONF1 gas EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization cyproconazole_RS CONF1 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 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 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/gas/CONF1/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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7591 1.4235 0.9725 1.3601 1.4571 1.3478 1.3254 1.3228 1.3571 1.5118 1.507 1.52 1.0849 1.5102 1.0851 1.084 1.0833 1.0849 1.5584 1.5361 1.0973 1.5531 1.5355 1.0915 1.0919 1.0921 1.0885 1.0894 1.3998 1.3943 1.3913 1.0847 1.3939 1.0817 1.3918 1.0825 1.3893 1.0825 1.0788 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.452 120.2177 109.136 130.3673 102.7901 102.8707 121.5104 116.288 119.4103 116.2273 113.4102 118.0085 118.605 117.3036 118.5479 114.1253 118.5455 117.6146 118.4879 117.4919 114.2071 112.0875 110.4925 108.0267 110.5944 107.1504 108.3265 106.3408 108.7121 111.61 110.5616 110.6133 108.9733 110.2265 111.6488 109.8992 108.1607 108.4367 108.3836 111.4092 108.6075 107.423 109.297 111.2895 108.7326 120.7173 121.0154 118.2666 121.395 120.3929 118.2107 121.1673 119.2156 119.6134 119.0235 120.8627 120.1138 119.3163 120.6338 120.0498 110.5332 122.8872 126.5796 119.4591 119.7105 120.8303 114.6619 121.7529 123.5846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 16 -159.6545 -40.594 79.6312 175.1594 0.6185 -60.8655 59.5683 177.0082 112.3599 -127.2063 -9.7664 -0.9589 179.0359 -174.7647 5.23 -0.099 179.6196 0.8351 -179.1594 -0.4542 179.8331 1.1823 -143.6412 146.5298 1.7063 140.147 -4.0813 -1.6798 -145.9081 91.4315 -144.7256 -26.3905 162.3453 -73.8118 44.5233 -54.8219 69.021 -172.6439 -143.4866 0.4453 0.0743 144.0062 63.5664 -54.2763 -175.0797 -60.2195 -178.0622 61.1344 -178.091 64.0664 -56.7371 -63.4108 176.3495 56.0492 61.2882 -58.9515 -179.2518 178.4374 58.1976 -62.1027 68.2727 -51.7548 -171.8625 -175.3476 64.625 -55.4828 -53.5729 -173.6004 66.2919 -179.0554 0.6208 62.7596 -117.5641 -58.9837 120.6926 179.4629 -0.9749 -0.2221 179.3402 -179.3733 1.3317 0.3107 -178.9843 -0.077 179.9604 -179.6485 0.3889 -0.0989 179.9632 179.1933 -0.7445 -179.8066 0.2976 0.1562 -179.7395 179.8927 -0.2118 -0.169 179.7265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00246 0.00465 0.00514 0.00615 0.00665 0.00910 0.01515 0.01677 0.01699 0.01743 0.01763 0.01812 0.02117 0.02191 0.02279 0.02316 0.02551 0.02603 0.02811 0.02943 0.02989 0.03229 0.03330 0.03668 0.03973 0.04347 0.04407 0.04640 0.04664 0.04777 0.05400 0.05770 0.05820 0.05969 0.06253 0.06794 0.07224 0.07850 0.08067 0.08083 0.08512 0.10869 0.11332 0.11614 0.11638 0.11903 0.12217 0.12305 0.12710 0.14102 0.14863 0.15209 0.15961 0.16126 0.17401 0.17855 0.18088 0.18476 0.19051 0.19669 0.19801 0.20744 0.21415 0.22685 0.23387 0.24207 0.24868 0.25084 0.25273 0.26102 0.26507 0.27845 0.29074 0.29376 0.29792 0.31026 0.31859 0.33042 0.33601 0.33681 0.34331 0.34471 0.34768 0.34938 0.35028 0.35147 0.35350 0.35418 0.35500 0.35538 0.35943 0.36125 0.36749 0.36883 0.37115 0.37909 0.40343 0.41237 0.41803 0.42688 0.46451 0.46666 0.47870 0.49007 0.50608 0.51634 0.59886 Angle between quadratic step and forces= 68.16 degrees. 1 2 0.00025875 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32427 2.69006 1.83785 2.57024 2.75359 2.54705 2.50472 2.49967 2.56454 2.85691 2.84777 2.87246 2.05024 2.85377 2.05061 2.04845 2.04721 2.05018 2.94501 2.90283 2.07357 2.93501 2.90175 2.06267 2.06337 2.06370 2.05689 2.05871 2.64519 2.63487 2.62917 2.04976 2.63406 2.04404 2.63003 2.04566 2.62544 2.04571 2.03864 2.03919 1.89284 2.09819 1.90478 2.27534 1.79403 1.79543 2.12076 2.02961 2.08410 2.02855 1.97938 2.05964 2.07005 2.04733 2.06905 1.99186 2.06901 2.05276 2.06800 2.05062 1.99329 1.95630 1.92846 1.88542 1.93024 1.87013 1.89065 1.85600 1.89738 1.94796 1.92966 1.93057 1.90194 1.92381 1.94864 1.91810 1.88776 1.89258 1.89165 1.94446 1.89556 1.87489 1.90759 1.94237 1.89774 2.10691 2.11212 2.06414 2.11874 2.10125 2.06317 2.11477 2.08070 2.08765 2.07735 2.10945 2.09638 2.08246 2.10546 2.09527 1.92917 2.14479 2.20923 2.08496 2.08934 2.10889 2.00123 2.12499 2.15696 -2.78650 -0.70850 1.38983 3.05711 0.01079 -1.06230 1.03966 3.08938 1.96105 -2.22017 -0.17046 -0.01674 3.12477 -3.05022 0.09128 -0.00173 3.13495 0.01458 -3.12692 -0.00793 3.13868 0.02063 -2.50701 2.55743 0.02978 2.44603 -0.07123 -0.02932 -2.54658 1.59578 -2.52594 -0.46060 2.83346 -1.28826 0.77708 -0.95682 1.20464 -3.01320 -2.50431 0.00777 0.00130 2.51338 1.10944 -0.94730 -3.05572 -1.05103 -3.10777 1.06700 -3.10827 1.11817 -0.99025 -1.10673 3.07788 0.97824 1.06968 -1.02890 -3.12853 3.11432 1.01574 -1.08390 1.19158 -0.90329 -2.99957 -3.06039 1.12792 -0.96836 -0.93502 -3.02990 1.15701 -3.12511 0.01084 1.09536 -2.05188 -1.02946 2.10648 3.13222 -0.01701 -0.00388 3.13008 -3.13065 0.02324 0.00542 -3.12387 -0.00134 3.14090 -3.13546 0.00679 -0.00173 3.14095 3.12751 -0.01299 -3.13822 0.00519 0.00273 -3.13705 3.13972 -0.00370 -0.00295 3.13682 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00009 0.00008 -0.00003 -0.00007 0.00003 0.00003 0.00006 -0.00005 0.00006 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00000 -0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00005 -0.00009 -0.00005 -0.00003 -0.00002 0.00001 0.00004 0.00004 -0.00007 0.00002 -0.00002 0.00001 -0.00008 0.00015 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00008 0.00007 -0.00003 -0.00003 0.00005 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00015 -0.00001 0.00013 0.00012 0.00029 -0.00003 -0.00005 0.00012 0.00004 0.00004 0.00018 0.00018 -0.00001 -0.00000 -0.00004 -0.00004 0.00003 0.00002 0.00008 0.00011 0.00011 0.00014 -0.00011 -0.00009 -0.00009 -0.00007 0.00018 0.00014 0.00016 0.00021 0.00017 0.00019 0.00016 0.00013 0.00015 0.00001 0.00003 0.00002 0.00003 0.00010 0.00008 0.00016 0.00015 0.00013 0.00021 0.00012 0.00010 0.00018 0.00020 0.00023 0.00020 0.00017 0.00020 0.00017 0.00018 0.00022 0.00019 -0.00013 -0.00012 -0.00026 -0.00010 -0.00009 -0.00023 -0.00009 -0.00008 -0.00022 0.00004 -0.00006 -0.00003 -0.00012 -0.00001 -0.00010 -0.00010 -0.00011 -0.00001 -0.00002 0.00010 0.00014 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 3.32433 2.68998 1.83784 2.57020 2.75365 2.54706 2.50472 2.49963 2.56451 2.85691 2.84778 2.87241 2.05025 2.85375 2.05061 2.04845 2.04720 2.05018 2.94502 2.90286 2.07357 2.93503 2.90175 2.06267 2.06336 2.06368 2.05687 2.05870 2.64517 2.63488 2.62918 2.04976 2.63405 2.04404 2.63001 2.04565 2.62543 2.04571 2.03864 2.03920 1.89275 2.09828 1.90475 2.27527 1.79406 1.79546 2.12082 2.02956 2.08416 2.02848 1.97938 2.05965 2.07004 2.04730 2.06910 1.99185 2.06901 2.05274 2.06805 2.05058 1.99329 1.95629 1.92843 1.88544 1.93023 1.87013 1.89068 1.85602 1.89739 1.94797 1.92967 1.93061 1.90186 1.92376 1.94861 1.91809 1.88778 1.89262 1.89169 1.94439 1.89558 1.87486 1.90760 1.94229 1.89789 2.10690 2.11210 2.06417 2.11873 2.10126 2.06318 2.11476 2.08070 2.08766 2.07733 2.10949 2.09637 2.08243 2.10550 2.09525 1.92917 2.14471 2.20930 2.08493 2.08932 2.10894 2.00119 2.12499 2.15699 -2.78647 -0.70846 1.38977 3.05696 0.01078 -1.06217 1.03978 3.08967 1.96102 -2.22022 -0.17033 -0.01670 3.12480 -3.05004 0.09147 -0.00174 3.13495 0.01454 -3.12696 -0.00789 3.13870 0.02071 -2.50690 2.55753 0.02992 2.44592 -0.07132 -0.02941 -2.54665 1.59596 -2.52580 -0.46044 2.83367 -1.28809 0.77727 -0.95666 1.20477 -3.01306 -2.50430 0.00780 0.00131 2.51341 1.10954 -0.94722 -3.05556 -1.05088 -3.10764 1.06720 -3.10815 1.11827 -0.99007 -1.10653 3.07811 0.97845 1.06985 -1.02870 -3.12836 3.11450 1.01596 -1.08371 1.19145 -0.90341 -2.99983 -3.06049 1.12783 -0.96859 -0.93512 -3.02998 1.15679 -3.12507 0.01078 1.09533 -2.05200 -1.02947 2.10638 3.13212 -0.01712 -0.00388 3.13006 -3.13056 0.02338 0.00543 -3.12382 -0.00135 3.14089 -3.13546 0.00678 -0.00172 3.14095 3.12748 -0.01304 -3.13820 0.00522 0.00275 -3.13702 3.13970 -0.00372 -0.00296 3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001033 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.705738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 19 10 32 4 12 18 20 18 20 7 8 9 21 8 22 23 24 25 10 11 26 12 13 27 28 29 30 31 14 15 16 33 17 34 19 35 19 36 37 38 1.7591 1.4235 0.9725 1.3601 1.4571 1.3478 1.3254 1.3228 1.3571 1.5118 1.507 1.52 1.0849 1.5102 1.0851 1.084 1.0833 1.0849 1.5584 1.5361 1.0973 1.5531 1.5355 1.0915 1.0919 1.0921 1.0885 1.0894 1.3998 1.3943 1.3913 1.0847 1.3939 1.0817 1.3918 1.0825 1.3893 1.0825 1.0788 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 12 3 18 7 7 8 8 9 6 6 8 8 22 6 6 7 7 24 6 6 6 10 10 11 2 2 2 9 9 12 9 9 9 27 27 28 3 3 3 10 10 30 10 10 14 13 13 16 13 13 17 14 14 19 15 15 19 3 3 5 1 1 16 4 4 5 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 18 18 20 20 9 21 9 21 21 22 23 22 23 23 24 25 24 25 25 10 11 26 11 26 26 9 12 13 12 13 13 27 28 29 28 29 29 10 30 31 30 31 31 14 15 15 16 33 33 17 34 34 19 35 35 19 36 36 5 37 37 16 17 17 5 38 38 108.452 120.2177 109.136 130.3673 102.7901 102.8707 121.5104 116.288 119.4103 116.2273 113.4102 118.0085 118.605 117.3036 118.5479 114.1253 118.5455 117.6146 118.4879 117.4919 114.2071 112.0875 110.4925 108.0267 110.5944 107.1504 108.3265 106.3408 108.7121 111.61 110.5616 110.6133 108.9733 110.2265 111.6488 109.8992 108.1607 108.4367 108.3836 111.4092 108.6075 107.423 109.297 111.2895 108.7326 120.7173 121.0154 118.2666 121.395 120.3929 118.2107 121.1673 119.2156 119.6134 119.0235 120.8627 120.1138 119.3163 120.6338 120.0498 110.5332 122.8872 126.5796 119.4591 119.7105 120.8303 114.6619 121.7529 123.5846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 12 18 4 4 4 18 18 18 4 4 12 12 3 3 20 20 18 18 9 9 21 21 9 9 21 21 7 7 7 8 8 8 21 21 21 22 22 23 23 6 6 6 11 11 11 26 26 26 6 6 6 10 10 10 26 26 26 2 2 2 9 9 9 13 13 13 2 2 9 9 12 12 10 10 15 15 10 10 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 4 4 12 12 12 12 12 12 18 18 18 18 20 20 18 18 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 12 13 20 20 10 30 31 10 30 31 5 37 5 37 5 38 3 37 4 38 22 23 22 23 24 25 24 25 10 11 26 10 11 26 10 11 26 24 25 24 25 2 12 13 2 12 13 2 12 13 27 28 29 27 28 29 27 28 29 3 30 31 3 30 31 3 30 31 14 15 14 15 14 15 16 33 16 33 17 34 17 34 19 35 19 35 19 36 19 36 1 17 1 17 1 16 1 -159.6545 -40.594 79.6312 175.1594 0.6185 -60.8655 59.5683 177.0082 112.3599 -127.2063 -9.7664 -0.9589 179.0359 -174.7647 5.23 -0.099 179.6196 0.8351 -179.1594 -0.4542 179.8331 1.1823 -143.6412 146.5298 1.7063 140.147 -4.0813 -1.6798 -145.9081 91.4315 -144.7256 -26.3905 162.3453 -73.8118 44.5233 -54.8219 69.021 -172.6439 -143.4866 0.4453 0.0743 144.0062 63.5664 -54.2763 -175.0797 -60.2195 -178.0622 61.1344 -178.091 64.0664 -56.7371 -63.4108 176.3495 56.0492 61.2882 -58.9515 -179.2518 178.4374 58.1976 -62.1027 68.2727 -51.7548 -171.8625 -175.3476 64.625 -55.4828 -53.5729 -173.6004 66.2919 -179.0554 0.6208 62.7596 -117.5641 -58.9837 120.6926 179.4629 -0.9749 -0.2221 179.3402 -179.3733 1.3317 0.3107 -178.9843 -0.077 179.9604 -179.6485 0.3889 -0.0989 179.9632 179.1933 -0.7445 -179.8066 0.2976 0.1562 -179.7395 179.8927 -0.2118 -0.169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.7270983482 38 38 38 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 -0.0456527297 0.000000 6.749244 0.000000 6.483516 2.960458 0.000000 6.901231 2.838285 1.360111 0.000000 6.367081 4.776078 2.194783 2.258231 0.000000 8.296259 2.922378 4.363814 4.906086 6.552892 0.000000 9.097446 4.096995 4.656876 5.409917 6.796798 1.511811 0.000000 9.278812 4.405069 5.696418 6.350171 7.876433 1.506977 1.510152 0.000000 6.803877 2.388186 3.852890 4.495055 5.914327 1.520039 2.645415 2.613658 0.000000 6.090411 1.423518 2.487509 3.025537 4.460638 2.553571 3.496782 3.939743 1.558431 0.000000 6.698970 2.868588 5.030393 5.450357 6.943885 2.510980 3.856257 3.250905 1.536112 2.544105 0.000000 6.746758 2.420172 1.457138 2.442959 3.619279 2.977399 3.265469 4.257721 2.557566 1.553138 3.918431 0.000000 4.554935 2.448332 2.878886 3.451295 4.266104 3.900675 4.797918 5.127254 2.543926 1.535538 3.017305 2.514142 0.000000 4.018586 3.752875 3.435781 4.342578 4.555191 4.517806 5.119701 5.490781 3.131206 2.552075 3.694350 3.062146 1.399773 0.000000 4.023747 2.781249 3.577645 3.691051 4.484841 4.923915 5.998673 6.211708 3.608821 2.551154 3.627324 3.603989 1.394314 2.398343 0.000000 2.727571 4.880876 4.443654 5.237367 5.022122 5.864367 6.483793 6.782055 4.424358 3.840595 4.710997 4.354977 2.433950 1.391297 2.785156 0.000000 2.728978 4.173925 4.553865 4.705326 4.955353 6.186362 7.204837 7.384078 4.777754 3.839726 4.659044 4.754383 2.428724 2.778896 1.393883 2.418493 0.000000 6.143101 4.192616 1.347840 2.206460 1.322768 5.520928 5.660545 6.757489 4.878170 3.559227 6.037442 2.546374 3.474878 3.607945 4.077378 4.298963 4.701020 0.000000 1.759128 5.035476 4.908881 5.378578 5.197635 6.572567 7.400684 7.620396 5.097989 4.331303 5.111733 5.046715 2.795809 2.398247 2.401982 1.391753 1.389321 4.788116 0.000000 6.795904 4.044388 2.098781 1.325442 1.357095 6.175352 6.602565 7.598755 5.653579 4.134266 6.572965 3.492394 4.184092 4.870008 4.213779 5.490645 4.910824 2.095507 5.496344 0.000000 8.739689 2.615633 4.473023 4.717055 6.626875 1.084942 2.217100 2.212055 2.190451 2.803007 2.868862 3.267254 4.256078 5.128838 5.061707 6.459740 6.407351 5.750732 6.996802 6.036608 0.000000 8.696117 4.483542 4.471782 5.450750 6.499107 2.236933 1.085133 2.227430 2.836137 3.571073 4.181906 3.113462 4.650546 4.687061 5.969376 6.002070 7.057988 5.267917 7.060562 6.523927 3.110997 0.000000 9.953348 4.527302 4.920404 5.542584 7.000501 2.242724 1.083992 2.240583 3.543085 4.152166 4.738829 3.679661 5.557975 5.973961 6.701641 7.355096 7.963470 5.948396 8.235353 6.727936 2.511546 1.820472 0.000000 10.231896 4.991639 6.507796 7.025753 8.701120 2.237155 2.239383 1.083337 3.503237 4.774389 3.899791 5.110909 6.033523 6.505747 7.021586 7.795335 8.235973 7.638214 8.566675 8.313491 2.504381 3.112223 2.544908 0.000000 9.003198 4.939071 6.150200 6.929183 8.275543 2.227928 2.229397 1.084909 2.781226 4.263517 3.209271 4.696618 5.195839 5.334500 6.314475 6.521742 7.352858 7.094066 7.432919 8.123184 3.101245 2.508739 3.116347 1.820575 0.000000 6.580529 3.322366 4.097336 4.998762 6.059518 2.132338 2.713260 2.759877 1.097288 2.154361 2.150270 2.788028 2.716785 2.770251 3.967305 4.028880 4.936454 4.895903 4.950381 6.041409 3.063953 2.503443 3.740321 3.797158 2.582415 0.000000 7.134856 2.539861 5.195140 5.343608 7.075422 2.784239 4.277025 3.675385 2.170353 2.793099 1.091520 4.215081 3.407269 4.377241 3.710956 5.366966 4.835286 6.314736 5.549597 6.501565 2.711404 4.798900 4.989949 4.103802 3.876891 3.060680 0.000000 5.741489 3.254875 5.178229 5.621953 6.873005 3.470977 4.720931 4.212399 2.188471 2.795828 1.091891 4.246769 2.665381 3.194281 3.079361 3.965109 3.872679 6.017908 4.248032 6.600800 3.875104 4.864964 5.653406 4.930325 4.008640 2.493431 1.768215 0.000000 7.436110 3.858889 5.946918 6.441010 7.921835 2.720676 3.900220 2.917773 2.166610 3.494330 1.092065 4.716577 4.000894 4.463991 4.666500 5.434353 5.604477 6.942947 5.931865 7.592308 3.188864 4.260925 4.814920 3.449040 2.645334 2.492748 1.771435 1.771144 0.000000 7.810412 2.602500 2.078498 2.722545 4.204186 2.649190 2.738577 3.889148 2.819964 2.171245 4.216442 1.088461 3.456455 4.095939 4.465971 5.420238 5.707469 3.250915 6.094786 3.888843 2.743481 2.826236 2.875494 4.595716 4.541762 3.209193 4.377912 4.776664 4.905024 0.000000 6.690609 3.368038 2.064153 3.315431 3.932427 3.247973 3.182306 4.248927 2.776880 2.197216 4.221210 1.089422 2.818874 2.844001 4.095405 4.114304 5.067468 2.662161 5.063039 4.151602 3.824912 2.673446 3.711188 5.208605 4.504360 2.565586 4.753143 4.475690 4.878537 1.770092 0.000000 6.841637 0.972547 2.489970 2.003834 4.082750 3.659665 4.641416 5.165502 3.222227 1.961792 3.824267 2.434173 2.773197 4.064673 2.926799 5.112434 4.255803 3.705168 5.175549 3.192982 3.285100 4.969935 4.925532 5.738422 5.759590 4.054882 3.484909 4.122003 4.825749 2.597442 3.489266 0.000000 4.858066 4.141562 3.558919 4.687344 4.857627 4.219482 4.533611 4.998933 3.004003 2.759880 3.845005 2.924744 2.161534 1.084688 3.389317 2.130500 3.863361 3.712625 3.372506 5.286193 4.996028 3.928317 5.411990 6.063290 4.771201 2.327503 4.672903 3.544954 4.440294 3.873030 2.350583 4.504802 0.000000 4.874335 2.383685 3.790814 3.541045 4.737708 4.946847 6.149834 6.312713 3.826056 2.738977 3.710379 3.860468 2.141580 3.379597 1.081659 3.866739 2.145448 4.493991 3.381543 4.153204 4.851529 6.299149 6.749278 6.998752 6.554579 4.439218 3.471585 3.342342 4.781053 4.530247 4.576865 2.441950 4.286870 0.000000 2.862596 5.855696 5.164699 6.084459 5.606227 6.524451 6.974509 7.288236 5.132232 4.708417 5.468919 5.051735 3.416369 2.157024 3.867659 1.082515 3.397115 4.840385 2.149556 6.259774 7.226582 6.358285 7.869519 8.334865 6.913980 4.543468 6.232890 4.726466 6.062371 6.106330 4.606749 6.097691 2.459510 4.949224 0.000000 2.864855 4.789879 5.332345 5.257909 5.500115 7.031910 8.132737 8.260560 5.666124 4.707257 5.389433 5.654301 3.409845 3.861429 2.156982 3.397094 1.082545 5.463130 2.146715 5.338196 7.143505 8.054478 8.857270 9.054983 8.261026 5.921743 5.406794 4.588553 6.330948 6.554004 6.061142 4.791402 4.945843 2.480035 4.287151 0.000000 6.035535 4.846686 2.135309 3.234420 2.148102 5.736636 5.699807 6.815314 5.045034 3.939420 6.259793 2.886077 3.726178 3.447380 4.515402 4.046349 4.992770 1.078801 4.777149 3.152217 6.147843 5.115499 6.064593 7.765749 7.022518 4.823501 6.705307 6.188371 7.075632 3.653766 2.567301 4.520494 3.326285 5.122370 4.363599 5.848734 0.000000 7.294346 4.648548 3.138588 2.103956 2.150885 6.993273 7.495868 8.449199 6.507952 4.978773 7.308800 4.474447 5.003597 5.781170 4.791937 6.302389 5.399151 3.137832 6.118049 1.079095 6.731760 7.498776 7.560793 9.099055 9.021823 6.984758 7.112073 7.324642 8.352830 4.776831 5.201893 3.720940 6.284962 4.557837 7.102919 5.631912 4.165366 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118530 0.2249219 0.1685894 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= 556 RedAO= T EigKep= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.54D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.35996529024 -1282.35996529018 0.000000000052 -1282.35996529 2 1.277731453265e+03 -6.420894526293e+03 2.153121662119e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 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= 840000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.15% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 2.26D+02 6.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 6.36D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 5.31D-01 5.93D-02. 114 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 2.71D-03 3.30D-03. 114 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 7.03D-06 1.92D-04. 108 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 1.18D-08 8.62D-06. 35 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 1.38D-11 2.96D-07. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 1.48D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 716 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.543 3.653 184.180 0.268 6.042 178.705 345.427 3.532 257.305 -5.836 20.236 321.741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43370.400S Sun Jul 4 00:24:35 2021 -1.06497567e+00 -3.86345712e-01 -6.78154389e-01 2.50543430e+02 3.65305642e+00 1.84179832e+02 2.68011199e-01 6.04159321e+00 1.78705229e+02 -1.9621 -0.6192 -0.0022 -0.0017 -0.0017 3.0731 28.7664 40.2478 48.2376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7631 40.2461 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-0.000001987 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/gas/CONF1/op #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 cyproconazole_RS CONF1 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 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 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.7270983482 38 38 38 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 -0.0456527297 0.000000 6.749244 0.000000 6.483516 2.960458 0.000000 6.901231 2.838285 1.360111 0.000000 6.367081 4.776078 2.194783 2.258231 0.000000 8.296259 2.922378 4.363814 4.906086 6.552892 0.000000 9.097446 4.096995 4.656876 5.409917 6.796798 1.511811 0.000000 9.278812 4.405069 5.696418 6.350171 7.876433 1.506977 1.510152 0.000000 6.803877 2.388186 3.852890 4.495055 5.914327 1.520039 2.645415 2.613658 0.000000 6.090411 1.423518 2.487509 3.025537 4.460638 2.553571 3.496782 3.939743 1.558431 0.000000 6.698970 2.868588 5.030393 5.450357 6.943885 2.510980 3.856257 3.250905 1.536112 2.544105 0.000000 6.746758 2.420172 1.457138 2.442959 3.619279 2.977399 3.265469 4.257721 2.557566 1.553138 3.918431 0.000000 4.554935 2.448332 2.878886 3.451295 4.266104 3.900675 4.797918 5.127254 2.543926 1.535538 3.017305 2.514142 0.000000 4.018586 3.752875 3.435781 4.342578 4.555191 4.517806 5.119701 5.490781 3.131206 2.552075 3.694350 3.062146 1.399773 0.000000 4.023747 2.781249 3.577645 3.691051 4.484841 4.923915 5.998673 6.211708 3.608821 2.551154 3.627324 3.603989 1.394314 2.398343 0.000000 2.727571 4.880876 4.443654 5.237367 5.022122 5.864367 6.483793 6.782055 4.424358 3.840595 4.710997 4.354977 2.433950 1.391297 2.785156 0.000000 2.728978 4.173925 4.553865 4.705326 4.955353 6.186362 7.204837 7.384078 4.777754 3.839726 4.659044 4.754383 2.428724 2.778896 1.393883 2.418493 0.000000 6.143101 4.192616 1.347840 2.206460 1.322768 5.520928 5.660545 6.757489 4.878170 3.559227 6.037442 2.546374 3.474878 3.607945 4.077378 4.298963 4.701020 0.000000 1.759128 5.035476 4.908881 5.378578 5.197635 6.572567 7.400684 7.620396 5.097989 4.331303 5.111733 5.046715 2.795809 2.398247 2.401982 1.391753 1.389321 4.788116 0.000000 6.795904 4.044388 2.098781 1.325442 1.357095 6.175352 6.602565 7.598755 5.653579 4.134266 6.572965 3.492394 4.184092 4.870008 4.213779 5.490645 4.910824 2.095507 5.496344 0.000000 8.739689 2.615633 4.473023 4.717055 6.626875 1.084942 2.217100 2.212055 2.190451 2.803007 2.868862 3.267254 4.256078 5.128838 5.061707 6.459740 6.407351 5.750732 6.996802 6.036608 0.000000 8.696117 4.483542 4.471782 5.450750 6.499107 2.236933 1.085133 2.227430 2.836137 3.571073 4.181906 3.113462 4.650546 4.687061 5.969376 6.002070 7.057988 5.267917 7.060562 6.523927 3.110997 0.000000 9.953348 4.527302 4.920404 5.542584 7.000501 2.242724 1.083992 2.240583 3.543085 4.152166 4.738829 3.679661 5.557975 5.973961 6.701641 7.355096 7.963470 5.948396 8.235353 6.727936 2.511546 1.820472 0.000000 10.231896 4.991639 6.507796 7.025753 8.701120 2.237155 2.239383 1.083337 3.503237 4.774389 3.899791 5.110909 6.033523 6.505747 7.021586 7.795335 8.235973 7.638214 8.566675 8.313491 2.504381 3.112223 2.544908 0.000000 9.003198 4.939071 6.150200 6.929183 8.275543 2.227928 2.229397 1.084909 2.781226 4.263517 3.209271 4.696618 5.195839 5.334500 6.314475 6.521742 7.352858 7.094066 7.432919 8.123184 3.101245 2.508739 3.116347 1.820575 0.000000 6.580529 3.322366 4.097336 4.998762 6.059518 2.132338 2.713260 2.759877 1.097288 2.154361 2.150270 2.788028 2.716785 2.770251 3.967305 4.028880 4.936454 4.895903 4.950381 6.041409 3.063953 2.503443 3.740321 3.797158 2.582415 0.000000 7.134856 2.539861 5.195140 5.343608 7.075422 2.784239 4.277025 3.675385 2.170353 2.793099 1.091520 4.215081 3.407269 4.377241 3.710956 5.366966 4.835286 6.314736 5.549597 6.501565 2.711404 4.798900 4.989949 4.103802 3.876891 3.060680 0.000000 5.741489 3.254875 5.178229 5.621953 6.873005 3.470977 4.720931 4.212399 2.188471 2.795828 1.091891 4.246769 2.665381 3.194281 3.079361 3.965109 3.872679 6.017908 4.248032 6.600800 3.875104 4.864964 5.653406 4.930325 4.008640 2.493431 1.768215 0.000000 7.436110 3.858889 5.946918 6.441010 7.921835 2.720676 3.900220 2.917773 2.166610 3.494330 1.092065 4.716577 4.000894 4.463991 4.666500 5.434353 5.604477 6.942947 5.931865 7.592308 3.188864 4.260925 4.814920 3.449040 2.645334 2.492748 1.771435 1.771144 0.000000 7.810412 2.602500 2.078498 2.722545 4.204186 2.649190 2.738577 3.889148 2.819964 2.171245 4.216442 1.088461 3.456455 4.095939 4.465971 5.420238 5.707469 3.250915 6.094786 3.888843 2.743481 2.826236 2.875494 4.595716 4.541762 3.209193 4.377912 4.776664 4.905024 0.000000 6.690609 3.368038 2.064153 3.315431 3.932427 3.247973 3.182306 4.248927 2.776880 2.197216 4.221210 1.089422 2.818874 2.844001 4.095405 4.114304 5.067468 2.662161 5.063039 4.151602 3.824912 2.673446 3.711188 5.208605 4.504360 2.565586 4.753143 4.475690 4.878537 1.770092 0.000000 6.841637 0.972547 2.489970 2.003834 4.082750 3.659665 4.641416 5.165502 3.222227 1.961792 3.824267 2.434173 2.773197 4.064673 2.926799 5.112434 4.255803 3.705168 5.175549 3.192982 3.285100 4.969935 4.925532 5.738422 5.759590 4.054882 3.484909 4.122003 4.825749 2.597442 3.489266 0.000000 4.858066 4.141562 3.558919 4.687344 4.857627 4.219482 4.533611 4.998933 3.004003 2.759880 3.845005 2.924744 2.161534 1.084688 3.389317 2.130500 3.863361 3.712625 3.372506 5.286193 4.996028 3.928317 5.411990 6.063290 4.771201 2.327503 4.672903 3.544954 4.440294 3.873030 2.350583 4.504802 0.000000 4.874335 2.383685 3.790814 3.541045 4.737708 4.946847 6.149834 6.312713 3.826056 2.738977 3.710379 3.860468 2.141580 3.379597 1.081659 3.866739 2.145448 4.493991 3.381543 4.153204 4.851529 6.299149 6.749278 6.998752 6.554579 4.439218 3.471585 3.342342 4.781053 4.530247 4.576865 2.441950 4.286870 0.000000 2.862596 5.855696 5.164699 6.084459 5.606227 6.524451 6.974509 7.288236 5.132232 4.708417 5.468919 5.051735 3.416369 2.157024 3.867659 1.082515 3.397115 4.840385 2.149556 6.259774 7.226582 6.358285 7.869519 8.334865 6.913980 4.543468 6.232890 4.726466 6.062371 6.106330 4.606749 6.097691 2.459510 4.949224 0.000000 2.864855 4.789879 5.332345 5.257909 5.500115 7.031910 8.132737 8.260560 5.666124 4.707257 5.389433 5.654301 3.409845 3.861429 2.156982 3.397094 1.082545 5.463130 2.146715 5.338196 7.143505 8.054478 8.857270 9.054983 8.261026 5.921743 5.406794 4.588553 6.330948 6.554004 6.061142 4.791402 4.945843 2.480035 4.287151 0.000000 6.035535 4.846686 2.135309 3.234420 2.148102 5.736636 5.699807 6.815314 5.045034 3.939420 6.259793 2.886077 3.726178 3.447380 4.515402 4.046349 4.992770 1.078801 4.777149 3.152217 6.147843 5.115499 6.064593 7.765749 7.022518 4.823501 6.705307 6.188371 7.075632 3.653766 2.567301 4.520494 3.326285 5.122370 4.363599 5.848734 0.000000 7.294346 4.648548 3.138588 2.103956 2.150885 6.993273 7.495868 8.449199 6.507952 4.978773 7.308800 4.474447 5.003597 5.781170 4.791937 6.302389 5.399151 3.137832 6.118049 1.079095 6.731760 7.498776 7.560793 9.099055 9.021823 6.984758 7.112073 7.324642 8.352830 4.776831 5.201893 3.720940 6.284962 4.557837 7.102919 5.631912 4.165366 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118530 0.2249219 0.1685894 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= 556 RedAO= T EigKep= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.54D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.35996529017 -1282.35996529 1 1.277731452998e+03 -6.420894526075e+03 2.153121662168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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. PT316.300S Sun Jul 4 00:24:55 2021 GINC-CIBELES01 PAULAPLA 04-Jul-2021 0 Wavefunction cyproconazole_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3599653 RMSD=2.947e-09 Dipole=1.0766727,-0.3354245,0.6867279 Quadrupole=-3.0546553,-4.5384253,7.5930806,1.2532199,4.5510209,-2.5579334 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6160720887 -1.6507353616 0.393728195 0 1.5203003128 0.2172339341 -1.7057749074 0 0.610265223 2.185195646 0.3099811186 0 0.5280613095 2.757962716 -0.9209054234 0 -1.0445479069 3.6199951789 0.4514672414 0 3.6372573439 -0.9368810129 -0.0544713588 0 4.3657481345 -0.4308306616 1.1697780212 0 4.6584102491 -1.8098487536 0.6282840837 0 2.1685055992 -1.3247618698 -0.0012184723 0 1.2334934035 -0.129286584 -0.3551935164 0 1.8936200851 -2.5185504412 -0.9280124093 0 1.5452939451 1.093694414 0.5499783909 0 -0.2395566138 -0.5226869192 -0.172884832 0 -0.733552428 -0.879885652 1.0871716281 0 -1.1209087669 -0.5275006079 -1.253304211 0 -2.0680607504 -1.2280377898 1.2704323394 0 -2.461632992 -0.8715755341 -1.0890477592 0 -0.3450217653 2.7070348072 1.1048288541 0 -2.9253381642 -1.217473523 0.1741015436 0 -0.47756501 3.6100607756 -0.781471224 0 3.9345878434 -0.503834207 -1.0037678147 0 3.813720217 -0.3689295523 2.101951869 0 5.1135465694 0.3440027403 1.045401363 0 5.6072168119 -1.9802463041 0.1339676198 0 4.2943547564 -2.6589165507 1.1971201386 0 1.9338063496 -1.6254992529 1.0276223275 0 2.0911583609 -2.24394566 -1.9657918893 0 0.8570184323 -2.8539842917 -0.8561368188 0 2.5450774485 -3.3535901754 -0.6617102002 0 2.5532698629 1.4477102316 0.341640466 0 1.4774731983 0.8321820074 1.6053702364 0 1.215195305 1.1274625693 -1.8614721708 0 -0.0757918801 -0.8981938236 1.9494737028 0 -0.7517825256 -0.2700955438 -2.2369070582 0 -2.4407980743 -1.5034981519 2.2487102607 0 -3.1385419592 -0.8718530948 -1.9338541681 0 -0.4891495647 2.3974672213 2.1281599316 0 -0.8033400091 4.2417915939 -1.5934026899 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/gas/CONF1/op #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 cyproconazole_RS CONF1 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 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 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 77 77 1707.7270983482 38 38 38 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 -0.0456527297 0.000000 6.749244 0.000000 6.483516 2.960458 0.000000 6.901231 2.838285 1.360111 0.000000 6.367081 4.776078 2.194783 2.258231 0.000000 8.296259 2.922378 4.363814 4.906086 6.552892 0.000000 9.097446 4.096995 4.656876 5.409917 6.796798 1.511811 0.000000 9.278812 4.405069 5.696418 6.350171 7.876433 1.506977 1.510152 0.000000 6.803877 2.388186 3.852890 4.495055 5.914327 1.520039 2.645415 2.613658 0.000000 6.090411 1.423518 2.487509 3.025537 4.460638 2.553571 3.496782 3.939743 1.558431 0.000000 6.698970 2.868588 5.030393 5.450357 6.943885 2.510980 3.856257 3.250905 1.536112 2.544105 0.000000 6.746758 2.420172 1.457138 2.442959 3.619279 2.977399 3.265469 4.257721 2.557566 1.553138 3.918431 0.000000 4.554935 2.448332 2.878886 3.451295 4.266104 3.900675 4.797918 5.127254 2.543926 1.535538 3.017305 2.514142 0.000000 4.018586 3.752875 3.435781 4.342578 4.555191 4.517806 5.119701 5.490781 3.131206 2.552075 3.694350 3.062146 1.399773 0.000000 4.023747 2.781249 3.577645 3.691051 4.484841 4.923915 5.998673 6.211708 3.608821 2.551154 3.627324 3.603989 1.394314 2.398343 0.000000 2.727571 4.880876 4.443654 5.237367 5.022122 5.864367 6.483793 6.782055 4.424358 3.840595 4.710997 4.354977 2.433950 1.391297 2.785156 0.000000 2.728978 4.173925 4.553865 4.705326 4.955353 6.186362 7.204837 7.384078 4.777754 3.839726 4.659044 4.754383 2.428724 2.778896 1.393883 2.418493 0.000000 6.143101 4.192616 1.347840 2.206460 1.322768 5.520928 5.660545 6.757489 4.878170 3.559227 6.037442 2.546374 3.474878 3.607945 4.077378 4.298963 4.701020 0.000000 1.759128 5.035476 4.908881 5.378578 5.197635 6.572567 7.400684 7.620396 5.097989 4.331303 5.111733 5.046715 2.795809 2.398247 2.401982 1.391753 1.389321 4.788116 0.000000 6.795904 4.044388 2.098781 1.325442 1.357095 6.175352 6.602565 7.598755 5.653579 4.134266 6.572965 3.492394 4.184092 4.870008 4.213779 5.490645 4.910824 2.095507 5.496344 0.000000 8.739689 2.615633 4.473023 4.717055 6.626875 1.084942 2.217100 2.212055 2.190451 2.803007 2.868862 3.267254 4.256078 5.128838 5.061707 6.459740 6.407351 5.750732 6.996802 6.036608 0.000000 8.696117 4.483542 4.471782 5.450750 6.499107 2.236933 1.085133 2.227430 2.836137 3.571073 4.181906 3.113462 4.650546 4.687061 5.969376 6.002070 7.057988 5.267917 7.060562 6.523927 3.110997 0.000000 9.953348 4.527302 4.920404 5.542584 7.000501 2.242724 1.083992 2.240583 3.543085 4.152166 4.738829 3.679661 5.557975 5.973961 6.701641 7.355096 7.963470 5.948396 8.235353 6.727936 2.511546 1.820472 0.000000 10.231896 4.991639 6.507796 7.025753 8.701120 2.237155 2.239383 1.083337 3.503237 4.774389 3.899791 5.110909 6.033523 6.505747 7.021586 7.795335 8.235973 7.638214 8.566675 8.313491 2.504381 3.112223 2.544908 0.000000 9.003198 4.939071 6.150200 6.929183 8.275543 2.227928 2.229397 1.084909 2.781226 4.263517 3.209271 4.696618 5.195839 5.334500 6.314475 6.521742 7.352858 7.094066 7.432919 8.123184 3.101245 2.508739 3.116347 1.820575 0.000000 6.580529 3.322366 4.097336 4.998762 6.059518 2.132338 2.713260 2.759877 1.097288 2.154361 2.150270 2.788028 2.716785 2.770251 3.967305 4.028880 4.936454 4.895903 4.950381 6.041409 3.063953 2.503443 3.740321 3.797158 2.582415 0.000000 7.134856 2.539861 5.195140 5.343608 7.075422 2.784239 4.277025 3.675385 2.170353 2.793099 1.091520 4.215081 3.407269 4.377241 3.710956 5.366966 4.835286 6.314736 5.549597 6.501565 2.711404 4.798900 4.989949 4.103802 3.876891 3.060680 0.000000 5.741489 3.254875 5.178229 5.621953 6.873005 3.470977 4.720931 4.212399 2.188471 2.795828 1.091891 4.246769 2.665381 3.194281 3.079361 3.965109 3.872679 6.017908 4.248032 6.600800 3.875104 4.864964 5.653406 4.930325 4.008640 2.493431 1.768215 0.000000 7.436110 3.858889 5.946918 6.441010 7.921835 2.720676 3.900220 2.917773 2.166610 3.494330 1.092065 4.716577 4.000894 4.463991 4.666500 5.434353 5.604477 6.942947 5.931865 7.592308 3.188864 4.260925 4.814920 3.449040 2.645334 2.492748 1.771435 1.771144 0.000000 7.810412 2.602500 2.078498 2.722545 4.204186 2.649190 2.738577 3.889148 2.819964 2.171245 4.216442 1.088461 3.456455 4.095939 4.465971 5.420238 5.707469 3.250915 6.094786 3.888843 2.743481 2.826236 2.875494 4.595716 4.541762 3.209193 4.377912 4.776664 4.905024 0.000000 6.690609 3.368038 2.064153 3.315431 3.932427 3.247973 3.182306 4.248927 2.776880 2.197216 4.221210 1.089422 2.818874 2.844001 4.095405 4.114304 5.067468 2.662161 5.063039 4.151602 3.824912 2.673446 3.711188 5.208605 4.504360 2.565586 4.753143 4.475690 4.878537 1.770092 0.000000 6.841637 0.972547 2.489970 2.003834 4.082750 3.659665 4.641416 5.165502 3.222227 1.961792 3.824267 2.434173 2.773197 4.064673 2.926799 5.112434 4.255803 3.705168 5.175549 3.192982 3.285100 4.969935 4.925532 5.738422 5.759590 4.054882 3.484909 4.122003 4.825749 2.597442 3.489266 0.000000 4.858066 4.141562 3.558919 4.687344 4.857627 4.219482 4.533611 4.998933 3.004003 2.759880 3.845005 2.924744 2.161534 1.084688 3.389317 2.130500 3.863361 3.712625 3.372506 5.286193 4.996028 3.928317 5.411990 6.063290 4.771201 2.327503 4.672903 3.544954 4.440294 3.873030 2.350583 4.504802 0.000000 4.874335 2.383685 3.790814 3.541045 4.737708 4.946847 6.149834 6.312713 3.826056 2.738977 3.710379 3.860468 2.141580 3.379597 1.081659 3.866739 2.145448 4.493991 3.381543 4.153204 4.851529 6.299149 6.749278 6.998752 6.554579 4.439218 3.471585 3.342342 4.781053 4.530247 4.576865 2.441950 4.286870 0.000000 2.862596 5.855696 5.164699 6.084459 5.606227 6.524451 6.974509 7.288236 5.132232 4.708417 5.468919 5.051735 3.416369 2.157024 3.867659 1.082515 3.397115 4.840385 2.149556 6.259774 7.226582 6.358285 7.869519 8.334865 6.913980 4.543468 6.232890 4.726466 6.062371 6.106330 4.606749 6.097691 2.459510 4.949224 0.000000 2.864855 4.789879 5.332345 5.257909 5.500115 7.031910 8.132737 8.260560 5.666124 4.707257 5.389433 5.654301 3.409845 3.861429 2.156982 3.397094 1.082545 5.463130 2.146715 5.338196 7.143505 8.054478 8.857270 9.054983 8.261026 5.921743 5.406794 4.588553 6.330948 6.554004 6.061142 4.791402 4.945843 2.480035 4.287151 0.000000 6.035535 4.846686 2.135309 3.234420 2.148102 5.736636 5.699807 6.815314 5.045034 3.939420 6.259793 2.886077 3.726178 3.447380 4.515402 4.046349 4.992770 1.078801 4.777149 3.152217 6.147843 5.115499 6.064593 7.765749 7.022518 4.823501 6.705307 6.188371 7.075632 3.653766 2.567301 4.520494 3.326285 5.122370 4.363599 5.848734 0.000000 7.294346 4.648548 3.138588 2.103956 2.150885 6.993273 7.495868 8.449199 6.507952 4.978773 7.308800 4.474447 5.003597 5.781170 4.791937 6.302389 5.399151 3.137832 6.118049 1.079095 6.731760 7.498776 7.560793 9.099055 9.021823 6.984758 7.112073 7.324642 8.352830 4.776831 5.201893 3.720940 6.284962 4.557837 7.102919 5.631912 4.165366 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118530 0.2249219 0.1685894 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= 556 RedAO= T EigKep= 1.12D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 6.54D-07 NBFU= 554 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.35996529017 -1282.35996529 1 1.277731452998e+03 -6.420894526075e+03 2.153121662168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830476003 LenY= 2830143651 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 5.0645 244.81 0.0061 0.000 76 78 -0.20545 76 79 0.27125 77 78 0.51594 77 79 0.31083 -1282.17384758 2 Singlet-A 5.5600 222.99 0.1431 0.000 76 78 -0.21361 77 78 -0.35299 77 79 0.53079 77 80 0.15043 3 Singlet-A 5.6684 218.73 0.0226 0.000 76 78 0.11325 77 78 0.11838 77 80 0.67613 4 Singlet-A 5.7573 215.35 0.0010 0.000 77 81 0.66884 77 82 -0.13580 77 83 -0.10313 77 85 0.10018 5 Singlet-A 5.9221 209.36 0.0071 0.000 74 78 0.25601 75 78 0.59406 76 78 0.27293 6 Singlet-A 6.0669 204.36 0.0071 0.000 72 80 -0.16421 73 80 0.11088 74 79 0.25712 75 79 0.53552 76 79 0.29038 7 Singlet-A 6.0890 203.62 0.0084 0.000 72 80 -0.21941 73 80 0.14867 74 78 0.57289 75 78 -0.17536 76 78 -0.15035 8 Singlet-A 6.0987 203.30 0.0090 0.000 72 79 0.14796 72 80 0.45395 72 81 -0.11356 73 79 -0.10211 73 80 -0.26829 74 78 0.28342 75 79 0.15839 75 80 -0.16155 76 78 -0.11272 9 Singlet-A 6.2067 199.76 0.0156 0.000 74 79 0.34564 76 79 -0.26032 76 80 -0.30870 77 81 -0.11679 77 82 -0.20026 77 83 -0.13667 77 85 0.28096 10 Singlet-A 6.2104 199.64 0.0090 0.000 74 79 -0.27707 76 79 0.16864 76 80 0.20949 77 81 -0.15651 77 82 -0.27129 77 83 -0.19740 77 84 -0.11842 77 85 0.39108 PT21835.800S Sun Jul 4 00:47:41 2021 GINC-CIBELES01 PAULAPLA 04-Jul-2021 0 Electronic spectrum cyproconazole_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.3599653 RMSD=3.634e-09 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6160720887 -1.6507353616 0.393728195 0 1.5203003128 0.2172339341 -1.7057749074 0 0.610265223 2.185195646 0.3099811186 0 0.5280613095 2.757962716 -0.9209054234 0 -1.0445479069 3.6199951789 0.4514672414 0 3.6372573439 -0.9368810129 -0.0544713588 0 4.3657481345 -0.4308306616 1.1697780212 0 4.6584102491 -1.8098487536 0.6282840837 0 2.1685055992 -1.3247618698 -0.0012184723 0 1.2334934035 -0.129286584 -0.3551935164 0 1.8936200851 -2.5185504412 -0.9280124093 0 1.5452939451 1.093694414 0.5499783909 0 -0.2395566138 -0.5226869192 -0.172884832 0 -0.733552428 -0.879885652 1.0871716281 0 -1.1209087669 -0.5275006079 -1.253304211 0 -2.0680607504 -1.2280377898 1.2704323394 0 -2.461632992 -0.8715755341 -1.0890477592 0 -0.3450217653 2.7070348072 1.1048288541 0 -2.9253381642 -1.217473523 0.1741015436 0 -0.47756501 3.6100607756 -0.781471224 0 3.9345878434 -0.503834207 -1.0037678147 0 3.813720217 -0.3689295523 2.101951869 0 5.1135465694 0.3440027403 1.045401363 0 5.6072168119 -1.9802463041 0.1339676198 0 4.2943547564 -2.6589165507 1.1971201386 0 1.9338063496 -1.6254992529 1.0276223275 0 2.0911583609 -2.24394566 -1.9657918893 0 0.8570184323 -2.8539842917 -0.8561368188 0 2.5450774485 -3.3535901754 -0.6617102002 0 2.5532698629 1.4477102316 0.341640466 0 1.4774731983 0.8321820074 1.6053702364 0 1.215195305 1.1274625693 -1.8614721708 0 -0.0757918801 -0.8981938236 1.9494737028 0 -0.7517825256 -0.2700955438 -2.2369070582 0 -2.4407980743 -1.5034981519 2.2487102607 0 -3.1385419592 -0.8718530948 -1.9338541681 0 -0.4891495647 2.3974672213 2.1281599316 0 -0.8033400091 4.2417915939 -1.5934026899 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H18ClN3O)] 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/cyproconazole_RS/gas/CONF1/op #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 cyproconazole_RS CONF1 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 35 16 14 14 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 2 2 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 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 77 77 1707.7270983482 38 38 38 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 -0.0456527297 0.000000 6.749244 0.000000 6.483516 2.960458 0.000000 6.901231 2.838285 1.360111 0.000000 6.367081 4.776078 2.194783 2.258231 0.000000 8.296259 2.922378 4.363814 4.906086 6.552892 0.000000 9.097446 4.096995 4.656876 5.409917 6.796798 1.511811 0.000000 9.278812 4.405069 5.696418 6.350171 7.876433 1.506977 1.510152 0.000000 6.803877 2.388186 3.852890 4.495055 5.914327 1.520039 2.645415 2.613658 0.000000 6.090411 1.423518 2.487509 3.025537 4.460638 2.553571 3.496782 3.939743 1.558431 0.000000 6.698970 2.868588 5.030393 5.450357 6.943885 2.510980 3.856257 3.250905 1.536112 2.544105 0.000000 6.746758 2.420172 1.457138 2.442959 3.619279 2.977399 3.265469 4.257721 2.557566 1.553138 3.918431 0.000000 4.554935 2.448332 2.878886 3.451295 4.266104 3.900675 4.797918 5.127254 2.543926 1.535538 3.017305 2.514142 0.000000 4.018586 3.752875 3.435781 4.342578 4.555191 4.517806 5.119701 5.490781 3.131206 2.552075 3.694350 3.062146 1.399773 0.000000 4.023747 2.781249 3.577645 3.691051 4.484841 4.923915 5.998673 6.211708 3.608821 2.551154 3.627324 3.603989 1.394314 2.398343 0.000000 2.727571 4.880876 4.443654 5.237367 5.022122 5.864367 6.483793 6.782055 4.424358 3.840595 4.710997 4.354977 2.433950 1.391297 2.785156 0.000000 2.728978 4.173925 4.553865 4.705326 4.955353 6.186362 7.204837 7.384078 4.777754 3.839726 4.659044 4.754383 2.428724 2.778896 1.393883 2.418493 0.000000 6.143101 4.192616 1.347840 2.206460 1.322768 5.520928 5.660545 6.757489 4.878170 3.559227 6.037442 2.546374 3.474878 3.607945 4.077378 4.298963 4.701020 0.000000 1.759128 5.035476 4.908881 5.378578 5.197635 6.572567 7.400684 7.620396 5.097989 4.331303 5.111733 5.046715 2.795809 2.398247 2.401982 1.391753 1.389321 4.788116 0.000000 6.795904 4.044388 2.098781 1.325442 1.357095 6.175352 6.602565 7.598755 5.653579 4.134266 6.572965 3.492394 4.184092 4.870008 4.213779 5.490645 4.910824 2.095507 5.496344 0.000000 8.739689 2.615633 4.473023 4.717055 6.626875 1.084942 2.217100 2.212055 2.190451 2.803007 2.868862 3.267254 4.256078 5.128838 5.061707 6.459740 6.407351 5.750732 6.996802 6.036608 0.000000 8.696117 4.483542 4.471782 5.450750 6.499107 2.236933 1.085133 2.227430 2.836137 3.571073 4.181906 3.113462 4.650546 4.687061 5.969376 6.002070 7.057988 5.267917 7.060562 6.523927 3.110997 0.000000 9.953348 4.527302 4.920404 5.542584 7.000501 2.242724 1.083992 2.240583 3.543085 4.152166 4.738829 3.679661 5.557975 5.973961 6.701641 7.355096 7.963470 5.948396 8.235353 6.727936 2.511546 1.820472 0.000000 10.231896 4.991639 6.507796 7.025753 8.701120 2.237155 2.239383 1.083337 3.503237 4.774389 3.899791 5.110909 6.033523 6.505747 7.021586 7.795335 8.235973 7.638214 8.566675 8.313491 2.504381 3.112223 2.544908 0.000000 9.003198 4.939071 6.150200 6.929183 8.275543 2.227928 2.229397 1.084909 2.781226 4.263517 3.209271 4.696618 5.195839 5.334500 6.314475 6.521742 7.352858 7.094066 7.432919 8.123184 3.101245 2.508739 3.116347 1.820575 0.000000 6.580529 3.322366 4.097336 4.998762 6.059518 2.132338 2.713260 2.759877 1.097288 2.154361 2.150270 2.788028 2.716785 2.770251 3.967305 4.028880 4.936454 4.895903 4.950381 6.041409 3.063953 2.503443 3.740321 3.797158 2.582415 0.000000 7.134856 2.539861 5.195140 5.343608 7.075422 2.784239 4.277025 3.675385 2.170353 2.793099 1.091520 4.215081 3.407269 4.377241 3.710956 5.366966 4.835286 6.314736 5.549597 6.501565 2.711404 4.798900 4.989949 4.103802 3.876891 3.060680 0.000000 5.741489 3.254875 5.178229 5.621953 6.873005 3.470977 4.720931 4.212399 2.188471 2.795828 1.091891 4.246769 2.665381 3.194281 3.079361 3.965109 3.872679 6.017908 4.248032 6.600800 3.875104 4.864964 5.653406 4.930325 4.008640 2.493431 1.768215 0.000000 7.436110 3.858889 5.946918 6.441010 7.921835 2.720676 3.900220 2.917773 2.166610 3.494330 1.092065 4.716577 4.000894 4.463991 4.666500 5.434353 5.604477 6.942947 5.931865 7.592308 3.188864 4.260925 4.814920 3.449040 2.645334 2.492748 1.771435 1.771144 0.000000 7.810412 2.602500 2.078498 2.722545 4.204186 2.649190 2.738577 3.889148 2.819964 2.171245 4.216442 1.088461 3.456455 4.095939 4.465971 5.420238 5.707469 3.250915 6.094786 3.888843 2.743481 2.826236 2.875494 4.595716 4.541762 3.209193 4.377912 4.776664 4.905024 0.000000 6.690609 3.368038 2.064153 3.315431 3.932427 3.247973 3.182306 4.248927 2.776880 2.197216 4.221210 1.089422 2.818874 2.844001 4.095405 4.114304 5.067468 2.662161 5.063039 4.151602 3.824912 2.673446 3.711188 5.208605 4.504360 2.565586 4.753143 4.475690 4.878537 1.770092 0.000000 6.841637 0.972547 2.489970 2.003834 4.082750 3.659665 4.641416 5.165502 3.222227 1.961792 3.824267 2.434173 2.773197 4.064673 2.926799 5.112434 4.255803 3.705168 5.175549 3.192982 3.285100 4.969935 4.925532 5.738422 5.759590 4.054882 3.484909 4.122003 4.825749 2.597442 3.489266 0.000000 4.858066 4.141562 3.558919 4.687344 4.857627 4.219482 4.533611 4.998933 3.004003 2.759880 3.845005 2.924744 2.161534 1.084688 3.389317 2.130500 3.863361 3.712625 3.372506 5.286193 4.996028 3.928317 5.411990 6.063290 4.771201 2.327503 4.672903 3.544954 4.440294 3.873030 2.350583 4.504802 0.000000 4.874335 2.383685 3.790814 3.541045 4.737708 4.946847 6.149834 6.312713 3.826056 2.738977 3.710379 3.860468 2.141580 3.379597 1.081659 3.866739 2.145448 4.493991 3.381543 4.153204 4.851529 6.299149 6.749278 6.998752 6.554579 4.439218 3.471585 3.342342 4.781053 4.530247 4.576865 2.441950 4.286870 0.000000 2.862596 5.855696 5.164699 6.084459 5.606227 6.524451 6.974509 7.288236 5.132232 4.708417 5.468919 5.051735 3.416369 2.157024 3.867659 1.082515 3.397115 4.840385 2.149556 6.259774 7.226582 6.358285 7.869519 8.334865 6.913980 4.543468 6.232890 4.726466 6.062371 6.106330 4.606749 6.097691 2.459510 4.949224 0.000000 2.864855 4.789879 5.332345 5.257909 5.500115 7.031910 8.132737 8.260560 5.666124 4.707257 5.389433 5.654301 3.409845 3.861429 2.156982 3.397094 1.082545 5.463130 2.146715 5.338196 7.143505 8.054478 8.857270 9.054983 8.261026 5.921743 5.406794 4.588553 6.330948 6.554004 6.061142 4.791402 4.945843 2.480035 4.287151 0.000000 6.035535 4.846686 2.135309 3.234420 2.148102 5.736636 5.699807 6.815314 5.045034 3.939420 6.259793 2.886077 3.726178 3.447380 4.515402 4.046349 4.992770 1.078801 4.777149 3.152217 6.147843 5.115499 6.064593 7.765749 7.022518 4.823501 6.705307 6.188371 7.075632 3.653766 2.567301 4.520494 3.326285 5.122370 4.363599 5.848734 0.000000 7.294346 4.648548 3.138588 2.103956 2.150885 6.993273 7.495868 8.449199 6.507952 4.978773 7.308800 4.474447 5.003597 5.781170 4.791937 6.302389 5.399151 3.137832 6.118049 1.079095 6.731760 7.498776 7.560793 9.099055 9.021823 6.984758 7.112073 7.324642 8.352830 4.776831 5.201893 3.720940 6.284962 4.557837 7.102919 5.631912 4.165366 0.000000 C15H18ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:11,7,8,14,15,16,17,12,20,18,9,6,13,19,10,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,17.2,18.2/rA:38ClONN2N2CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6s7;s6;s2s9;s9;s3s10;s10;s13;s13;s14;s15;s3s5;s1s16s17;s4s5;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s2;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118530 0.2249219 0.1685894 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= 950 RedAO= T EigKep= 1.02D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 6.92D-07 NBFU= 947 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= 1061 1060 1061 1061 1061 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1282.36506617768 -1282.42053540927 -0.055469231589 -1282.42042048636 0.000114922907 -1282.42085630716 -0.000435820797 -1282.42087964129 -0.000023334134 -1282.42088475587 -0.000005114577 -1282.42088556588 -0.000000810005 -1282.42088561306 -0.000000047180 -1282.42088562397 -0.000000010915 -1282.42088562470 -0.000000000734 -1282.42088562460 0.000000000105 -1282.42088562460 -0.000000000002 -1282.42088562 12 1.277462720381e+03 -6.420990814434e+03 2.153425762809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828838415 LenY= 2827692445 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. PT17486.600S Sun Jul 4 01:05:55 2021 GINC-CIBELES01 PAULAPLA 04-Jul-2021 0 Single Point cyproconazole_RS CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1282.4208856 RMSD=6.695e-09 Dipole=1.0813507,-0.3316895,0.6627996 Quadrupole=-3.06463,-4.3661367,7.4307667,1.1424618,4.4425782,-2.4403807 PG=C01 [X(C15H18Cl1N3O1)] 0 -4.6160720887 -1.6507353616 0.393728195 0 1.5203003128 0.2172339341 -1.7057749074 0 0.610265223 2.185195646 0.3099811186 0 0.5280613095 2.757962716 -0.9209054234 0 -1.0445479069 3.6199951789 0.4514672414 0 3.6372573439 -0.9368810129 -0.0544713588 0 4.3657481345 -0.4308306616 1.1697780212 0 4.6584102491 -1.8098487536 0.6282840837 0 2.1685055992 -1.3247618698 -0.0012184723 0 1.2334934035 -0.129286584 -0.3551935164 0 1.8936200851 -2.5185504412 -0.9280124093 0 1.5452939451 1.093694414 0.5499783909 0 -0.2395566138 -0.5226869192 -0.172884832 0 -0.733552428 -0.879885652 1.0871716281 0 -1.1209087669 -0.5275006079 -1.253304211 0 -2.0680607504 -1.2280377898 1.2704323394 0 -2.461632992 -0.8715755341 -1.0890477592 0 -0.3450217653 2.7070348072 1.1048288541 0 -2.9253381642 -1.217473523 0.1741015436 0 -0.47756501 3.6100607756 -0.781471224 0 3.9345878434 -0.503834207 -1.0037678147 0 3.813720217 -0.3689295523 2.101951869 0 5.1135465694 0.3440027403 1.045401363 0 5.6072168119 -1.9802463041 0.1339676198 0 4.2943547564 -2.6589165507 1.1971201386 0 1.9338063496 -1.6254992529 1.0276223275 0 2.0911583609 -2.24394566 -1.9657918893 0 0.8570184323 -2.8539842917 -0.8561368188 0 2.5450774485 -3.3535901754 -0.6617102002 0 2.5532698629 1.4477102316 0.341640466 0 1.4774731983 0.8321820074 1.6053702364 0 1.215195305 1.1274625693 -1.8614721708 0 -0.0757918801 -0.8981938236 1.9494737028 0 -0.7517825256 -0.2700955438 -2.2369070582 0 -2.4407980743 -1.5034981519 2.2487102607 0 -3.1385419592 -0.8718530948 -1.9338541681 0 -0.4891495647 2.3974672213 2.1281599316 0 -0.8033400091 4.2417915939 -1.5934026899