Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triticonazole_Z CONF18 gas EM64L-G16RevC.01 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609365/Gau-28082.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609365/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF18/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 triticonazole_Z CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7274 1.3925 0.9697 1.3352 1.4491 1.337 1.3133 1.3105 1.344 1.5615 1.534 1.5328 1.524 1.5208 1.5494 1.538 1.091 1.0939 1.5056 1.3336 1.0932 1.0934 1.0923 1.0902 1.0909 1.0916 1.0889 1.09 1.0908 1.0917 1.4619 1.0853 1.3981 1.3969 1.0793 1.3826 1.0831 1.3845 1.0797 1.0784 1.3859 1.0812 1.3851 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.9875 121.2875 109.1392 129.5473 103.2124 102.7401 102.1402 108.2897 116.3375 109.4663 112.0829 108.2689 114.2092 110.687 109.8937 101.4256 115.0225 104.828 105.7079 111.7362 110.4433 112.3711 110.6297 106.0336 108.7008 121.884 129.2195 105.1566 111.9411 111.0173 110.2796 112.5335 106.0363 115.2297 108.3879 106.9115 107.3812 111.3755 107.2602 112.826 109.6095 111.4774 107.7315 107.1894 107.8059 113.1347 111.8751 109.6679 108.1589 106.6552 107.041 128.7294 116.4502 114.7149 118.114 124.5306 117.3543 110.4946 123.133 126.3724 121.9059 119.1688 118.9224 121.4347 120.3716 118.1715 114.4111 121.9148 123.6733 119.2302 120.4706 120.2991 119.6558 120.2119 120.1308 119.8169 119.7773 120.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 87.7513 -158.549 -43.2361 -178.7772 -0.4615 -46.4659 73.8411 -170.8258 135.5978 -104.0951 11.2379 0.2608 -179.8496 178.3941 -1.7163 0.5299 -179.7765 0.0593 -179.8258 -0.3795 179.9331 159.5006 40.421 -72.066 44.0259 -75.0537 172.4593 -78.1161 162.8043 50.3174 -35.7736 -158.3046 83.9244 78.8399 -43.6911 -161.4621 -161.0141 76.455 -41.3161 51.8999 171.9484 -68.7754 -58.6943 61.3542 -179.3696 178.854 -61.0975 58.1787 -66.4172 56.0448 174.6559 50.589 173.051 -68.3379 171.43 -66.108 52.503 -152.885 22.4691 -31.3171 144.037 88.6759 -95.97 60.321 -60.5358 -177.6903 -70.2343 168.9089 51.7545 179.2956 58.4388 -58.7156 16.795 -102.9574 138.7604 138.9195 19.1671 -99.1151 -102.7802 137.4674 19.1852 9.5664 130.4165 -111.4094 -165.3405 -44.4903 73.6837 -176.5681 -0.5326 -2.2514 173.7841 157.3214 -23.0867 -18.7712 160.8206 -178.9901 0.3944 1.3885 -179.227 179.3006 -2.4439 -1.1048 177.1508 -0.6492 179.4589 179.9648 0.0729 0.0955 179.6441 -178.1972 1.3514 -179.9225 -0.419 -0.0304 179.4731 -179.8058 0.6906 0.6453 -178.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 1897.6315351111 42 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= 612 RedAO= T EigKep= 1.09D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.81D-07 NBFU= 609 Berny optimization. local minimum Step number 15 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00298 0.00350 0.00497 0.00587 0.00728 0.00879 0.01198 0.01628 0.01879 0.02129 0.02143 0.02208 0.02221 0.02262 0.02268 0.02287 0.02288 0.02292 0.02300 0.02594 0.02629 0.02769 0.03061 0.03228 0.04263 0.04453 0.04873 0.05065 0.05252 0.05357 0.05463 0.05498 0.05633 0.05712 0.05826 0.05934 0.06582 0.06756 0.07220 0.07297 0.07787 0.08459 0.09633 0.09988 0.10354 0.11010 0.13192 0.15350 0.15579 0.15883 0.15981 0.15990 0.15998 0.16000 0.16001 0.16001 0.16004 0.16018 0.16038 0.16118 0.16149 0.16837 0.17795 0.20679 0.21555 0.21994 0.23046 0.23512 0.23828 0.24415 0.24845 0.25000 0.26546 0.27124 0.27515 0.28607 0.29150 0.29990 0.30218 0.30979 0.31506 0.33594 0.34373 0.34421 0.34442 0.34555 0.34585 0.34619 0.34685 0.34703 0.34739 0.34795 0.34943 0.35234 0.35508 0.35575 0.35653 0.35847 0.35878 0.36102 0.36463 0.36880 0.37798 0.40444 0.42771 0.43297 0.44842 0.46743 0.47454 0.47916 0.48168 0.49736 0.50895 0.54066 0.54876 0.58714 0.59520 0.62057 0.68048 -6.91687606e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.32435 2.67477 1.83782 2.56513 2.76359 2.54744 2.50387 2.49943 2.56502 2.97501 2.91809 2.91462 2.89526 2.89266 2.94277 2.92470 2.06393 2.06916 2.86091 2.53106 2.06827 2.06869 2.06328 2.06010 2.06442 2.06688 2.06072 2.06171 2.06490 2.06711 2.77090 2.05382 2.65949 2.65784 2.03958 2.62551 2.04971 2.62893 2.04070 2.03900 2.62983 2.04566 2.62882 2.04591 1.89205 2.11657 1.90314 2.26344 1.79740 1.79470 1.77804 1.88443 2.02290 1.91881 1.96170 1.89378 1.98357 1.93348 1.90176 1.78025 2.01762 1.83756 1.84579 1.94817 1.91998 1.96318 1.92805 1.85973 1.89661 2.11802 2.26565 1.83845 1.95030 1.94204 1.91786 1.96105 1.85605 2.01234 1.88934 1.86379 1.86207 1.94094 1.89217 1.95737 1.91249 1.93077 1.89073 1.87219 1.89877 1.96589 1.94327 1.91329 1.88914 1.87067 1.87812 2.26633 2.01252 2.00242 2.05904 2.17728 2.04685 1.93025 2.14514 2.20778 2.12833 2.07884 2.07599 2.11970 2.10122 2.06204 1.99925 2.12567 2.15827 2.07798 2.10856 2.09665 2.08566 2.10401 2.09350 2.08792 2.08755 2.10769 1.53800 -2.75307 -0.73942 -3.14109 -0.00715 -0.83615 1.24712 -3.00198 2.31484 -1.88508 0.14901 0.00502 3.14124 3.13812 -0.00885 0.00723 -3.13687 -0.00056 -3.13654 -0.00436 3.13980 2.77382 0.69201 -1.29106 0.75348 -1.32833 2.97178 -1.37411 2.82727 0.84420 -0.62935 -2.76967 1.45287 1.36571 -0.77461 -2.83525 -2.80602 1.33685 -0.72380 0.92066 3.02103 -1.16873 -1.00533 1.09504 -3.09472 3.12607 -1.05675 1.03667 -1.16616 0.95973 3.03588 0.86866 2.99455 -1.21249 2.99441 -1.16288 0.91327 -2.63445 0.43290 -0.51760 2.54974 1.59542 -1.62042 1.06804 -1.03022 -3.09037 -1.19074 2.99418 0.93403 -3.14049 1.04443 -1.01572 0.31869 -1.76315 2.44816 2.44941 0.36757 -1.70431 -1.75820 2.44315 0.37127 0.13271 2.23600 -1.98442 -2.92632 -0.82303 1.23973 -3.08790 -0.01714 -0.03792 3.03283 2.84462 -0.30319 -0.22647 2.90891 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0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00013 -0.00011 -0.00012 -0.00018 -0.00010 -0.00004 -0.00004 -0.00008 -0.00013 -0.00013 -0.00017 0.00015 0.00006 0.00023 0.00014 0.00003 0.00004 -0.00012 -0.00003 0.00006 0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00007 0.00007 0.00010 0.00007 0.00007 0.00011 0.00007 0.00007 0.00010 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00013 0.00015 0.00009 0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 3.32434 2.67477 1.83782 2.56515 2.76359 2.54743 2.50386 2.49943 2.56503 2.97497 2.91810 2.91462 2.89527 2.89267 2.94276 2.92470 2.06393 2.06916 2.86091 2.53105 2.06827 2.06870 2.06328 2.06011 2.06442 2.06689 2.06072 2.06172 2.06490 2.06711 2.77090 2.05382 2.65949 2.65784 2.03958 2.62552 2.04971 2.62894 2.04071 2.03900 2.62983 2.04566 2.62882 2.04591 1.89203 2.11657 1.90315 2.26344 1.79739 1.79470 1.77804 1.88444 2.02289 1.91881 1.96171 1.89377 1.98358 1.93349 1.90174 1.78025 2.01763 1.83756 1.84579 1.94817 1.91998 1.96319 1.92805 1.85972 1.89661 2.11805 2.26563 1.83844 1.95031 1.94205 1.91786 1.96104 1.85605 2.01235 1.88934 1.86379 1.86207 1.94097 1.89214 1.95739 1.91250 1.93078 1.89072 1.87218 1.89875 1.96590 1.94327 1.91330 1.88914 1.87066 1.87811 2.26630 2.01254 2.00243 2.05905 2.17727 2.04685 1.93025 2.14516 2.20776 2.12833 2.07884 2.07599 2.11970 2.10122 2.06204 1.99925 2.12567 2.15826 2.07798 2.10855 2.09665 2.08567 2.10400 2.09350 2.08792 2.08756 2.10768 1.53788 -2.75317 -0.73954 -3.14127 -0.00725 -0.83619 1.24708 -3.00206 2.31471 -1.88521 0.14884 0.00517 3.14129 3.13835 -0.00872 0.00725 -3.13683 -0.00068 -3.13656 -0.00430 3.13984 2.77384 0.69201 -1.29106 0.75349 -1.32834 2.97178 -1.37408 2.82727 0.84420 -0.62936 -2.76969 1.45286 1.36571 -0.77462 -2.83526 -2.80604 1.33682 -0.72381 0.92059 3.02097 -1.16881 -1.00541 1.09497 -3.09480 3.12599 -1.05682 1.03659 -1.16615 0.95974 3.03589 0.86867 2.99457 -1.21247 2.99442 -1.16287 0.91328 -2.63446 0.43290 -0.51760 2.54977 1.59544 -1.62039 1.06812 -1.03015 -3.09026 -1.19067 2.99426 0.93414 -3.14043 1.04449 -1.01562 0.31870 -1.76314 2.44816 2.44942 0.36758 -1.70430 -1.75819 2.44316 0.37128 0.13269 2.23599 -1.98445 -2.92636 -0.82307 1.23969 -3.08792 -0.01712 -0.03792 3.03288 2.84475 -0.30304 -0.22638 2.90901 -3.12873 0.00485 0.01860 -3.13101 3.13312 -0.03165 -0.01463 3.10378 -0.00888 3.13437 3.14072 0.00078 0.00114 3.13665 -3.11777 0.01774 -3.14011 -0.00546 -0.00016 3.13449 -3.13928 0.00925 0.00836 -3.12629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000627 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.105148e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7592 1.4154 0.9725 1.3574 1.4624 1.348 1.325 1.3226 1.3573 1.5743 1.5442 1.5423 1.5321 1.5307 1.5572 1.5477 1.0922 1.095 1.5139 1.3394 1.0945 1.0947 1.0918 1.0902 1.0924 1.0937 1.0905 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3894 1.0847 1.3912 1.0799 1.079 1.3916 1.0825 1.3911 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.4063 121.2706 109.042 129.6856 102.9836 102.8289 101.8742 107.9701 115.9034 109.9398 112.3974 108.5058 113.6501 110.7805 108.9628 102.0007 115.6013 105.2844 105.7561 111.6219 110.0065 112.4818 110.4693 106.5545 108.6677 121.3536 129.8122 105.3353 111.7441 111.2708 109.8852 112.3598 106.3441 115.2986 108.2513 106.7872 106.6887 111.2079 108.4136 112.1493 109.5778 110.6248 108.3307 107.2688 108.7915 112.6374 111.341 109.6237 108.2398 107.1814 107.6086 129.8511 115.3088 114.7302 117.9743 124.749 117.2759 110.5954 122.9073 126.4965 121.9443 119.1086 118.9455 121.4501 120.3908 118.1462 114.5483 121.7917 123.6598 119.0595 120.8114 120.129 119.4996 120.5508 119.9486 119.629 119.6081 120.7618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 88.121 -157.7391 -42.3655 -179.9712 -0.4096 -47.908 71.4547 -172.0005 132.6304 -108.0069 8.5379 0.2877 179.9795 179.8008 -0.5073 0.4141 -179.7295 -0.0321 -179.7103 -0.2496 179.8971 158.9283 39.6493 -73.9721 43.1711 -76.1079 170.2707 -78.7305 161.9905 48.3691 -36.0592 -158.6902 83.2434 78.2493 -44.3816 -162.4481 -160.7734 76.5957 -41.4708 52.7501 173.0924 -66.9632 -57.6012 62.7411 -177.3145 179.1104 -60.5473 59.397 -66.8163 54.9882 173.9429 49.7704 171.5749 -69.4704 171.5673 -66.6282 52.3265 -150.9428 24.8031 -29.6566 146.0893 91.4111 -92.843 61.1944 -59.0273 -177.065 -68.2244 171.5539 53.5162 -179.9371 59.8412 -58.1965 18.2595 -101.021 140.2691 140.3406 21.0601 -97.6499 -100.7372 139.9823 21.2724 7.6035 128.1133 -113.699 -167.666 -47.1562 71.0315 -176.9235 -0.9821 -2.1728 173.7686 162.9848 -17.3714 -12.9757 166.6681 -179.2629 0.2776 1.0663 -179.3931 179.5153 -1.814 -0.8386 177.8321 -0.5092 179.5858 179.9495 0.0445 0.0655 179.7164 -178.6341 1.0168 -179.9145 -0.3129 -0.0088 179.5928 -179.8678 0.5305 0.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0502199712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.657826 0.000000 10.421083 2.950833 0.000000 10.960266 2.772947 1.335244 0.000000 12.574178 4.844697 2.175288 2.233854 0.000000 9.070618 2.482027 3.234303 3.701286 4.931843 0.000000 8.392465 1.392492 2.532689 2.986624 4.608541 1.561465 0.000000 8.548334 3.668493 3.960732 4.794270 5.662370 1.534038 2.408101 0.000000 6.931315 2.397483 3.777303 4.387408 5.925149 2.385726 1.520762 2.417232 0.000000 7.051928 3.642149 4.437561 5.281489 6.427452 2.448684 2.459235 1.537956 1.505609 0.000000 9.009352 2.409952 1.449112 2.427455 3.589990 2.623989 1.549371 3.061415 2.432955 3.152538 0.000000 8.881789 2.811299 4.532515 4.681511 6.173638 1.532779 2.507942 2.503970 2.951962 3.083792 3.926641 0.000000 10.586476 3.263792 3.040659 3.361681 4.106150 1.524005 2.621506 2.536476 3.797761 3.808900 3.123593 2.477205 0.000000 5.985794 2.763247 4.597126 5.021945 6.767707 3.585248 2.496732 3.715687 1.333598 2.566023 3.278969 3.823971 4.985363 0.000000 4.525770 4.190217 5.974909 6.461763 8.146788 4.800908 3.901262 4.621646 2.520951 3.200647 4.598427 4.867564 6.273372 1.461914 0.000000 11.472410 4.263354 1.336973 2.177377 1.310524 4.111735 3.722664 4.611820 4.886700 5.281433 2.520833 5.506248 3.553637 5.793791 7.112747 0.000000 3.980501 4.846803 6.955843 7.247443 9.102701 5.865629 4.906352 5.880225 3.701775 4.525999 5.670098 5.700099 7.319361 2.453216 1.398126 8.165903 0.000000 3.984570 5.235158 6.609873 7.309436 8.750805 5.302752 4.630720 4.706489 3.120926 3.171362 5.166582 5.485429 6.775070 2.530519 1.396864 7.599991 2.387624 0.000000 12.231061 4.051705 2.075851 1.313277 1.344040 4.658461 4.189795 5.689575 5.609166 6.360509 3.469357 5.677281 3.941136 6.309403 7.741627 2.073836 8.549624 8.533596 0.000000 2.699154 6.220807 8.269505 8.612060 10.422501 7.086019 6.216553 6.936907 4.914447 5.503469 6.944023 6.858080 8.573564 3.742464 2.430944 9.444103 1.382556 2.771654 9.909442 0.000000 2.697944 6.530216 7.978011 8.664416 10.114064 6.625502 5.999873 5.968113 4.489386 4.448208 6.535404 6.681611 8.111988 3.792067 2.425994 8.955145 2.762124 1.384537 9.895369 2.404698 0.000000 1.727366 6.943783 8.714203 9.239745 10.874502 7.406503 6.673238 6.966125 5.225446 5.462909 7.309164 7.280929 8.916666 4.258654 2.798413 9.790496 2.388244 2.394435 10.513450 1.385950 1.385135 0.000000 8.841830 4.506859 4.930787 5.697744 6.472161 2.187046 3.371813 1.091004 3.293602 2.198373 4.134119 2.644719 2.942143 4.504352 5.241203 5.488509 6.456550 5.194886 6.522085 7.411189 6.335899 7.350156 0.000000 9.161658 4.191247 3.661751 4.699383 5.150903 2.173025 2.843841 1.093872 3.030950 2.178836 2.926013 3.440604 2.658184 4.340036 5.263301 4.027924 6.586516 5.239156 5.426324 7.637437 6.503107 7.593575 1.745306 0.000000 6.467318 4.246865 5.457961 6.203745 7.452364 3.075422 3.266267 2.194696 2.145407 1.093155 4.181236 3.212614 4.487892 2.836875 3.074143 6.339465 4.291535 2.879762 7.316951 5.102970 3.981097 4.965790 2.385555 3.007223 0.000000 6.930796 4.408115 4.696749 5.718490 6.621130 3.315126 3.158417 2.183324 2.173474 1.093356 3.378573 4.144865 4.506108 3.026874 3.415940 5.378182 4.810717 3.034687 6.729129 5.658533 4.239810 5.416405 2.808263 2.340419 1.746642 0.000000 8.553009 2.641676 2.071600 2.811351 4.093295 3.523500 2.145843 3.891454 2.602532 3.586987 1.092253 4.653385 4.169788 3.014414 4.239656 3.106970 5.196080 4.889596 3.884379 6.448611 6.200597 6.873828 4.980089 3.814674 4.554326 3.675388 0.000000 9.006540 3.355685 2.051229 3.284794 3.885911 2.837535 2.195526 2.725113 2.664267 2.866285 1.090185 4.278918 3.311311 3.665034 4.798252 2.625405 6.021726 5.070808 4.110440 7.195038 6.413334 7.356189 3.771626 2.273491 3.958477 2.805212 1.757311 0.000000 7.870253 2.958423 5.086234 5.283232 6.927048 2.199313 2.711531 2.771065 2.600757 2.793151 4.223176 1.090949 3.455176 3.208679 4.040063 6.163182 4.790128 4.671099 6.401229 5.878483 5.783309 6.302333 2.912431 3.827783 2.639288 3.884178 4.756597 4.564686 0.000000 9.427372 3.877376 5.281635 5.482052 6.734588 2.159656 3.461581 2.744659 3.823865 3.580111 4.760354 1.091614 2.713446 4.758151 5.669250 6.095212 6.526432 6.117221 6.344904 7.590337 7.241712 7.900778 2.443442 3.638908 3.548363 4.591637 5.579574 4.951798 1.762720 0.000000 9.437603 2.605833 4.596383 4.427891 6.087928 2.181094 2.828525 3.466424 3.554070 4.013458 4.226446 1.088860 2.716409 4.232926 5.365387 5.622502 6.015856 6.182096 5.387930 7.229326 7.371418 7.826149 3.685055 4.300818 4.189739 5.065391 4.891254 4.794420 1.754396 1.761868 0.000000 10.969691 3.796411 2.613725 3.222372 3.410578 2.194518 2.972649 2.758956 4.132235 4.045221 2.916681 3.453492 1.089969 5.367713 6.652469 2.764284 7.788712 7.046341 3.585236 9.035919 8.400812 9.299589 3.272911 2.426746 4.878813 4.504610 4.000835 2.875946 4.340221 3.684632 3.765775 0.000000 11.064401 3.046329 2.986382 2.852943 3.818945 2.179734 2.877781 3.491116 4.257633 4.587298 3.383786 2.786086 1.090814 5.282653 6.655868 3.575894 7.563851 7.340732 3.359661 8.875421 8.686211 9.369523 3.940577 3.672114 5.252802 5.338831 4.326725 3.853178 3.786744 3.154617 2.579220 1.766066 0.000000 11.066609 4.171190 4.097515 4.388717 4.932160 2.152748 3.543690 2.844365 4.526395 4.273146 4.157993 2.641919 1.091697 5.735711 6.923908 4.459703 7.971711 7.329812 4.838917 9.167130 8.612817 9.445723 2.833447 3.018059 4.773566 4.996097 5.211912 4.214965 3.674873 2.417587 2.943142 1.749835 1.754891 0.000000 9.555699 0.969705 2.481584 1.945382 4.116849 2.877677 1.938566 4.177685 3.214698 4.376063 2.452148 3.367075 3.206891 3.636853 5.078088 3.745489 5.710561 6.110489 3.184657 7.092112 7.420332 7.839988 5.030196 4.527943 5.079461 5.070642 2.728832 3.488028 3.738106 4.353255 2.992212 3.623788 2.736612 4.178288 0.000000 6.479448 2.361482 4.486919 4.649279 6.588776 3.938049 2.639711 4.420100 2.060487 3.496487 3.368821 4.105114 5.190613 1.085266 2.154458 5.766481 2.611234 3.430690 5.954648 3.987527 4.568440 4.784359 5.257147 5.016399 3.831703 4.003020 2.941967 4.024430 3.584720 5.139705 4.239377 5.609477 5.266164 6.025147 3.148137 0.000000 11.478520 4.951359 2.128355 3.206265 2.135430 4.424906 4.154060 4.566840 5.094180 5.231580 2.857736 5.917864 3.939449 6.071202 7.278640 1.079321 8.434562 7.572289 3.130713 9.643235 8.892508 9.841470 5.399193 3.775039 6.306092 5.135567 3.437817 2.526358 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8.195562 7.721367 4.799182 5.160510 7.026763 6.924978 5.825285 4.410769 3.875511 5.449723 3.692661 6.610570 4.143761 8.796269 9.149314 0.000000 2.846987 6.874657 9.064482 9.295373 11.192505 7.937040 7.036702 7.900655 5.825448 6.507502 7.795362 7.603729 9.404226 4.596974 3.408324 10.275985 2.143929 3.852834 10.594222 1.081183 3.385054 2.145182 8.366600 8.633791 6.093996 6.714278 7.254437 8.129254 6.610656 8.346848 7.868575 9.914153 9.625178 10.001552 7.714119 4.654958 10.537716 2.454679 4.931760 11.210255 0.000000 2.842343 7.369939 8.588003 9.382623 10.677905 7.199132 6.696394 6.343358 5.181986 4.868835 7.140103 7.324747 8.649435 4.670313 3.403125 9.465819 3.843316 2.143063 10.571751 3.384084 1.081269 2.142746 6.616757 6.786515 4.365585 4.485935 6.858463 6.868090 6.465760 7.783081 8.105236 8.868555 9.317091 9.088079 8.247164 5.524525 9.289432 4.926332 2.438554 11.475516 4.277580 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7072842 0.1015255 0.0977274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.713105 0.000000 10.484952 2.969065 0.000000 11.026697 2.797609 1.357409 0.000000 12.661208 4.874166 2.195673 2.256632 0.000000 9.203040 2.503926 3.250348 3.730717 4.927048 0.000000 8.464109 1.415426 2.551492 3.026788 4.634246 1.574305 0.000000 8.691770 3.697554 4.001918 4.849164 5.685873 1.544185 2.421440 0.000000 7.004553 2.425687 3.810373 4.439747 5.968861 2.413232 1.530730 2.434470 0.000000 7.171578 3.669393 4.495322 5.350252 6.483992 2.465311 2.473586 1.547685 1.513928 0.000000 9.064115 2.420939 1.462429 2.458075 3.623981 2.649932 1.557246 3.108502 2.454566 3.210037 0.000000 9.051343 2.812923 4.540235 4.687904 6.153939 1.542348 2.521017 2.527410 2.991465 3.105402 3.949816 0.000000 10.720600 3.284213 3.027931 3.364476 4.053548 1.532107 2.633093 2.556321 3.824828 3.834484 3.131464 2.495246 0.000000 6.033420 2.786278 4.607437 5.053721 6.799663 3.623655 2.504117 3.744270 1.339378 2.585054 3.270316 3.888289 5.018633 0.000000 4.569197 4.210853 5.995329 6.496204 8.189309 4.861482 3.920853 4.680741 2.541834 3.248807 4.604415 4.957816 6.329788 1.466299 0.000000 11.552125 4.286149 1.348045 2.203135 1.322639 4.107607 3.737540 4.635002 4.919019 5.334536 2.544351 5.497011 3.506813 5.810076 7.142794 0.000000 4.018529 4.860941 6.928815 7.233616 9.096144 5.959815 4.927278 5.975588 3.735613 4.604093 5.632403 5.857558 7.401598 2.463044 1.407340 8.147261 0.000000 4.022919 5.269999 6.693836 7.399355 8.858021 5.351488 4.666883 4.754933 3.146098 3.209914 5.238003 5.531798 6.830979 2.545417 1.406471 7.698770 2.402700 0.000000 12.309908 4.082486 2.099126 1.324991 1.357350 4.670355 4.226748 5.729347 5.662027 6.424476 3.505080 5.665985 3.914983 6.348893 7.785887 2.095000 8.545809 8.634995 0.000000 2.729831 6.240755 8.257326 8.608724 10.429675 7.194435 6.248844 7.051504 4.957597 5.597007 6.923868 7.028193 8.673355 3.759044 2.445407 9.441588 1.389362 2.787993 9.916036 0.000000 2.729104 6.566411 8.059038 8.748999 10.220754 6.696272 6.043852 6.044752 4.525797 4.511237 6.603609 6.758613 8.189280 3.811715 2.440347 9.053959 2.778066 1.391171 9.993247 2.419132 0.000000 1.759169 6.969349 8.746431 9.277539 10.929688 7.500516 6.711063 7.069056 5.265313 5.546583 7.331023 7.411021 9.009996 4.274492 2.810033 9.837064 2.396930 2.403429 10.563127 1.391645 1.391110 0.000000 9.028987 4.535000 4.966169 5.744213 6.479339 2.195513 3.387397 1.092183 3.318935 2.209286 4.180033 2.672584 2.962025 4.549315 5.324579 5.500821 6.597946 5.248927 6.547871 7.577244 6.429231 7.492278 0.000000 9.278506 4.213122 3.698394 4.753243 5.176647 2.177239 2.844109 1.094953 3.029110 2.186208 2.961566 3.461555 2.672812 4.340729 5.293624 4.049634 6.634517 5.283531 5.468412 7.707210 6.571749 7.668648 1.753075 0.000000 6.637095 4.245650 5.501392 6.249415 7.492401 3.073824 3.263586 2.201880 2.148733 1.094482 4.227508 3.208510 4.500498 2.864605 3.150996 6.382103 4.422993 2.924442 7.358193 5.256636 4.067485 5.097946 2.399531 3.023292 0.000000 7.014285 4.453790 4.789806 5.822277 6.721564 3.342208 3.188456 2.196129 2.179749 1.094705 3.466011 4.170748 4.543960 3.029680 3.435376 5.473188 4.842699 3.065449 6.833456 5.704823 4.287056 5.465444 2.813255 2.358168 1.752310 0.000000 8.586389 2.622417 2.081096 2.819753 4.141047 3.543281 2.143282 3.945288 2.625811 3.658903 1.091839 4.663872 4.169680 2.992939 4.231955 3.149565 5.110733 4.978565 3.915074 6.384600 6.276639 6.876381 5.034045 3.861883 4.614601 3.789969 0.000000 9.070247 3.370132 2.061082 3.315637 3.914659 2.873931 2.200390 2.788146 2.679199 2.935557 1.090159 4.320976 3.331085 3.647680 4.802050 2.642665 5.984707 5.146854 4.143661 7.178329 6.489955 7.384536 3.836455 2.326848 4.026754 2.905561 1.769891 0.000000 8.044396 2.958996 5.097518 5.296988 6.920183 2.200633 2.717585 2.776973 2.632453 2.796098 4.243552 1.092445 3.468510 3.279757 4.138924 6.161922 4.975623 4.704163 6.402487 6.071771 5.851155 6.439537 2.924463 3.831720 2.614593 3.887638 4.768497 4.599537 0.000000 9.644301 3.879479 5.288429 5.480868 6.698294 2.169254 3.478847 2.780351 3.873387 3.617092 4.791646 1.093747 2.727115 4.835059 5.783504 6.078783 6.720306 6.182812 6.317329 7.805817 7.346800 8.072352 2.488773 3.675514 3.566623 4.630580 5.601624 5.009129 1.772368 0.000000 9.571135 2.564455 4.564502 4.389147 6.035245 2.180111 2.811860 3.482265 3.565452 4.018695 4.207981 1.090484 2.732058 4.265863 5.421189 5.580000 6.135693 6.201034 5.338088 7.361269 7.417690 7.919884 3.715687 4.311949 4.172300 5.076336 4.847980 4.797788 1.757803 1.775907 0.000000 11.073603 3.820491 2.610317 3.248481 3.377242 2.196455 2.977427 2.765681 4.142814 4.059747 2.921254 3.468165 1.091013 5.377703 6.683176 2.722335 7.829199 7.092573 3.587844 9.094057 8.464192 9.363758 3.278993 2.428824 4.885865 4.534538 4.003624 2.883846 4.346382 3.698778 3.777336 0.000000 11.169816 3.043345 2.928963 2.804759 3.727264 2.181704 2.870320 3.505705 4.269427 4.601851 3.353367 2.801256 1.092697 5.298568 6.690709 3.492289 7.619564 7.378027 3.287030 8.946483 8.741202 9.435721 3.962581 3.678511 5.253444 5.365703 4.279476 3.836468 3.799063 3.167725 2.592556 1.769341 0.000000 11.238662 4.186551 4.088082 4.382687 4.864927 2.160921 3.558455 2.873598 4.562305 4.307224 4.175957 2.658227 1.093865 5.782870 7.001449 4.411903 8.090953 7.395922 4.796038 9.308579 8.708367 9.572408 2.865213 3.049624 4.796054 5.040305 5.222467 4.253141 3.689114 2.430158 2.966135 1.758385 1.764566 0.000000 9.598449 0.972533 2.481658 1.953690 4.135301 2.895749 1.954111 4.204519 3.236825 4.402740 2.445121 3.367893 3.221550 3.649477 5.088963 3.753884 5.702516 6.146683 3.205594 7.090863 7.455051 7.853874 5.056016 4.547478 5.080121 5.118495 2.686459 3.485627 3.740332 4.351084 2.953574 3.646189 2.725627 4.186659 0.000000 6.522857 2.358212 4.453727 4.638782 6.583813 3.953375 2.620725 4.429960 2.054199 3.504384 3.314831 4.150843 5.196144 1.086833 2.159770 5.743403 2.605809 3.455837 5.957070 3.991983 4.594190 4.797228 5.284878 4.995802 3.846958 4.003840 2.858935 3.964993 3.646007 5.194904 4.253272 5.591627 5.252962 6.044081 3.131066 0.000000 11.561755 4.968549 2.136119 3.231765 2.147643 4.411465 4.157923 4.579713 5.115845 5.278685 2.876664 5.905924 3.884568 6.077273 7.303379 1.079300 8.410508 7.672242 3.152067 9.638022 8.995487 9.889401 5.402397 3.785864 6.350187 5.226783 3.489481 2.540369 6.527919 6.402097 6.165396 2.927203 4.136368 4.683670 4.586206 6.176258 0.000000 4.866489 4.505190 6.760377 6.868626 8.865636 6.015897 4.876535 6.300086 3.958465 5.079883 5.601080 5.846297 7.370714 2.645695 2.154590 8.038408 1.084659 3.388806 8.178224 2.136705 3.862690 3.376294 6.979259 6.975489 5.001176 5.450143 5.020345 6.135885 5.034155 6.785593 5.930454 7.848634 7.431823 8.109762 5.272853 2.331005 8.431601 0.000000 4.854809 5.289305 6.342954 7.198445 8.442766 4.920926 4.422541 4.067596 2.930438 2.551409 4.889036 5.284259 6.340923 2.802108 2.163578 7.223354 3.392531 1.079891 8.364688 3.867317 2.125765 3.370903 4.522296 4.486148 2.348121 2.167252 4.791080 4.598442 4.579706 5.837294 6.084825 6.505385 7.013259 6.854262 6.124475 3.843357 7.078003 4.297522 0.000000 13.083110 4.672409 3.138431 2.103853 2.151773 5.451356 5.051229 6.632162 6.515614 7.346956 4.488803 6.262760 4.620365 7.124031 8.567272 3.137581 9.224160 9.501057 1.078991 10.604105 10.847400 11.338939 7.399801 6.442791 8.231483 7.823389 4.827935 5.194695 7.025805 6.887733 5.774079 4.420805 3.814927 5.403190 3.723271 6.625398 4.165509 8.757862 9.293088 0.000000 2.866692 6.895078 9.028661 9.268176 11.172448 8.061472 7.070895 8.030183 5.874030 6.611142 7.755144 7.806967 9.517493 4.617623 3.426204 10.247030 2.154741 3.870493 10.575336 1.082514 3.398225 2.149619 8.558156 8.709550 6.265309 6.763072 7.155597 8.092095 6.843567 8.602555 8.035286 9.977053 9.708627 10.164799 7.707073 4.660142 10.504897 2.468868 4.949716 11.196157 0.000000 2.862509 7.414451 8.706501 9.499681 10.825918 7.264912 6.750304 6.415905 5.222376 4.928279 7.244309 7.378069 8.728121 4.695326 3.421053 9.607915 3.860648 2.153752 10.704816 3.397180 1.082649 2.147338 6.693640 6.867285 4.432113 4.544236 6.984422 6.986954 6.499346 7.859075 8.131628 8.943940 9.374980 9.178075 8.296242 5.558509 9.441568 4.945241 2.451032 11.603506 4.287662 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927682 0.1002897 0.0959566 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= 620 620 620 620 620 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.1867962543 42 42 42 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 -0.0502804161 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1875.8957363522 42 42 42 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 -0.0491039071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1883.8977112595 42 42 42 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 -0.0499900586 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.7567579576 42 42 42 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 -0.0501755170 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.3544718759 42 42 42 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 -0.0501251498 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.7945172850 42 42 42 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 -0.0501661891 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.6239286627 42 42 42 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 -0.0501559396 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.5216242960 42 42 42 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 -0.0501506424 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.3489392816 42 42 42 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 -0.0501381913 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2882460626 42 42 42 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 -0.0501323037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2465949341 42 42 42 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 -0.0501249899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2293419987 42 42 42 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 -0.0501217232 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.2139056064 42 42 42 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 -0.0501204114 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1884.1992243506 42 42 42 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 -0.0501189844 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.25D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.20964361610 -1359.43351267354 -0.223869057435 -1359.76995144383 -0.336438770297 -1359.79801380755 -0.028062363718 -1359.81643354143 -0.018419733879 -1359.81740916037 -0.000975618941 -1359.81749596802 -0.000086807649 -1359.81750703262 -0.000011064603 -1359.81750753707 -0.000000504452 -1359.81750768198 -0.000000144903 -1359.81750768834 -0.000000006363 -1359.81750768991 -0.000000001571 -1359.81750768994 -0.000000000030 -1359.81750768996 -0.000000000017 -1359.81750769001 -0.000000000055 -1359.81750768985 0.000000000158 -1359.81750769 16 1.355436542988e+03 -6.980727330673e+03 2.367891964855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. -3.15553583e-01 4.63028148e-01 -7.18463883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013843674 0.004817409 -0.000964058 0.000603935 -0.002711844 0.013024109 0.008154759 0.005314752 -0.006654800 0.005019074 0.001777445 0.018591622 -0.012954571 -0.006703532 -0.005392061 -0.004183052 0.002116067 -0.000226227 0.002386131 0.001884442 -0.008559975 -0.001864792 0.003000334 -0.005089333 0.002254835 -0.000119400 -0.001210783 0.002907448 0.002232353 -0.003065294 0.005893784 -0.001165183 -0.004595393 0.000041298 0.004487596 0.004543543 -0.004657746 -0.001209977 -0.000478761 0.002359159 -0.002096636 0.001558858 -0.003964269 -0.001474966 0.000838169 0.002189567 0.002047951 -0.016960625 -0.000464575 -0.002065622 0.005372561 -0.002567708 0.001012499 -0.005790659 -0.010882558 -0.007317463 0.011266078 0.002290854 -0.000946989 0.004870849 0.000546053 0.001831286 -0.005132819 -0.005721905 -0.001943279 0.000409309 -0.000480729 0.000903557 0.000233933 -0.000452965 -0.000778523 -0.000290724 0.000686825 0.000446149 0.000476339 0.000542053 -0.000499364 -0.000699321 0.000158399 0.000133382 0.001770614 -0.000489050 0.000714904 0.000093863 0.001215671 -0.000637611 -0.000186282 -0.000901338 0.001332307 -0.000928502 -0.000023673 -0.001951497 0.000952497 0.000523069 -0.001202797 -0.000743347 0.000236768 -0.001253695 0.001304768 -0.000521909 0.001673976 -0.000186609 -0.001691356 -0.001834813 0.000012330 -0.001462059 -0.000259352 0.000731667 0.000390845 0.000332320 -0.000075440 -0.000452401 -0.000561238 0.001011730 -0.000216327 0.000089835 -0.000196461 -0.000298057 -0.000080035 0.000537304 0.001101164 0.000146759 0.000587814 0.000905672 0.000518492 -0.000760482 0.018591622 0.004254272 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.82061205446 -1359.82061496887 -0.000002914407 -1359.82061491436 0.000000054516 -1359.82061502271 -0.000000108356 -1359.82061502434 -0.000000001630 -1359.82061502478 -0.000000000436 -1359.82061502481 -0.000000000028 -1359.82061502480 0.000000000006 -1359.82061502 8 1.354832446658e+03 -6.953399136675e+03 2.354596969626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT126818.500S Sun Aug 15 04:11:43 2021 -3.60531265e-01 4.97237283e-01 -7.40498281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.820615 8.843E-9 4.245E-6 -11.8831144,1.450777,10.4323374,-8.3806456,0.4226864,-3.2209984 C01 [X(C17H20Cl1N3O1)] -0.4063861 0.1855667 -0.852045 -0.000004146 -0.000001348 -0.000000623 -0.000000876 -0.000009310 -0.000001213 -0.000002027 0.000007640 -0.000000844 0.000007742 -0.000008633 0.000010694 -0.000019764 0.000006963 -0.000006809 0.000002009 -0.000009113 0.000002536 -0.000005802 0.000007774 0.000001540 0.000001469 0.000001337 -0.000000891 0.000007658 -0.000000865 0.000002600 0.000003604 0.000002339 -0.000001064 -0.000010542 0.000009362 0.000004995 0.000002167 -0.000002956 -0.000002639 0.000003479 -0.000000114 0.000002034 -0.000006580 0.000002632 -0.000002930 0.000000884 0.000000274 -0.000003118 0.000014291 -0.000007574 -0.000005582 -0.000001080 -0.000001528 0.000002780 -0.000002672 -0.000000822 0.000000202 0.000004972 0.000001392 0.000002572 -0.000001621 -0.000000805 -0.000000510 -0.000003010 -0.000000791 -0.000000950 0.000014851 0.000003981 -0.000000833 -0.000001129 0.000000324 0.000000568 -0.000001268 0.000000513 -0.000000832 0.000001507 0.000000026 -0.000000325 0.000001859 0.000000270 -0.000000170 0.000001239 -0.000001077 -0.000001963 0.000002788 -0.000001993 -0.000003189 0.000000458 0.000000300 0.000002598 -0.000000734 0.000001968 0.000002187 -0.000000958 0.000000817 0.000003395 -0.000001675 -0.000001682 -0.000000595 -0.000001112 -0.000000138 0.000000924 -0.000001477 0.000000867 0.000000466 -0.000000343 0.000004801 0.000000097 0.000001675 -0.000001667 -0.000000117 -0.000001657 -0.000003155 -0.000000547 0.000001015 -0.000000847 0.000000169 -0.000004315 0.000001691 -0.000002713 -0.000000252 0.000000047 -0.000000815 0.000000075 -0.000001690 0.000000356 -0.000000701 0.000000790 -0.000001441 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triticonazole_Z CONF18 gas EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triticonazole_Z CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF18/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7592 1.4154 0.9725 1.3574 1.4624 1.348 1.325 1.3226 1.3573 1.5743 1.5442 1.5423 1.5321 1.5307 1.5572 1.5477 1.0922 1.095 1.5139 1.3394 1.0945 1.0947 1.0918 1.0902 1.0924 1.0937 1.0905 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3894 1.0847 1.3912 1.0799 1.079 1.3916 1.0825 1.3911 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.4063 121.2706 109.042 129.6856 102.9836 102.8289 101.8742 107.9701 115.9034 109.9398 112.3974 108.5058 113.6501 110.7805 108.9628 102.0007 115.6013 105.2844 105.7561 111.6219 110.0065 112.4818 110.4693 106.5545 108.6677 121.3536 129.8122 105.3353 111.7441 111.2708 109.8852 112.3598 106.3441 115.2986 108.2513 106.7872 106.6887 111.2079 108.4136 112.1493 109.5778 110.6248 108.3307 107.2688 108.7915 112.6374 111.341 109.6237 108.2398 107.1814 107.6086 129.8511 115.3088 114.7302 117.9743 124.749 117.2759 110.5954 122.9073 126.4965 121.9443 119.1086 118.9455 121.4501 120.3908 118.1462 114.5483 121.7917 123.6598 119.0595 120.8114 120.129 119.4996 120.5508 119.9486 119.629 119.6081 120.7618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 88.121 -157.7391 -42.3655 -179.9712 -0.4096 -47.908 71.4547 -172.0005 132.6304 -108.0069 8.5379 0.2877 179.9795 179.8008 -0.5073 0.4141 -179.7295 -0.0321 -179.7103 -0.2496 179.8971 158.9283 39.6493 -73.9721 43.1711 -76.1079 170.2707 -78.7305 161.9905 48.3691 -36.0592 -158.6902 83.2434 78.2493 -44.3816 -162.4481 -160.7734 76.5957 -41.4708 52.7501 173.0924 -66.9632 -57.6012 62.7411 -177.3145 179.1104 -60.5473 59.397 -66.8163 54.9882 173.9429 49.7704 171.5749 -69.4704 171.5673 -66.6282 52.3265 -150.9428 24.8031 -29.6566 146.0893 91.4111 -92.843 61.1944 -59.0273 -177.065 -68.2244 171.5539 53.5162 -179.9371 59.8412 -58.1965 18.2595 -101.021 140.2691 140.3406 21.0601 -97.6499 -100.7372 139.9823 21.2724 7.6035 128.1133 -113.699 -167.666 -47.1562 71.0315 -176.9235 -0.9821 -2.1728 173.7686 162.9848 -17.3714 -12.9757 166.6681 -179.2629 0.2776 1.0663 -179.3931 179.5153 -1.814 -0.8386 177.8321 -0.5092 179.5858 179.9495 0.0445 0.0655 179.7164 -178.6341 1.0168 -179.9145 -0.3129 -0.0088 179.5928 -179.8678 0.5305 0.4791 -179.1226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00261 0.00324 0.00418 0.00498 0.00593 0.00759 0.00833 0.01199 0.01474 0.01724 0.01784 0.02020 0.02163 0.02242 0.02302 0.02346 0.02370 0.02599 0.02610 0.02774 0.02929 0.03211 0.03373 0.03668 0.04067 0.04135 0.04293 0.04454 0.04497 0.04540 0.04588 0.04696 0.04750 0.05186 0.05739 0.05833 0.06207 0.06673 0.07010 0.07224 0.07372 0.07905 0.08374 0.08799 0.09656 0.09842 0.10883 0.11332 0.11573 0.11621 0.11901 0.11923 0.12398 0.12577 0.13123 0.13254 0.14317 0.14877 0.15393 0.15708 0.15897 0.16026 0.17174 0.17640 0.18203 0.18504 0.19540 0.19677 0.20223 0.20241 0.22550 0.22663 0.23550 0.23984 0.24514 0.25407 0.25978 0.26476 0.26939 0.27525 0.27901 0.29435 0.30375 0.31684 0.32140 0.32266 0.32571 0.33047 0.33226 0.33286 0.33574 0.33627 0.33664 0.33719 0.34344 0.34479 0.34659 0.34898 0.35213 0.35609 0.35943 0.36127 0.36479 0.36921 0.37196 0.38502 0.39533 0.40871 0.41304 0.43865 0.45027 0.46075 0.46396 0.47921 0.50310 0.50486 0.53610 0.60190 0.61686 Angle between quadratic step and forces= 69.36 degrees. 1 2 0.00019185 0.00000002 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 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.32435 2.67477 1.83782 2.56513 2.76359 2.54744 2.50387 2.49943 2.56502 2.97501 2.91809 2.91462 2.89526 2.89266 2.94277 2.92470 2.06393 2.06916 2.86091 2.53106 2.06827 2.06869 2.06328 2.06010 2.06442 2.06688 2.06072 2.06171 2.06490 2.06711 2.77090 2.05382 2.65949 2.65784 2.03958 2.62551 2.04971 2.62893 2.04070 2.03900 2.62983 2.04566 2.62882 2.04591 1.89205 2.11657 1.90314 2.26344 1.79740 1.79470 1.77804 1.88443 2.02290 1.91881 1.96170 1.89378 1.98357 1.93348 1.90176 1.78025 2.01762 1.83756 1.84579 1.94817 1.91998 1.96318 1.92805 1.85973 1.89661 2.11802 2.26565 1.83845 1.95030 1.94204 1.91786 1.96105 1.85605 2.01234 1.88934 1.86379 1.86207 1.94094 1.89217 1.95737 1.91249 1.93077 1.89073 1.87219 1.89877 1.96589 1.94327 1.91329 1.88914 1.87067 1.87812 2.26633 2.01252 2.00242 2.05904 2.17728 2.04685 1.93025 2.14514 2.20778 2.12833 2.07884 2.07599 2.11970 2.10122 2.06204 1.99925 2.12567 2.15827 2.07798 2.10856 2.09665 2.08566 2.10401 2.09350 2.08792 2.08755 2.10769 1.53800 -2.75307 -0.73942 -3.14109 -0.00715 -0.83615 1.24712 -3.00198 2.31484 -1.88508 0.14901 0.00502 3.14124 3.13812 -0.00885 0.00723 -3.13687 -0.00056 -3.13654 -0.00436 3.13980 2.77382 0.69201 -1.29106 0.75348 -1.32833 2.97178 -1.37411 2.82727 0.84420 -0.62935 -2.76967 1.45287 1.36571 -0.77461 -2.83525 -2.80602 1.33685 -0.72380 0.92066 3.02103 -1.16873 -1.00533 1.09504 -3.09472 3.12607 -1.05675 1.03667 -1.16616 0.95973 3.03588 0.86866 2.99455 -1.21249 2.99441 -1.16288 0.91327 -2.63445 0.43290 -0.51760 2.54974 1.59542 -1.62042 1.06804 -1.03022 -3.09037 -1.19074 2.99418 0.93403 -3.14049 1.04443 -1.01572 0.31869 -1.76315 2.44816 2.44941 0.36757 -1.70431 -1.75820 2.44315 0.37127 0.13271 2.23600 -1.98442 -2.92632 -0.82303 1.23973 -3.08790 -0.01714 -0.03792 3.03283 2.84462 -0.30319 -0.22647 2.90891 -3.12873 0.00485 0.01861 -3.13100 3.13313 -0.03166 -0.01464 3.10376 -0.00889 3.13436 3.14071 0.00078 0.00114 3.13664 -3.11775 0.01775 -3.14010 -0.00546 -0.00015 3.13449 -3.13929 0.00926 0.00836 -3.12628 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 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 0.00001 -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 -0.00001 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 0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00004 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00012 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00009 -0.00007 -0.00009 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00006 0.00007 0.00006 -0.00005 -0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00012 0.00012 0.00016 0.00011 0.00011 0.00015 0.00010 0.00010 0.00014 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00005 0.00006 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00034 -0.00032 -0.00034 -0.00029 -0.00008 0.00009 0.00007 0.00003 -0.00016 -0.00018 -0.00022 0.00012 0.00007 0.00035 0.00030 0.00002 0.00003 -0.00010 -0.00005 0.00005 0.00004 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00012 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00009 -0.00007 -0.00009 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00006 0.00007 0.00006 -0.00005 -0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00012 0.00012 0.00016 0.00011 0.00011 0.00015 0.00010 0.00010 0.00014 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00005 0.00006 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.32432 2.67477 1.83781 2.56515 2.76358 2.54744 2.50387 2.49944 2.56504 2.97496 2.91811 2.91463 2.89526 2.89267 2.94277 2.92470 2.06393 2.06917 2.86092 2.53105 2.06827 2.06870 2.06328 2.06011 2.06442 2.06689 2.06072 2.06172 2.06490 2.06711 2.77091 2.05382 2.65949 2.65784 2.03958 2.62552 2.04971 2.62894 2.04071 2.03900 2.62984 2.04566 2.62883 2.04591 1.89203 2.11658 1.90315 2.26343 1.79739 1.79469 1.77804 1.88443 2.02293 1.91881 1.96169 1.89377 1.98360 1.93349 1.90172 1.78025 2.01764 1.83756 1.84579 1.94816 1.91997 1.96319 1.92806 1.85972 1.89661 2.11805 2.26563 1.83844 1.95031 1.94205 1.91786 1.96104 1.85605 2.01234 1.88935 1.86379 1.86205 1.94098 1.89213 1.95739 1.91251 1.93078 1.89073 1.87218 1.89874 1.96591 1.94328 1.91329 1.88913 1.87066 1.87811 2.26630 2.01255 2.00242 2.05905 2.17727 2.04685 1.93026 2.14516 2.20775 2.12833 2.07885 2.07598 2.11970 2.10122 2.06204 1.99927 2.12566 2.15825 2.07800 2.10854 2.09665 2.08568 2.10399 2.09350 2.08793 2.08757 2.10766 1.53766 -2.75339 -0.73976 -3.14138 -0.00723 -0.83606 1.24719 -3.00194 2.31467 -1.88526 0.14879 0.00514 3.14131 3.13846 -0.00855 0.00724 -3.13685 -0.00066 -3.13659 -0.00430 3.13984 2.77386 0.69203 -1.29105 0.75351 -1.32832 2.97179 -1.37407 2.82728 0.84421 -0.62936 -2.76969 1.45286 1.36569 -0.77463 -2.83526 -2.80607 1.33680 -0.72384 0.92055 3.02093 -1.16885 -1.00544 1.09494 -3.09484 3.12598 -1.05682 1.03658 -1.16610 0.95981 3.03595 0.86874 2.99464 -1.21241 2.99447 -1.16281 0.91333 -2.63450 0.43286 -0.51762 2.54973 1.59542 -1.62041 1.06816 -1.03010 -3.09021 -1.19063 2.99429 0.93418 -3.14039 1.04453 -1.01558 0.31869 -1.76316 2.44814 2.44940 0.36756 -1.70433 -1.75820 2.44315 0.37126 0.13271 2.23601 -1.98442 -2.92634 -0.82304 1.23972 -3.08791 -0.01712 -0.03792 3.03288 2.84467 -0.30313 -0.22646 2.90893 -3.12873 0.00485 0.01860 -3.13101 3.13313 -0.03165 -0.01463 3.10378 -0.00888 3.13437 3.14071 0.00078 0.00114 3.13665 -3.11777 0.01774 -3.14011 -0.00546 -0.00016 3.13449 -3.13928 0.00925 0.00836 -3.12629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001126 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.079955e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7592 1.4154 0.9725 1.3574 1.4624 1.348 1.325 1.3226 1.3573 1.5743 1.5442 1.5423 1.5321 1.5307 1.5572 1.5477 1.0922 1.095 1.5139 1.3394 1.0945 1.0947 1.0918 1.0902 1.0924 1.0937 1.0905 1.091 1.0927 1.0939 1.4663 1.0868 1.4073 1.4065 1.0793 1.3894 1.0847 1.3912 1.0799 1.079 1.3916 1.0825 1.3911 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.4063 121.2706 109.042 129.6856 102.9836 102.8289 101.8742 107.9701 115.9034 109.9398 112.3974 108.5058 113.6501 110.7805 108.9628 102.0007 115.6013 105.2844 105.7561 111.6219 110.0065 112.4818 110.4693 106.5545 108.6677 121.3536 129.8122 105.3353 111.7441 111.2708 109.8852 112.3598 106.3441 115.2986 108.2513 106.7872 106.6887 111.2079 108.4136 112.1493 109.5778 110.6248 108.3307 107.2688 108.7915 112.6374 111.341 109.6237 108.2398 107.1814 107.6086 129.8511 115.3088 114.7302 117.9743 124.749 117.2759 110.5954 122.9073 126.4965 121.9443 119.1086 118.9455 121.4501 120.3908 118.1462 114.5483 121.7917 123.6598 119.0595 120.8114 120.129 119.4996 120.5508 119.9486 119.629 119.6081 120.7618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 88.121 -157.7391 -42.3655 -179.9712 -0.4096 -47.908 71.4547 -172.0005 132.6304 -108.0069 8.5379 0.2877 179.9795 179.8008 -0.5073 0.4141 -179.7295 -0.0321 -179.7103 -0.2496 179.8971 158.9283 39.6493 -73.9721 43.1711 -76.1079 170.2707 -78.7305 161.9905 48.3691 -36.0592 -158.6902 83.2434 78.2493 -44.3816 -162.4481 -160.7734 76.5957 -41.4708 52.7501 173.0924 -66.9632 -57.6012 62.7411 -177.3145 179.1104 -60.5473 59.397 -66.8163 54.9882 173.9429 49.7704 171.5749 -69.4704 171.5673 -66.6282 52.3265 -150.9428 24.8031 -29.6566 146.0893 91.4111 -92.843 61.1944 -59.0273 -177.065 -68.2244 171.5539 53.5162 -179.9371 59.8412 -58.1965 18.2595 -101.021 140.2691 140.3406 21.0601 -97.6499 -100.7372 139.9823 21.2724 7.6035 128.1133 -113.699 -167.666 -47.1562 71.0315 -176.9235 -0.9821 -2.1728 173.7686 162.9848 -17.3714 -12.9757 166.6681 -179.2629 0.2776 1.0663 -179.3931 179.5153 -1.814 -0.8386 177.8321 -0.5092 179.5858 179.9495 0.0445 0.0655 179.7164 -178.6341 1.0168 -179.9145 -0.3129 -0.0088 179.5928 -179.8678 0.5305 0.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 634 A 612 A 612 969 634 84 84 1884.1992243506 42 42 42 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 -0.0501189844 0.000000 8.713105 0.000000 10.484952 2.969065 0.000000 11.026697 2.797609 1.357409 0.000000 12.661208 4.874166 2.195673 2.256632 0.000000 9.203040 2.503926 3.250348 3.730717 4.927048 0.000000 8.464109 1.415426 2.551492 3.026788 4.634246 1.574305 0.000000 8.691770 3.697554 4.001918 4.849164 5.685873 1.544185 2.421440 0.000000 7.004553 2.425687 3.810373 4.439747 5.968861 2.413232 1.530730 2.434470 0.000000 7.171578 3.669393 4.495322 5.350252 6.483992 2.465311 2.473586 1.547685 1.513928 0.000000 9.064115 2.420939 1.462429 2.458075 3.623981 2.649932 1.557246 3.108502 2.454566 3.210037 0.000000 9.051343 2.812923 4.540235 4.687904 6.153939 1.542348 2.521017 2.527410 2.991465 3.105402 3.949816 0.000000 10.720600 3.284213 3.027931 3.364476 4.053548 1.532107 2.633093 2.556321 3.824828 3.834484 3.131464 2.495246 0.000000 6.033420 2.786278 4.607437 5.053721 6.799663 3.623655 2.504117 3.744270 1.339378 2.585054 3.270316 3.888289 5.018633 0.000000 4.569197 4.210853 5.995329 6.496204 8.189309 4.861482 3.920853 4.680741 2.541834 3.248807 4.604415 4.957816 6.329788 1.466299 0.000000 11.552125 4.286149 1.348045 2.203135 1.322639 4.107607 3.737540 4.635002 4.919019 5.334536 2.544351 5.497011 3.506813 5.810076 7.142794 0.000000 4.018529 4.860941 6.928815 7.233616 9.096144 5.959815 4.927278 5.975588 3.735613 4.604093 5.632403 5.857558 7.401598 2.463044 1.407340 8.147261 0.000000 4.022919 5.269999 6.693836 7.399355 8.858021 5.351488 4.666883 4.754933 3.146098 3.209914 5.238003 5.531798 6.830979 2.545417 1.406471 7.698770 2.402700 0.000000 12.309908 4.082486 2.099126 1.324991 1.357350 4.670355 4.226748 5.729347 5.662027 6.424476 3.505080 5.665985 3.914983 6.348893 7.785887 2.095000 8.545809 8.634995 0.000000 2.729831 6.240755 8.257326 8.608724 10.429675 7.194435 6.248844 7.051504 4.957597 5.597007 6.923868 7.028193 8.673355 3.759044 2.445407 9.441588 1.389362 2.787993 9.916036 0.000000 2.729104 6.566411 8.059038 8.748999 10.220754 6.696272 6.043852 6.044752 4.525797 4.511237 6.603609 6.758613 8.189280 3.811715 2.440347 9.053959 2.778066 1.391171 9.993247 2.419132 0.000000 1.759169 6.969349 8.746431 9.277539 10.929688 7.500516 6.711063 7.069056 5.265313 5.546583 7.331023 7.411021 9.009996 4.274492 2.810033 9.837064 2.396930 2.403429 10.563127 1.391645 1.391110 0.000000 9.028987 4.535000 4.966169 5.744213 6.479339 2.195513 3.387397 1.092183 3.318935 2.209286 4.180033 2.672584 2.962025 4.549315 5.324579 5.500821 6.597946 5.248927 6.547871 7.577244 6.429231 7.492278 0.000000 9.278506 4.213122 3.698394 4.753243 5.176647 2.177239 2.844109 1.094953 3.029110 2.186208 2.961566 3.461555 2.672812 4.340729 5.293624 4.049634 6.634517 5.283531 5.468412 7.707210 6.571749 7.668648 1.753075 0.000000 6.637095 4.245650 5.501392 6.249415 7.492401 3.073824 3.263586 2.201880 2.148733 1.094482 4.227508 3.208510 4.500498 2.864605 3.150996 6.382103 4.422993 2.924442 7.358193 5.256636 4.067485 5.097946 2.399531 3.023292 0.000000 7.014285 4.453790 4.789806 5.822277 6.721564 3.342208 3.188456 2.196129 2.179749 1.094705 3.466011 4.170748 4.543960 3.029680 3.435376 5.473188 4.842699 3.065449 6.833456 5.704823 4.287056 5.465444 2.813255 2.358168 1.752310 0.000000 8.586389 2.622417 2.081096 2.819753 4.141047 3.543281 2.143282 3.945288 2.625811 3.658903 1.091839 4.663872 4.169680 2.992939 4.231955 3.149565 5.110733 4.978565 3.915074 6.384600 6.276639 6.876381 5.034045 3.861883 4.614601 3.789969 0.000000 9.070247 3.370132 2.061082 3.315637 3.914659 2.873931 2.200390 2.788146 2.679199 2.935557 1.090159 4.320976 3.331085 3.647680 4.802050 2.642665 5.984707 5.146854 4.143661 7.178329 6.489955 7.384536 3.836455 2.326848 4.026754 2.905561 1.769891 0.000000 8.044396 2.958996 5.097518 5.296988 6.920183 2.200633 2.717585 2.776973 2.632453 2.796098 4.243552 1.092445 3.468510 3.279757 4.138924 6.161922 4.975623 4.704163 6.402487 6.071771 5.851155 6.439537 2.924463 3.831720 2.614593 3.887638 4.768497 4.599537 0.000000 9.644301 3.879479 5.288429 5.480868 6.698294 2.169254 3.478847 2.780351 3.873387 3.617092 4.791646 1.093747 2.727115 4.835059 5.783504 6.078783 6.720306 6.182812 6.317329 7.805817 7.346800 8.072352 2.488773 3.675514 3.566623 4.630580 5.601624 5.009129 1.772368 0.000000 9.571135 2.564455 4.564502 4.389147 6.035245 2.180111 2.811860 3.482265 3.565452 4.018695 4.207981 1.090484 2.732058 4.265863 5.421189 5.580000 6.135693 6.201034 5.338088 7.361269 7.417690 7.919884 3.715687 4.311949 4.172300 5.076336 4.847980 4.797788 1.757803 1.775907 0.000000 11.073603 3.820491 2.610317 3.248481 3.377242 2.196455 2.977427 2.765681 4.142814 4.059747 2.921254 3.468165 1.091013 5.377703 6.683176 2.722335 7.829199 7.092573 3.587844 9.094057 8.464192 9.363758 3.278993 2.428824 4.885865 4.534538 4.003624 2.883846 4.346382 3.698778 3.777336 0.000000 11.169816 3.043345 2.928963 2.804759 3.727264 2.181704 2.870320 3.505705 4.269427 4.601851 3.353367 2.801256 1.092697 5.298568 6.690709 3.492289 7.619564 7.378027 3.287030 8.946483 8.741202 9.435721 3.962581 3.678511 5.253444 5.365703 4.279476 3.836468 3.799063 3.167725 2.592556 1.769341 0.000000 11.238662 4.186551 4.088082 4.382687 4.864927 2.160921 3.558455 2.873598 4.562305 4.307224 4.175957 2.658227 1.093865 5.782870 7.001449 4.411903 8.090953 7.395922 4.796038 9.308579 8.708367 9.572408 2.865213 3.049624 4.796054 5.040305 5.222467 4.253141 3.689114 2.430158 2.966135 1.758385 1.764566 0.000000 9.598449 0.972533 2.481658 1.953690 4.135301 2.895749 1.954111 4.204519 3.236825 4.402740 2.445121 3.367893 3.221550 3.649477 5.088963 3.753884 5.702516 6.146683 3.205594 7.090863 7.455051 7.853874 5.056016 4.547478 5.080121 5.118495 2.686459 3.485627 3.740332 4.351084 2.953574 3.646189 2.725627 4.186659 0.000000 6.522857 2.358212 4.453727 4.638782 6.583813 3.953375 2.620725 4.429960 2.054199 3.504384 3.314831 4.150843 5.196144 1.086833 2.159770 5.743403 2.605809 3.455837 5.957070 3.991983 4.594190 4.797228 5.284878 4.995802 3.846958 4.003840 2.858935 3.964993 3.646007 5.194904 4.253272 5.591627 5.252962 6.044081 3.131066 0.000000 11.561755 4.968549 2.136119 3.231765 2.147643 4.411465 4.157923 4.579713 5.115845 5.278685 2.876664 5.905924 3.884568 6.077273 7.303379 1.079300 8.410508 7.672242 3.152067 9.638022 8.995487 9.889401 5.402397 3.785864 6.350187 5.226783 3.489481 2.540369 6.527919 6.402097 6.165396 2.927203 4.136368 4.683670 4.586206 6.176258 0.000000 4.866489 4.505190 6.760377 6.868626 8.865636 6.015897 4.876535 6.300086 3.958465 5.079883 5.601080 5.846297 7.370714 2.645695 2.154590 8.038408 1.084659 3.388806 8.178224 2.136705 3.862690 3.376294 6.979259 6.975489 5.001176 5.450143 5.020345 6.135885 5.034155 6.785593 5.930454 7.848634 7.431823 8.109762 5.272853 2.331005 8.431601 0.000000 4.854809 5.289305 6.342954 7.198445 8.442766 4.920926 4.422541 4.067596 2.930438 2.551409 4.889036 5.284259 6.340923 2.802108 2.163578 7.223354 3.392531 1.079891 8.364688 3.867317 2.125765 3.370903 4.522296 4.486148 2.348121 2.167252 4.791080 4.598442 4.579706 5.837294 6.084825 6.505385 7.013259 6.854262 6.124475 3.843357 7.078003 4.297522 0.000000 13.083110 4.672409 3.138431 2.103853 2.151773 5.451356 5.051229 6.632162 6.515614 7.346956 4.488803 6.262760 4.620365 7.124031 8.567272 3.137581 9.224160 9.501057 1.078991 10.604105 10.847400 11.338939 7.399801 6.442791 8.231483 7.823389 4.827935 5.194695 7.025805 6.887733 5.774079 4.420805 3.814927 5.403190 3.723271 6.625398 4.165509 8.757862 9.293088 0.000000 2.866692 6.895078 9.028661 9.268176 11.172448 8.061472 7.070895 8.030183 5.874030 6.611142 7.755144 7.806967 9.517493 4.617623 3.426204 10.247030 2.154741 3.870493 10.575336 1.082514 3.398225 2.149619 8.558156 8.709550 6.265309 6.763072 7.155597 8.092095 6.843567 8.602555 8.035286 9.977053 9.708627 10.164799 7.707073 4.660142 10.504897 2.468868 4.949716 11.196157 0.000000 2.862509 7.414451 8.706501 9.499681 10.825918 7.264912 6.750304 6.415905 5.222376 4.928279 7.244309 7.378069 8.728121 4.695326 3.421053 9.607915 3.860648 2.153752 10.704816 3.397180 1.082649 2.147338 6.693640 6.867285 4.432113 4.544236 6.984422 6.986954 6.499346 7.859075 8.131628 8.943940 9.374980 9.178075 8.296242 5.558509 9.441568 4.945241 2.451032 11.603506 4.287662 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927682 0.1002897 0.0959566 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.25D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82061502479 -1359.82061502492 -0.000000000130 -1359.82061502 2 1.354832446225e+03 -6.953399136663e+03 2.354596970047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13021 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.22% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 3.77D+02 1.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 7.10D+01 1.47D+00. 126 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 6.72D-01 7.18D-02. 126 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 4.37D-03 4.50D-03. 126 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 1.10D-05 2.32D-04. 114 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 1.74D-08 1.08D-05. 39 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 2.21D-11 3.22D-07. 4 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 2.80D-14 1.77D-08. 1 vectors produced by pass 8 Test12= 4.41D-14 1.00D-09 XBig12= 4.18D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 788 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.850 -9.899 186.820 1.007 -19.945 189.031 467.030 -15.342 287.603 5.608 -51.696 323.982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105606.500S Sun Aug 15 06:01:48 2021 -3.60530120e-01 4.97237129e-01 -7.40497720e-01 3.66850473e+02 -9.89872260e+00 1.86819657e+02 1.00677260e+00 -1.99452875e+01 1.89031209e+02 -2.9337 -0.0021 -0.0019 -0.0016 2.5898 4.9090 17.9053 33.2711 52.4285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF18/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 triticonazole_Z CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 634 A 612 A 612 969 634 84 84 1884.1992243506 42 42 42 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 -0.0501189844 0.000000 8.713105 0.000000 10.484952 2.969065 0.000000 11.026697 2.797609 1.357409 0.000000 12.661208 4.874166 2.195673 2.256632 0.000000 9.203040 2.503926 3.250348 3.730717 4.927048 0.000000 8.464109 1.415426 2.551492 3.026788 4.634246 1.574305 0.000000 8.691770 3.697554 4.001918 4.849164 5.685873 1.544185 2.421440 0.000000 7.004553 2.425687 3.810373 4.439747 5.968861 2.413232 1.530730 2.434470 0.000000 7.171578 3.669393 4.495322 5.350252 6.483992 2.465311 2.473586 1.547685 1.513928 0.000000 9.064115 2.420939 1.462429 2.458075 3.623981 2.649932 1.557246 3.108502 2.454566 3.210037 0.000000 9.051343 2.812923 4.540235 4.687904 6.153939 1.542348 2.521017 2.527410 2.991465 3.105402 3.949816 0.000000 10.720600 3.284213 3.027931 3.364476 4.053548 1.532107 2.633093 2.556321 3.824828 3.834484 3.131464 2.495246 0.000000 6.033420 2.786278 4.607437 5.053721 6.799663 3.623655 2.504117 3.744270 1.339378 2.585054 3.270316 3.888289 5.018633 0.000000 4.569197 4.210853 5.995329 6.496204 8.189309 4.861482 3.920853 4.680741 2.541834 3.248807 4.604415 4.957816 6.329788 1.466299 0.000000 11.552125 4.286149 1.348045 2.203135 1.322639 4.107607 3.737540 4.635002 4.919019 5.334536 2.544351 5.497011 3.506813 5.810076 7.142794 0.000000 4.018529 4.860941 6.928815 7.233616 9.096144 5.959815 4.927278 5.975588 3.735613 4.604093 5.632403 5.857558 7.401598 2.463044 1.407340 8.147261 0.000000 4.022919 5.269999 6.693836 7.399355 8.858021 5.351488 4.666883 4.754933 3.146098 3.209914 5.238003 5.531798 6.830979 2.545417 1.406471 7.698770 2.402700 0.000000 12.309908 4.082486 2.099126 1.324991 1.357350 4.670355 4.226748 5.729347 5.662027 6.424476 3.505080 5.665985 3.914983 6.348893 7.785887 2.095000 8.545809 8.634995 0.000000 2.729831 6.240755 8.257326 8.608724 10.429675 7.194435 6.248844 7.051504 4.957597 5.597007 6.923868 7.028193 8.673355 3.759044 2.445407 9.441588 1.389362 2.787993 9.916036 0.000000 2.729104 6.566411 8.059038 8.748999 10.220754 6.696272 6.043852 6.044752 4.525797 4.511237 6.603609 6.758613 8.189280 3.811715 2.440347 9.053959 2.778066 1.391171 9.993247 2.419132 0.000000 1.759169 6.969349 8.746431 9.277539 10.929688 7.500516 6.711063 7.069056 5.265313 5.546583 7.331023 7.411021 9.009996 4.274492 2.810033 9.837064 2.396930 2.403429 10.563127 1.391645 1.391110 0.000000 9.028987 4.535000 4.966169 5.744213 6.479339 2.195513 3.387397 1.092183 3.318935 2.209286 4.180033 2.672584 2.962025 4.549315 5.324579 5.500821 6.597946 5.248927 6.547871 7.577244 6.429231 7.492278 0.000000 9.278506 4.213122 3.698394 4.753243 5.176647 2.177239 2.844109 1.094953 3.029110 2.186208 2.961566 3.461555 2.672812 4.340729 5.293624 4.049634 6.634517 5.283531 5.468412 7.707210 6.571749 7.668648 1.753075 0.000000 6.637095 4.245650 5.501392 6.249415 7.492401 3.073824 3.263586 2.201880 2.148733 1.094482 4.227508 3.208510 4.500498 2.864605 3.150996 6.382103 4.422993 2.924442 7.358193 5.256636 4.067485 5.097946 2.399531 3.023292 0.000000 7.014285 4.453790 4.789806 5.822277 6.721564 3.342208 3.188456 2.196129 2.179749 1.094705 3.466011 4.170748 4.543960 3.029680 3.435376 5.473188 4.842699 3.065449 6.833456 5.704823 4.287056 5.465444 2.813255 2.358168 1.752310 0.000000 8.586389 2.622417 2.081096 2.819753 4.141047 3.543281 2.143282 3.945288 2.625811 3.658903 1.091839 4.663872 4.169680 2.992939 4.231955 3.149565 5.110733 4.978565 3.915074 6.384600 6.276639 6.876381 5.034045 3.861883 4.614601 3.789969 0.000000 9.070247 3.370132 2.061082 3.315637 3.914659 2.873931 2.200390 2.788146 2.679199 2.935557 1.090159 4.320976 3.331085 3.647680 4.802050 2.642665 5.984707 5.146854 4.143661 7.178329 6.489955 7.384536 3.836455 2.326848 4.026754 2.905561 1.769891 0.000000 8.044396 2.958996 5.097518 5.296988 6.920183 2.200633 2.717585 2.776973 2.632453 2.796098 4.243552 1.092445 3.468510 3.279757 4.138924 6.161922 4.975623 4.704163 6.402487 6.071771 5.851155 6.439537 2.924463 3.831720 2.614593 3.887638 4.768497 4.599537 0.000000 9.644301 3.879479 5.288429 5.480868 6.698294 2.169254 3.478847 2.780351 3.873387 3.617092 4.791646 1.093747 2.727115 4.835059 5.783504 6.078783 6.720306 6.182812 6.317329 7.805817 7.346800 8.072352 2.488773 3.675514 3.566623 4.630580 5.601624 5.009129 1.772368 0.000000 9.571135 2.564455 4.564502 4.389147 6.035245 2.180111 2.811860 3.482265 3.565452 4.018695 4.207981 1.090484 2.732058 4.265863 5.421189 5.580000 6.135693 6.201034 5.338088 7.361269 7.417690 7.919884 3.715687 4.311949 4.172300 5.076336 4.847980 4.797788 1.757803 1.775907 0.000000 11.073603 3.820491 2.610317 3.248481 3.377242 2.196455 2.977427 2.765681 4.142814 4.059747 2.921254 3.468165 1.091013 5.377703 6.683176 2.722335 7.829199 7.092573 3.587844 9.094057 8.464192 9.363758 3.278993 2.428824 4.885865 4.534538 4.003624 2.883846 4.346382 3.698778 3.777336 0.000000 11.169816 3.043345 2.928963 2.804759 3.727264 2.181704 2.870320 3.505705 4.269427 4.601851 3.353367 2.801256 1.092697 5.298568 6.690709 3.492289 7.619564 7.378027 3.287030 8.946483 8.741202 9.435721 3.962581 3.678511 5.253444 5.365703 4.279476 3.836468 3.799063 3.167725 2.592556 1.769341 0.000000 11.238662 4.186551 4.088082 4.382687 4.864927 2.160921 3.558455 2.873598 4.562305 4.307224 4.175957 2.658227 1.093865 5.782870 7.001449 4.411903 8.090953 7.395922 4.796038 9.308579 8.708367 9.572408 2.865213 3.049624 4.796054 5.040305 5.222467 4.253141 3.689114 2.430158 2.966135 1.758385 1.764566 0.000000 9.598449 0.972533 2.481658 1.953690 4.135301 2.895749 1.954111 4.204519 3.236825 4.402740 2.445121 3.367893 3.221550 3.649477 5.088963 3.753884 5.702516 6.146683 3.205594 7.090863 7.455051 7.853874 5.056016 4.547478 5.080121 5.118495 2.686459 3.485627 3.740332 4.351084 2.953574 3.646189 2.725627 4.186659 0.000000 6.522857 2.358212 4.453727 4.638782 6.583813 3.953375 2.620725 4.429960 2.054199 3.504384 3.314831 4.150843 5.196144 1.086833 2.159770 5.743403 2.605809 3.455837 5.957070 3.991983 4.594190 4.797228 5.284878 4.995802 3.846958 4.003840 2.858935 3.964993 3.646007 5.194904 4.253272 5.591627 5.252962 6.044081 3.131066 0.000000 11.561755 4.968549 2.136119 3.231765 2.147643 4.411465 4.157923 4.579713 5.115845 5.278685 2.876664 5.905924 3.884568 6.077273 7.303379 1.079300 8.410508 7.672242 3.152067 9.638022 8.995487 9.889401 5.402397 3.785864 6.350187 5.226783 3.489481 2.540369 6.527919 6.402097 6.165396 2.927203 4.136368 4.683670 4.586206 6.176258 0.000000 4.866489 4.505190 6.760377 6.868626 8.865636 6.015897 4.876535 6.300086 3.958465 5.079883 5.601080 5.846297 7.370714 2.645695 2.154590 8.038408 1.084659 3.388806 8.178224 2.136705 3.862690 3.376294 6.979259 6.975489 5.001176 5.450143 5.020345 6.135885 5.034155 6.785593 5.930454 7.848634 7.431823 8.109762 5.272853 2.331005 8.431601 0.000000 4.854809 5.289305 6.342954 7.198445 8.442766 4.920926 4.422541 4.067596 2.930438 2.551409 4.889036 5.284259 6.340923 2.802108 2.163578 7.223354 3.392531 1.079891 8.364688 3.867317 2.125765 3.370903 4.522296 4.486148 2.348121 2.167252 4.791080 4.598442 4.579706 5.837294 6.084825 6.505385 7.013259 6.854262 6.124475 3.843357 7.078003 4.297522 0.000000 13.083110 4.672409 3.138431 2.103853 2.151773 5.451356 5.051229 6.632162 6.515614 7.346956 4.488803 6.262760 4.620365 7.124031 8.567272 3.137581 9.224160 9.501057 1.078991 10.604105 10.847400 11.338939 7.399801 6.442791 8.231483 7.823389 4.827935 5.194695 7.025805 6.887733 5.774079 4.420805 3.814927 5.403190 3.723271 6.625398 4.165509 8.757862 9.293088 0.000000 2.866692 6.895078 9.028661 9.268176 11.172448 8.061472 7.070895 8.030183 5.874030 6.611142 7.755144 7.806967 9.517493 4.617623 3.426204 10.247030 2.154741 3.870493 10.575336 1.082514 3.398225 2.149619 8.558156 8.709550 6.265309 6.763072 7.155597 8.092095 6.843567 8.602555 8.035286 9.977053 9.708627 10.164799 7.707073 4.660142 10.504897 2.468868 4.949716 11.196157 0.000000 2.862509 7.414451 8.706501 9.499681 10.825918 7.264912 6.750304 6.415905 5.222376 4.928279 7.244309 7.378069 8.728121 4.695326 3.421053 9.607915 3.860648 2.153752 10.704816 3.397180 1.082649 2.147338 6.693640 6.867285 4.432113 4.544236 6.984422 6.986954 6.499346 7.859075 8.131628 8.943940 9.374980 9.178075 8.296242 5.558509 9.441568 4.945241 2.451032 11.603506 4.287662 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927682 0.1002897 0.0959566 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.25D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82061502489 -1359.82061502 1 1.354832446144e+03 -6.953399139975e+03 2.354596973440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. PT651.300S Sun Aug 15 06:02:31 2021 GINC-BELVIS22 PAULAPLA 15-Aug-2021 0 Wavefunction triticonazole_Z CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.820615 RMSD=3.638e-09 Dipole=-0.4063847,0.1855672,-0.8520442 Quadrupole=-11.8831162,1.4507753,10.4323409,-8.380653,0.4226818,-3.2210017 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5825291988 1.8023961715 0.0885008729 0 -1.6454167924 -0.6454136079 1.5809264566 0 -3.0786910249 -2.2315124185 -0.4795008219 0 -3.5282688861 -2.5457048972 0.7621603707 0 -4.9751160552 -3.2902589125 -0.8013812291 0 -2.579733236 0.9578378596 -0.1002281542 0 -1.6270048385 -0.2536071502 0.2209343989 0 -1.9732379318 1.4997267665 -1.4128693787 0 -0.2562828856 0.3088077335 -0.163701377 0 -0.4421577916 1.3218735178 -1.2732626881 0 -1.8183046934 -1.5151592904 -0.6717604853 0 -2.418143346 2.0013285067 1.0239845778 0 -4.0676325833 0.6203520303 -0.2402714294 0 0.8516219603 -0.037669452 0.5044552646 0 2.2326393183 0.4263737928 0.338657164 0 -3.9568114747 -2.6893457536 -1.3941144658 0 3.139694514 0.1877732585 1.3879073642 0 2.7241741997 1.0898626619 -0.7999100342 0 -4.6687197769 -3.1736128686 0.515779879 0 4.4633967829 0.605044041 1.3244635769 0 4.0479988257 1.5098433371 -0.8803000765 0 4.9088507329 1.2694521766 0.185688726 0 -2.2586016559 2.5391443357 -1.589060705 0 -2.3494614626 0.9241742687 -2.2649944889 0 0.0524823851 2.2610682561 -1.006552717 0 0.0071663498 0.9939913063 -2.2161204859 0 -0.9984271759 -2.1955115519 -0.4329436257 0 -1.7583847661 -1.2619335464 -1.7304070476 0 -1.3727461889 2.274323528 1.1853966954 0 -2.9743093942 2.907094886 0.7660115533 0 -2.8003252402 1.6113237255 1.9679061309 0 -4.2770908292 -0.0006217822 -1.112525489 0 -4.4431856569 0.1030859456 0.645946404 0 -4.6444052392 1.5427795395 -0.3542967157 0 -2.3571522322 -1.2967933198 1.7032288856 0 0.6986122762 -0.7224457819 1.3344397982 0 -3.8177213006 -2.5601149668 -2.4565839853 0 2.794687238 -0.3306332188 2.2760005808 0 2.0808737407 1.267713203 -1.6488498214 0 -5.2898261661 -3.5568654675 1.3104914378 0 5.1438136096 0.4175811695 2.1452724786 0 4.4121726907 2.0153373668 -1.7657277416 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF18/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 triticonazole_Z CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 634 A 612 A 612 969 634 84 84 1884.1992243506 42 42 42 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 -0.0501189844 0.000000 8.713105 0.000000 10.484952 2.969065 0.000000 11.026697 2.797609 1.357409 0.000000 12.661208 4.874166 2.195673 2.256632 0.000000 9.203040 2.503926 3.250348 3.730717 4.927048 0.000000 8.464109 1.415426 2.551492 3.026788 4.634246 1.574305 0.000000 8.691770 3.697554 4.001918 4.849164 5.685873 1.544185 2.421440 0.000000 7.004553 2.425687 3.810373 4.439747 5.968861 2.413232 1.530730 2.434470 0.000000 7.171578 3.669393 4.495322 5.350252 6.483992 2.465311 2.473586 1.547685 1.513928 0.000000 9.064115 2.420939 1.462429 2.458075 3.623981 2.649932 1.557246 3.108502 2.454566 3.210037 0.000000 9.051343 2.812923 4.540235 4.687904 6.153939 1.542348 2.521017 2.527410 2.991465 3.105402 3.949816 0.000000 10.720600 3.284213 3.027931 3.364476 4.053548 1.532107 2.633093 2.556321 3.824828 3.834484 3.131464 2.495246 0.000000 6.033420 2.786278 4.607437 5.053721 6.799663 3.623655 2.504117 3.744270 1.339378 2.585054 3.270316 3.888289 5.018633 0.000000 4.569197 4.210853 5.995329 6.496204 8.189309 4.861482 3.920853 4.680741 2.541834 3.248807 4.604415 4.957816 6.329788 1.466299 0.000000 11.552125 4.286149 1.348045 2.203135 1.322639 4.107607 3.737540 4.635002 4.919019 5.334536 2.544351 5.497011 3.506813 5.810076 7.142794 0.000000 4.018529 4.860941 6.928815 7.233616 9.096144 5.959815 4.927278 5.975588 3.735613 4.604093 5.632403 5.857558 7.401598 2.463044 1.407340 8.147261 0.000000 4.022919 5.269999 6.693836 7.399355 8.858021 5.351488 4.666883 4.754933 3.146098 3.209914 5.238003 5.531798 6.830979 2.545417 1.406471 7.698770 2.402700 0.000000 12.309908 4.082486 2.099126 1.324991 1.357350 4.670355 4.226748 5.729347 5.662027 6.424476 3.505080 5.665985 3.914983 6.348893 7.785887 2.095000 8.545809 8.634995 0.000000 2.729831 6.240755 8.257326 8.608724 10.429675 7.194435 6.248844 7.051504 4.957597 5.597007 6.923868 7.028193 8.673355 3.759044 2.445407 9.441588 1.389362 2.787993 9.916036 0.000000 2.729104 6.566411 8.059038 8.748999 10.220754 6.696272 6.043852 6.044752 4.525797 4.511237 6.603609 6.758613 8.189280 3.811715 2.440347 9.053959 2.778066 1.391171 9.993247 2.419132 0.000000 1.759169 6.969349 8.746431 9.277539 10.929688 7.500516 6.711063 7.069056 5.265313 5.546583 7.331023 7.411021 9.009996 4.274492 2.810033 9.837064 2.396930 2.403429 10.563127 1.391645 1.391110 0.000000 9.028987 4.535000 4.966169 5.744213 6.479339 2.195513 3.387397 1.092183 3.318935 2.209286 4.180033 2.672584 2.962025 4.549315 5.324579 5.500821 6.597946 5.248927 6.547871 7.577244 6.429231 7.492278 0.000000 9.278506 4.213122 3.698394 4.753243 5.176647 2.177239 2.844109 1.094953 3.029110 2.186208 2.961566 3.461555 2.672812 4.340729 5.293624 4.049634 6.634517 5.283531 5.468412 7.707210 6.571749 7.668648 1.753075 0.000000 6.637095 4.245650 5.501392 6.249415 7.492401 3.073824 3.263586 2.201880 2.148733 1.094482 4.227508 3.208510 4.500498 2.864605 3.150996 6.382103 4.422993 2.924442 7.358193 5.256636 4.067485 5.097946 2.399531 3.023292 0.000000 7.014285 4.453790 4.789806 5.822277 6.721564 3.342208 3.188456 2.196129 2.179749 1.094705 3.466011 4.170748 4.543960 3.029680 3.435376 5.473188 4.842699 3.065449 6.833456 5.704823 4.287056 5.465444 2.813255 2.358168 1.752310 0.000000 8.586389 2.622417 2.081096 2.819753 4.141047 3.543281 2.143282 3.945288 2.625811 3.658903 1.091839 4.663872 4.169680 2.992939 4.231955 3.149565 5.110733 4.978565 3.915074 6.384600 6.276639 6.876381 5.034045 3.861883 4.614601 3.789969 0.000000 9.070247 3.370132 2.061082 3.315637 3.914659 2.873931 2.200390 2.788146 2.679199 2.935557 1.090159 4.320976 3.331085 3.647680 4.802050 2.642665 5.984707 5.146854 4.143661 7.178329 6.489955 7.384536 3.836455 2.326848 4.026754 2.905561 1.769891 0.000000 8.044396 2.958996 5.097518 5.296988 6.920183 2.200633 2.717585 2.776973 2.632453 2.796098 4.243552 1.092445 3.468510 3.279757 4.138924 6.161922 4.975623 4.704163 6.402487 6.071771 5.851155 6.439537 2.924463 3.831720 2.614593 3.887638 4.768497 4.599537 0.000000 9.644301 3.879479 5.288429 5.480868 6.698294 2.169254 3.478847 2.780351 3.873387 3.617092 4.791646 1.093747 2.727115 4.835059 5.783504 6.078783 6.720306 6.182812 6.317329 7.805817 7.346800 8.072352 2.488773 3.675514 3.566623 4.630580 5.601624 5.009129 1.772368 0.000000 9.571135 2.564455 4.564502 4.389147 6.035245 2.180111 2.811860 3.482265 3.565452 4.018695 4.207981 1.090484 2.732058 4.265863 5.421189 5.580000 6.135693 6.201034 5.338088 7.361269 7.417690 7.919884 3.715687 4.311949 4.172300 5.076336 4.847980 4.797788 1.757803 1.775907 0.000000 11.073603 3.820491 2.610317 3.248481 3.377242 2.196455 2.977427 2.765681 4.142814 4.059747 2.921254 3.468165 1.091013 5.377703 6.683176 2.722335 7.829199 7.092573 3.587844 9.094057 8.464192 9.363758 3.278993 2.428824 4.885865 4.534538 4.003624 2.883846 4.346382 3.698778 3.777336 0.000000 11.169816 3.043345 2.928963 2.804759 3.727264 2.181704 2.870320 3.505705 4.269427 4.601851 3.353367 2.801256 1.092697 5.298568 6.690709 3.492289 7.619564 7.378027 3.287030 8.946483 8.741202 9.435721 3.962581 3.678511 5.253444 5.365703 4.279476 3.836468 3.799063 3.167725 2.592556 1.769341 0.000000 11.238662 4.186551 4.088082 4.382687 4.864927 2.160921 3.558455 2.873598 4.562305 4.307224 4.175957 2.658227 1.093865 5.782870 7.001449 4.411903 8.090953 7.395922 4.796038 9.308579 8.708367 9.572408 2.865213 3.049624 4.796054 5.040305 5.222467 4.253141 3.689114 2.430158 2.966135 1.758385 1.764566 0.000000 9.598449 0.972533 2.481658 1.953690 4.135301 2.895749 1.954111 4.204519 3.236825 4.402740 2.445121 3.367893 3.221550 3.649477 5.088963 3.753884 5.702516 6.146683 3.205594 7.090863 7.455051 7.853874 5.056016 4.547478 5.080121 5.118495 2.686459 3.485627 3.740332 4.351084 2.953574 3.646189 2.725627 4.186659 0.000000 6.522857 2.358212 4.453727 4.638782 6.583813 3.953375 2.620725 4.429960 2.054199 3.504384 3.314831 4.150843 5.196144 1.086833 2.159770 5.743403 2.605809 3.455837 5.957070 3.991983 4.594190 4.797228 5.284878 4.995802 3.846958 4.003840 2.858935 3.964993 3.646007 5.194904 4.253272 5.591627 5.252962 6.044081 3.131066 0.000000 11.561755 4.968549 2.136119 3.231765 2.147643 4.411465 4.157923 4.579713 5.115845 5.278685 2.876664 5.905924 3.884568 6.077273 7.303379 1.079300 8.410508 7.672242 3.152067 9.638022 8.995487 9.889401 5.402397 3.785864 6.350187 5.226783 3.489481 2.540369 6.527919 6.402097 6.165396 2.927203 4.136368 4.683670 4.586206 6.176258 0.000000 4.866489 4.505190 6.760377 6.868626 8.865636 6.015897 4.876535 6.300086 3.958465 5.079883 5.601080 5.846297 7.370714 2.645695 2.154590 8.038408 1.084659 3.388806 8.178224 2.136705 3.862690 3.376294 6.979259 6.975489 5.001176 5.450143 5.020345 6.135885 5.034155 6.785593 5.930454 7.848634 7.431823 8.109762 5.272853 2.331005 8.431601 0.000000 4.854809 5.289305 6.342954 7.198445 8.442766 4.920926 4.422541 4.067596 2.930438 2.551409 4.889036 5.284259 6.340923 2.802108 2.163578 7.223354 3.392531 1.079891 8.364688 3.867317 2.125765 3.370903 4.522296 4.486148 2.348121 2.167252 4.791080 4.598442 4.579706 5.837294 6.084825 6.505385 7.013259 6.854262 6.124475 3.843357 7.078003 4.297522 0.000000 13.083110 4.672409 3.138431 2.103853 2.151773 5.451356 5.051229 6.632162 6.515614 7.346956 4.488803 6.262760 4.620365 7.124031 8.567272 3.137581 9.224160 9.501057 1.078991 10.604105 10.847400 11.338939 7.399801 6.442791 8.231483 7.823389 4.827935 5.194695 7.025805 6.887733 5.774079 4.420805 3.814927 5.403190 3.723271 6.625398 4.165509 8.757862 9.293088 0.000000 2.866692 6.895078 9.028661 9.268176 11.172448 8.061472 7.070895 8.030183 5.874030 6.611142 7.755144 7.806967 9.517493 4.617623 3.426204 10.247030 2.154741 3.870493 10.575336 1.082514 3.398225 2.149619 8.558156 8.709550 6.265309 6.763072 7.155597 8.092095 6.843567 8.602555 8.035286 9.977053 9.708627 10.164799 7.707073 4.660142 10.504897 2.468868 4.949716 11.196157 0.000000 2.862509 7.414451 8.706501 9.499681 10.825918 7.264912 6.750304 6.415905 5.222376 4.928279 7.244309 7.378069 8.728121 4.695326 3.421053 9.607915 3.860648 2.153752 10.704816 3.397180 1.082649 2.147338 6.693640 6.867285 4.432113 4.544236 6.984422 6.986954 6.499346 7.859075 8.131628 8.943940 9.374980 9.178075 8.296242 5.558509 9.441568 4.945241 2.451032 11.603506 4.287662 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927682 0.1002897 0.0959566 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= 612 RedAO= T EigKep= 1.02D-06 NBF= 612 NBsUse= 609 1.00D-06 EigRej= 6.25D-07 NBFU= 609 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= 619 619 619 619 619 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82061502489 -1359.82061502486 0.000000000035 -1359.82061502 2 1.354832446229e+03 -6.953399138550e+03 2.354596971929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5356 273.36 0.6279 0.000 83 85 0.13295 84 85 0.62860 84 86 0.27004 -1359.65393624 2 Singlet-A 4.6391 267.26 0.1993 0.000 83 85 0.29985 84 85 -0.29994 84 86 0.55933 3 Singlet-A 5.0000 247.97 0.0131 0.000 84 87 0.69703 4 Singlet-A 5.2512 236.11 0.0008 0.000 84 88 0.66902 84 89 0.18155 5 Singlet-A 5.3729 230.76 0.0055 0.000 82 85 0.67963 6 Singlet-A 5.5514 223.34 0.0013 0.000 84 88 -0.16208 84 89 0.63222 84 91 0.17401 84 93 -0.10760 7 Singlet-A 5.6120 220.93 0.0759 0.000 80 86 -0.16893 82 86 0.18211 83 85 0.56066 84 86 -0.30057 8 Singlet-A 5.7663 215.01 0.0067 0.000 80 85 -0.34463 84 90 0.44376 84 91 0.26301 84 92 -0.27253 84 94 0.10239 9 Singlet-A 5.8394 212.32 0.0188 0.000 81 85 0.66577 82 85 -0.10860 10 Singlet-A 5.8745 211.06 0.0020 0.000 80 85 -0.33632 84 89 0.18551 84 91 -0.21667 84 92 0.22188 84 93 0.44827 84 94 0.12118 PT41097.600S Sun Aug 15 06:45:22 2021 GINC-BELVIS22 PAULAPLA 15-Aug-2021 0 Electronic spectrum triticonazole_Z CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.820615 RMSD=1.332e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 6.5825291988 1.8023961715 0.0885008729 0 -1.6454167924 -0.6454136079 1.5809264566 0 -3.0786910249 -2.2315124185 -0.4795008219 0 -3.5282688861 -2.5457048972 0.7621603707 0 -4.9751160552 -3.2902589125 -0.8013812291 0 -2.579733236 0.9578378596 -0.1002281542 0 -1.6270048385 -0.2536071502 0.2209343989 0 -1.9732379318 1.4997267665 -1.4128693787 0 -0.2562828856 0.3088077335 -0.163701377 0 -0.4421577916 1.3218735178 -1.2732626881 0 -1.8183046934 -1.5151592904 -0.6717604853 0 -2.418143346 2.0013285067 1.0239845778 0 -4.0676325833 0.6203520303 -0.2402714294 0 0.8516219603 -0.037669452 0.5044552646 0 2.2326393183 0.4263737928 0.338657164 0 -3.9568114747 -2.6893457536 -1.3941144658 0 3.139694514 0.1877732585 1.3879073642 0 2.7241741997 1.0898626619 -0.7999100342 0 -4.6687197769 -3.1736128686 0.515779879 0 4.4633967829 0.605044041 1.3244635769 0 4.0479988257 1.5098433371 -0.8803000765 0 4.9088507329 1.2694521766 0.185688726 0 -2.2586016559 2.5391443357 -1.589060705 0 -2.3494614626 0.9241742687 -2.2649944889 0 0.0524823851 2.2610682561 -1.006552717 0 0.0071663498 0.9939913063 -2.2161204859 0 -0.9984271759 -2.1955115519 -0.4329436257 0 -1.7583847661 -1.2619335464 -1.7304070476 0 -1.3727461889 2.274323528 1.1853966954 0 -2.9743093942 2.907094886 0.7660115533 0 -2.8003252402 1.6113237255 1.9679061309 0 -4.2770908292 -0.0006217822 -1.112525489 0 -4.4431856569 0.1030859456 0.645946404 0 -4.6444052392 1.5427795395 -0.3542967157 0 -2.3571522322 -1.2967933198 1.7032288856 0 0.6986122762 -0.7224457819 1.3344397982 0 -3.8177213006 -2.5601149668 -2.4565839853 0 2.794687238 -0.3306332188 2.2760005808 0 2.0808737407 1.267713203 -1.6488498214 0 -5.2898261661 -3.5568654675 1.3104914378 0 5.1438136096 0.4175811695 2.1452724786 0 4.4121726907 2.0153373668 -1.7657277416 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF18/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 triticonazole_Z CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1178 A 1046 A 1046 1513 1178 84 84 1884.1992243506 42 42 42 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 -0.0501189844 0.000000 8.713105 0.000000 10.484952 2.969065 0.000000 11.026697 2.797609 1.357409 0.000000 12.661208 4.874166 2.195673 2.256632 0.000000 9.203040 2.503926 3.250348 3.730717 4.927048 0.000000 8.464109 1.415426 2.551492 3.026788 4.634246 1.574305 0.000000 8.691770 3.697554 4.001918 4.849164 5.685873 1.544185 2.421440 0.000000 7.004553 2.425687 3.810373 4.439747 5.968861 2.413232 1.530730 2.434470 0.000000 7.171578 3.669393 4.495322 5.350252 6.483992 2.465311 2.473586 1.547685 1.513928 0.000000 9.064115 2.420939 1.462429 2.458075 3.623981 2.649932 1.557246 3.108502 2.454566 3.210037 0.000000 9.051343 2.812923 4.540235 4.687904 6.153939 1.542348 2.521017 2.527410 2.991465 3.105402 3.949816 0.000000 10.720600 3.284213 3.027931 3.364476 4.053548 1.532107 2.633093 2.556321 3.824828 3.834484 3.131464 2.495246 0.000000 6.033420 2.786278 4.607437 5.053721 6.799663 3.623655 2.504117 3.744270 1.339378 2.585054 3.270316 3.888289 5.018633 0.000000 4.569197 4.210853 5.995329 6.496204 8.189309 4.861482 3.920853 4.680741 2.541834 3.248807 4.604415 4.957816 6.329788 1.466299 0.000000 11.552125 4.286149 1.348045 2.203135 1.322639 4.107607 3.737540 4.635002 4.919019 5.334536 2.544351 5.497011 3.506813 5.810076 7.142794 0.000000 4.018529 4.860941 6.928815 7.233616 9.096144 5.959815 4.927278 5.975588 3.735613 4.604093 5.632403 5.857558 7.401598 2.463044 1.407340 8.147261 0.000000 4.022919 5.269999 6.693836 7.399355 8.858021 5.351488 4.666883 4.754933 3.146098 3.209914 5.238003 5.531798 6.830979 2.545417 1.406471 7.698770 2.402700 0.000000 12.309908 4.082486 2.099126 1.324991 1.357350 4.670355 4.226748 5.729347 5.662027 6.424476 3.505080 5.665985 3.914983 6.348893 7.785887 2.095000 8.545809 8.634995 0.000000 2.729831 6.240755 8.257326 8.608724 10.429675 7.194435 6.248844 7.051504 4.957597 5.597007 6.923868 7.028193 8.673355 3.759044 2.445407 9.441588 1.389362 2.787993 9.916036 0.000000 2.729104 6.566411 8.059038 8.748999 10.220754 6.696272 6.043852 6.044752 4.525797 4.511237 6.603609 6.758613 8.189280 3.811715 2.440347 9.053959 2.778066 1.391171 9.993247 2.419132 0.000000 1.759169 6.969349 8.746431 9.277539 10.929688 7.500516 6.711063 7.069056 5.265313 5.546583 7.331023 7.411021 9.009996 4.274492 2.810033 9.837064 2.396930 2.403429 10.563127 1.391645 1.391110 0.000000 9.028987 4.535000 4.966169 5.744213 6.479339 2.195513 3.387397 1.092183 3.318935 2.209286 4.180033 2.672584 2.962025 4.549315 5.324579 5.500821 6.597946 5.248927 6.547871 7.577244 6.429231 7.492278 0.000000 9.278506 4.213122 3.698394 4.753243 5.176647 2.177239 2.844109 1.094953 3.029110 2.186208 2.961566 3.461555 2.672812 4.340729 5.293624 4.049634 6.634517 5.283531 5.468412 7.707210 6.571749 7.668648 1.753075 0.000000 6.637095 4.245650 5.501392 6.249415 7.492401 3.073824 3.263586 2.201880 2.148733 1.094482 4.227508 3.208510 4.500498 2.864605 3.150996 6.382103 4.422993 2.924442 7.358193 5.256636 4.067485 5.097946 2.399531 3.023292 0.000000 7.014285 4.453790 4.789806 5.822277 6.721564 3.342208 3.188456 2.196129 2.179749 1.094705 3.466011 4.170748 4.543960 3.029680 3.435376 5.473188 4.842699 3.065449 6.833456 5.704823 4.287056 5.465444 2.813255 2.358168 1.752310 0.000000 8.586389 2.622417 2.081096 2.819753 4.141047 3.543281 2.143282 3.945288 2.625811 3.658903 1.091839 4.663872 4.169680 2.992939 4.231955 3.149565 5.110733 4.978565 3.915074 6.384600 6.276639 6.876381 5.034045 3.861883 4.614601 3.789969 0.000000 9.070247 3.370132 2.061082 3.315637 3.914659 2.873931 2.200390 2.788146 2.679199 2.935557 1.090159 4.320976 3.331085 3.647680 4.802050 2.642665 5.984707 5.146854 4.143661 7.178329 6.489955 7.384536 3.836455 2.326848 4.026754 2.905561 1.769891 0.000000 8.044396 2.958996 5.097518 5.296988 6.920183 2.200633 2.717585 2.776973 2.632453 2.796098 4.243552 1.092445 3.468510 3.279757 4.138924 6.161922 4.975623 4.704163 6.402487 6.071771 5.851155 6.439537 2.924463 3.831720 2.614593 3.887638 4.768497 4.599537 0.000000 9.644301 3.879479 5.288429 5.480868 6.698294 2.169254 3.478847 2.780351 3.873387 3.617092 4.791646 1.093747 2.727115 4.835059 5.783504 6.078783 6.720306 6.182812 6.317329 7.805817 7.346800 8.072352 2.488773 3.675514 3.566623 4.630580 5.601624 5.009129 1.772368 0.000000 9.571135 2.564455 4.564502 4.389147 6.035245 2.180111 2.811860 3.482265 3.565452 4.018695 4.207981 1.090484 2.732058 4.265863 5.421189 5.580000 6.135693 6.201034 5.338088 7.361269 7.417690 7.919884 3.715687 4.311949 4.172300 5.076336 4.847980 4.797788 1.757803 1.775907 0.000000 11.073603 3.820491 2.610317 3.248481 3.377242 2.196455 2.977427 2.765681 4.142814 4.059747 2.921254 3.468165 1.091013 5.377703 6.683176 2.722335 7.829199 7.092573 3.587844 9.094057 8.464192 9.363758 3.278993 2.428824 4.885865 4.534538 4.003624 2.883846 4.346382 3.698778 3.777336 0.000000 11.169816 3.043345 2.928963 2.804759 3.727264 2.181704 2.870320 3.505705 4.269427 4.601851 3.353367 2.801256 1.092697 5.298568 6.690709 3.492289 7.619564 7.378027 3.287030 8.946483 8.741202 9.435721 3.962581 3.678511 5.253444 5.365703 4.279476 3.836468 3.799063 3.167725 2.592556 1.769341 0.000000 11.238662 4.186551 4.088082 4.382687 4.864927 2.160921 3.558455 2.873598 4.562305 4.307224 4.175957 2.658227 1.093865 5.782870 7.001449 4.411903 8.090953 7.395922 4.796038 9.308579 8.708367 9.572408 2.865213 3.049624 4.796054 5.040305 5.222467 4.253141 3.689114 2.430158 2.966135 1.758385 1.764566 0.000000 9.598449 0.972533 2.481658 1.953690 4.135301 2.895749 1.954111 4.204519 3.236825 4.402740 2.445121 3.367893 3.221550 3.649477 5.088963 3.753884 5.702516 6.146683 3.205594 7.090863 7.455051 7.853874 5.056016 4.547478 5.080121 5.118495 2.686459 3.485627 3.740332 4.351084 2.953574 3.646189 2.725627 4.186659 0.000000 6.522857 2.358212 4.453727 4.638782 6.583813 3.953375 2.620725 4.429960 2.054199 3.504384 3.314831 4.150843 5.196144 1.086833 2.159770 5.743403 2.605809 3.455837 5.957070 3.991983 4.594190 4.797228 5.284878 4.995802 3.846958 4.003840 2.858935 3.964993 3.646007 5.194904 4.253272 5.591627 5.252962 6.044081 3.131066 0.000000 11.561755 4.968549 2.136119 3.231765 2.147643 4.411465 4.157923 4.579713 5.115845 5.278685 2.876664 5.905924 3.884568 6.077273 7.303379 1.079300 8.410508 7.672242 3.152067 9.638022 8.995487 9.889401 5.402397 3.785864 6.350187 5.226783 3.489481 2.540369 6.527919 6.402097 6.165396 2.927203 4.136368 4.683670 4.586206 6.176258 0.000000 4.866489 4.505190 6.760377 6.868626 8.865636 6.015897 4.876535 6.300086 3.958465 5.079883 5.601080 5.846297 7.370714 2.645695 2.154590 8.038408 1.084659 3.388806 8.178224 2.136705 3.862690 3.376294 6.979259 6.975489 5.001176 5.450143 5.020345 6.135885 5.034155 6.785593 5.930454 7.848634 7.431823 8.109762 5.272853 2.331005 8.431601 0.000000 4.854809 5.289305 6.342954 7.198445 8.442766 4.920926 4.422541 4.067596 2.930438 2.551409 4.889036 5.284259 6.340923 2.802108 2.163578 7.223354 3.392531 1.079891 8.364688 3.867317 2.125765 3.370903 4.522296 4.486148 2.348121 2.167252 4.791080 4.598442 4.579706 5.837294 6.084825 6.505385 7.013259 6.854262 6.124475 3.843357 7.078003 4.297522 0.000000 13.083110 4.672409 3.138431 2.103853 2.151773 5.451356 5.051229 6.632162 6.515614 7.346956 4.488803 6.262760 4.620365 7.124031 8.567272 3.137581 9.224160 9.501057 1.078991 10.604105 10.847400 11.338939 7.399801 6.442791 8.231483 7.823389 4.827935 5.194695 7.025805 6.887733 5.774079 4.420805 3.814927 5.403190 3.723271 6.625398 4.165509 8.757862 9.293088 0.000000 2.866692 6.895078 9.028661 9.268176 11.172448 8.061472 7.070895 8.030183 5.874030 6.611142 7.755144 7.806967 9.517493 4.617623 3.426204 10.247030 2.154741 3.870493 10.575336 1.082514 3.398225 2.149619 8.558156 8.709550 6.265309 6.763072 7.155597 8.092095 6.843567 8.602555 8.035286 9.977053 9.708627 10.164799 7.707073 4.660142 10.504897 2.468868 4.949716 11.196157 0.000000 2.862509 7.414451 8.706501 9.499681 10.825918 7.264912 6.750304 6.415905 5.222376 4.928279 7.244309 7.378069 8.728121 4.695326 3.421053 9.607915 3.860648 2.153752 10.704816 3.397180 1.082649 2.147338 6.693640 6.867285 4.432113 4.544236 6.984422 6.986954 6.499346 7.859075 8.131628 8.943940 9.374980 9.178075 8.296242 5.558509 9.441568 4.945241 2.451032 11.603506 4.287662 0.000000 C17H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6927682 0.1002897 0.0959566 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= 1046 RedAO= T EigKep= 1.21D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 9.51D-07 NBFU= 1041 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= 1140 1140 1140 1140 1140 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82612296234 -1359.88534340780 -0.059220445461 -1359.88519469689 0.000148710908 -1359.88566137884 -0.000466681956 -1359.88569509445 -0.000033715606 -1359.88570179366 -0.000006699212 -1359.88570252735 -0.000000733690 -1359.88570257159 -0.000000044240 -1359.88570258310 -0.000000011506 -1359.88570258414 -0.000000001046 -1359.88570258406 0.000000000084 -1359.88570258402 0.000000000037 -1359.88570258 12 1.354534523543e+03 -6.953484265266e+03 2.354914933772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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. PT37749S Sun Aug 15 07:24:42 2021 GINC-BELVIS22 PAULAPLA 15-Aug-2021 0 Single Point triticonazole_Z CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8857026 RMSD=5.561e-09 Dipole=-0.4136283,0.1742302,-0.8218041 Quadrupole=-11.8380568,1.5320228,10.306034,-8.2183,0.3895309,-3.0846235 PG=C01[X(C17H20Cl1N3O1)] 0 6.5825291988 1.8023961715 0.0885008729 0 -1.6454167924 -0.6454136079 1.5809264566 0 -3.0786910249 -2.2315124185 -0.4795008219 0 -3.5282688861 -2.5457048972 0.7621603707 0 -4.9751160552 -3.2902589125 -0.8013812291 0 -2.579733236 0.9578378596 -0.1002281542 0 -1.6270048385 -0.2536071502 0.2209343989 0 -1.9732379318 1.4997267665 -1.4128693787 0 -0.2562828856 0.3088077335 -0.163701377 0 -0.4421577916 1.3218735178 -1.2732626881 0 -1.8183046934 -1.5151592904 -0.6717604853 0 -2.418143346 2.0013285067 1.0239845778 0 -4.0676325833 0.6203520303 -0.2402714294 0 0.8516219603 -0.037669452 0.5044552646 0 2.2326393183 0.4263737928 0.338657164 0 -3.9568114747 -2.6893457536 -1.3941144658 0 3.139694514 0.1877732585 1.3879073642 0 2.7241741997 1.0898626619 -0.7999100342 0 -4.6687197769 -3.1736128686 0.515779879 0 4.4633967829 0.605044041 1.3244635769 0 4.0479988257 1.5098433371 -0.8803000765 0 4.9088507329 1.2694521766 0.185688726 0 -2.2586016559 2.5391443357 -1.589060705 0 -2.3494614626 0.9241742687 -2.2649944889 0 0.0524823851 2.2610682561 -1.006552717 0 0.0071663498 0.9939913063 -2.2161204859 0 -0.9984271759 -2.1955115519 -0.4329436257 0 -1.7583847661 -1.2619335464 -1.7304070476 0 -1.3727461889 2.274323528 1.1853966954 0 -2.9743093942 2.907094886 0.7660115533 0 -2.8003252402 1.6113237255 1.9679061309 0 -4.2770908292 -0.0006217822 -1.112525489 0 -4.4431856569 0.1030859456 0.645946404 0 -4.6444052392 1.5427795395 -0.3542967157 0 -2.3571522322 -1.2967933198 1.7032288856 0 0.6986122762 -0.7224457819 1.3344397982 0 -3.8177213006 -2.5601149668 -2.4565839853 0 2.794687238 -0.3306332188 2.2760005808 0 2.0808737407 1.267713203 -1.6488498214 0 -5.2898261661 -3.5568654675 1.3104914378 0 5.1438136096 0.4175811695 2.1452724786 0 4.4121726907 2.0153373668 -1.7657277416