Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization etaconazole_RS CONF41 gas EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616249/Gau-8953.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616249/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF41/opt-b3 #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 etaconazole_RS CONF41 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7268 1.7239 1.3971 1.4211 1.3954 1.4089 1.3365 1.4356 1.3417 1.3101 1.3076 1.3512 1.5393 1.5253 1.5213 1.5137 1.0999 1.0973 1.0905 1.0911 1.0875 1.3944 1.3911 1.5231 1.0924 1.0935 1.0912 1.091 1.089 1.3872 1.384 1.0806 1.3833 1.0806 1.3834 1.0807 1.0786 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.1029 109.3387 121.6978 109.5994 128.3639 102.6715 102.5158 107.2653 107.1354 110.9765 111.5808 109.8401 109.9892 101.622 110.1835 109.5848 115.0624 110.2315 109.8267 103.4059 111.2096 108.881 111.565 113.1954 108.5146 111.4452 109.0044 108.348 109.1598 110.6585 108.151 123.332 119.3749 117.2828 111.7424 109.204 109.2231 109.6339 110.047 106.8635 111.6835 111.9334 110.7645 107.6975 107.4528 107.0751 121.9175 116.5746 121.5041 122.2232 119.0226 118.7531 119.4314 120.0192 120.5494 118.9514 120.4818 120.5668 110.2867 123.1471 126.5649 119.3906 120.0111 120.598 114.923 121.7859 123.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -14.329 -134.2552 105.6575 27.1104 149.5473 -89.4991 -6.3264 110.7209 -127.0351 22.6048 -97.2497 143.2315 -174.267 -0.4268 89.2933 -150.1606 -32.6861 -83.2994 37.2467 154.7212 0.6377 -179.7532 173.9512 -6.4397 0.0941 -179.0653 -0.5333 179.8742 0.2737 179.419 56.7925 -63.6623 177.4263 -60.3334 179.2118 60.3004 177.5084 57.0536 -61.8578 -167.3391 13.8591 -48.8981 132.3001 74.2864 -104.5154 -29.6961 89.9147 -147.3452 -148.7112 -29.1004 93.6397 86.441 -153.9482 -31.2081 179.5737 58.1093 -58.4279 -66.2939 172.2417 55.7045 58.765 -62.6994 -179.2366 -0.5646 -179.8303 178.2606 -1.0052 179.8928 -0.4849 1.0192 -179.3585 -57.9275 62.9214 -177.659 63.2881 -175.8631 -56.4434 -179.451 -58.6022 60.8174 -178.9845 1.0597 0.3187 -179.6371 -0.3373 179.6164 -179.9606 -0.0068 -179.7826 0.4051 0.173 -179.6393 179.7917 -0.3972 -0.1621 179.6491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2018.1716446603 36 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= 568 RedAO= T EigKep= 2.27D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.93D-07 NBFU= 565 Berny optimization. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00458 0.00479 0.00571 0.00844 0.00952 0.01464 0.01559 0.01838 0.02199 0.02249 0.02269 0.02281 0.02301 0.02305 0.02312 0.02589 0.02622 0.03184 0.03434 0.03730 0.04069 0.04458 0.04616 0.04929 0.05108 0.05376 0.05508 0.05598 0.05802 0.06856 0.07190 0.08177 0.08299 0.08857 0.09408 0.10089 0.10990 0.11242 0.12146 0.12678 0.14757 0.15545 0.15806 0.15991 0.16000 0.16000 0.16003 0.16016 0.16047 0.16169 0.19050 0.20733 0.21835 0.22257 0.22443 0.23035 0.23679 0.24364 0.24775 0.25008 0.25582 0.27101 0.28705 0.29133 0.30172 0.30918 0.31465 0.32940 0.33457 0.33720 0.34059 0.34517 0.34537 0.34669 0.34686 0.34738 0.34783 0.35004 0.35087 0.35909 0.35945 0.36009 0.36182 0.36275 0.37847 0.39395 0.40424 0.40801 0.41220 0.43698 0.45628 0.46012 0.48001 0.48321 0.48453 0.50376 0.52227 0.54176 0.57482 0.62079 0.68630 -5.31571053e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32140 3.31685 2.68361 2.72723 2.67936 2.70042 2.56918 2.73747 2.55590 2.49824 2.49473 2.57851 2.92407 2.89609 2.88230 2.86892 2.07632 2.07162 2.05915 2.06211 2.05366 2.64971 2.64134 2.89587 2.06777 2.06737 2.06809 2.06713 2.06356 2.63325 2.62767 2.04431 2.62529 2.04293 2.62557 2.04462 2.03707 2.03944 1.89580 1.89189 2.12159 1.91026 2.24528 1.78904 1.79174 1.86602 1.86102 1.94226 1.95135 1.91159 1.93047 1.76845 1.91120 1.89705 2.02654 1.91891 1.93204 1.79674 1.93090 1.88308 1.94524 1.98792 1.91580 1.94889 1.90241 1.88463 1.89155 1.92433 1.91179 2.15976 2.07429 2.04905 1.95620 1.89230 1.89375 1.92265 1.92664 1.86982 1.94390 1.94567 1.93239 1.88244 1.88076 1.87578 2.13333 2.02979 2.12006 2.13288 2.06138 2.08891 2.08021 2.09676 2.10621 2.07182 2.10988 2.10148 1.92676 2.14042 2.21595 2.07948 2.09143 2.11227 2.00695 2.12381 2.15237 -0.21433 -2.30412 1.87244 0.49636 2.64609 -1.52451 -0.18945 1.84120 -2.29589 0.48864 -1.59145 2.59583 -3.03947 -0.00636 1.62067 -2.57324 -0.49766 -1.38984 0.69944 2.77502 0.00713 -3.12444 3.03032 -0.10124 0.00378 -3.12699 -0.00445 3.12658 0.00031 3.13088 1.02446 -1.07121 3.11961 -1.00922 -3.10489 1.08593 3.13862 1.04295 -1.04941 -2.97423 0.18160 -0.91477 2.24106 1.24366 -1.88369 -0.59007 1.48002 -2.62391 -2.65852 -0.58843 1.59083 1.41460 -2.79849 -0.61924 3.12902 1.00301 -1.02214 -1.16572 2.99146 0.96630 1.03775 -1.08825 -3.11341 -0.00293 3.14150 3.12460 -0.01414 3.14096 -0.00607 0.01271 -3.13432 -1.01353 1.08999 -3.10592 1.09500 -3.08466 -0.99738 -3.12670 -1.02318 1.06410 -3.13273 0.00947 0.00617 -3.13481 -0.00322 3.13710 -3.13930 0.00103 -3.14050 0.00389 0.00048 -3.13832 3.13906 -0.00535 -0.00128 3.13750 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00010 0.00002 0.00002 0.00001 0.00005 0.00006 0.00014 0.00015 0.00011 0.00009 0.00008 0.00008 0.00014 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00006 0.00002 -0.00002 -0.00001 0.00005 0.00004 0.00003 -0.00002 -0.00002 0.00005 0.00003 -0.00001 0.00016 -0.00000 -0.00005 -0.00001 -0.00007 0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00003 -0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00002 -0.00000 -0.00003 -0.00002 0.00003 -0.00008 0.00011 -0.00007 -0.00001 0.00009 -0.00000 -0.00008 0.00000 0.00005 -0.00000 0.00003 -0.00005 -0.00007 0.00000 0.00002 0.00004 0.00006 -0.00002 0.00011 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-0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00008 -0.00004 -0.00003 0.00007 -0.00006 0.00008 -0.00005 0.00002 -0.00003 -0.00005 0.00009 0.00002 0.00007 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00009 -0.00012 -0.00013 -0.00011 -0.00007 -0.00006 -0.00001 0.00004 0.00009 -0.00001 -0.00000 0.00006 -0.00005 -0.00005 0.00001 0.00000 0.00001 0.00007 -0.00009 -0.00009 -0.00012 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00010 0.00004 0.00006 -0.00000 0.00002 0.00003 0.00003 0.00007 0.00007 -0.00010 -0.00006 -0.00009 -0.00004 0.00001 -0.00003 -0.00007 -0.00003 -0.00006 -0.00003 -0.00003 -0.00005 -0.00004 -0.00012 -0.00007 -0.00011 -0.00006 -0.00002 0.00000 -0.00003 -0.00000 0.00010 0.00008 0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00005 -0.00002 0.00003 0.00003 -0.00005 -0.00003 0.00004 -0.00003 0.00005 0.00005 -0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00009 0.00007 -0.00001 -0.00002 -0.00003 0.00006 -0.00011 0.00011 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00033 0.00033 0.00037 -0.00031 -0.00032 -0.00034 -0.00023 -0.00018 -0.00021 0.00003 -0.00001 -0.00008 -0.00011 -0.00016 0.00016 0.00021 0.00032 0.00021 0.00026 0.00037 0.00016 0.00005 0.00012 0.00001 0.00010 0.00004 -0.00009 0.00002 -0.00001 0.00005 -0.00020 -0.00022 -0.00032 -0.00025 -0.00026 -0.00036 -0.00026 -0.00027 -0.00037 -0.00010 -0.00005 -0.00006 -0.00001 -0.00009 -0.00004 0.00015 0.00018 0.00022 0.00009 0.00012 0.00016 0.00015 0.00018 0.00022 -0.00022 -0.00022 -0.00024 -0.00015 -0.00016 -0.00018 -0.00020 -0.00020 -0.00022 0.00010 0.00008 0.00005 0.00003 -0.00006 -0.00008 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00000 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00004 -0.00002 -0.00002 3.32139 3.31683 2.68365 2.72722 2.67934 2.70040 2.56915 2.73749 2.55590 2.49826 2.49470 2.57849 2.92406 2.89610 2.88235 2.86896 2.07630 2.07160 2.05915 2.06209 2.05364 2.64972 2.64133 2.89587 2.06777 2.06735 2.06808 2.06713 2.06354 2.63323 2.62767 2.04430 2.62528 2.04293 2.62555 2.04461 2.03707 2.03943 1.89582 1.89189 2.12160 1.91029 2.24523 1.78899 1.79172 1.86605 1.86106 1.94221 1.95133 1.91162 1.93044 1.76850 1.91125 1.89702 2.02649 1.91892 1.93202 1.79675 1.93090 1.88305 1.94527 1.98783 1.91587 1.94888 1.90240 1.88461 1.89161 1.92422 1.91191 2.15977 2.07428 2.04905 1.95618 1.89229 1.89375 1.92266 1.92663 1.86984 1.94390 1.94565 1.93238 1.88245 1.88077 1.87579 2.13337 2.02977 2.12004 2.13288 2.06136 2.08894 2.08022 2.09677 2.10620 2.07181 2.10991 2.10147 1.92676 2.14039 2.21599 2.07948 2.09143 2.11227 2.00699 2.12378 2.15236 -0.21400 -2.30379 1.87281 0.49605 2.64576 -1.52485 -0.18968 1.84102 -2.29610 0.48868 -1.59146 2.59576 -3.03958 -0.00652 1.62083 -2.57302 -0.49734 -1.38963 0.69970 2.77539 0.00729 -3.12438 3.03045 -0.10123 0.00388 -3.12695 -0.00454 3.12660 0.00030 3.13093 1.02426 -1.07143 3.11929 -1.00947 -3.10515 1.08557 3.13837 1.04269 -1.04978 -2.97433 0.18156 -0.91484 2.24105 1.24356 -1.88373 -0.58992 1.48020 -2.62368 -2.65843 -0.58831 1.59099 1.41475 -2.79831 -0.61901 3.12880 1.00279 -1.02239 -1.16588 2.99130 0.96612 1.03755 -1.08845 -3.11363 -0.00283 3.14158 3.12466 -0.01411 3.14090 -0.00615 0.01270 -3.13435 -1.01354 1.08997 -3.10594 1.09499 -3.08468 -0.99741 -3.12668 -1.02317 1.06410 -3.13277 0.00946 0.00616 -3.13480 -0.00325 3.13714 -3.13930 0.00108 -3.14052 0.00386 0.00044 -3.13836 3.13910 -0.00530 -0.00129 3.13749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001404 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.469850e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7576 1.7552 1.4201 1.4432 1.4179 1.429 1.3596 1.4486 1.3525 1.322 1.3202 1.3645 1.5474 1.5325 1.5252 1.5182 1.0987 1.0963 1.0897 1.0912 1.0867 1.4022 1.3977 1.5324 1.0942 1.094 1.0944 1.0939 1.092 1.3935 1.3905 1.0818 1.3892 1.0811 1.3894 1.082 1.078 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.6214 108.3975 121.558 109.4499 128.6448 102.5044 102.6592 106.915 106.6288 111.2833 111.8044 109.526 110.6075 101.3245 109.5038 108.6927 116.1124 109.9453 110.698 102.9456 110.6322 107.8924 111.4541 113.8995 109.7674 111.6633 109.0001 107.9816 108.378 110.2561 109.5378 123.7454 118.8482 117.4016 112.0821 108.4205 108.504 110.1595 110.3882 107.1328 111.3773 111.4789 110.7179 107.8561 107.7597 107.4743 122.2308 116.2987 121.4703 122.2051 118.1083 119.6858 119.1873 120.1357 120.6771 118.7063 120.8875 120.4062 110.3954 122.6372 126.9646 119.1457 119.8299 121.0242 114.9897 121.6856 123.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -12.2802 -132.0162 107.283 28.4392 151.6096 -87.3478 -10.8548 105.493 -131.5446 27.9973 -91.1834 148.7303 -174.149 -0.3645 92.8574 -147.4357 -28.5137 -79.6319 40.075 158.9971 0.4086 -179.0171 173.6248 -5.8008 0.2164 -179.1635 -0.2548 179.1399 0.0177 179.3862 58.6972 -61.3758 178.7406 -57.8241 -177.8972 62.2193 179.8299 59.7569 -60.1266 -170.4111 10.4051 -52.4127 128.4035 71.2562 -107.9276 -33.8086 84.7992 -150.3387 -152.3221 -33.7144 91.1477 81.0505 -160.3418 -35.4797 179.2795 57.4685 -58.5645 -66.791 171.398 55.365 59.4589 -62.3521 -178.3851 -0.1681 179.995 179.0267 -0.8103 179.9635 -0.3478 0.728 -179.5833 -58.0712 62.4516 -177.9561 62.7391 -176.738 -57.1458 -179.1465 -58.6237 60.9686 -179.4924 0.5426 0.3538 -179.6112 -0.1848 179.7428 -179.8687 0.0589 -179.9374 0.2227 0.0274 -179.8125 179.8549 -0.3063 -0.0731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442094034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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0.000000 7.626163 9.314018 4.112940 4.757858 6.086473 6.555439 6.114595 5.092224 2.785961 3.529500 6.242272 5.875546 2.183717 1.094384 6.968191 5.881153 7.884618 6.932680 5.810022 7.855333 6.530005 2.590667 3.913197 3.378309 6.680457 7.068870 2.542366 3.086666 0.000000 7.311562 10.008629 4.143684 4.307115 5.294786 5.456699 4.987486 4.907554 2.821193 2.883957 5.788817 6.033313 2.184602 1.093880 7.035419 6.408097 8.162582 7.622875 5.007824 8.408142 5.242226 3.180091 2.813355 2.734895 6.409565 6.535739 3.084711 2.521067 1.768727 0.000000 8.510885 10.576474 4.586503 5.494803 6.002545 6.427801 5.414249 5.709140 3.477311 4.157095 6.513297 6.773572 2.173652 1.091989 7.965547 6.839761 9.015170 8.026620 5.373796 9.028181 6.058963 3.775179 4.084892 4.264521 6.886269 7.426375 2.496175 2.523412 1.766115 1.762493 0.000000 4.902334 4.870098 2.300084 3.771671 4.656723 5.801216 6.182139 2.675174 3.202408 4.207921 3.637082 2.132784 4.137989 5.359794 3.369309 1.081802 3.855239 2.143300 4.966180 3.374269 6.549934 2.990084 4.947455 4.879008 3.367599 4.330030 3.836172 4.650138 5.288145 5.933130 6.119469 0.000000 2.789525 2.859978 5.843729 5.019736 6.616314 7.089167 8.770049 4.737068 6.514937 6.325215 5.256801 3.414669 7.987062 8.922656 2.150123 3.854517 1.081071 3.399305 7.741383 2.152028 8.356477 6.250056 7.101833 6.573170 5.433698 4.792365 8.202341 8.367280 8.778492 8.984456 9.942414 4.936293 0.000000 5.622331 2.871254 4.716152 5.616619 6.813324 7.888519 8.553542 4.679880 5.468798 6.307634 5.548451 3.420221 6.484312 7.527397 3.866965 2.156108 3.398300 1.081965 7.301167 2.150057 8.805062 4.953827 7.179393 6.766230 5.185376 5.905493 6.114324 7.100108 7.217161 8.103748 8.308158 2.481715 4.292482 0.000000 6.227671 8.873740 2.842166 4.236015 2.136348 3.238896 2.148559 3.453509 3.656169 4.072971 2.849180 4.682090 3.513908 4.902777 5.815064 5.040741 6.988461 6.350819 1.077972 7.204466 3.154111 4.631721 3.671464 5.134343 2.701364 3.813597 3.631408 2.765169 5.695372 5.178039 5.224029 4.515095 7.880372 6.860020 0.000000 6.522011 11.093244 5.399867 4.844080 3.131985 2.100304 2.155100 5.195099 5.474949 4.599043 4.471316 6.634385 5.535225 6.154076 7.186082 7.672053 8.568714 8.983502 3.137334 9.365794 1.079226 6.507039 3.584013 5.208241 5.179324 4.647859 6.355186 4.665740 7.089893 5.625822 6.534472 7.565907 9.121036 9.807860 4.166818 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700718 0.1531406 0.1324960 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1999.9072276162 36 36 36 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 -0.0440966235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.0152291933 36 36 36 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 -0.0443965374 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.7269779098 36 36 36 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 -0.0445202917 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2001.8774662561 36 36 36 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 -0.0445303800 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.1528904852 36 36 36 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 -0.0444699951 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.3822600314 36 36 36 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 -0.0444774669 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.2426514833 36 36 36 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 -0.0444770201 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.1758536413 36 36 36 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 -0.0444789610 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.1734478370 36 36 36 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 -0.0444810102 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= 568 RedAO= T EigKep= 2.34D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.31D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.41174511478 -1777.59597933738 -0.184234222602 -1777.87421880387 -0.278239466490 -1777.89384812974 -0.019629325875 -1777.91163682717 -0.017788697427 -1777.91236703768 -0.000730210505 -1777.91245122648 -0.000084188805 -1777.91245815649 -0.000006930004 -1777.91245877179 -0.000000615306 -1777.91245883350 -0.000000061707 -1777.91245883677 -0.000000003271 -1777.91245883790 -0.000000001127 -1777.91245883811 -0.000000000212 -1777.91245883827 -0.000000000163 -1777.91245883820 0.000000000072 -1777.91245884 15 1.772924281449e+03 -8.221761033009e+03 2.652796857465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -3.33151912e-01 1.20664681e+00 -2.12037661e-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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000178002 0.002891271 0.014808774 0.010799115 -0.009395287 -0.003450034 0.000122007 0.007490671 -0.012959854 0.000271653 -0.004807008 0.013773397 0.008939358 -0.004529331 -0.007487122 0.003099280 -0.005688498 0.018286087 -0.011376383 0.009196022 -0.004170614 0.012540791 0.000883948 -0.001970639 -0.008451514 -0.004744731 -0.001424278 -0.012127654 -0.001343806 0.001721500 0.008451097 0.001145627 -0.000050963 -0.000123274 -0.000024157 -0.000903072 -0.000814868 0.002453466 -0.002219670 -0.003911161 -0.001156659 0.000264658 0.001265224 -0.001151327 -0.004430519 -0.002700401 0.001385931 -0.004737350 0.003208249 -0.002429343 0.003434673 -0.000226069 -0.000451522 -0.005444724 0.003888731 0.000726399 -0.016734613 -0.004717225 0.004039771 0.001749257 -0.011431683 0.007828955 0.011619504 0.001447020 -0.000049003 0.000231736 0.001630167 0.001451323 -0.000217473 0.000757829 -0.000604319 0.000465972 -0.000992521 -0.000650706 -0.001369732 -0.000916975 -0.001372497 0.000694610 0.001565953 -0.000131840 -0.001083921 0.001424031 0.000638349 0.000669493 0.000460365 -0.002167493 -0.000665999 0.000028207 0.000026518 0.002126616 -0.001586906 0.001038098 -0.001214767 -0.001622453 0.001153569 0.000420398 0.000331485 -0.000185268 0.000409607 0.000563790 -0.000570543 -0.000854632 0.000316861 -0.000973635 0.000192357 -0.000290128 0.000077057 0.000521338 0.018286087 0.005250297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91669997153 -1777.91670117948 -0.000001207948 -1777.91670115696 0.000000022519 -1777.91670120200 -0.000000045043 -1777.91670120307 -0.000000001064 -1777.91670120351 -0.000000000437 -1777.91670120353 -0.000000000027 -1777.91670120346 0.000000000073 -1777.91670120361 -0.000000000147 -1777.91670120 9 1.772271749884e+03 -8.189283408977e+03 2.636965991063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT71751.900S Tue Aug 31 21:32:08 2021 -2.48278861e-01 1.27195682e+00 -2.09519908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9167012 3.649E-9 9.932E-6 4.0549324,-7.3032255,3.2482931,8.3478411,1.0943015,-1.2136325 C01 [X(C14H15Cl2N3O2)] -0.3555364 -0.6399587 -1.0897072 0.000003656 -0.000003475 0.000000820 0.000002161 0.000000568 -0.000000394 0.000007488 -0.000016799 -0.000018075 0.000002713 0.000001910 -0.000005150 -0.000017686 0.000027210 0.000007815 -0.000014597 -0.000006250 -0.000009760 0.000022542 -0.000016236 0.000010056 -0.000003883 0.000001322 0.000024712 0.000014210 -0.000010835 0.000007258 -0.000010401 0.000025587 0.000012936 0.000019046 0.000001746 -0.000013919 -0.000008899 0.000007787 -0.000004396 -0.000007225 0.000014781 -0.000003933 -0.000007162 -0.000006487 -0.000000220 -0.000000652 -0.000000250 -0.000012647 0.000005060 -0.000000882 0.000000415 0.000004120 0.000000660 0.000005952 0.000005334 -0.000006474 0.000005910 -0.000021580 -0.000006421 0.000028695 -0.000017730 0.000016093 -0.000001160 0.000018625 0.000002095 -0.000032045 -0.000003309 0.000007611 -0.000002090 0.000007862 -0.000008653 -0.000002713 0.000006604 -0.000007138 -0.000009332 -0.000006867 0.000001682 0.000002814 -0.000011450 -0.000008665 0.000003373 -0.000000188 0.000000359 0.000001054 -0.000001842 -0.000008006 0.000000316 -0.000000234 0.000004558 0.000001308 0.000001623 -0.000000617 -0.000004403 0.000006350 -0.000003065 0.000004142 -0.000000984 0.000000944 0.000003208 -0.000000412 -0.000000121 -0.000003399 0.000002548 -0.000000189 0.000003502 0.000004469 -0.000002851 -0.000000986 0.000000690 -0.000001500 0.000000333 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-315 PAULAPLA Optimization etaconazole_RS CONF41 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF41 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RS/gas/CONF41/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7576 1.7552 1.4201 1.4432 1.4179 1.429 1.3596 1.4486 1.3525 1.322 1.3202 1.3645 1.5474 1.5325 1.5252 1.5182 1.0987 1.0963 1.0897 1.0912 1.0867 1.4022 1.3977 1.5324 1.0942 1.094 1.0944 1.0939 1.092 1.3935 1.3905 1.0818 1.3892 1.0811 1.3894 1.082 1.078 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.6214 108.3975 121.558 109.4499 128.6448 102.5044 102.6592 106.915 106.6288 111.2833 111.8044 109.526 110.6075 101.3245 109.5038 108.6927 116.1124 109.9453 110.698 102.9456 110.6322 107.8924 111.4541 113.8995 109.7674 111.6633 109.0001 107.9816 108.378 110.2561 109.5378 123.7454 118.8482 117.4016 112.0821 108.4205 108.504 110.1595 110.3882 107.1328 111.3773 111.4789 110.7179 107.8561 107.7597 107.4743 122.2308 116.2987 121.4703 122.2051 118.1083 119.6858 119.1873 120.1357 120.6771 118.7063 120.8875 120.4062 110.3954 122.6372 126.9646 119.1457 119.8299 121.0242 114.9897 121.6856 123.3216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 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179.8299 59.7569 -60.1266 -170.4111 10.4051 -52.4127 128.4035 71.2562 -107.9276 -33.8086 84.7992 -150.3387 -152.3221 -33.7144 91.1477 81.0505 -160.3418 -35.4797 179.2795 57.4685 -58.5645 -66.791 171.398 55.365 59.4589 -62.3521 -178.3851 -0.1681 179.995 179.0267 -0.8103 179.9635 -0.3478 0.728 -179.5833 -58.0712 62.4516 -177.9561 62.7391 -176.738 -57.1458 -179.1465 -58.6237 60.9686 -179.4924 0.5426 0.3538 -179.6112 -0.1848 179.7428 -179.8687 0.0589 -179.9374 0.2227 0.0274 -179.8125 179.8549 -0.3063 -0.0731 179.7657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00230 0.00327 0.00389 0.00435 0.00610 0.00781 0.00844 0.00893 0.01326 0.01747 0.01784 0.02119 0.02286 0.02409 0.02510 0.02713 0.03029 0.03559 0.03680 0.03682 0.03779 0.03941 0.04258 0.04375 0.04578 0.04590 0.04736 0.05189 0.05234 0.05770 0.06051 0.06935 0.07236 0.07272 0.08298 0.09108 0.09421 0.10081 0.10461 0.10787 0.11036 0.11301 0.11577 0.11615 0.11774 0.12174 0.12243 0.13090 0.14022 0.15256 0.15945 0.16107 0.16179 0.17342 0.18396 0.19174 0.19653 0.20409 0.21445 0.21544 0.21934 0.23296 0.24112 0.24715 0.24939 0.25655 0.25841 0.26285 0.28602 0.28922 0.30129 0.30422 0.31450 0.31821 0.32783 0.32970 0.33105 0.33232 0.33310 0.33744 0.34030 0.34258 0.34305 0.35134 0.35427 0.36051 0.36276 0.36489 0.36768 0.37172 0.37237 0.37952 0.40363 0.41291 0.42693 0.45156 0.45755 0.46335 0.50268 0.50902 0.52176 0.60066 Angle between quadratic step and forces= 73.43 degrees. 1 2 0.00056951 0.00000013 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32140 3.31685 2.68361 2.72723 2.67936 2.70042 2.56918 2.73747 2.55590 2.49824 2.49473 2.57851 2.92407 2.89609 2.88230 2.86892 2.07632 2.07162 2.05915 2.06211 2.05366 2.64971 2.64134 2.89587 2.06777 2.06737 2.06809 2.06713 2.06356 2.63325 2.62767 2.04431 2.62529 2.04293 2.62557 2.04462 2.03707 2.03944 1.89580 1.89189 2.12159 1.91026 2.24528 1.78904 1.79174 1.86602 1.86102 1.94226 1.95135 1.91159 1.93047 1.76845 1.91120 1.89705 2.02654 1.91891 1.93204 1.79674 1.93090 1.88308 1.94524 1.98792 1.91580 1.94889 1.90241 1.88463 1.89155 1.92433 1.91179 2.15976 2.07429 2.04905 1.95620 1.89230 1.89375 1.92265 1.92664 1.86982 1.94390 1.94567 1.93239 1.88244 1.88076 1.87578 2.13333 2.02979 2.12006 2.13288 2.06138 2.08891 2.08021 2.09676 2.10621 2.07182 2.10988 2.10148 1.92676 2.14042 2.21595 2.07948 2.09143 2.11227 2.00695 2.12381 2.15237 -0.21433 -2.30412 1.87244 0.49636 2.64609 -1.52451 -0.18945 1.84120 -2.29589 0.48864 -1.59145 2.59583 -3.03947 -0.00636 1.62067 -2.57324 -0.49766 -1.38984 0.69944 2.77502 0.00713 -3.12444 3.03032 -0.10124 0.00378 -3.12699 -0.00445 3.12658 0.00031 3.13088 1.02446 -1.07121 3.11961 -1.00922 -3.10489 1.08593 3.13862 1.04295 -1.04941 -2.97423 0.18160 -0.91477 2.24106 1.24366 -1.88369 -0.59007 1.48002 -2.62391 -2.65852 -0.58843 1.59083 1.41460 -2.79849 -0.61924 3.12902 1.00301 -1.02214 -1.16572 2.99146 0.96630 1.03775 -1.08825 -3.11341 -0.00293 3.14150 3.12460 -0.01414 3.14096 -0.00607 0.01271 -3.13432 -1.01353 1.08999 -3.10592 1.09500 -3.08466 -0.99738 -3.12670 -1.02318 1.06410 -3.13273 0.00947 0.00617 -3.13481 -0.00322 3.13710 -3.13930 0.00103 -3.14050 0.00389 0.00048 -3.13832 3.13906 -0.00535 -0.00128 3.13750 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 -0.00001 -0.00007 -0.00001 -0.00004 0.00002 -0.00005 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00006 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00004 0.00001 0.00005 0.00001 -0.00005 -0.00003 -0.00000 0.00004 0.00008 -0.00008 -0.00001 0.00003 -0.00007 0.00010 0.00008 -0.00003 -0.00010 0.00004 -0.00007 0.00002 -0.00000 -0.00004 0.00007 -0.00014 0.00009 0.00003 -0.00002 -0.00004 0.00008 -0.00015 0.00011 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00004 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00062 0.00056 0.00064 -0.00056 -0.00058 -0.00064 -0.00043 -0.00030 -0.00037 0.00007 -0.00002 -0.00010 -0.00021 -0.00010 0.00021 0.00032 0.00041 0.00007 0.00018 0.00027 0.00009 0.00001 0.00022 0.00014 0.00008 0.00001 -0.00004 0.00005 -0.00003 0.00004 -0.00026 -0.00031 -0.00040 -0.00036 -0.00041 -0.00050 -0.00035 -0.00040 -0.00049 -0.00010 -0.00003 -0.00007 -0.00000 -0.00011 -0.00004 0.00029 0.00033 0.00039 0.00017 0.00022 0.00028 0.00031 0.00036 0.00042 -0.00043 -0.00041 -0.00047 -0.00031 -0.00029 -0.00035 -0.00040 -0.00038 -0.00044 0.00017 0.00013 0.00010 0.00006 -0.00009 -0.00011 -0.00003 -0.00004 -0.00008 -0.00008 -0.00009 -0.00010 -0.00009 -0.00011 -0.00008 -0.00008 -0.00009 -0.00006 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00004 -0.00005 -0.00006 0.00006 0.00007 0.00002 0.00003 0.00002 0.00002 0.00005 -0.00001 -0.00007 -0.00001 -0.00004 0.00002 -0.00005 -0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00006 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00004 0.00001 0.00005 0.00001 -0.00005 -0.00003 -0.00000 0.00004 0.00008 -0.00008 -0.00001 0.00003 -0.00007 0.00010 0.00008 -0.00003 -0.00010 0.00004 -0.00007 0.00002 -0.00000 -0.00004 0.00007 -0.00014 0.00009 0.00003 -0.00002 -0.00004 0.00008 -0.00015 0.00011 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00004 -0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00062 0.00056 0.00064 -0.00056 -0.00058 -0.00064 -0.00043 -0.00030 -0.00037 0.00007 -0.00002 -0.00010 -0.00021 -0.00010 0.00021 0.00032 0.00041 0.00007 0.00018 0.00027 0.00009 0.00001 0.00022 0.00014 0.00008 0.00001 -0.00004 0.00005 -0.00003 0.00004 -0.00026 -0.00031 -0.00040 -0.00036 -0.00041 -0.00050 -0.00035 -0.00040 -0.00049 -0.00010 -0.00003 -0.00007 -0.00000 -0.00011 -0.00004 0.00029 0.00033 0.00039 0.00017 0.00022 0.00028 0.00031 0.00036 0.00042 -0.00043 -0.00041 -0.00047 -0.00031 -0.00029 -0.00035 -0.00040 -0.00038 -0.00044 0.00017 0.00013 0.00010 0.00006 -0.00009 -0.00011 -0.00003 -0.00004 -0.00008 -0.00008 -0.00009 -0.00010 -0.00009 -0.00011 -0.00008 -0.00008 -0.00009 -0.00006 -0.00004 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00004 -0.00005 -0.00006 0.00006 0.00007 0.00002 0.00003 3.32142 3.31688 2.68367 2.72722 2.67929 2.70041 2.56915 2.73750 2.55585 2.49823 2.49469 2.57844 2.92407 2.89606 2.88233 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-1.00958 -3.10530 1.08543 3.13827 1.04256 -1.04990 -2.97433 0.18158 -0.91485 2.24106 1.24355 -1.88373 -0.58979 1.48035 -2.62352 -2.65835 -0.58821 1.59110 1.41491 -2.79813 -0.61882 3.12858 1.00260 -1.02261 -1.16603 2.99117 0.96596 1.03735 -1.08863 -3.11385 -0.00277 -3.14155 3.12470 -0.01408 3.14086 -0.00618 0.01268 -3.13436 -1.01362 1.08991 -3.10601 1.09490 -3.08475 -0.99749 -3.12678 -1.02325 1.06401 -3.13280 0.00943 0.00614 -3.13482 -0.00326 3.13711 -3.13932 0.00105 -3.14053 0.00385 0.00043 -3.13838 3.13912 -0.00528 -0.00125 3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002098 0.000569 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.012519e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.1734478370 36 36 36 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 -0.0444810102 0.000000 5.382703 0.000000 4.595930 6.698129 0.000000 3.039947 6.722730 2.280063 0.000000 4.485255 8.225669 2.820123 2.909211 0.000000 4.593433 9.037636 3.858061 3.195281 1.359554 0.000000 6.555467 10.268985 4.078103 4.481513 2.194685 2.265757 0.000000 3.197959 6.089664 1.420106 1.417856 2.479451 3.322124 4.323529 0.000000 5.157829 7.408933 1.443187 2.311924 3.599661 4.293049 4.388908 2.325584 0.000000 4.448746 7.771094 2.296444 1.429003 3.239899 3.465007 4.120493 2.308958 1.525247 0.000000 3.430459 6.802636 2.380897 2.456509 1.448607 2.451189 3.602400 1.547354 3.490399 3.303720 0.000000 2.772008 4.558187 2.438310 2.410715 3.821649 4.656284 5.794098 1.532546 3.318154 3.491763 2.532250 0.000000 6.593406 8.702059 2.418811 3.671314 4.147410 4.831024 4.180528 3.608927 1.518169 2.582547 4.433424 4.696342 0.000000 7.498169 9.655602 3.790326 4.497711 5.374304 5.794214 5.140476 4.807778 2.530293 3.163499 5.747545 5.832792 1.532429 0.000000 1.757611 4.013392 3.760900 3.000430 4.578947 5.152803 6.687440 2.588860 4.494494 4.317037 3.244834 1.402168 5.948070 6.970691 0.000000 4.041912 4.013346 2.733971 3.536110 4.734584 5.761798 6.527447 2.523778 3.629630 4.298076 3.501319 1.397739 4.818754 5.979448 2.392427 0.000000 2.683489 2.717703 4.866711 4.319916 5.900711 6.520239 8.020915 3.866739 5.590538 5.567331 4.510741 2.438820 7.031040 8.020989 1.393456 2.773454 0.000000 4.540644 2.727133 4.117515 4.713419 6.023313 7.016142 7.885512 3.824827 4.915716 5.553503 4.701233 2.441069 6.095079 7.167082 2.785002 1.390503 2.418691 0.000000 5.769239 9.068191 3.021932 3.796980 1.352525 2.214115 1.320155 3.292755 3.680077 3.672868 2.524854 4.678664 3.711269 4.963630 5.656702 5.318236 6.934554 6.657593 0.000000 3.987025 1.755203 4.994016 5.012899 6.504265 7.325850 8.534442 4.334521 5.750294 6.076548 5.099108 2.803015 7.079203 8.092951 2.399962 2.391613 1.389246 1.389390 7.352108 0.000000 5.885949 10.186979 4.422755 4.110189 2.091509 1.322014 1.364487 4.260039 4.661588 3.946849 3.483973 5.710456 4.789983 5.619789 6.360352 6.687278 7.735302 8.008280 2.096227 8.453182 0.000000 5.288368 6.886029 2.075192 2.736423 4.558773 5.252196 5.486045 2.796732 1.098740 2.162626 4.199849 3.310403 2.165917 2.784393 4.419506 3.375673 5.321287 4.484533 4.732505 5.333996 5.715421 0.000000 4.955291 8.677381 2.768404 2.085144 2.809990 2.789947 3.235887 2.835452 2.179744 1.096253 3.349984 4.237164 2.704882 3.261445 5.047590 5.104745 6.374353 6.420488 3.080060 6.950455 3.007084 3.063850 0.000000 4.769919 8.054355 3.241593 2.046019 4.254432 4.280724 5.015515 3.187465 2.204629 1.089657 4.283794 4.110939 3.138140 3.224431 4.748268 4.892566 5.901609 6.020858 4.708900 6.442552 4.722682 2.422006 1.788048 0.000000 4.079227 6.617013 2.617954 3.372972 2.078104 3.278524 3.980431 2.156336 3.966264 4.134326 1.091221 2.746365 4.763268 6.204044 3.561446 3.345326 4.626427 4.460937 2.743550 4.988844 4.142941 4.614336 4.216449 5.150687 0.000000 2.726057 6.696345 3.330739 2.743180 2.061911 2.556225 4.229208 2.177088 4.322950 3.856361 1.086748 2.776092 5.386386 6.608795 2.989846 3.943461 4.232457 4.960295 3.336677 5.062626 3.795534 4.944357 3.908349 4.701046 1.779036 0.000000 7.110297 8.571420 2.629080 4.374893 4.672161 5.558089 4.746545 4.005794 2.133541 3.491789 4.808976 4.883128 1.094218 2.168278 6.228341 4.700392 7.184816 5.894778 4.118258 7.028523 5.534808 2.493314 3.710068 4.077106 4.903823 5.831950 0.000000 6.717789 9.272201 2.638977 3.826791 3.560034 4.185158 3.182112 3.721607 2.134458 2.787780 4.169682 5.022680 1.094005 2.171011 6.250397 5.301761 7.435507 6.648858 2.882614 7.591855 3.930859 3.056749 2.485965 3.512944 4.501765 5.134900 1.760525 0.000000 7.626163 9.314018 4.112940 4.757858 6.086473 6.555439 6.114595 5.092224 2.785961 3.529500 6.242272 5.875546 2.183717 1.094384 6.968191 5.881153 7.884618 6.932680 5.810022 7.855333 6.530005 2.590667 3.913197 3.378309 6.680457 7.068870 2.542366 3.086666 0.000000 7.311562 10.008629 4.143684 4.307115 5.294786 5.456699 4.987486 4.907554 2.821193 2.883957 5.788817 6.033313 2.184602 1.093880 7.035419 6.408097 8.162582 7.622875 5.007824 8.408142 5.242226 3.180091 2.813355 2.734895 6.409565 6.535739 3.084711 2.521067 1.768727 0.000000 8.510885 10.576474 4.586503 5.494803 6.002545 6.427801 5.414249 5.709140 3.477311 4.157095 6.513297 6.773572 2.173652 1.091989 7.965547 6.839761 9.015170 8.026620 5.373796 9.028181 6.058963 3.775179 4.084892 4.264521 6.886269 7.426375 2.496175 2.523412 1.766115 1.762493 0.000000 4.902334 4.870098 2.300084 3.771671 4.656723 5.801216 6.182139 2.675174 3.202408 4.207921 3.637082 2.132784 4.137989 5.359794 3.369309 1.081802 3.855239 2.143300 4.966180 3.374269 6.549934 2.990084 4.947455 4.879008 3.367599 4.330030 3.836172 4.650138 5.288145 5.933130 6.119469 0.000000 2.789525 2.859978 5.843729 5.019736 6.616314 7.089167 8.770049 4.737068 6.514937 6.325215 5.256801 3.414669 7.987062 8.922656 2.150123 3.854517 1.081071 3.399305 7.741383 2.152028 8.356477 6.250056 7.101833 6.573170 5.433698 4.792365 8.202341 8.367280 8.778492 8.984456 9.942414 4.936293 0.000000 5.622331 2.871254 4.716152 5.616619 6.813324 7.888519 8.553542 4.679880 5.468798 6.307634 5.548451 3.420221 6.484312 7.527397 3.866965 2.156108 3.398300 1.081965 7.301167 2.150057 8.805062 4.953827 7.179393 6.766230 5.185376 5.905493 6.114324 7.100108 7.217161 8.103748 8.308158 2.481715 4.292482 0.000000 6.227671 8.873740 2.842166 4.236015 2.136348 3.238896 2.148559 3.453509 3.656169 4.072971 2.849180 4.682090 3.513908 4.902777 5.815064 5.040741 6.988461 6.350819 1.077972 7.204466 3.154111 4.631721 3.671464 5.134343 2.701364 3.813597 3.631408 2.765169 5.695372 5.178039 5.224029 4.515095 7.880372 6.860020 0.000000 6.522011 11.093244 5.399867 4.844080 3.131985 2.100304 2.155100 5.195099 5.474949 4.599043 4.471316 6.634385 5.535225 6.154076 7.186082 7.672053 8.568714 8.983502 3.137334 9.365794 1.079226 6.507039 3.584013 5.208241 5.179324 4.647859 6.355186 4.665740 7.089893 5.625822 6.534472 7.565907 9.121036 9.807860 4.166818 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700718 0.1531406 0.1324960 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= 568 RedAO= T EigKep= 2.34D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.31D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91670120367 -1777.91670120 1 1.772271750685e+03 -8.189283407419e+03 2.636965988704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.06% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.49D+02 6.90D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.90D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.24D-01 4.35D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.00D-03 3.58D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.65D-06 2.60D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.68D-08 1.22D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.48D-11 4.28D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.23D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.751 -5.559 196.036 7.798 -22.787 161.492 373.894 -8.447 303.143 8.946 -60.015 268.371 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78727.300S Tue Aug 31 22:27:01 2021 -2.48279478e-01 1.27195745e+00 -2.09519592e-01 2.79750677e+02 -5.55914040e+00 1.96036238e+02 7.79754919e+00 -2.27871202e+01 1.61491976e+02 -3.2103 0.0011 0.0011 0.0017 1.5648 4.0111 27.4565 40.9812 42.3249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4534 40.9804 42.3236 61.5727 80.2064 92.4662 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-0.000001842 -0.000008006 0.000000316 -0.000000234 0.000004559 0.000001308 0.000001624 -0.000000618 -0.000004407 0.000006350 -0.000003065 0.000004142 -0.000000995 0.000000952 0.000003201 -0.000000411 -0.000000120 -0.000003391 0.000002543 -0.000000182 0.000003518 0.000004469 -0.000002851 -0.000000988 0.000000691 -0.000001500 0.000000332 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF41/opt #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 etaconazole_RS CONF41 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2002.1734478370 36 36 36 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 -0.0444810102 0.000000 5.382703 0.000000 4.595930 6.698129 0.000000 3.039947 6.722730 2.280063 0.000000 4.485255 8.225669 2.820123 2.909211 0.000000 4.593433 9.037636 3.858061 3.195281 1.359554 0.000000 6.555467 10.268985 4.078103 4.481513 2.194685 2.265757 0.000000 3.197959 6.089664 1.420106 1.417856 2.479451 3.322124 4.323529 0.000000 5.157829 7.408933 1.443187 2.311924 3.599661 4.293049 4.388908 2.325584 0.000000 4.448746 7.771094 2.296444 1.429003 3.239899 3.465007 4.120493 2.308958 1.525247 0.000000 3.430459 6.802636 2.380897 2.456509 1.448607 2.451189 3.602400 1.547354 3.490399 3.303720 0.000000 2.772008 4.558187 2.438310 2.410715 3.821649 4.656284 5.794098 1.532546 3.318154 3.491763 2.532250 0.000000 6.593406 8.702059 2.418811 3.671314 4.147410 4.831024 4.180528 3.608927 1.518169 2.582547 4.433424 4.696342 0.000000 7.498169 9.655602 3.790326 4.497711 5.374304 5.794214 5.140476 4.807778 2.530293 3.163499 5.747545 5.832792 1.532429 0.000000 1.757611 4.013392 3.760900 3.000430 4.578947 5.152803 6.687440 2.588860 4.494494 4.317037 3.244834 1.402168 5.948070 6.970691 0.000000 4.041912 4.013346 2.733971 3.536110 4.734584 5.761798 6.527447 2.523778 3.629630 4.298076 3.501319 1.397739 4.818754 5.979448 2.392427 0.000000 2.683489 2.717703 4.866711 4.319916 5.900711 6.520239 8.020915 3.866739 5.590538 5.567331 4.510741 2.438820 7.031040 8.020989 1.393456 2.773454 0.000000 4.540644 2.727133 4.117515 4.713419 6.023313 7.016142 7.885512 3.824827 4.915716 5.553503 4.701233 2.441069 6.095079 7.167082 2.785002 1.390503 2.418691 0.000000 5.769239 9.068191 3.021932 3.796980 1.352525 2.214115 1.320155 3.292755 3.680077 3.672868 2.524854 4.678664 3.711269 4.963630 5.656702 5.318236 6.934554 6.657593 0.000000 3.987025 1.755203 4.994016 5.012899 6.504265 7.325850 8.534442 4.334521 5.750294 6.076548 5.099108 2.803015 7.079203 8.092951 2.399962 2.391613 1.389246 1.389390 7.352108 0.000000 5.885949 10.186979 4.422755 4.110189 2.091509 1.322014 1.364487 4.260039 4.661588 3.946849 3.483973 5.710456 4.789983 5.619789 6.360352 6.687278 7.735302 8.008280 2.096227 8.453182 0.000000 5.288368 6.886029 2.075192 2.736423 4.558773 5.252196 5.486045 2.796732 1.098740 2.162626 4.199849 3.310403 2.165917 2.784393 4.419506 3.375673 5.321287 4.484533 4.732505 5.333996 5.715421 0.000000 4.955291 8.677381 2.768404 2.085144 2.809990 2.789947 3.235887 2.835452 2.179744 1.096253 3.349984 4.237164 2.704882 3.261445 5.047590 5.104745 6.374353 6.420488 3.080060 6.950455 3.007084 3.063850 0.000000 4.769919 8.054355 3.241593 2.046019 4.254432 4.280724 5.015515 3.187465 2.204629 1.089657 4.283794 4.110939 3.138140 3.224431 4.748268 4.892566 5.901609 6.020858 4.708900 6.442552 4.722682 2.422006 1.788048 0.000000 4.079227 6.617013 2.617954 3.372972 2.078104 3.278524 3.980431 2.156336 3.966264 4.134326 1.091221 2.746365 4.763268 6.204044 3.561446 3.345326 4.626427 4.460937 2.743550 4.988844 4.142941 4.614336 4.216449 5.150687 0.000000 2.726057 6.696345 3.330739 2.743180 2.061911 2.556225 4.229208 2.177088 4.322950 3.856361 1.086748 2.776092 5.386386 6.608795 2.989846 3.943461 4.232457 4.960295 3.336677 5.062626 3.795534 4.944357 3.908349 4.701046 1.779036 0.000000 7.110297 8.571420 2.629080 4.374893 4.672161 5.558089 4.746545 4.005794 2.133541 3.491789 4.808976 4.883128 1.094218 2.168278 6.228341 4.700392 7.184816 5.894778 4.118258 7.028523 5.534808 2.493314 3.710068 4.077106 4.903823 5.831950 0.000000 6.717789 9.272201 2.638977 3.826791 3.560034 4.185158 3.182112 3.721607 2.134458 2.787780 4.169682 5.022680 1.094005 2.171011 6.250397 5.301761 7.435507 6.648858 2.882614 7.591855 3.930859 3.056749 2.485965 3.512944 4.501765 5.134900 1.760525 0.000000 7.626163 9.314018 4.112940 4.757858 6.086473 6.555439 6.114595 5.092224 2.785961 3.529500 6.242272 5.875546 2.183717 1.094384 6.968191 5.881153 7.884618 6.932680 5.810022 7.855333 6.530005 2.590667 3.913197 3.378309 6.680457 7.068870 2.542366 3.086666 0.000000 7.311562 10.008629 4.143684 4.307115 5.294786 5.456699 4.987486 4.907554 2.821193 2.883957 5.788817 6.033313 2.184602 1.093880 7.035419 6.408097 8.162582 7.622875 5.007824 8.408142 5.242226 3.180091 2.813355 2.734895 6.409565 6.535739 3.084711 2.521067 1.768727 0.000000 8.510885 10.576474 4.586503 5.494803 6.002545 6.427801 5.414249 5.709140 3.477311 4.157095 6.513297 6.773572 2.173652 1.091989 7.965547 6.839761 9.015170 8.026620 5.373796 9.028181 6.058963 3.775179 4.084892 4.264521 6.886269 7.426375 2.496175 2.523412 1.766115 1.762493 0.000000 4.902334 4.870098 2.300084 3.771671 4.656723 5.801216 6.182139 2.675174 3.202408 4.207921 3.637082 2.132784 4.137989 5.359794 3.369309 1.081802 3.855239 2.143300 4.966180 3.374269 6.549934 2.990084 4.947455 4.879008 3.367599 4.330030 3.836172 4.650138 5.288145 5.933130 6.119469 0.000000 2.789525 2.859978 5.843729 5.019736 6.616314 7.089167 8.770049 4.737068 6.514937 6.325215 5.256801 3.414669 7.987062 8.922656 2.150123 3.854517 1.081071 3.399305 7.741383 2.152028 8.356477 6.250056 7.101833 6.573170 5.433698 4.792365 8.202341 8.367280 8.778492 8.984456 9.942414 4.936293 0.000000 5.622331 2.871254 4.716152 5.616619 6.813324 7.888519 8.553542 4.679880 5.468798 6.307634 5.548451 3.420221 6.484312 7.527397 3.866965 2.156108 3.398300 1.081965 7.301167 2.150057 8.805062 4.953827 7.179393 6.766230 5.185376 5.905493 6.114324 7.100108 7.217161 8.103748 8.308158 2.481715 4.292482 0.000000 6.227671 8.873740 2.842166 4.236015 2.136348 3.238896 2.148559 3.453509 3.656169 4.072971 2.849180 4.682090 3.513908 4.902777 5.815064 5.040741 6.988461 6.350819 1.077972 7.204466 3.154111 4.631721 3.671464 5.134343 2.701364 3.813597 3.631408 2.765169 5.695372 5.178039 5.224029 4.515095 7.880372 6.860020 0.000000 6.522011 11.093244 5.399867 4.844080 3.131985 2.100304 2.155100 5.195099 5.474949 4.599043 4.471316 6.634385 5.535225 6.154076 7.186082 7.672053 8.568714 8.983502 3.137334 9.365794 1.079226 6.507039 3.584013 5.208241 5.179324 4.647859 6.355186 4.665740 7.089893 5.625822 6.534472 7.565907 9.121036 9.807860 4.166818 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700718 0.1531406 0.1324960 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= 568 RedAO= T EigKep= 2.34D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.31D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91670120349 -1777.91670120 1 1.772271749871e+03 -8.189283410043e+03 2.636965992142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT753.500S Tue Aug 31 22:27:36 2021 GINC-CIBELES2-315 PAULAPLA 31-Aug-2021 0 Wavefunction etaconazole_RS CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9167012 RMSD=6.702e-09 Dipole=-0.3555369,-0.6399582,-1.0897065 Quadrupole=4.054931,-7.3032256,3.2482945,8.3478464,1.0943046,-1.2136356 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5930520633 -0.6369587119 2.3866511314 0 4.1667698789 -3.5233521986 -1.3574372357 0 -1.1708057674 0.5150794128 -1.0999621769 0 -1.1080140146 -0.1438123879 1.0819188158 0 -0.8136631008 2.7147129242 0.6283768507 0 -1.2437929864 2.942561884 1.8978099558 0 -2.5430053432 4.0476488527 0.4063393281 0 -0.3139395447 0.3629989064 0.0222468974 0 -2.4147902555 -0.1629892718 -0.825163309 0 -2.4813022645 -0.062236536 0.6952986144 0 0.2462740477 1.7687264149 0.3453483281 0 0.8262376406 -0.6163274845 -0.2771051631 0 -3.5395795909 0.5120165473 -1.5893963356 0 -4.8893358038 -0.1740849199 -1.353259329 0 1.7073751182 -1.1071216059 0.6969543487 0 1.0220019086 -1.0411559981 -1.5942501884 0 2.7288798595 -1.9972745386 0.371570867 0 2.0348431313 -1.92720613 -1.9443453104 0 -1.606992888 3.3796782229 -0.2421247832 0 2.8807512533 -2.4007938479 -0.9490772561 0 -2.2764470852 3.7463927881 1.7101860671 0 -2.3166838708 -1.2148469623 -1.127156541 0 -2.9166795061 0.8916167474 1.015270112 0 -3.012190476 -0.8871972879 1.1695862476 0 0.8143421258 2.1194423178 -0.5178206336 0 0.896833498 1.723804011 1.2147023624 0 -3.2907328985 0.4980427198 -2.6548509159 0 -3.5866283997 1.5612327511 -1.2831648269 0 -4.8559498297 -1.2295873383 -1.6404478364 0 -5.1867220576 -0.1217884618 -0.3018795751 0 -5.6747951045 0.3061988682 -1.940474774 0 0.3529369217 -0.6641407612 -2.3561597839 0 3.3921801917 -2.366988238 1.1410240235 0 2.1645398489 -2.2452053666 -2.9703585858 0 -1.4648303429 3.3342035858 -1.3097137598 0 -2.8496215661 4.1355102004 2.5377054012 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF41/opt #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 etaconazole_RS CONF41 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2002.1734478370 36 36 36 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 -0.0444810102 0.000000 5.382703 0.000000 4.595930 6.698129 0.000000 3.039947 6.722730 2.280063 0.000000 4.485255 8.225669 2.820123 2.909211 0.000000 4.593433 9.037636 3.858061 3.195281 1.359554 0.000000 6.555467 10.268985 4.078103 4.481513 2.194685 2.265757 0.000000 3.197959 6.089664 1.420106 1.417856 2.479451 3.322124 4.323529 0.000000 5.157829 7.408933 1.443187 2.311924 3.599661 4.293049 4.388908 2.325584 0.000000 4.448746 7.771094 2.296444 1.429003 3.239899 3.465007 4.120493 2.308958 1.525247 0.000000 3.430459 6.802636 2.380897 2.456509 1.448607 2.451189 3.602400 1.547354 3.490399 3.303720 0.000000 2.772008 4.558187 2.438310 2.410715 3.821649 4.656284 5.794098 1.532546 3.318154 3.491763 2.532250 0.000000 6.593406 8.702059 2.418811 3.671314 4.147410 4.831024 4.180528 3.608927 1.518169 2.582547 4.433424 4.696342 0.000000 7.498169 9.655602 3.790326 4.497711 5.374304 5.794214 5.140476 4.807778 2.530293 3.163499 5.747545 5.832792 1.532429 0.000000 1.757611 4.013392 3.760900 3.000430 4.578947 5.152803 6.687440 2.588860 4.494494 4.317037 3.244834 1.402168 5.948070 6.970691 0.000000 4.041912 4.013346 2.733971 3.536110 4.734584 5.761798 6.527447 2.523778 3.629630 4.298076 3.501319 1.397739 4.818754 5.979448 2.392427 0.000000 2.683489 2.717703 4.866711 4.319916 5.900711 6.520239 8.020915 3.866739 5.590538 5.567331 4.510741 2.438820 7.031040 8.020989 1.393456 2.773454 0.000000 4.540644 2.727133 4.117515 4.713419 6.023313 7.016142 7.885512 3.824827 4.915716 5.553503 4.701233 2.441069 6.095079 7.167082 2.785002 1.390503 2.418691 0.000000 5.769239 9.068191 3.021932 3.796980 1.352525 2.214115 1.320155 3.292755 3.680077 3.672868 2.524854 4.678664 3.711269 4.963630 5.656702 5.318236 6.934554 6.657593 0.000000 3.987025 1.755203 4.994016 5.012899 6.504265 7.325850 8.534442 4.334521 5.750294 6.076548 5.099108 2.803015 7.079203 8.092951 2.399962 2.391613 1.389246 1.389390 7.352108 0.000000 5.885949 10.186979 4.422755 4.110189 2.091509 1.322014 1.364487 4.260039 4.661588 3.946849 3.483973 5.710456 4.789983 5.619789 6.360352 6.687278 7.735302 8.008280 2.096227 8.453182 0.000000 5.288368 6.886029 2.075192 2.736423 4.558773 5.252196 5.486045 2.796732 1.098740 2.162626 4.199849 3.310403 2.165917 2.784393 4.419506 3.375673 5.321287 4.484533 4.732505 5.333996 5.715421 0.000000 4.955291 8.677381 2.768404 2.085144 2.809990 2.789947 3.235887 2.835452 2.179744 1.096253 3.349984 4.237164 2.704882 3.261445 5.047590 5.104745 6.374353 6.420488 3.080060 6.950455 3.007084 3.063850 0.000000 4.769919 8.054355 3.241593 2.046019 4.254432 4.280724 5.015515 3.187465 2.204629 1.089657 4.283794 4.110939 3.138140 3.224431 4.748268 4.892566 5.901609 6.020858 4.708900 6.442552 4.722682 2.422006 1.788048 0.000000 4.079227 6.617013 2.617954 3.372972 2.078104 3.278524 3.980431 2.156336 3.966264 4.134326 1.091221 2.746365 4.763268 6.204044 3.561446 3.345326 4.626427 4.460937 2.743550 4.988844 4.142941 4.614336 4.216449 5.150687 0.000000 2.726057 6.696345 3.330739 2.743180 2.061911 2.556225 4.229208 2.177088 4.322950 3.856361 1.086748 2.776092 5.386386 6.608795 2.989846 3.943461 4.232457 4.960295 3.336677 5.062626 3.795534 4.944357 3.908349 4.701046 1.779036 0.000000 7.110297 8.571420 2.629080 4.374893 4.672161 5.558089 4.746545 4.005794 2.133541 3.491789 4.808976 4.883128 1.094218 2.168278 6.228341 4.700392 7.184816 5.894778 4.118258 7.028523 5.534808 2.493314 3.710068 4.077106 4.903823 5.831950 0.000000 6.717789 9.272201 2.638977 3.826791 3.560034 4.185158 3.182112 3.721607 2.134458 2.787780 4.169682 5.022680 1.094005 2.171011 6.250397 5.301761 7.435507 6.648858 2.882614 7.591855 3.930859 3.056749 2.485965 3.512944 4.501765 5.134900 1.760525 0.000000 7.626163 9.314018 4.112940 4.757858 6.086473 6.555439 6.114595 5.092224 2.785961 3.529500 6.242272 5.875546 2.183717 1.094384 6.968191 5.881153 7.884618 6.932680 5.810022 7.855333 6.530005 2.590667 3.913197 3.378309 6.680457 7.068870 2.542366 3.086666 0.000000 7.311562 10.008629 4.143684 4.307115 5.294786 5.456699 4.987486 4.907554 2.821193 2.883957 5.788817 6.033313 2.184602 1.093880 7.035419 6.408097 8.162582 7.622875 5.007824 8.408142 5.242226 3.180091 2.813355 2.734895 6.409565 6.535739 3.084711 2.521067 1.768727 0.000000 8.510885 10.576474 4.586503 5.494803 6.002545 6.427801 5.414249 5.709140 3.477311 4.157095 6.513297 6.773572 2.173652 1.091989 7.965547 6.839761 9.015170 8.026620 5.373796 9.028181 6.058963 3.775179 4.084892 4.264521 6.886269 7.426375 2.496175 2.523412 1.766115 1.762493 0.000000 4.902334 4.870098 2.300084 3.771671 4.656723 5.801216 6.182139 2.675174 3.202408 4.207921 3.637082 2.132784 4.137989 5.359794 3.369309 1.081802 3.855239 2.143300 4.966180 3.374269 6.549934 2.990084 4.947455 4.879008 3.367599 4.330030 3.836172 4.650138 5.288145 5.933130 6.119469 0.000000 2.789525 2.859978 5.843729 5.019736 6.616314 7.089167 8.770049 4.737068 6.514937 6.325215 5.256801 3.414669 7.987062 8.922656 2.150123 3.854517 1.081071 3.399305 7.741383 2.152028 8.356477 6.250056 7.101833 6.573170 5.433698 4.792365 8.202341 8.367280 8.778492 8.984456 9.942414 4.936293 0.000000 5.622331 2.871254 4.716152 5.616619 6.813324 7.888519 8.553542 4.679880 5.468798 6.307634 5.548451 3.420221 6.484312 7.527397 3.866965 2.156108 3.398300 1.081965 7.301167 2.150057 8.805062 4.953827 7.179393 6.766230 5.185376 5.905493 6.114324 7.100108 7.217161 8.103748 8.308158 2.481715 4.292482 0.000000 6.227671 8.873740 2.842166 4.236015 2.136348 3.238896 2.148559 3.453509 3.656169 4.072971 2.849180 4.682090 3.513908 4.902777 5.815064 5.040741 6.988461 6.350819 1.077972 7.204466 3.154111 4.631721 3.671464 5.134343 2.701364 3.813597 3.631408 2.765169 5.695372 5.178039 5.224029 4.515095 7.880372 6.860020 0.000000 6.522011 11.093244 5.399867 4.844080 3.131985 2.100304 2.155100 5.195099 5.474949 4.599043 4.471316 6.634385 5.535225 6.154076 7.186082 7.672053 8.568714 8.983502 3.137334 9.365794 1.079226 6.507039 3.584013 5.208241 5.179324 4.647859 6.355186 4.665740 7.089893 5.625822 6.534472 7.565907 9.121036 9.807860 4.166818 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700718 0.1531406 0.1324960 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= 568 RedAO= T EigKep= 2.34D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.31D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91670120348 -1777.91670120 1 1.772271749871e+03 -8.189283410043e+03 2.636965992142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 4.9638 249.78 0.0052 0.000 83 86 -0.38001 83 87 0.16423 85 86 0.23162 85 87 0.51160 -1777.73428429 2 Singlet-A 5.4278 228.42 0.0595 0.000 81 86 0.13244 82 86 0.19976 83 87 -0.11169 84 86 0.53444 85 86 -0.35155 85 87 0.11783 3 Singlet-A 5.4911 225.79 0.0761 0.000 82 86 0.10037 83 86 0.17572 83 87 0.26596 84 86 0.34585 85 86 0.45886 85 87 -0.20670 4 Singlet-A 5.5275 224.30 0.0023 0.000 81 87 0.15015 82 87 0.20598 84 87 0.64390 5 Singlet-A 5.7895 214.15 0.0008 0.000 79 86 0.11757 81 86 0.26082 82 86 0.56727 84 86 -0.27468 6 Singlet-A 5.8449 212.12 0.0006 0.000 82 87 -0.12331 85 88 -0.38779 85 89 0.53275 85 90 -0.13063 7 Singlet-A 5.8585 211.63 0.0058 0.000 79 87 0.10832 81 87 0.26930 82 87 0.54386 83 87 0.13283 84 87 -0.25650 85 89 0.11501 8 Singlet-A 5.9264 209.21 0.0017 0.000 81 86 0.49198 81 88 0.28542 81 89 0.11080 81 90 -0.10504 82 86 -0.22002 82 88 -0.24333 9 Singlet-A 6.0560 204.73 0.3826 0.000 80 86 0.31745 82 87 -0.12585 83 87 0.48683 85 86 -0.23688 85 87 -0.11690 85 88 -0.12528 85 89 -0.11905 10 Singlet-A 6.0860 203.72 0.2820 0.000 80 87 -0.24264 83 86 0.47763 83 87 0.17395 85 87 0.34026 PT37160.300S Tue Aug 31 22:53:29 2021 GINC-CIBELES2-315 PAULAPLA 31-Aug-2021 0 Electronic spectrum etaconazole_RS CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9167012 RMSD=6.844e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5930520633 -0.6369587119 2.3866511314 0 4.1667698789 -3.5233521986 -1.3574372357 0 -1.1708057674 0.5150794128 -1.0999621769 0 -1.1080140146 -0.1438123879 1.0819188158 0 -0.8136631008 2.7147129242 0.6283768507 0 -1.2437929864 2.942561884 1.8978099558 0 -2.5430053432 4.0476488527 0.4063393281 0 -0.3139395447 0.3629989064 0.0222468974 0 -2.4147902555 -0.1629892718 -0.825163309 0 -2.4813022645 -0.062236536 0.6952986144 0 0.2462740477 1.7687264149 0.3453483281 0 0.8262376406 -0.6163274845 -0.2771051631 0 -3.5395795909 0.5120165473 -1.5893963356 0 -4.8893358038 -0.1740849199 -1.353259329 0 1.7073751182 -1.1071216059 0.6969543487 0 1.0220019086 -1.0411559981 -1.5942501884 0 2.7288798595 -1.9972745386 0.371570867 0 2.0348431313 -1.92720613 -1.9443453104 0 -1.606992888 3.3796782229 -0.2421247832 0 2.8807512533 -2.4007938479 -0.9490772561 0 -2.2764470852 3.7463927881 1.7101860671 0 -2.3166838708 -1.2148469623 -1.127156541 0 -2.9166795061 0.8916167474 1.015270112 0 -3.012190476 -0.8871972879 1.1695862476 0 0.8143421258 2.1194423178 -0.5178206336 0 0.896833498 1.723804011 1.2147023624 0 -3.2907328985 0.4980427198 -2.6548509159 0 -3.5866283997 1.5612327511 -1.2831648269 0 -4.8559498297 -1.2295873383 -1.6404478364 0 -5.1867220576 -0.1217884618 -0.3018795751 0 -5.6747951045 0.3061988682 -1.940474774 0 0.3529369217 -0.6641407612 -2.3561597839 0 3.3921801917 -2.366988238 1.1410240235 0 2.1645398489 -2.2452053666 -2.9703585858 0 -1.4648303429 3.3342035858 -1.3097137598 0 -2.8496215661 4.1355102004 2.5377054012 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF41/opt #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 etaconazole_RS CONF41 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 2002.1734478370 36 36 36 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 -0.0444810102 0.000000 5.382703 0.000000 4.595930 6.698129 0.000000 3.039947 6.722730 2.280063 0.000000 4.485255 8.225669 2.820123 2.909211 0.000000 4.593433 9.037636 3.858061 3.195281 1.359554 0.000000 6.555467 10.268985 4.078103 4.481513 2.194685 2.265757 0.000000 3.197959 6.089664 1.420106 1.417856 2.479451 3.322124 4.323529 0.000000 5.157829 7.408933 1.443187 2.311924 3.599661 4.293049 4.388908 2.325584 0.000000 4.448746 7.771094 2.296444 1.429003 3.239899 3.465007 4.120493 2.308958 1.525247 0.000000 3.430459 6.802636 2.380897 2.456509 1.448607 2.451189 3.602400 1.547354 3.490399 3.303720 0.000000 2.772008 4.558187 2.438310 2.410715 3.821649 4.656284 5.794098 1.532546 3.318154 3.491763 2.532250 0.000000 6.593406 8.702059 2.418811 3.671314 4.147410 4.831024 4.180528 3.608927 1.518169 2.582547 4.433424 4.696342 0.000000 7.498169 9.655602 3.790326 4.497711 5.374304 5.794214 5.140476 4.807778 2.530293 3.163499 5.747545 5.832792 1.532429 0.000000 1.757611 4.013392 3.760900 3.000430 4.578947 5.152803 6.687440 2.588860 4.494494 4.317037 3.244834 1.402168 5.948070 6.970691 0.000000 4.041912 4.013346 2.733971 3.536110 4.734584 5.761798 6.527447 2.523778 3.629630 4.298076 3.501319 1.397739 4.818754 5.979448 2.392427 0.000000 2.683489 2.717703 4.866711 4.319916 5.900711 6.520239 8.020915 3.866739 5.590538 5.567331 4.510741 2.438820 7.031040 8.020989 1.393456 2.773454 0.000000 4.540644 2.727133 4.117515 4.713419 6.023313 7.016142 7.885512 3.824827 4.915716 5.553503 4.701233 2.441069 6.095079 7.167082 2.785002 1.390503 2.418691 0.000000 5.769239 9.068191 3.021932 3.796980 1.352525 2.214115 1.320155 3.292755 3.680077 3.672868 2.524854 4.678664 3.711269 4.963630 5.656702 5.318236 6.934554 6.657593 0.000000 3.987025 1.755203 4.994016 5.012899 6.504265 7.325850 8.534442 4.334521 5.750294 6.076548 5.099108 2.803015 7.079203 8.092951 2.399962 2.391613 1.389246 1.389390 7.352108 0.000000 5.885949 10.186979 4.422755 4.110189 2.091509 1.322014 1.364487 4.260039 4.661588 3.946849 3.483973 5.710456 4.789983 5.619789 6.360352 6.687278 7.735302 8.008280 2.096227 8.453182 0.000000 5.288368 6.886029 2.075192 2.736423 4.558773 5.252196 5.486045 2.796732 1.098740 2.162626 4.199849 3.310403 2.165917 2.784393 4.419506 3.375673 5.321287 4.484533 4.732505 5.333996 5.715421 0.000000 4.955291 8.677381 2.768404 2.085144 2.809990 2.789947 3.235887 2.835452 2.179744 1.096253 3.349984 4.237164 2.704882 3.261445 5.047590 5.104745 6.374353 6.420488 3.080060 6.950455 3.007084 3.063850 0.000000 4.769919 8.054355 3.241593 2.046019 4.254432 4.280724 5.015515 3.187465 2.204629 1.089657 4.283794 4.110939 3.138140 3.224431 4.748268 4.892566 5.901609 6.020858 4.708900 6.442552 4.722682 2.422006 1.788048 0.000000 4.079227 6.617013 2.617954 3.372972 2.078104 3.278524 3.980431 2.156336 3.966264 4.134326 1.091221 2.746365 4.763268 6.204044 3.561446 3.345326 4.626427 4.460937 2.743550 4.988844 4.142941 4.614336 4.216449 5.150687 0.000000 2.726057 6.696345 3.330739 2.743180 2.061911 2.556225 4.229208 2.177088 4.322950 3.856361 1.086748 2.776092 5.386386 6.608795 2.989846 3.943461 4.232457 4.960295 3.336677 5.062626 3.795534 4.944357 3.908349 4.701046 1.779036 0.000000 7.110297 8.571420 2.629080 4.374893 4.672161 5.558089 4.746545 4.005794 2.133541 3.491789 4.808976 4.883128 1.094218 2.168278 6.228341 4.700392 7.184816 5.894778 4.118258 7.028523 5.534808 2.493314 3.710068 4.077106 4.903823 5.831950 0.000000 6.717789 9.272201 2.638977 3.826791 3.560034 4.185158 3.182112 3.721607 2.134458 2.787780 4.169682 5.022680 1.094005 2.171011 6.250397 5.301761 7.435507 6.648858 2.882614 7.591855 3.930859 3.056749 2.485965 3.512944 4.501765 5.134900 1.760525 0.000000 7.626163 9.314018 4.112940 4.757858 6.086473 6.555439 6.114595 5.092224 2.785961 3.529500 6.242272 5.875546 2.183717 1.094384 6.968191 5.881153 7.884618 6.932680 5.810022 7.855333 6.530005 2.590667 3.913197 3.378309 6.680457 7.068870 2.542366 3.086666 0.000000 7.311562 10.008629 4.143684 4.307115 5.294786 5.456699 4.987486 4.907554 2.821193 2.883957 5.788817 6.033313 2.184602 1.093880 7.035419 6.408097 8.162582 7.622875 5.007824 8.408142 5.242226 3.180091 2.813355 2.734895 6.409565 6.535739 3.084711 2.521067 1.768727 0.000000 8.510885 10.576474 4.586503 5.494803 6.002545 6.427801 5.414249 5.709140 3.477311 4.157095 6.513297 6.773572 2.173652 1.091989 7.965547 6.839761 9.015170 8.026620 5.373796 9.028181 6.058963 3.775179 4.084892 4.264521 6.886269 7.426375 2.496175 2.523412 1.766115 1.762493 0.000000 4.902334 4.870098 2.300084 3.771671 4.656723 5.801216 6.182139 2.675174 3.202408 4.207921 3.637082 2.132784 4.137989 5.359794 3.369309 1.081802 3.855239 2.143300 4.966180 3.374269 6.549934 2.990084 4.947455 4.879008 3.367599 4.330030 3.836172 4.650138 5.288145 5.933130 6.119469 0.000000 2.789525 2.859978 5.843729 5.019736 6.616314 7.089167 8.770049 4.737068 6.514937 6.325215 5.256801 3.414669 7.987062 8.922656 2.150123 3.854517 1.081071 3.399305 7.741383 2.152028 8.356477 6.250056 7.101833 6.573170 5.433698 4.792365 8.202341 8.367280 8.778492 8.984456 9.942414 4.936293 0.000000 5.622331 2.871254 4.716152 5.616619 6.813324 7.888519 8.553542 4.679880 5.468798 6.307634 5.548451 3.420221 6.484312 7.527397 3.866965 2.156108 3.398300 1.081965 7.301167 2.150057 8.805062 4.953827 7.179393 6.766230 5.185376 5.905493 6.114324 7.100108 7.217161 8.103748 8.308158 2.481715 4.292482 0.000000 6.227671 8.873740 2.842166 4.236015 2.136348 3.238896 2.148559 3.453509 3.656169 4.072971 2.849180 4.682090 3.513908 4.902777 5.815064 5.040741 6.988461 6.350819 1.077972 7.204466 3.154111 4.631721 3.671464 5.134343 2.701364 3.813597 3.631408 2.765169 5.695372 5.178039 5.224029 4.515095 7.880372 6.860020 0.000000 6.522011 11.093244 5.399867 4.844080 3.131985 2.100304 2.155100 5.195099 5.474949 4.599043 4.471316 6.634385 5.535225 6.154076 7.186082 7.672053 8.568714 8.983502 3.137334 9.365794 1.079226 6.507039 3.584013 5.208241 5.179324 4.647859 6.355186 4.665740 7.089893 5.625822 6.534472 7.565907 9.121036 9.807860 4.166818 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4700718 0.1531406 0.1324960 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= 970 RedAO= T EigKep= 1.06D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.93D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92070599159 -1777.98641896507 -0.065712973482 -1777.98617076552 0.000248199545 -1777.98695514296 -0.000784377439 -1777.98698128573 -0.000026142770 -1777.98698842541 -0.000007139679 -1777.98698953650 -0.000001111093 -1777.98698961307 -0.000000076568 -1777.98698962459 -0.000000011518 -1777.98698962534 -0.000000000747 -1777.98698962556 -0.000000000223 -1777.98698962554 0.000000000018 -1777.98698962548 0.000000000064 -1777.98698963 13 1.771951966695e+03 -8.189425882424e+03 2.637357959276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT36374.900S Tue Aug 31 23:18:50 2021 GINC-CIBELES2-315 PAULAPLA 31-Aug-2021 0 Single Point etaconazole_RS CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9869896 RMSD=2.414e-09 Dipole=-0.3392485,-0.6257799,-1.0613869 Quadrupole=3.7906387,-7.0839742,3.2933354,8.2569921,1.0666392,-1.3258889 PG=C01 [X(C14H15Cl2N3O2)] 0 1.5930520633 -0.6369587119 2.3866511314 0 4.1667698789 -3.5233521986 -1.3574372357 0 -1.1708057674 0.5150794128 -1.0999621769 0 -1.1080140146 -0.1438123879 1.0819188158 0 -0.8136631008 2.7147129242 0.6283768507 0 -1.2437929864 2.942561884 1.8978099558 0 -2.5430053432 4.0476488527 0.4063393281 0 -0.3139395447 0.3629989064 0.0222468974 0 -2.4147902555 -0.1629892718 -0.825163309 0 -2.4813022645 -0.062236536 0.6952986144 0 0.2462740477 1.7687264149 0.3453483281 0 0.8262376406 -0.6163274845 -0.2771051631 0 -3.5395795909 0.5120165473 -1.5893963356 0 -4.8893358038 -0.1740849199 -1.353259329 0 1.7073751182 -1.1071216059 0.6969543487 0 1.0220019086 -1.0411559981 -1.5942501884 0 2.7288798595 -1.9972745386 0.371570867 0 2.0348431313 -1.92720613 -1.9443453104 0 -1.606992888 3.3796782229 -0.2421247832 0 2.8807512533 -2.4007938479 -0.9490772561 0 -2.2764470852 3.7463927881 1.7101860671 0 -2.3166838708 -1.2148469623 -1.127156541 0 -2.9166795061 0.8916167474 1.015270112 0 -3.012190476 -0.8871972879 1.1695862476 0 0.8143421258 2.1194423178 -0.5178206336 0 0.896833498 1.723804011 1.2147023624 0 -3.2907328985 0.4980427198 -2.6548509159 0 -3.5866283997 1.5612327511 -1.2831648269 0 -4.8559498297 -1.2295873383 -1.6404478364 0 -5.1867220576 -0.1217884618 -0.3018795751 0 -5.6747951045 0.3061988682 -1.940474774 0 0.3529369217 -0.6641407612 -2.3561597839 0 3.3921801917 -2.366988238 1.1410240235 0 2.1645398489 -2.2452053666 -2.9703585858 0 -1.4648303429 3.3342035858 -1.3097137598 0 -2.8496215661 4.1355102004 2.5377054012