Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization triadimenol_RS CONF21 gas EM64L-G16RevC.01 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616362/Gau-4066.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616362/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/gas/CONF21/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 triadimenol_RS CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7283 1.4037 0.9585 1.3888 1.3594 1.3382 1.45 1.3417 1.3103 1.309 1.3488 1.5481 1.5348 1.5304 1.5294 1.5277 1.1025 1.0942 1.0907 1.0917 1.0931 1.0912 1.0931 1.0909 1.0895 1.0883 1.0917 1.0772 1.3916 1.3897 1.0787 1.3813 1.0821 1.3887 1.0816 1.3874 1.0811 1.382 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.1658 119.5787 120.0748 109.8655 130.0273 102.5536 102.9186 107.0325 109.6791 113.4391 108.1818 108.4196 109.9152 113.0053 106.97 110.8802 115.8864 106.0351 103.6741 110.2756 109.6059 112.2965 110.4629 105.018 109.1025 110.3689 112.2895 111.8698 106.5123 107.2019 108.3255 112.5001 112.0105 110.2854 107.9161 106.6425 107.1992 111.534 112.6649 109.604 107.9573 107.6571 107.2082 109.8272 123.5234 126.646 115.3828 124.8333 119.7835 114.8335 121.7666 123.3979 120.4004 119.3439 120.2555 119.5972 122.2569 118.1353 119.6963 120.0417 120.2617 120.3228 119.4525 120.2231 119.8186 119.9843 120.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -79.5162 151.7672 39.3751 -77.4895 160.6926 39.2573 -169.5904 10.1989 178.1695 0.0393 136.2399 -102.4509 15.05 -46.0568 75.2524 -167.2467 -0.2851 -179.6508 -178.172 2.4624 0.2194 179.7219 0.387 179.7279 -0.3873 -179.8806 65.5217 -170.5264 -56.1408 -177.3391 -53.3872 60.9984 -54.0168 69.9351 -175.6793 175.0338 -66.2903 55.7618 56.9135 175.5894 -62.3585 -62.2478 56.4282 178.4803 71.322 -50.4532 -169.7574 -172.2616 65.9632 -53.341 -54.0505 -175.8257 64.8702 50.9664 -70.6319 170.0892 -67.7769 170.6249 51.346 174.1591 52.5608 -66.7181 57.6713 -64.0343 -178.9904 -69.3611 168.9333 53.9772 174.9136 53.208 -61.7481 179.3541 -0.4654 -0.4466 179.7339 -179.171 2.037 0.6097 -178.1824 -0.0365 -179.8044 179.7814 0.0135 -0.2951 -179.8288 178.5465 -0.9872 -179.8231 0.3549 -0.0558 -179.8778 179.9894 -0.1889 -0.4805 179.3412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 576 A 556 A 881 576 1729.7028956798 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.40D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.85D-07 NBFU= 554 Berny optimization. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00288 0.00320 0.00349 0.00372 0.00401 0.00817 0.01596 0.01674 0.02208 0.02219 0.02227 0.02264 0.02264 0.02279 0.02291 0.02296 0.02310 0.02494 0.02608 0.02618 0.04153 0.04500 0.04947 0.05285 0.05330 0.05378 0.05491 0.05554 0.05580 0.05618 0.05666 0.05672 0.05850 0.06372 0.07258 0.07776 0.08624 0.14056 0.14852 0.15433 0.15709 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16039 0.16086 0.16146 0.16206 0.16852 0.17794 0.19389 0.20185 0.21050 0.22070 0.23128 0.23554 0.24226 0.24929 0.25037 0.25238 0.28622 0.29207 0.29666 0.29860 0.31082 0.33497 0.33547 0.33864 0.34465 0.34498 0.34607 0.34655 0.34669 0.34726 0.34779 0.34922 0.35100 0.35517 0.35758 0.35867 0.35881 0.36196 0.36432 0.37305 0.38032 0.39286 0.42596 0.43421 0.44750 0.47250 0.47942 0.48072 0.48376 0.49132 0.50740 0.53615 0.55684 0.55962 0.58908 0.61763 0.70776 -7.87092954e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32625 2.69711 1.81530 2.65578 2.60273 2.57248 2.76284 2.55570 2.49857 2.49618 2.57479 2.94381 2.91649 2.90988 2.90753 2.90061 2.07736 2.06231 2.06533 2.06698 2.06979 2.06564 2.06970 2.06572 2.06247 2.05870 2.06744 2.03515 2.63967 2.63651 2.03961 2.62308 2.04645 2.63836 2.04343 2.63387 2.04531 2.62288 2.04536 1.90368 2.08838 2.10211 1.91533 2.26562 1.78560 1.79740 1.86613 1.91711 1.96114 1.89726 1.89940 1.92097 1.96541 1.86614 1.91635 2.02522 1.86943 1.81414 1.92840 1.90934 1.95288 1.93388 1.83223 1.90624 1.92432 1.94611 1.94724 1.86856 1.87954 1.89509 1.95283 1.95088 1.91860 1.89102 1.86920 1.87793 1.93234 1.94944 1.91286 1.88390 1.89382 1.89007 1.91967 2.13682 2.22669 2.00420 2.17963 2.09936 2.00677 2.12353 2.15287 2.09807 2.07362 2.11149 2.08333 2.12543 2.07423 2.08349 2.10287 2.09683 2.09461 2.09263 2.09591 2.08632 2.08942 2.10744 -1.39507 2.64384 0.68627 -1.31202 2.83761 0.72277 -3.01504 0.12596 3.12433 -0.00213 2.30764 -1.85646 0.19931 -0.85249 1.26659 -2.96082 -0.00118 3.13689 -3.12579 0.01228 0.00484 3.14015 0.00383 -3.13400 -0.00559 -3.14078 1.15568 -2.96911 -0.95275 -3.07178 -0.91338 1.10298 -0.92715 1.23125 -3.03558 3.09655 -1.11346 1.00889 1.02785 3.10103 -1.05980 -1.06436 1.00881 3.13116 1.22654 -0.89794 -2.98213 -3.02035 1.13835 -0.94584 -0.94160 -3.06608 1.13291 0.90346 -1.19655 2.99197 -1.15983 3.02335 0.92868 3.04592 0.94591 -1.14876 1.04502 -1.08525 -3.09529 -1.16412 2.98880 0.97875 3.07178 0.94151 -1.06854 3.13101 -0.00870 -0.01002 3.13345 -3.12765 0.03546 0.01332 -3.10676 0.00042 -3.13901 3.14010 0.00067 -0.00713 -3.13872 3.11358 -0.01801 -3.13993 0.00579 -0.00049 -3.13796 -3.13987 -0.00242 -0.00831 3.12915 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00027 0.00026 0.00005 0.00008 0.00007 -0.00017 -0.00004 0.00001 0.00014 -0.00004 -0.00006 0.00014 -0.00001 -0.00006 -0.00004 0.00013 0.00009 0.00009 0.00014 0.00010 0.00010 0.00009 0.00006 0.00005 0.00007 0.00006 0.00005 0.00007 0.00007 0.00006 0.00009 0.00008 0.00007 0.00000 0.00002 0.00002 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00020 0.00020 0.00020 0.00016 0.00016 0.00016 0.00016 0.00016 0.00016 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 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0.00005 0.00005 0.00004 0.00006 0.00006 0.00025 0.00024 0.00024 0.00020 0.00020 0.00020 0.00020 0.00019 0.00019 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00005 -0.00001 -0.00001 -0.00005 -0.00006 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 3.32623 2.69713 1.81530 2.65579 2.60272 2.57250 2.76282 2.55571 2.49857 2.49619 2.57480 2.94377 2.91649 2.90989 2.90753 2.90063 2.07736 2.06231 2.06533 2.06699 2.06980 2.06565 2.06970 2.06572 2.06247 2.05870 2.06745 2.03515 2.63967 2.63651 2.03961 2.62307 2.04645 2.63837 2.04343 2.63389 2.04531 2.62289 2.04537 1.90368 2.08834 2.10208 1.91534 2.26565 1.78559 1.79739 1.86616 1.91708 1.96114 1.89726 1.89942 1.92095 1.96541 1.86613 1.91637 2.02520 1.86945 1.81413 1.92839 1.90936 1.95288 1.93389 1.83223 1.90622 1.92433 1.94613 1.94724 1.86854 1.87955 1.89507 1.95282 1.95089 1.91860 1.89101 1.86923 1.87792 1.93235 1.94944 1.91286 1.88390 1.89381 1.89007 1.91967 2.13687 2.22664 2.00422 2.17960 2.09936 2.00678 2.12353 2.15286 2.09806 2.07364 2.11149 2.08334 2.12543 2.07422 2.08350 2.10285 2.09683 2.09461 2.09261 2.09592 2.08632 2.08943 2.10742 -1.39515 2.64379 0.68623 -1.31233 2.83728 0.72244 -3.01452 0.12654 3.12435 -0.00200 2.30765 -1.85641 0.19934 -0.85261 1.26650 -2.96093 -0.00133 3.13685 -3.12582 0.01237 0.00478 3.14010 0.00394 -3.13402 -0.00562 -3.14082 1.15581 -2.96901 -0.95266 -3.07164 -0.91328 1.10307 -0.92706 1.23131 -3.03553 3.09663 -1.11338 1.00895 1.02794 3.10112 -1.05974 -1.06426 1.00892 3.13125 1.22655 -0.89791 -2.98210 -3.02032 1.13840 -0.94579 -0.94156 -3.06603 1.13297 0.90371 -1.19630 2.99221 -1.15963 3.02354 0.92887 3.04612 0.94611 -1.14856 1.04499 -1.08529 -3.09533 -1.16413 2.98878 0.97874 3.07176 0.94148 -1.06856 3.13106 -0.00866 -0.01003 3.13344 -3.12770 0.03540 0.01334 -3.10675 0.00042 -3.13900 3.14010 0.00068 -0.00715 -3.13872 3.11358 -0.01800 -3.13992 0.00580 -0.00050 -3.13796 -3.13987 -0.00242 -0.00831 3.12914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001542 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.865585e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7602 1.4273 0.9606 1.4054 1.3773 1.3613 1.462 1.3524 1.3222 1.3209 1.3625 1.5578 1.5433 1.5398 1.5386 1.5349 1.0993 1.0913 1.0929 1.0938 1.0953 1.0931 1.0952 1.0931 1.0914 1.0894 1.094 1.077 1.3969 1.3952 1.0793 1.3881 1.0829 1.3962 1.0813 1.3938 1.0823 1.388 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.073 119.6555 120.4422 109.7403 129.8106 102.3071 102.9835 106.9216 109.8422 112.3651 108.7047 108.8277 110.0637 112.6095 106.9222 109.7986 116.0366 107.1102 103.9425 110.489 109.397 111.892 110.8029 104.9791 109.2196 110.2552 111.504 111.5686 107.0607 107.6899 108.5808 111.8891 111.7774 109.9277 108.3476 107.0975 107.5976 110.7149 111.6945 109.5989 107.9394 108.5079 108.2932 109.9888 122.431 127.5798 114.832 124.8834 120.2846 114.9793 121.6695 123.3502 120.2103 118.8099 120.9797 119.3661 121.7783 118.8443 119.3751 120.4853 120.1394 120.0123 119.8986 120.0866 119.5373 119.7149 120.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -79.9316 151.4807 39.3201 -75.1731 162.5833 41.4114 -172.7493 7.2167 179.0108 -0.1221 132.2181 -106.3671 11.4199 -48.8443 72.5705 -169.6425 -0.0675 179.7304 -179.0944 0.7036 0.2772 179.9173 0.2197 -179.5652 -0.3202 -179.9536 66.2156 -170.1175 -54.5885 -176.0 -52.3331 63.1958 -53.1215 70.5454 -173.9257 177.4193 -63.7966 57.8052 58.8917 177.6759 -60.7223 -60.9834 57.8007 179.4025 70.2758 -51.4479 -170.8636 -173.0533 65.2229 -54.1927 -53.9498 -175.6736 64.9108 51.7643 -68.5571 171.4273 -66.4535 173.2251 53.2094 174.5181 54.1967 -65.8189 59.8754 -62.1801 -177.3473 -66.699 171.2455 56.0783 176.0001 53.9446 -61.2226 179.3938 -0.4988 -0.5739 179.5335 -179.201 2.0315 0.7632 -178.0042 0.0241 -179.8519 179.9143 0.0383 -0.4088 -179.8354 178.395 -1.0316 -179.9045 0.332 -0.0281 -179.7916 -179.9015 -0.1384 -0.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439517845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 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1.758517 1.765902 0.000000 8.382690 2.580406 3.136468 4.695875 5.896175 6.397097 2.178629 2.763055 3.538169 2.802516 3.477155 1.091410 5.100552 4.250442 6.737106 4.456323 5.469383 5.779868 6.593644 6.717649 3.740236 4.171081 3.182723 2.597383 3.800663 3.735586 4.335746 3.813922 0.000000 6.987876 3.400185 2.431033 4.426990 5.468087 6.417817 2.189371 2.907801 3.035717 3.470699 2.739068 1.089418 5.157926 3.156072 6.503579 3.360131 4.265986 4.556658 5.259270 5.372698 3.896506 3.305707 3.725997 3.782827 4.340925 2.505181 3.745316 3.112641 1.763649 0.000000 8.661261 3.923634 4.019744 5.641409 6.632657 7.610275 2.166448 3.509373 4.260847 2.677744 2.802971 1.094045 6.359928 4.902028 7.683975 5.099654 5.946837 6.259855 6.967237 7.095975 4.295132 4.480695 2.466501 2.979658 3.706076 3.122252 3.819062 2.637093 1.773746 1.769738 0.000000 9.599968 0.960617 3.713558 3.504896 4.533506 4.575439 2.812762 1.963637 3.179713 2.785744 4.178469 3.449751 3.562280 5.077227 5.012192 5.865235 5.923272 7.231960 7.283650 7.842711 2.215408 4.028274 3.817882 2.286427 2.986771 4.727653 4.339680 4.905882 3.019501 4.095401 4.264135 0.000000 7.628758 2.657043 2.933104 2.133324 3.241653 2.154025 4.730927 3.324487 2.874055 5.561153 5.681501 5.009186 1.076957 3.709934 3.158068 4.501673 4.290463 5.607935 5.444257 6.004835 3.732845 3.854473 6.568931 5.345077 5.767197 5.612057 5.836386 6.680254 4.628323 4.929198 6.091577 3.251786 0.000000 8.372894 5.613333 5.368053 3.131185 2.100372 2.153672 6.720219 5.302683 4.476930 7.516170 6.848690 7.663264 3.140855 5.590411 1.079315 6.845993 5.004411 7.508281 5.883596 7.080469 4.888964 4.540709 8.510020 7.758197 7.165699 6.681220 6.374436 7.919437 7.782927 7.503591 8.664749 5.963586 4.171175 0.000000 4.886755 4.661372 2.515237 4.699625 5.787841 6.097691 4.820435 4.659250 3.915024 6.167686 5.345230 3.896889 4.954275 2.140537 6.473225 1.082935 3.393337 2.155685 3.867080 3.391932 5.682964 4.381403 6.625920 6.226334 6.941441 4.722858 6.154417 5.930522 3.835841 3.001761 4.613924 5.574279 4.541532 7.454164 0.000000 4.867700 4.914849 2.760624 2.615675 2.584254 4.043162 4.923794 4.123318 2.618707 6.332593 4.671023 5.315126 3.561050 2.169065 3.488719 3.411773 1.081335 3.879761 2.138974 3.382368 4.417043 2.214900 7.041202 6.823632 6.469924 3.916140 4.721247 5.629712 5.753635 4.658651 6.206101 5.736061 4.194920 4.127131 4.298010 0.000000 2.867478 7.008381 4.486991 6.331709 7.106637 7.492087 6.984198 6.826005 5.758218 8.432765 7.132949 6.132351 6.610862 3.398327 7.716608 2.150006 3.881221 1.082331 3.396735 2.151505 7.746309 5.917562 8.817445 8.621710 9.149784 6.259353 7.876244 7.657120 6.248172 5.100701 6.704525 7.952272 6.381875 8.525748 2.494585 4.961981 0.000000 2.864944 7.147631 4.599442 4.959882 4.845523 5.928694 7.017455 6.437087 4.936580 8.514817 6.603083 7.081292 5.624003 3.391797 5.446825 3.866655 2.151109 3.397303 1.082359 2.145734 6.836937 4.518542 9.093113 9.024437 8.758357 5.636583 6.776397 7.386227 7.543331 6.186256 7.847203 8.033906 6.121029 5.835645 4.949408 2.457423 4.287795 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406516 0.1862806 0.1472748 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.9279177416 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440636898 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.6041861431 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436637903 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1719.1514948249 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440686267 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.9976275352 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439978820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.1572271154 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440043174 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.0510716676 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439942777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2407179642 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439995947 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.1738380075 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439909053 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.1646896206 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439891882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2070007485 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439915445 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2112241090 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439917503 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2241712093 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439916636 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2506602849 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439916226 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2390655158 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439900461 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.47D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.18D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 571 571 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1318.96331356930 -1319.16255053020 -0.199236960900 -1319.46649269130 -0.303942161100 -1319.48826102170 -0.021768330392 -1319.50614601413 -0.017884992436 -1319.50683597724 -0.000689963106 -1319.50690535619 -0.000069378956 -1319.50691152378 -0.000006167589 -1319.50691191534 -0.000000391555 -1319.50691198343 -0.000000068087 -1319.50691198644 -0.000000003017 -1319.50691198681 -0.000000000366 -1319.50691198690 -0.000000000091 -1319.50691198683 0.000000000070 -1319.50691199 14 1.315415075918e+03 -6.554488205518e+03 2.189907273717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246048995 LenY= 4245716643 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. 1.32900435e+00 -1.16757714e+00 2.98498285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014475218 -0.001165160 0.001046320 0.003525494 0.003393920 -0.011205618 0.005959303 -0.005960263 -0.008113536 0.000292958 -0.009620788 -0.004551647 -0.001604597 -0.002614107 0.018843610 0.000494966 0.013829872 -0.007145670 0.000548201 -0.002100989 0.001106366 -0.001094449 -0.000982704 0.011306904 0.002909363 -0.002500915 0.007997626 0.005173231 -0.000762102 -0.000008772 -0.002090068 -0.001209373 0.005039163 -0.002569828 -0.003338187 -0.003538282 0.000878805 -0.005563949 -0.015993461 -0.006854894 -0.000804374 0.000705743 -0.000969018 0.015693582 0.008658499 0.002184913 -0.002768052 -0.004320878 0.002292279 0.004115766 0.004372329 -0.001754779 -0.003313350 -0.004075796 -0.001956935 0.002965286 0.004326538 0.006329170 0.000587775 -0.000389532 -0.000185426 0.000555116 -0.001858735 0.000113864 0.000194692 -0.001697211 -0.000014957 -0.001646567 0.000481644 -0.000288497 0.000932577 -0.001842693 0.000430659 0.001358274 0.001094235 -0.001440151 0.000276806 -0.000695321 0.000779624 0.001274311 0.000773986 0.000657295 -0.001617439 0.000030793 0.000393793 0.001749196 -0.001134192 -0.001673211 0.002037791 0.000250652 0.000932510 -0.001587267 0.000865535 0.002104087 0.000299859 -0.001120016 0.000418011 -0.001840067 0.000773790 0.000008378 0.000455904 0.000437931 0.001500188 0.000143604 -0.000061757 0.001098183 -0.000314749 -0.000483811 -0.000993782 -0.000515484 -0.000499163 -0.001059465 0.000361553 0.000624425 0.018843610 0.004601484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.51013857651 -1319.51014120243 -0.000002625924 -1319.51014119894 0.000000003490 -1319.51014123167 -0.000000032731 -1319.51014123324 -0.000000001564 -1319.51014123352 -0.000000000284 -1319.51014123344 0.000000000081 -1319.51014123337 0.000000000066 -1319.51014123 8 1.314848785297e+03 -6.531206428016e+03 2.178652426016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246048995 LenY= 4245716643 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) PT88065.700S Wed Sep 1 04:08:33 2021 1.41911336e+00 -1.12764418e+00 3.37442000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5101412 7.643E-9 5.719E-6 3.1839966,-5.1057784,1.9217818,-3.8327304,1.1124965,4.0923955 C01 [X(C14H18Cl1N3O2)] 1.4011825 -1.1312968 0.3952041 0.000005504 -0.000000777 -0.000000574 -0.000000734 -0.000002110 -0.000006757 -0.000009645 0.000001922 -0.000006316 -0.000020597 -0.000010933 -0.000007518 0.000010376 -0.000003837 0.000020774 -0.000008556 0.000012058 -0.000011472 0.000004711 0.000006099 -0.000007572 0.000011500 -0.000009634 0.000010063 -0.000007726 0.000007011 0.000007421 -0.000007134 -0.000001231 0.000002467 -0.000001230 -0.000002590 -0.000001524 -0.000003485 0.000003602 0.000003377 0.000020124 -0.000010562 -0.000003191 0.000008251 -0.000002773 0.000004096 -0.000003806 0.000000914 0.000004591 -0.000004040 -0.000001774 -0.000001589 0.000006013 0.000000080 -0.000002688 0.000009880 -0.000000293 -0.000001882 -0.000001036 -0.000002257 -0.000000998 -0.000014848 0.000001825 0.000005734 -0.000002826 0.000000191 0.000002092 0.000001892 -0.000001305 0.000000841 0.000001501 -0.000000773 -0.000002560 0.000003961 0.000001607 -0.000002543 0.000001992 0.000002440 -0.000000431 -0.000003157 0.000003673 -0.000002796 0.000000851 0.000000762 0.000001550 0.000002974 0.000000377 -0.000001027 0.000001833 0.000000022 -0.000002835 -0.000000663 0.000002129 -0.000001640 0.000000760 -0.000001439 -0.000000298 -0.000001442 0.000002031 0.000000984 -0.000001362 0.000006949 0.000000108 -0.000001300 -0.000001435 0.000001300 -0.000000987 -0.000000192 -0.000001085 0.000000770 0.000000996 0.000001350 0.000000689 -0.000001213 -0.000001452 0.000000992 0.000000441 0.000002000 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization triadimenol_RS CONF21 gas EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RS CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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/triadimenol_RS/gas/CONF21/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7602 1.4273 0.9606 1.4054 1.3773 1.3613 1.462 1.3524 1.3222 1.3209 1.3625 1.5578 1.5433 1.5398 1.5386 1.5349 1.0993 1.0913 1.0929 1.0938 1.0953 1.0931 1.0952 1.0931 1.0914 1.0894 1.094 1.077 1.3969 1.3952 1.0793 1.3881 1.0829 1.3962 1.0813 1.3938 1.0823 1.388 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.073 119.6555 120.4422 109.7403 129.8106 102.3071 102.9835 106.9216 109.8422 112.3651 108.7047 108.8277 110.0637 112.6095 106.9222 109.7986 116.0366 107.1102 103.9425 110.489 109.397 111.892 110.8029 104.9791 109.2196 110.2552 111.504 111.5686 107.0607 107.6899 108.5808 111.8891 111.7774 109.9277 108.3476 107.0975 107.5976 110.7149 111.6945 109.5989 107.9394 108.5079 108.2932 109.9888 122.431 127.5798 114.832 124.8834 120.2846 114.9793 121.6695 123.3502 120.2103 118.8099 120.9797 119.3661 121.7783 118.8443 119.3751 120.4853 120.1394 120.0123 119.8986 120.0866 119.5373 119.7149 120.7474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -79.9316 151.4807 39.3201 -75.1731 162.5833 41.4114 -172.7493 7.2167 179.0108 -0.1221 132.2181 -106.3671 11.4199 -48.8443 72.5705 -169.6425 -0.0675 179.7304 -179.0944 0.7036 0.2772 179.9173 0.2197 -179.5652 -0.3202 -179.9536 66.2156 -170.1175 -54.5885 -176.0 -52.3331 63.1958 -53.1215 70.5454 -173.9257 177.4193 -63.7966 57.8052 58.8917 177.6759 -60.7223 -60.9834 57.8007 179.4025 70.2758 -51.4479 -170.8636 -173.0533 65.2229 -54.1927 -53.9498 -175.6736 64.9108 51.7643 -68.5571 171.4273 -66.4535 173.2251 53.2094 174.5181 54.1967 -65.8189 59.8754 -62.1801 -177.3473 -66.699 171.2455 56.0783 176.0001 53.9446 -61.2226 179.3938 -0.4988 -0.5739 179.5335 -179.201 2.0315 0.7632 -178.0042 0.0241 -179.8519 179.9143 0.0383 -0.4088 -179.8354 178.395 -1.0316 -179.9045 0.332 -0.0281 -179.7916 -179.9015 -0.1384 -0.476 179.2871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00169 0.00279 0.00307 0.00344 0.00373 0.00433 0.00649 0.00833 0.01540 0.01733 0.01802 0.02068 0.02343 0.02406 0.02618 0.02721 0.02871 0.02958 0.03360 0.03693 0.04290 0.04501 0.04525 0.04585 0.04647 0.04706 0.04725 0.04747 0.05149 0.05193 0.05595 0.05809 0.06405 0.06652 0.07233 0.07358 0.08107 0.10699 0.11014 0.11511 0.11555 0.11809 0.11838 0.11984 0.12513 0.12588 0.13194 0.13615 0.14202 0.14616 0.14866 0.15606 0.15754 0.15775 0.16055 0.17211 0.17652 0.18084 0.18734 0.19205 0.19389 0.20804 0.21306 0.21539 0.22782 0.23580 0.25160 0.25555 0.26887 0.27405 0.27833 0.27973 0.29934 0.31229 0.31738 0.32758 0.32838 0.33046 0.33054 0.33221 0.33283 0.33832 0.33919 0.33953 0.34070 0.34443 0.35094 0.35939 0.36009 0.36180 0.36220 0.36294 0.36962 0.37612 0.37986 0.38363 0.40617 0.41325 0.41968 0.45690 0.46104 0.46917 0.50428 0.50993 0.53679 0.57853 0.60118 Angle between quadratic step and forces= 77.80 degrees. 1 2 0.00041879 0.00000010 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32625 2.69711 1.81530 2.65578 2.60273 2.57248 2.76284 2.55570 2.49857 2.49618 2.57479 2.94381 2.91649 2.90988 2.90753 2.90061 2.07736 2.06231 2.06533 2.06698 2.06979 2.06564 2.06970 2.06572 2.06247 2.05870 2.06744 2.03515 2.63967 2.63651 2.03961 2.62308 2.04645 2.63836 2.04343 2.63387 2.04531 2.62288 2.04536 1.90368 2.08838 2.10211 1.91533 2.26562 1.78560 1.79740 1.86613 1.91711 1.96114 1.89726 1.89940 1.92097 1.96541 1.86614 1.91635 2.02522 1.86943 1.81414 1.92840 1.90934 1.95288 1.93388 1.83223 1.90624 1.92432 1.94611 1.94724 1.86856 1.87954 1.89509 1.95283 1.95088 1.91860 1.89102 1.86920 1.87793 1.93234 1.94944 1.91286 1.88390 1.89382 1.89007 1.91967 2.13682 2.22669 2.00420 2.17963 2.09936 2.00677 2.12353 2.15287 2.09807 2.07362 2.11149 2.08333 2.12543 2.07423 2.08349 2.10287 2.09683 2.09461 2.09263 2.09591 2.08632 2.08942 2.10744 -1.39507 2.64384 0.68627 -1.31202 2.83761 0.72277 -3.01504 0.12596 3.12433 -0.00213 2.30764 -1.85646 0.19931 -0.85249 1.26659 -2.96082 -0.00118 3.13689 -3.12579 0.01228 0.00484 3.14015 0.00383 -3.13400 -0.00559 -3.14078 1.15568 -2.96911 -0.95275 -3.07178 -0.91338 1.10298 -0.92715 1.23125 -3.03558 3.09655 -1.11346 1.00889 1.02785 3.10103 -1.05980 -1.06436 1.00881 3.13116 1.22654 -0.89794 -2.98213 -3.02035 1.13835 -0.94584 -0.94160 -3.06608 1.13291 0.90346 -1.19655 2.99197 -1.15983 3.02335 0.92868 3.04592 0.94591 -1.14876 1.04502 -1.08525 -3.09529 -1.16412 2.98880 0.97875 3.07178 0.94151 -1.06854 3.13101 -0.00870 -0.01002 3.13345 -3.12765 0.03546 0.01332 -3.10676 0.00042 -3.13901 3.14010 0.00067 -0.00713 -3.13872 3.11358 -0.01801 -3.13993 0.00579 -0.00049 -3.13796 -3.13987 -0.00242 -0.00831 3.12915 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00002 -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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00071 -0.00069 -0.00068 -0.00033 -0.00035 -0.00034 0.00054 0.00061 -0.00008 0.00014 0.00018 0.00021 0.00019 -0.00009 -0.00006 -0.00007 -0.00017 -0.00003 0.00008 0.00022 -0.00007 -0.00006 0.00011 -0.00003 -0.00002 -0.00003 0.00016 0.00016 0.00013 0.00018 0.00018 0.00015 0.00013 0.00012 0.00009 0.00019 0.00021 0.00017 0.00020 0.00022 0.00018 0.00021 0.00023 0.00019 0.00002 0.00004 0.00005 0.00004 0.00006 0.00007 0.00006 0.00008 0.00009 0.00038 0.00038 0.00037 0.00035 0.00034 0.00034 0.00033 0.00032 0.00032 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00006 -0.00007 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 3.32621 2.69714 1.81530 2.65580 2.60271 2.57251 2.76282 2.55571 2.49858 2.49620 2.57481 2.94375 2.91647 2.90989 2.90753 2.90065 2.07735 2.06230 2.06533 2.06699 2.06980 2.06565 2.06970 2.06572 2.06247 2.05870 2.06745 2.03515 2.63967 2.63651 2.03961 2.62306 2.04645 2.63837 2.04343 2.63390 2.04531 2.62288 2.04537 1.90368 2.08833 2.10208 1.91534 2.26565 1.78558 1.79739 1.86616 1.91708 1.96114 1.89727 1.89942 1.92095 1.96538 1.86616 1.91637 2.02521 1.86945 1.81411 1.92838 1.90937 1.95288 1.93388 1.83224 1.90623 1.92433 1.94612 1.94724 1.86856 1.87956 1.89506 1.95281 1.95089 1.91860 1.89102 1.86924 1.87792 1.93235 1.94943 1.91285 1.88390 1.89381 1.89008 1.91967 2.13688 2.22663 2.00422 2.17961 2.09936 2.00678 2.12352 2.15286 2.09806 2.07364 2.11148 2.08334 2.12544 2.07421 2.08351 2.10285 2.09683 2.09462 2.09260 2.09592 2.08633 2.08944 2.10741 -1.39578 2.64314 0.68559 -1.31235 2.83727 0.72242 -3.01450 0.12657 3.12425 -0.00199 2.30782 -1.85625 0.19951 -0.85258 1.26653 -2.96089 -0.00134 3.13686 -3.12571 0.01250 0.00476 3.14009 0.00395 -3.13404 -0.00561 -3.14081 1.15584 -2.96895 -0.95262 -3.07160 -0.91321 1.10313 -0.92702 1.23137 -3.03548 3.09674 -1.11325 1.00906 1.02806 3.10124 -1.05963 -1.06415 1.00904 3.13135 1.22656 -0.89790 -2.98208 -3.02031 1.13842 -0.94577 -0.94154 -3.06600 1.13300 0.90384 -1.19617 2.99234 -1.15948 3.02369 0.92901 3.04625 0.94623 -1.14844 1.04498 -1.08528 -3.09533 -1.16413 2.98879 0.97875 3.07177 0.94150 -1.06855 3.13107 -0.00865 -0.01003 3.13344 -3.12771 0.03539 0.01334 -3.10675 0.00042 -3.13900 3.14010 0.00068 -0.00715 -3.13872 3.11358 -0.01800 -3.13992 0.00580 -0.00050 -3.13796 -3.13987 -0.00241 -0.00831 3.12914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001631 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.088911e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7602 1.4273 0.9606 1.4054 1.3773 1.3613 1.462 1.3524 1.3222 1.3209 1.3625 1.5578 1.5433 1.5398 1.5386 1.5349 1.0993 1.0913 1.0929 1.0938 1.0953 1.0931 1.0952 1.0931 1.0914 1.0894 1.094 1.077 1.3969 1.3952 1.0793 1.3881 1.0829 1.3962 1.0813 1.3938 1.0823 1.388 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 109.073 119.6555 120.4422 109.7403 129.8106 102.3071 102.9835 106.9216 109.8422 112.3651 108.7047 108.8277 110.0637 112.6095 106.9222 109.7986 116.0366 107.1102 103.9425 110.489 109.397 111.892 110.8029 104.9791 109.2196 110.2552 111.504 111.5686 107.0607 107.6899 108.5808 111.8891 111.7774 109.9277 108.3476 107.0975 107.5976 110.7149 111.6945 109.5989 107.9394 108.5079 108.2932 109.9888 122.431 127.5798 114.832 124.8834 120.2846 114.9793 121.6695 123.3502 120.2103 118.8099 120.9797 119.3661 121.7783 118.8443 119.3751 120.4853 120.1394 120.0123 119.8986 120.0866 119.5373 119.7149 120.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -79.9316 151.4807 39.3201 -75.1731 162.5833 41.4114 -172.7493 7.2167 179.0108 -0.1221 132.2181 -106.3671 11.4199 -48.8443 72.5705 -169.6425 -0.0675 179.7304 -179.0944 0.7036 0.2772 179.9173 0.2197 -179.5652 -0.3202 -179.9536 66.2156 -170.1175 -54.5885 -176.0 -52.3331 63.1958 -53.1215 70.5454 -173.9257 177.4193 -63.7966 57.8052 58.8917 177.6759 -60.7223 -60.9834 57.8007 179.4025 70.2758 -51.4479 -170.8636 -173.0533 65.2229 -54.1927 -53.9498 -175.6736 64.9108 51.7643 -68.5571 171.4273 -66.4535 173.2251 53.2094 174.5181 54.1967 -65.8189 59.8754 -62.1801 -177.3473 -66.699 171.2455 56.0783 176.0001 53.9446 -61.2226 179.3938 -0.4988 -0.5739 179.5335 -179.201 2.0315 0.7632 -178.0042 0.0241 -179.8519 179.9143 0.0383 -0.4088 -179.8354 178.395 -1.0316 -179.9045 0.332 -0.0281 -179.7916 -179.9015 -0.1384 -0.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2390655158 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439900461 0.000000 8.644629 0.000000 5.907673 2.765369 0.000000 7.055532 2.844206 2.356065 0.000000 7.323467 4.021021 3.489408 1.361297 0.000000 7.989043 4.160355 4.195297 2.189797 2.264101 0.000000 8.495611 2.484616 3.075751 3.886515 4.734232 5.870228 0.000000 8.166512 1.427251 2.400826 2.467305 3.414468 4.334163 1.557797 0.000000 6.786608 2.380841 1.405379 1.462033 2.451015 3.619106 2.623338 1.534937 0.000000 10.035333 2.979696 4.486291 4.932157 5.703687 6.672167 1.543342 2.491625 3.909088 0.000000 8.239749 3.814961 3.617512 4.315228 4.813132 6.441665 1.539845 2.535011 3.023969 2.505449 0.000000 8.042963 2.959223 2.989822 4.598258 5.655087 6.538069 1.538601 2.572556 3.248837 2.506366 2.522696 0.000000 7.484489 2.991469 2.993954 1.352420 2.219420 1.320920 4.744196 3.240309 2.549215 5.630824 5.454308 5.276758 0.000000 4.534803 4.126678 1.377306 3.036774 3.865847 4.644264 4.224228 3.684840 2.405723 5.717209 4.413781 3.997191 3.652607 0.000000 7.858359 4.593488 4.349330 2.090121 1.322187 1.362519 5.793291 4.338587 3.492360 6.643942 6.048617 6.659801 2.100001 4.681463 0.000000 4.021318 4.911960 2.337536 4.312159 5.223251 5.720520 4.987974 4.689721 3.638977 6.447831 5.272850 4.329424 4.696856 1.396851 5.934506 0.000000 4.031048 5.020127 2.457937 3.136312 3.465969 4.567737 5.010667 4.364389 2.875461 6.503953 4.864674 5.079159 3.902467 1.395182 4.282213 2.421431 0.000000 2.731258 6.274542 3.626108 5.348369 6.060570 6.576954 6.252658 5.986639 4.812481 7.744699 6.341544 5.588293 5.719638 2.414369 6.709636 1.388072 2.798909 0.000000 2.728856 6.363502 3.705259 4.459236 4.637292 5.608802 6.272765 5.738728 4.267109 7.794443 6.007410 6.187741 5.092411 2.409614 5.310021 2.784334 1.396158 2.418093 0.000000 1.760175 6.888245 4.148071 5.399149 5.807740 6.521443 6.797794 6.418279 5.054129 8.332451 6.650537 6.395689 5.878891 2.774630 6.434283 2.401541 2.411277 1.393786 1.387969 0.000000 8.842048 2.075656 3.294614 2.582204 3.150799 4.250286 2.154721 1.099289 2.092270 2.630036 2.758260 3.490826 3.412199 4.469153 4.049022 5.608827 4.891725 6.846309 6.276611 7.120894 0.000000 6.591566 3.327452 2.076007 2.037972 2.446789 4.187667 2.838518 2.156360 1.091326 4.168183 2.639182 3.613741 3.340291 2.618939 3.707330 3.923712 2.672826 4.918624 3.994398 4.936233 2.408983 0.000000 10.473574 3.984590 5.209065 5.900083 6.643453 7.722869 2.178142 3.459312 4.760269 1.092924 2.732778 2.751628 6.657986 6.344586 7.650235 6.955126 7.148443 8.198328 8.365206 8.824375 3.636486 4.892540 0.000000 10.426955 2.691598 4.695350 5.143846 6.058770 6.661219 2.194518 2.768825 4.259949 1.093799 3.474677 2.744930 5.592676 6.011255 6.843750 6.641189 6.932073 7.993904 8.240530 8.698778 3.018294 4.755579 1.758501 0.000000 10.534307 3.335962 4.985462 4.938963 5.492599 6.557479 2.196451 2.719958 4.122764 1.095287 2.768457 3.477177 5.677624 6.205702 6.396341 7.102880 6.813724 8.379918 8.140009 8.830088 2.389454 4.267591 1.766813 1.777508 0.000000 7.210206 4.167443 3.170413 4.140234 4.604324 6.326030 2.195675 2.881652 2.801411 3.474793 1.093089 2.742035 5.343897 3.667795 5.886457 4.504216 4.011552 5.447635 5.047404 5.670707 3.268668 2.213959 3.715281 4.342585 3.806520 0.000000 8.718937 4.097621 4.140571 4.239009 4.460619 6.255198 2.195916 2.729340 3.206187 2.807887 1.095236 3.489312 5.439632 4.927936 5.690365 5.967336 5.145410 7.003308 6.319607 7.146061 2.505349 2.663471 3.152282 3.820730 2.624992 1.774286 0.000000 8.838251 4.636369 4.521143 5.401380 5.895943 7.524246 2.171056 3.483704 4.081282 2.688973 1.093134 2.800021 6.514640 5.252975 7.135799 5.945599 5.746013 6.957468 6.788047 7.323639 3.702065 3.696925 2.457501 3.702272 3.031924 1.758517 1.765902 0.000000 8.382690 2.580406 3.136468 4.695875 5.896175 6.397097 2.178629 2.763055 3.538169 2.802516 3.477155 1.091410 5.100552 4.250442 6.737106 4.456323 5.469383 5.779868 6.593644 6.717649 3.740236 4.171081 3.182723 2.597383 3.800663 3.735586 4.335746 3.813922 0.000000 6.987876 3.400185 2.431033 4.426990 5.468087 6.417817 2.189371 2.907801 3.035717 3.470699 2.739068 1.089418 5.157926 3.156072 6.503579 3.360131 4.265986 4.556658 5.259270 5.372698 3.896506 3.305707 3.725997 3.782827 4.340925 2.505181 3.745316 3.112641 1.763649 0.000000 8.661261 3.923634 4.019744 5.641409 6.632657 7.610275 2.166448 3.509373 4.260847 2.677744 2.802971 1.094045 6.359928 4.902028 7.683975 5.099654 5.946837 6.259855 6.967237 7.095975 4.295132 4.480695 2.466501 2.979658 3.706076 3.122252 3.819062 2.637093 1.773746 1.769738 0.000000 9.599968 0.960617 3.713558 3.504896 4.533506 4.575439 2.812762 1.963637 3.179713 2.785744 4.178469 3.449751 3.562280 5.077227 5.012192 5.865235 5.923272 7.231960 7.283650 7.842711 2.215408 4.028274 3.817882 2.286427 2.986771 4.727653 4.339680 4.905882 3.019501 4.095401 4.264135 0.000000 7.628758 2.657043 2.933104 2.133324 3.241653 2.154025 4.730927 3.324487 2.874055 5.561153 5.681501 5.009186 1.076957 3.709934 3.158068 4.501673 4.290463 5.607935 5.444257 6.004835 3.732845 3.854473 6.568931 5.345077 5.767197 5.612057 5.836386 6.680254 4.628323 4.929198 6.091577 3.251786 0.000000 8.372894 5.613333 5.368053 3.131185 2.100372 2.153672 6.720219 5.302683 4.476930 7.516170 6.848690 7.663264 3.140855 5.590411 1.079315 6.845993 5.004411 7.508281 5.883596 7.080469 4.888964 4.540709 8.510020 7.758197 7.165699 6.681220 6.374436 7.919437 7.782927 7.503591 8.664749 5.963586 4.171175 0.000000 4.886755 4.661372 2.515237 4.699625 5.787841 6.097691 4.820435 4.659250 3.915024 6.167686 5.345230 3.896889 4.954275 2.140537 6.473225 1.082935 3.393337 2.155685 3.867080 3.391932 5.682964 4.381403 6.625920 6.226334 6.941441 4.722858 6.154417 5.930522 3.835841 3.001761 4.613924 5.574279 4.541532 7.454164 0.000000 4.867700 4.914849 2.760624 2.615675 2.584254 4.043162 4.923794 4.123318 2.618707 6.332593 4.671023 5.315126 3.561050 2.169065 3.488719 3.411773 1.081335 3.879761 2.138974 3.382368 4.417043 2.214900 7.041202 6.823632 6.469924 3.916140 4.721247 5.629712 5.753635 4.658651 6.206101 5.736061 4.194920 4.127131 4.298010 0.000000 2.867478 7.008381 4.486991 6.331709 7.106637 7.492087 6.984198 6.826005 5.758218 8.432765 7.132949 6.132351 6.610862 3.398327 7.716608 2.150006 3.881221 1.082331 3.396735 2.151505 7.746309 5.917562 8.817445 8.621710 9.149784 6.259353 7.876244 7.657120 6.248172 5.100701 6.704525 7.952272 6.381875 8.525748 2.494585 4.961981 0.000000 2.864944 7.147631 4.599442 4.959882 4.845523 5.928694 7.017455 6.437087 4.936580 8.514817 6.603083 7.081292 5.624003 3.391797 5.446825 3.866655 2.151109 3.397303 1.082359 2.145734 6.836937 4.518542 9.093113 9.024437 8.758357 5.636583 6.776397 7.386227 7.543331 6.186256 7.847203 8.033906 6.121029 5.835645 4.949408 2.457423 4.287795 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406516 0.1862806 0.1472748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.47D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.18D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 571 571 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51014123351 -1319.51014123 1 1.314848787051e+03 -6.531206431915e+03 2.178652428161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246048995 LenY= 4245716643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11752 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= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.62% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 2.05D+02 7.68D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 5.28D+01 1.47D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 4.88D-01 5.29D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.30D-03 4.13D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 5.72D-06 2.27D-04. 97 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 8.97D-09 1.05D-05. 40 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 1.10D-11 2.62D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.21D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 710 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.181 3.788 197.207 -4.747 13.666 170.221 320.787 7.682 284.760 -11.617 32.610 291.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69573.900S Wed Sep 1 04:57:02 2021 1.41911390e+00 -1.12764533e+00 3.37443935e-01 2.43181429e+02 3.78833726e+00 1.97207432e+02 -4.74657360e+00 1.36656336e+01 1.70221111e+02 -0.5880 -0.0010 -0.0009 -0.0008 2.0163 3.5620 20.2774 31.7577 45.4709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2659 31.7379 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0.000000989 0.000000441 0.000002000 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/gas/CONF21/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 triadimenol_RS CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2390655158 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439900461 0.000000 8.644629 0.000000 5.907673 2.765369 0.000000 7.055532 2.844206 2.356065 0.000000 7.323467 4.021021 3.489408 1.361297 0.000000 7.989043 4.160355 4.195297 2.189797 2.264101 0.000000 8.495611 2.484616 3.075751 3.886515 4.734232 5.870228 0.000000 8.166512 1.427251 2.400826 2.467305 3.414468 4.334163 1.557797 0.000000 6.786608 2.380841 1.405379 1.462033 2.451015 3.619106 2.623338 1.534937 0.000000 10.035333 2.979696 4.486291 4.932157 5.703687 6.672167 1.543342 2.491625 3.909088 0.000000 8.239749 3.814961 3.617512 4.315228 4.813132 6.441665 1.539845 2.535011 3.023969 2.505449 0.000000 8.042963 2.959223 2.989822 4.598258 5.655087 6.538069 1.538601 2.572556 3.248837 2.506366 2.522696 0.000000 7.484489 2.991469 2.993954 1.352420 2.219420 1.320920 4.744196 3.240309 2.549215 5.630824 5.454308 5.276758 0.000000 4.534803 4.126678 1.377306 3.036774 3.865847 4.644264 4.224228 3.684840 2.405723 5.717209 4.413781 3.997191 3.652607 0.000000 7.858359 4.593488 4.349330 2.090121 1.322187 1.362519 5.793291 4.338587 3.492360 6.643942 6.048617 6.659801 2.100001 4.681463 0.000000 4.021318 4.911960 2.337536 4.312159 5.223251 5.720520 4.987974 4.689721 3.638977 6.447831 5.272850 4.329424 4.696856 1.396851 5.934506 0.000000 4.031048 5.020127 2.457937 3.136312 3.465969 4.567737 5.010667 4.364389 2.875461 6.503953 4.864674 5.079159 3.902467 1.395182 4.282213 2.421431 0.000000 2.731258 6.274542 3.626108 5.348369 6.060570 6.576954 6.252658 5.986639 4.812481 7.744699 6.341544 5.588293 5.719638 2.414369 6.709636 1.388072 2.798909 0.000000 2.728856 6.363502 3.705259 4.459236 4.637292 5.608802 6.272765 5.738728 4.267109 7.794443 6.007410 6.187741 5.092411 2.409614 5.310021 2.784334 1.396158 2.418093 0.000000 1.760175 6.888245 4.148071 5.399149 5.807740 6.521443 6.797794 6.418279 5.054129 8.332451 6.650537 6.395689 5.878891 2.774630 6.434283 2.401541 2.411277 1.393786 1.387969 0.000000 8.842048 2.075656 3.294614 2.582204 3.150799 4.250286 2.154721 1.099289 2.092270 2.630036 2.758260 3.490826 3.412199 4.469153 4.049022 5.608827 4.891725 6.846309 6.276611 7.120894 0.000000 6.591566 3.327452 2.076007 2.037972 2.446789 4.187667 2.838518 2.156360 1.091326 4.168183 2.639182 3.613741 3.340291 2.618939 3.707330 3.923712 2.672826 4.918624 3.994398 4.936233 2.408983 0.000000 10.473574 3.984590 5.209065 5.900083 6.643453 7.722869 2.178142 3.459312 4.760269 1.092924 2.732778 2.751628 6.657986 6.344586 7.650235 6.955126 7.148443 8.198328 8.365206 8.824375 3.636486 4.892540 0.000000 10.426955 2.691598 4.695350 5.143846 6.058770 6.661219 2.194518 2.768825 4.259949 1.093799 3.474677 2.744930 5.592676 6.011255 6.843750 6.641189 6.932073 7.993904 8.240530 8.698778 3.018294 4.755579 1.758501 0.000000 10.534307 3.335962 4.985462 4.938963 5.492599 6.557479 2.196451 2.719958 4.122764 1.095287 2.768457 3.477177 5.677624 6.205702 6.396341 7.102880 6.813724 8.379918 8.140009 8.830088 2.389454 4.267591 1.766813 1.777508 0.000000 7.210206 4.167443 3.170413 4.140234 4.604324 6.326030 2.195675 2.881652 2.801411 3.474793 1.093089 2.742035 5.343897 3.667795 5.886457 4.504216 4.011552 5.447635 5.047404 5.670707 3.268668 2.213959 3.715281 4.342585 3.806520 0.000000 8.718937 4.097621 4.140571 4.239009 4.460619 6.255198 2.195916 2.729340 3.206187 2.807887 1.095236 3.489312 5.439632 4.927936 5.690365 5.967336 5.145410 7.003308 6.319607 7.146061 2.505349 2.663471 3.152282 3.820730 2.624992 1.774286 0.000000 8.838251 4.636369 4.521143 5.401380 5.895943 7.524246 2.171056 3.483704 4.081282 2.688973 1.093134 2.800021 6.514640 5.252975 7.135799 5.945599 5.746013 6.957468 6.788047 7.323639 3.702065 3.696925 2.457501 3.702272 3.031924 1.758517 1.765902 0.000000 8.382690 2.580406 3.136468 4.695875 5.896175 6.397097 2.178629 2.763055 3.538169 2.802516 3.477155 1.091410 5.100552 4.250442 6.737106 4.456323 5.469383 5.779868 6.593644 6.717649 3.740236 4.171081 3.182723 2.597383 3.800663 3.735586 4.335746 3.813922 0.000000 6.987876 3.400185 2.431033 4.426990 5.468087 6.417817 2.189371 2.907801 3.035717 3.470699 2.739068 1.089418 5.157926 3.156072 6.503579 3.360131 4.265986 4.556658 5.259270 5.372698 3.896506 3.305707 3.725997 3.782827 4.340925 2.505181 3.745316 3.112641 1.763649 0.000000 8.661261 3.923634 4.019744 5.641409 6.632657 7.610275 2.166448 3.509373 4.260847 2.677744 2.802971 1.094045 6.359928 4.902028 7.683975 5.099654 5.946837 6.259855 6.967237 7.095975 4.295132 4.480695 2.466501 2.979658 3.706076 3.122252 3.819062 2.637093 1.773746 1.769738 0.000000 9.599968 0.960617 3.713558 3.504896 4.533506 4.575439 2.812762 1.963637 3.179713 2.785744 4.178469 3.449751 3.562280 5.077227 5.012192 5.865235 5.923272 7.231960 7.283650 7.842711 2.215408 4.028274 3.817882 2.286427 2.986771 4.727653 4.339680 4.905882 3.019501 4.095401 4.264135 0.000000 7.628758 2.657043 2.933104 2.133324 3.241653 2.154025 4.730927 3.324487 2.874055 5.561153 5.681501 5.009186 1.076957 3.709934 3.158068 4.501673 4.290463 5.607935 5.444257 6.004835 3.732845 3.854473 6.568931 5.345077 5.767197 5.612057 5.836386 6.680254 4.628323 4.929198 6.091577 3.251786 0.000000 8.372894 5.613333 5.368053 3.131185 2.100372 2.153672 6.720219 5.302683 4.476930 7.516170 6.848690 7.663264 3.140855 5.590411 1.079315 6.845993 5.004411 7.508281 5.883596 7.080469 4.888964 4.540709 8.510020 7.758197 7.165699 6.681220 6.374436 7.919437 7.782927 7.503591 8.664749 5.963586 4.171175 0.000000 4.886755 4.661372 2.515237 4.699625 5.787841 6.097691 4.820435 4.659250 3.915024 6.167686 5.345230 3.896889 4.954275 2.140537 6.473225 1.082935 3.393337 2.155685 3.867080 3.391932 5.682964 4.381403 6.625920 6.226334 6.941441 4.722858 6.154417 5.930522 3.835841 3.001761 4.613924 5.574279 4.541532 7.454164 0.000000 4.867700 4.914849 2.760624 2.615675 2.584254 4.043162 4.923794 4.123318 2.618707 6.332593 4.671023 5.315126 3.561050 2.169065 3.488719 3.411773 1.081335 3.879761 2.138974 3.382368 4.417043 2.214900 7.041202 6.823632 6.469924 3.916140 4.721247 5.629712 5.753635 4.658651 6.206101 5.736061 4.194920 4.127131 4.298010 0.000000 2.867478 7.008381 4.486991 6.331709 7.106637 7.492087 6.984198 6.826005 5.758218 8.432765 7.132949 6.132351 6.610862 3.398327 7.716608 2.150006 3.881221 1.082331 3.396735 2.151505 7.746309 5.917562 8.817445 8.621710 9.149784 6.259353 7.876244 7.657120 6.248172 5.100701 6.704525 7.952272 6.381875 8.525748 2.494585 4.961981 0.000000 2.864944 7.147631 4.599442 4.959882 4.845523 5.928694 7.017455 6.437087 4.936580 8.514817 6.603083 7.081292 5.624003 3.391797 5.446825 3.866655 2.151109 3.397303 1.082359 2.145734 6.836937 4.518542 9.093113 9.024437 8.758357 5.636583 6.776397 7.386227 7.543331 6.186256 7.847203 8.033906 6.121029 5.835645 4.949408 2.457423 4.287795 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406516 0.1862806 0.1472748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.47D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.18D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 571 571 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51014123343 -1319.51014123353 -0.000000000105 -1319.51014123344 0.000000000097 -1319.51014123 3 1.314848786156e+03 -6.531206430729e+03 2.178652427870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246048995 LenY= 4245716643 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. PT1285.700S Wed Sep 1 04:58:00 2021 GINC-BELVIS16 PAULAPLA 01-Sep-2021 0 Wavefunction triadimenol_RS CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5101412 RMSD=7.377e-10 Dipole=1.4011827,-1.1312971,0.3952047 Quadrupole=3.1840006,-5.1057839,1.9217832,-3.8327318,1.1124977,4.0923974 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4310794712 -0.6881161344 -0.1506751338 0 3.1248399045 0.044952664 -1.1448904749 0 0.453109083 -0.419383999 -0.6031209907 0 1.2136739575 1.6563357609 0.2117222664 0 1.026148086 2.4452434567 1.3051519142 0 1.2298772255 3.7032109357 -0.566255437 0 2.9653741224 -1.8000559858 0.5115600159 0 2.7194067199 -0.2979798219 0.1798989174 0 1.2782370295 0.2022583144 0.3496719249 0 4.493760368 -2.0143055525 0.5176680442 0 2.4159169632 -2.1225562922 1.9134201589 0 2.3363130878 -2.7404610084 -0.5311351718 0 1.333517617 2.4274951991 -0.892809237 0 -0.9130346943 -0.4148045082 -0.4281883311 0 1.0478100772 3.6599169218 0.7833505713 0 -1.624397313 -1.1928782823 -1.3445706078 0 -1.5875221337 0.2915254704 0.5681535689 0 -3.0074322264 -1.2783595289 -1.26302296 0 -2.9782837629 0.2002743523 0.6500804056 0 -3.6775618883 -0.5807373823 -0.2595841865 0 3.2923025987 0.2922760154 0.9091626639 0 0.945741748 0.0006194659 1.3693689082 0 4.7301505235 -3.045783233 0.7909010964 0 4.9274834064 -1.8366810455 -0.4706289157 0 4.9896364067 -1.3567455467 1.2397313906 0 1.3232001953 -2.1058933124 1.9365926468 0 2.7874877868 -1.420004875 2.6670103193 0 2.7284881882 -3.1258885146 2.2143631546 0 2.6437378872 -2.4592466906 -1.5398890701 0 1.2478996182 -2.7141567952 -0.4924560724 0 2.6619025844 -3.7677688104 -0.3425520731 0 4.0770522789 0.1709541466 -1.1590445255 0 1.4930593592 2.0113464546 -1.8732194036 0 0.9229819507 4.5412053076 1.3938169687 0 -1.0773466108 -1.7251113467 -2.1128231147 0 -1.0641106789 0.9260477011 1.2700850762 0 -3.5628613686 -1.8818227938 -1.9692608521 0 -3.5105150064 0.7466999626 1.417967483 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/gas/CONF21/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 triadimenol_RS CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.2390655158 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439900461 0.000000 8.644629 0.000000 5.907673 2.765369 0.000000 7.055532 2.844206 2.356065 0.000000 7.323467 4.021021 3.489408 1.361297 0.000000 7.989043 4.160355 4.195297 2.189797 2.264101 0.000000 8.495611 2.484616 3.075751 3.886515 4.734232 5.870228 0.000000 8.166512 1.427251 2.400826 2.467305 3.414468 4.334163 1.557797 0.000000 6.786608 2.380841 1.405379 1.462033 2.451015 3.619106 2.623338 1.534937 0.000000 10.035333 2.979696 4.486291 4.932157 5.703687 6.672167 1.543342 2.491625 3.909088 0.000000 8.239749 3.814961 3.617512 4.315228 4.813132 6.441665 1.539845 2.535011 3.023969 2.505449 0.000000 8.042963 2.959223 2.989822 4.598258 5.655087 6.538069 1.538601 2.572556 3.248837 2.506366 2.522696 0.000000 7.484489 2.991469 2.993954 1.352420 2.219420 1.320920 4.744196 3.240309 2.549215 5.630824 5.454308 5.276758 0.000000 4.534803 4.126678 1.377306 3.036774 3.865847 4.644264 4.224228 3.684840 2.405723 5.717209 4.413781 3.997191 3.652607 0.000000 7.858359 4.593488 4.349330 2.090121 1.322187 1.362519 5.793291 4.338587 3.492360 6.643942 6.048617 6.659801 2.100001 4.681463 0.000000 4.021318 4.911960 2.337536 4.312159 5.223251 5.720520 4.987974 4.689721 3.638977 6.447831 5.272850 4.329424 4.696856 1.396851 5.934506 0.000000 4.031048 5.020127 2.457937 3.136312 3.465969 4.567737 5.010667 4.364389 2.875461 6.503953 4.864674 5.079159 3.902467 1.395182 4.282213 2.421431 0.000000 2.731258 6.274542 3.626108 5.348369 6.060570 6.576954 6.252658 5.986639 4.812481 7.744699 6.341544 5.588293 5.719638 2.414369 6.709636 1.388072 2.798909 0.000000 2.728856 6.363502 3.705259 4.459236 4.637292 5.608802 6.272765 5.738728 4.267109 7.794443 6.007410 6.187741 5.092411 2.409614 5.310021 2.784334 1.396158 2.418093 0.000000 1.760175 6.888245 4.148071 5.399149 5.807740 6.521443 6.797794 6.418279 5.054129 8.332451 6.650537 6.395689 5.878891 2.774630 6.434283 2.401541 2.411277 1.393786 1.387969 0.000000 8.842048 2.075656 3.294614 2.582204 3.150799 4.250286 2.154721 1.099289 2.092270 2.630036 2.758260 3.490826 3.412199 4.469153 4.049022 5.608827 4.891725 6.846309 6.276611 7.120894 0.000000 6.591566 3.327452 2.076007 2.037972 2.446789 4.187667 2.838518 2.156360 1.091326 4.168183 2.639182 3.613741 3.340291 2.618939 3.707330 3.923712 2.672826 4.918624 3.994398 4.936233 2.408983 0.000000 10.473574 3.984590 5.209065 5.900083 6.643453 7.722869 2.178142 3.459312 4.760269 1.092924 2.732778 2.751628 6.657986 6.344586 7.650235 6.955126 7.148443 8.198328 8.365206 8.824375 3.636486 4.892540 0.000000 10.426955 2.691598 4.695350 5.143846 6.058770 6.661219 2.194518 2.768825 4.259949 1.093799 3.474677 2.744930 5.592676 6.011255 6.843750 6.641189 6.932073 7.993904 8.240530 8.698778 3.018294 4.755579 1.758501 0.000000 10.534307 3.335962 4.985462 4.938963 5.492599 6.557479 2.196451 2.719958 4.122764 1.095287 2.768457 3.477177 5.677624 6.205702 6.396341 7.102880 6.813724 8.379918 8.140009 8.830088 2.389454 4.267591 1.766813 1.777508 0.000000 7.210206 4.167443 3.170413 4.140234 4.604324 6.326030 2.195675 2.881652 2.801411 3.474793 1.093089 2.742035 5.343897 3.667795 5.886457 4.504216 4.011552 5.447635 5.047404 5.670707 3.268668 2.213959 3.715281 4.342585 3.806520 0.000000 8.718937 4.097621 4.140571 4.239009 4.460619 6.255198 2.195916 2.729340 3.206187 2.807887 1.095236 3.489312 5.439632 4.927936 5.690365 5.967336 5.145410 7.003308 6.319607 7.146061 2.505349 2.663471 3.152282 3.820730 2.624992 1.774286 0.000000 8.838251 4.636369 4.521143 5.401380 5.895943 7.524246 2.171056 3.483704 4.081282 2.688973 1.093134 2.800021 6.514640 5.252975 7.135799 5.945599 5.746013 6.957468 6.788047 7.323639 3.702065 3.696925 2.457501 3.702272 3.031924 1.758517 1.765902 0.000000 8.382690 2.580406 3.136468 4.695875 5.896175 6.397097 2.178629 2.763055 3.538169 2.802516 3.477155 1.091410 5.100552 4.250442 6.737106 4.456323 5.469383 5.779868 6.593644 6.717649 3.740236 4.171081 3.182723 2.597383 3.800663 3.735586 4.335746 3.813922 0.000000 6.987876 3.400185 2.431033 4.426990 5.468087 6.417817 2.189371 2.907801 3.035717 3.470699 2.739068 1.089418 5.157926 3.156072 6.503579 3.360131 4.265986 4.556658 5.259270 5.372698 3.896506 3.305707 3.725997 3.782827 4.340925 2.505181 3.745316 3.112641 1.763649 0.000000 8.661261 3.923634 4.019744 5.641409 6.632657 7.610275 2.166448 3.509373 4.260847 2.677744 2.802971 1.094045 6.359928 4.902028 7.683975 5.099654 5.946837 6.259855 6.967237 7.095975 4.295132 4.480695 2.466501 2.979658 3.706076 3.122252 3.819062 2.637093 1.773746 1.769738 0.000000 9.599968 0.960617 3.713558 3.504896 4.533506 4.575439 2.812762 1.963637 3.179713 2.785744 4.178469 3.449751 3.562280 5.077227 5.012192 5.865235 5.923272 7.231960 7.283650 7.842711 2.215408 4.028274 3.817882 2.286427 2.986771 4.727653 4.339680 4.905882 3.019501 4.095401 4.264135 0.000000 7.628758 2.657043 2.933104 2.133324 3.241653 2.154025 4.730927 3.324487 2.874055 5.561153 5.681501 5.009186 1.076957 3.709934 3.158068 4.501673 4.290463 5.607935 5.444257 6.004835 3.732845 3.854473 6.568931 5.345077 5.767197 5.612057 5.836386 6.680254 4.628323 4.929198 6.091577 3.251786 0.000000 8.372894 5.613333 5.368053 3.131185 2.100372 2.153672 6.720219 5.302683 4.476930 7.516170 6.848690 7.663264 3.140855 5.590411 1.079315 6.845993 5.004411 7.508281 5.883596 7.080469 4.888964 4.540709 8.510020 7.758197 7.165699 6.681220 6.374436 7.919437 7.782927 7.503591 8.664749 5.963586 4.171175 0.000000 4.886755 4.661372 2.515237 4.699625 5.787841 6.097691 4.820435 4.659250 3.915024 6.167686 5.345230 3.896889 4.954275 2.140537 6.473225 1.082935 3.393337 2.155685 3.867080 3.391932 5.682964 4.381403 6.625920 6.226334 6.941441 4.722858 6.154417 5.930522 3.835841 3.001761 4.613924 5.574279 4.541532 7.454164 0.000000 4.867700 4.914849 2.760624 2.615675 2.584254 4.043162 4.923794 4.123318 2.618707 6.332593 4.671023 5.315126 3.561050 2.169065 3.488719 3.411773 1.081335 3.879761 2.138974 3.382368 4.417043 2.214900 7.041202 6.823632 6.469924 3.916140 4.721247 5.629712 5.753635 4.658651 6.206101 5.736061 4.194920 4.127131 4.298010 0.000000 2.867478 7.008381 4.486991 6.331709 7.106637 7.492087 6.984198 6.826005 5.758218 8.432765 7.132949 6.132351 6.610862 3.398327 7.716608 2.150006 3.881221 1.082331 3.396735 2.151505 7.746309 5.917562 8.817445 8.621710 9.149784 6.259353 7.876244 7.657120 6.248172 5.100701 6.704525 7.952272 6.381875 8.525748 2.494585 4.961981 0.000000 2.864944 7.147631 4.599442 4.959882 4.845523 5.928694 7.017455 6.437087 4.936580 8.514817 6.603083 7.081292 5.624003 3.391797 5.446825 3.866655 2.151109 3.397303 1.082359 2.145734 6.836937 4.518542 9.093113 9.024437 8.758357 5.636583 6.776397 7.386227 7.543331 6.186256 7.847203 8.033906 6.121029 5.835645 4.949408 2.457423 4.287795 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406516 0.1862806 0.1472748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 556 RedAO= T EigKep= 1.47D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.18D-07 NBFU= 554 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 572 571 571 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51014123343 -1319.51014123347 -0.000000000037 -1319.51014123331 0.000000000155 -1319.51014123 3 1.314848786156e+03 -6.531206430729e+03 2.178652427870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246048995 LenY= 4245716643 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 4.8572 255.26 0.0230 0.000 76 80 -0.14942 77 80 0.21277 78 79 0.65026 -1319.33164352 2 Singlet-A 5.3994 229.63 0.0011 0.000 78 80 -0.16318 78 81 0.61204 78 82 0.30087 3 Singlet-A 5.5530 223.27 0.1930 0.000 76 79 0.12428 77 79 -0.22329 78 80 0.61100 78 81 0.20405 4 Singlet-A 5.6122 220.92 0.0050 0.000 78 80 0.14265 78 81 -0.24294 78 82 0.56182 78 83 -0.27021 78 84 0.13286 5 Singlet-A 5.7875 214.23 0.0004 0.000 78 81 -0.12454 78 82 0.27488 78 83 0.47538 78 84 -0.30751 78 86 -0.25106 6 Singlet-A 5.9968 206.75 0.0008 0.000 75 79 -0.12550 75 81 0.39012 75 82 0.36127 76 79 0.29456 77 79 0.25108 7 Singlet-A 6.0173 206.05 0.0129 0.000 75 81 -0.24421 75 82 -0.22415 76 79 0.45750 77 79 0.36138 8 Singlet-A 6.0531 204.83 0.0072 0.000 75 81 -0.11414 78 83 0.40019 78 84 0.27471 78 85 -0.13911 78 86 0.44662 9 Singlet-A 6.2405 198.68 0.0044 0.000 78 83 0.10830 78 84 0.49804 78 85 -0.11912 78 86 -0.44201 78 87 -0.10773 78 88 -0.10078 10 Singlet-A 6.3254 196.01 0.0104 0.000 75 79 0.66808 75 81 0.12410 PT30562.500S Wed Sep 1 05:19:17 2021 GINC-BELVIS16 PAULAPLA 01-Sep-2021 0 Electronic spectrum triadimenol_RS CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5101412 RMSD=7.351e-10 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4310794712 -0.6881161344 -0.1506751338 0 3.1248399045 0.044952664 -1.1448904749 0 0.453109083 -0.419383999 -0.6031209907 0 1.2136739575 1.6563357609 0.2117222664 0 1.026148086 2.4452434567 1.3051519142 0 1.2298772255 3.7032109357 -0.566255437 0 2.9653741224 -1.8000559858 0.5115600159 0 2.7194067199 -0.2979798219 0.1798989174 0 1.2782370295 0.2022583144 0.3496719249 0 4.493760368 -2.0143055525 0.5176680442 0 2.4159169632 -2.1225562922 1.9134201589 0 2.3363130878 -2.7404610084 -0.5311351718 0 1.333517617 2.4274951991 -0.892809237 0 -0.9130346943 -0.4148045082 -0.4281883311 0 1.0478100772 3.6599169218 0.7833505713 0 -1.624397313 -1.1928782823 -1.3445706078 0 -1.5875221337 0.2915254704 0.5681535689 0 -3.0074322264 -1.2783595289 -1.26302296 0 -2.9782837629 0.2002743523 0.6500804056 0 -3.6775618883 -0.5807373823 -0.2595841865 0 3.2923025987 0.2922760154 0.9091626639 0 0.945741748 0.0006194659 1.3693689082 0 4.7301505235 -3.045783233 0.7909010964 0 4.9274834064 -1.8366810455 -0.4706289157 0 4.9896364067 -1.3567455467 1.2397313906 0 1.3232001953 -2.1058933124 1.9365926468 0 2.7874877868 -1.420004875 2.6670103193 0 2.7284881882 -3.1258885146 2.2143631546 0 2.6437378872 -2.4592466906 -1.5398890701 0 1.2478996182 -2.7141567952 -0.4924560724 0 2.6619025844 -3.7677688104 -0.3425520731 0 4.0770522789 0.1709541466 -1.1590445255 0 1.4930593592 2.0113464546 -1.8732194036 0 0.9229819507 4.5412053076 1.3938169687 0 -1.0773466108 -1.7251113467 -2.1128231147 0 -1.0641106789 0.9260477011 1.2700850762 0 -3.5628613686 -1.8818227938 -1.9692608521 0 -3.5105150064 0.7466999626 1.417967483 Gaussian 16 1-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/gas/CONF21/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 triadimenol_RS CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1718.2390655158 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439900461 0.000000 8.644629 0.000000 5.907673 2.765369 0.000000 7.055532 2.844206 2.356065 0.000000 7.323467 4.021021 3.489408 1.361297 0.000000 7.989043 4.160355 4.195297 2.189797 2.264101 0.000000 8.495611 2.484616 3.075751 3.886515 4.734232 5.870228 0.000000 8.166512 1.427251 2.400826 2.467305 3.414468 4.334163 1.557797 0.000000 6.786608 2.380841 1.405379 1.462033 2.451015 3.619106 2.623338 1.534937 0.000000 10.035333 2.979696 4.486291 4.932157 5.703687 6.672167 1.543342 2.491625 3.909088 0.000000 8.239749 3.814961 3.617512 4.315228 4.813132 6.441665 1.539845 2.535011 3.023969 2.505449 0.000000 8.042963 2.959223 2.989822 4.598258 5.655087 6.538069 1.538601 2.572556 3.248837 2.506366 2.522696 0.000000 7.484489 2.991469 2.993954 1.352420 2.219420 1.320920 4.744196 3.240309 2.549215 5.630824 5.454308 5.276758 0.000000 4.534803 4.126678 1.377306 3.036774 3.865847 4.644264 4.224228 3.684840 2.405723 5.717209 4.413781 3.997191 3.652607 0.000000 7.858359 4.593488 4.349330 2.090121 1.322187 1.362519 5.793291 4.338587 3.492360 6.643942 6.048617 6.659801 2.100001 4.681463 0.000000 4.021318 4.911960 2.337536 4.312159 5.223251 5.720520 4.987974 4.689721 3.638977 6.447831 5.272850 4.329424 4.696856 1.396851 5.934506 0.000000 4.031048 5.020127 2.457937 3.136312 3.465969 4.567737 5.010667 4.364389 2.875461 6.503953 4.864674 5.079159 3.902467 1.395182 4.282213 2.421431 0.000000 2.731258 6.274542 3.626108 5.348369 6.060570 6.576954 6.252658 5.986639 4.812481 7.744699 6.341544 5.588293 5.719638 2.414369 6.709636 1.388072 2.798909 0.000000 2.728856 6.363502 3.705259 4.459236 4.637292 5.608802 6.272765 5.738728 4.267109 7.794443 6.007410 6.187741 5.092411 2.409614 5.310021 2.784334 1.396158 2.418093 0.000000 1.760175 6.888245 4.148071 5.399149 5.807740 6.521443 6.797794 6.418279 5.054129 8.332451 6.650537 6.395689 5.878891 2.774630 6.434283 2.401541 2.411277 1.393786 1.387969 0.000000 8.842048 2.075656 3.294614 2.582204 3.150799 4.250286 2.154721 1.099289 2.092270 2.630036 2.758260 3.490826 3.412199 4.469153 4.049022 5.608827 4.891725 6.846309 6.276611 7.120894 0.000000 6.591566 3.327452 2.076007 2.037972 2.446789 4.187667 2.838518 2.156360 1.091326 4.168183 2.639182 3.613741 3.340291 2.618939 3.707330 3.923712 2.672826 4.918624 3.994398 4.936233 2.408983 0.000000 10.473574 3.984590 5.209065 5.900083 6.643453 7.722869 2.178142 3.459312 4.760269 1.092924 2.732778 2.751628 6.657986 6.344586 7.650235 6.955126 7.148443 8.198328 8.365206 8.824375 3.636486 4.892540 0.000000 10.426955 2.691598 4.695350 5.143846 6.058770 6.661219 2.194518 2.768825 4.259949 1.093799 3.474677 2.744930 5.592676 6.011255 6.843750 6.641189 6.932073 7.993904 8.240530 8.698778 3.018294 4.755579 1.758501 0.000000 10.534307 3.335962 4.985462 4.938963 5.492599 6.557479 2.196451 2.719958 4.122764 1.095287 2.768457 3.477177 5.677624 6.205702 6.396341 7.102880 6.813724 8.379918 8.140009 8.830088 2.389454 4.267591 1.766813 1.777508 0.000000 7.210206 4.167443 3.170413 4.140234 4.604324 6.326030 2.195675 2.881652 2.801411 3.474793 1.093089 2.742035 5.343897 3.667795 5.886457 4.504216 4.011552 5.447635 5.047404 5.670707 3.268668 2.213959 3.715281 4.342585 3.806520 0.000000 8.718937 4.097621 4.140571 4.239009 4.460619 6.255198 2.195916 2.729340 3.206187 2.807887 1.095236 3.489312 5.439632 4.927936 5.690365 5.967336 5.145410 7.003308 6.319607 7.146061 2.505349 2.663471 3.152282 3.820730 2.624992 1.774286 0.000000 8.838251 4.636369 4.521143 5.401380 5.895943 7.524246 2.171056 3.483704 4.081282 2.688973 1.093134 2.800021 6.514640 5.252975 7.135799 5.945599 5.746013 6.957468 6.788047 7.323639 3.702065 3.696925 2.457501 3.702272 3.031924 1.758517 1.765902 0.000000 8.382690 2.580406 3.136468 4.695875 5.896175 6.397097 2.178629 2.763055 3.538169 2.802516 3.477155 1.091410 5.100552 4.250442 6.737106 4.456323 5.469383 5.779868 6.593644 6.717649 3.740236 4.171081 3.182723 2.597383 3.800663 3.735586 4.335746 3.813922 0.000000 6.987876 3.400185 2.431033 4.426990 5.468087 6.417817 2.189371 2.907801 3.035717 3.470699 2.739068 1.089418 5.157926 3.156072 6.503579 3.360131 4.265986 4.556658 5.259270 5.372698 3.896506 3.305707 3.725997 3.782827 4.340925 2.505181 3.745316 3.112641 1.763649 0.000000 8.661261 3.923634 4.019744 5.641409 6.632657 7.610275 2.166448 3.509373 4.260847 2.677744 2.802971 1.094045 6.359928 4.902028 7.683975 5.099654 5.946837 6.259855 6.967237 7.095975 4.295132 4.480695 2.466501 2.979658 3.706076 3.122252 3.819062 2.637093 1.773746 1.769738 0.000000 9.599968 0.960617 3.713558 3.504896 4.533506 4.575439 2.812762 1.963637 3.179713 2.785744 4.178469 3.449751 3.562280 5.077227 5.012192 5.865235 5.923272 7.231960 7.283650 7.842711 2.215408 4.028274 3.817882 2.286427 2.986771 4.727653 4.339680 4.905882 3.019501 4.095401 4.264135 0.000000 7.628758 2.657043 2.933104 2.133324 3.241653 2.154025 4.730927 3.324487 2.874055 5.561153 5.681501 5.009186 1.076957 3.709934 3.158068 4.501673 4.290463 5.607935 5.444257 6.004835 3.732845 3.854473 6.568931 5.345077 5.767197 5.612057 5.836386 6.680254 4.628323 4.929198 6.091577 3.251786 0.000000 8.372894 5.613333 5.368053 3.131185 2.100372 2.153672 6.720219 5.302683 4.476930 7.516170 6.848690 7.663264 3.140855 5.590411 1.079315 6.845993 5.004411 7.508281 5.883596 7.080469 4.888964 4.540709 8.510020 7.758197 7.165699 6.681220 6.374436 7.919437 7.782927 7.503591 8.664749 5.963586 4.171175 0.000000 4.886755 4.661372 2.515237 4.699625 5.787841 6.097691 4.820435 4.659250 3.915024 6.167686 5.345230 3.896889 4.954275 2.140537 6.473225 1.082935 3.393337 2.155685 3.867080 3.391932 5.682964 4.381403 6.625920 6.226334 6.941441 4.722858 6.154417 5.930522 3.835841 3.001761 4.613924 5.574279 4.541532 7.454164 0.000000 4.867700 4.914849 2.760624 2.615675 2.584254 4.043162 4.923794 4.123318 2.618707 6.332593 4.671023 5.315126 3.561050 2.169065 3.488719 3.411773 1.081335 3.879761 2.138974 3.382368 4.417043 2.214900 7.041202 6.823632 6.469924 3.916140 4.721247 5.629712 5.753635 4.658651 6.206101 5.736061 4.194920 4.127131 4.298010 0.000000 2.867478 7.008381 4.486991 6.331709 7.106637 7.492087 6.984198 6.826005 5.758218 8.432765 7.132949 6.132351 6.610862 3.398327 7.716608 2.150006 3.881221 1.082331 3.396735 2.151505 7.746309 5.917562 8.817445 8.621710 9.149784 6.259353 7.876244 7.657120 6.248172 5.100701 6.704525 7.952272 6.381875 8.525748 2.494585 4.961981 0.000000 2.864944 7.147631 4.599442 4.959882 4.845523 5.928694 7.017455 6.437087 4.936580 8.514817 6.603083 7.081292 5.624003 3.391797 5.446825 3.866655 2.151109 3.397303 1.082359 2.145734 6.836937 4.518542 9.093113 9.024437 8.758357 5.636583 6.776397 7.386227 7.543331 6.186256 7.847203 8.033906 6.121029 5.835645 4.949408 2.457423 4.287795 0.000000 C14H18ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4406516 0.1862806 0.1472748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 950 RedAO= T EigKep= 1.06D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.66D-07 NBFU= 947 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51520517929 -1319.57375143465 -0.058546255359 -1319.57366287839 0.000088556262 -1319.57407925819 -0.000416379804 -1319.57413453182 -0.000055273626 -1319.57413994917 -0.000005417351 -1319.57414082817 -0.000000878998 -1319.57414087765 -0.000000049487 -1319.57414088835 -0.000000010695 -1319.57414088885 -0.000000000504 -1319.57414088907 -0.000000000212 -1319.57414088911 -0.000000000043 -1319.57414089 12 1.314562342524e+03 -6.531301238104e+03 2.178969679222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244407455 LenY= 4243261485 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. PT28916.800S Wed Sep 1 05:39:26 2021 GINC-BELVIS16 PAULAPLA 01-Sep-2021 0 Single Point triadimenol_RS CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5741409 RMSD=5.524e-09 Dipole=1.3980005,-1.1168826,0.3570735 Quadrupole=2.910739,-4.9781653,2.0674263,-3.8423444,0.9765246,3.908464 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4310794712 -0.6881161344 -0.1506751338 0 3.1248399045 0.044952664 -1.1448904749 0 0.453109083 -0.419383999 -0.6031209907 0 1.2136739575 1.6563357609 0.2117222664 0 1.026148086 2.4452434567 1.3051519142 0 1.2298772255 3.7032109357 -0.566255437 0 2.9653741224 -1.8000559858 0.5115600159 0 2.7194067199 -0.2979798219 0.1798989174 0 1.2782370295 0.2022583144 0.3496719249 0 4.493760368 -2.0143055525 0.5176680442 0 2.4159169632 -2.1225562922 1.9134201589 0 2.3363130878 -2.7404610084 -0.5311351718 0 1.333517617 2.4274951991 -0.892809237 0 -0.9130346943 -0.4148045082 -0.4281883311 0 1.0478100772 3.6599169218 0.7833505713 0 -1.624397313 -1.1928782823 -1.3445706078 0 -1.5875221337 0.2915254704 0.5681535689 0 -3.0074322264 -1.2783595289 -1.26302296 0 -2.9782837629 0.2002743523 0.6500804056 0 -3.6775618883 -0.5807373823 -0.2595841865 0 3.2923025987 0.2922760154 0.9091626639 0 0.945741748 0.0006194659 1.3693689082 0 4.7301505235 -3.045783233 0.7909010964 0 4.9274834064 -1.8366810455 -0.4706289157 0 4.9896364067 -1.3567455467 1.2397313906 0 1.3232001953 -2.1058933124 1.9365926468 0 2.7874877868 -1.420004875 2.6670103193 0 2.7284881882 -3.1258885146 2.2143631546 0 2.6437378872 -2.4592466906 -1.5398890701 0 1.2478996182 -2.7141567952 -0.4924560724 0 2.6619025844 -3.7677688104 -0.3425520731 0 4.0770522789 0.1709541466 -1.1590445255 0 1.4930593592 2.0113464546 -1.8732194036 0 0.9229819507 4.5412053076 1.3938169687 0 -1.0773466108 -1.7251113467 -2.1128231147 0 -1.0641106789 0.9260477011 1.2700850762 0 -3.5628613686 -1.8818227938 -1.9692608521 0 -3.5105150064 0.7466999626 1.417967483