Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization difenoconazole_RR CONF52 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508523/Gau-29961.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508523/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF52/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF52 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7317 1.7268 1.3958 1.4182 1.3981 1.4119 1.3583 1.3652 1.3367 1.4357 1.3419 1.3103 1.3079 1.3506 1.5381 1.5246 1.5239 1.518 1.0923 1.0895 1.0887 1.0947 1.0917 1.3941 1.3917 1.0908 1.0895 1.0909 1.3851 1.3838 1.0804 1.386 1.0814 1.3877 1.0817 1.0786 1.0788 1.3862 1.389 1.3854 1.0819 1.3847 1.0824 1.3853 1.081 1.3865 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0161 109.4136 120.3146 121.7654 109.6325 128.3728 102.6381 102.5544 107.0732 108.7694 112.2666 109.5216 109.3809 109.7668 101.5529 112.1075 107.0231 114.0939 111.594 110.0164 111.5681 108.9878 108.2454 110.3006 109.5133 108.139 103.0642 110.8588 108.9599 112.1918 113.1283 108.5306 123.1898 119.9536 116.8478 111.9867 110.7081 110.1706 108.0037 107.9574 107.8734 121.9665 116.2385 121.7896 122.5322 118.8761 118.5862 119.7617 120.4111 119.8255 119.1081 119.7751 121.1142 116.4839 123.5213 119.956 110.2334 123.0503 126.7158 114.9376 121.7722 123.2877 117.5998 122.0415 120.2845 119.9615 119.7213 120.3151 119.7351 120.6283 119.6355 119.6782 120.0724 120.2482 119.8483 119.9734 120.1761 119.7987 119.7127 120.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -16.2194 -134.4859 103.8382 28.7534 -93.4398 145.8464 -4.971 112.8048 -126.8575 22.1527 -98.0698 142.5558 149.6731 -32.5986 135.1103 -48.0159 -175.5128 -0.5826 92.1097 -145.8477 -28.4542 -81.7959 40.2467 157.6402 0.6742 -179.58 175.1748 -5.0793 0.3246 -179.1208 -0.4366 179.8292 0.0631 179.499 55.0746 -66.2081 174.8933 -61.6358 177.0815 58.1829 178.2621 56.9794 -61.9192 47.3113 -133.8042 166.0192 -15.0963 -73.7931 105.0914 -30.3703 88.9328 -147.8738 90.4403 -150.2566 -27.0632 -144.0908 -24.7877 98.4057 65.5998 -54.9957 -174.2324 -49.137 -169.7326 71.0308 -175.4346 63.9698 -55.2668 0.0414 179.1691 -178.8753 0.2524 -179.6238 1.2414 -0.6701 -179.8049 179.5196 -0.9488 0.3447 179.8763 0.4789 -178.9382 179.6162 0.1991 177.2653 -0.5489 -2.2691 179.9167 -177.5042 0.1489 1.9048 179.5579 176.7382 -2.7358 -0.1931 -179.6671 -177.1497 2.4774 -0.3581 179.269 0.6494 -179.7331 -179.8798 -0.2622 0.4488 179.9013 -179.182 0.2705 179.6494 -0.5599 0.0326 179.8232 179.8002 0.0094 0.3488 -179.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 739 A 712 A 1142 739 2705.3556020400 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.32D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.62D-07 NBFU= 709 Berny optimization. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00327 0.00458 0.00483 0.00603 0.00957 0.01395 0.01551 0.01770 0.02145 0.02203 0.02248 0.02249 0.02261 0.02264 0.02267 0.02273 0.02275 0.02276 0.02277 0.02279 0.02279 0.02281 0.02282 0.02284 0.02458 0.02601 0.02643 0.03376 0.03828 0.04053 0.04723 0.05068 0.05256 0.05452 0.05720 0.05766 0.06007 0.06756 0.06840 0.07668 0.09083 0.09490 0.10163 0.10924 0.11183 0.12704 0.14550 0.15301 0.15697 0.15816 0.15973 0.15997 0.15999 0.16000 0.16003 0.16008 0.16022 0.16024 0.16122 0.16318 0.18650 0.19510 0.21411 0.22054 0.22421 0.23083 0.23352 0.23568 0.23725 0.24310 0.24398 0.24885 0.25006 0.25008 0.25829 0.27100 0.27542 0.28882 0.30192 0.30559 0.32557 0.32713 0.33589 0.34398 0.34555 0.34605 0.34708 0.34819 0.34860 0.34894 0.35191 0.35704 0.35773 0.35783 0.35850 0.35866 0.35868 0.35972 0.36197 0.36303 0.37452 0.39347 0.40150 0.40736 0.42102 0.43486 0.43558 0.43615 0.44948 0.45726 0.47102 0.47563 0.47808 0.48005 0.48211 0.48328 0.48399 0.50086 0.50910 0.52324 0.53933 0.54760 0.56903 0.60826 0.68501 -2.33575300e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33277 3.32273 2.68641 2.72303 2.68140 2.70644 2.59914 2.61622 2.56951 2.73896 2.55620 2.49871 2.49593 2.57722 2.92204 2.89339 2.88802 2.87863 2.06358 2.05761 2.05685 2.06747 2.06090 2.65013 2.64267 2.06462 2.06283 2.06719 2.62712 2.62661 2.04365 2.63034 2.04362 2.63293 2.04440 2.03718 2.03956 2.62760 2.63389 2.63240 2.04614 2.62913 2.04650 2.62931 2.04513 2.63246 2.04526 1.89815 1.89385 2.09447 2.12217 1.91072 2.24456 1.78875 1.79240 1.86363 1.89257 1.96007 1.91188 1.90560 1.92865 1.76968 1.94185 1.85422 1.99570 1.95209 1.93864 1.94702 1.90581 1.88074 1.91456 1.90192 1.91337 1.79294 1.92457 1.88273 1.95600 1.98501 1.91736 2.15945 2.08288 2.04074 1.93096 1.92101 1.92524 1.89280 1.89739 1.89567 2.13424 2.02423 2.12471 2.13778 2.05937 2.08589 2.08791 2.10954 2.08573 2.07636 2.10189 2.10493 2.02374 2.15971 2.09880 1.92575 2.13886 2.21849 2.00712 2.12366 2.15237 2.05360 2.11948 2.10806 2.08985 2.08060 2.11273 2.08770 2.09209 2.10339 2.08313 2.10377 2.09628 2.08466 2.10295 2.09554 2.08603 2.08426 2.11290 -0.21643 -2.27515 1.87177 0.49893 -1.63005 2.54107 -0.18880 1.85720 -2.31182 0.48782 -1.59974 2.58958 2.72724 -0.46106 2.24912 -0.96054 -3.04440 -0.00846 1.69297 -2.47113 -0.39400 -1.32106 0.79803 2.87516 0.00860 -3.11979 3.03500 -0.09340 0.00590 -3.12628 -0.00461 3.12304 -0.00098 3.13102 0.98800 -1.12600 3.06239 -1.03975 3.12943 1.03464 -3.13991 1.02927 -1.06552 0.86942 -2.28818 2.93298 -0.22462 -1.24628 1.87931 -0.59035 1.47523 -2.62009 1.50080 -2.71681 -0.52895 -2.55976 -0.49419 1.69368 1.11916 -0.97244 -3.06397 -0.87271 -2.96431 1.22735 -3.10221 1.08937 -1.00216 -0.00004 3.13786 -3.12599 0.01191 -3.13900 0.02030 -0.01233 -3.13622 3.13285 -0.01093 -0.00527 3.13413 0.00598 -3.12997 3.12961 -0.00635 3.09504 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0.00003 -0.00006 -0.00002 0.00001 -0.00014 0.00002 0.00005 -0.00020 0.00025 0.00003 0.00001 -0.00018 0.00016 0.00009 -0.00005 -0.00011 0.00005 0.00001 0.00001 0.00007 0.00009 -0.00015 -0.00009 0.00000 0.00009 0.00005 -0.00013 0.00007 0.00001 0.00015 -0.00016 0.00028 -0.00031 0.00002 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00007 0.00008 -0.00001 -0.00006 0.00000 0.00005 -0.00005 0.00004 -0.00000 -0.00004 0.00012 -0.00007 -0.00004 0.00007 -0.00007 0.00000 0.00006 0.00011 -0.00016 -0.00101 -0.00105 -0.00097 0.00125 0.00136 0.00128 0.00030 0.00028 0.00005 0.00048 0.00079 0.00071 -0.00277 -0.00289 0.00145 0.00160 0.00075 0.00014 -0.00035 -0.00040 -0.00038 0.00038 0.00033 0.00035 0.00024 -0.00004 -0.00043 -0.00071 -0.00049 0.00015 -0.00050 -0.00020 0.00063 -0.00002 0.00020 0.00022 0.00025 0.00024 0.00027 0.00030 0.00041 0.00043 0.00046 -0.00059 -0.00078 -0.00054 -0.00073 -0.00063 -0.00081 -0.00104 -0.00120 -0.00113 -0.00099 -0.00115 -0.00107 -0.00090 -0.00106 -0.00098 0.00065 0.00057 0.00065 0.00089 0.00081 0.00089 0.00072 0.00064 0.00072 0.00007 -0.00004 0.00025 0.00014 0.00009 0.00022 -0.00008 0.00005 -0.00016 -0.00018 -0.00006 -0.00008 -0.00006 -0.00023 -0.00019 -0.00037 -0.00022 -0.00009 -0.00020 -0.00007 0.00027 0.00015 0.00044 0.00032 0.00012 0.00011 -0.00003 -0.00005 -0.00013 -0.00006 0.00003 0.00010 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00008 -0.00006 -0.00000 0.00003 0.00002 0.00005 0.00001 -0.00002 -0.00001 -0.00004 -0.00008 -0.00009 -0.00004 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00014 0.00001 0.00003 -0.00005 -0.00003 -0.00001 -0.00003 0.00002 0.00005 -0.00006 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00004 -0.00000 -0.00001 -0.00001 0.00009 -0.00002 0.00001 0.00003 -0.00005 -0.00004 0.00007 0.00001 -0.00005 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00005 0.00003 -0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00017 -0.00009 -0.00017 0.00016 0.00021 0.00015 0.00010 0.00008 0.00006 -0.00001 0.00006 -0.00005 -0.00010 -0.00004 -0.00006 0.00002 0.00027 0.00018 0.00000 -0.00005 0.00003 0.00010 0.00004 0.00013 -0.00018 -0.00005 -0.00027 -0.00014 -0.00013 -0.00004 0.00009 -0.00005 0.00003 -0.00007 -0.00012 -0.00004 -0.00014 -0.00007 0.00001 -0.00009 -0.00002 0.00005 -0.00004 0.00008 0.00001 0.00007 0.00000 -0.00000 -0.00007 -0.00008 -0.00011 -0.00009 -0.00009 -0.00012 -0.00010 -0.00008 -0.00011 -0.00009 0.00020 0.00022 0.00021 0.00025 0.00027 0.00027 0.00026 0.00028 0.00027 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00004 -0.00007 0.00002 -0.00009 0.00002 -0.00004 0.00004 -0.00002 -0.00006 0.00000 0.00005 0.00011 0.00004 0.00004 -0.00003 -0.00003 -0.00005 -0.00001 0.00003 0.00007 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 3.33269 3.32264 2.68636 2.72302 2.68143 2.70641 2.59916 2.61623 2.56949 2.73898 2.55622 2.49871 2.49590 2.57722 2.92205 2.89345 2.88806 2.87865 2.06356 2.05759 2.05684 2.06747 2.06089 2.65011 2.64267 2.06460 2.06282 2.06718 2.62714 2.62657 2.04365 2.63029 2.04363 2.63294 2.04440 2.03718 2.03955 2.62757 2.63390 2.63240 2.04614 2.62909 2.04650 2.62929 2.04513 2.63248 2.04527 1.89815 1.89387 2.09433 2.12218 1.91075 2.24451 1.78872 1.79239 1.86360 1.89259 1.96012 1.91182 1.90558 1.92867 1.76964 1.94188 1.85424 1.99566 1.95209 1.93867 1.94700 1.90576 1.88073 1.91454 1.90190 1.91346 1.79292 1.92458 1.88276 1.95595 1.98497 1.91743 2.15947 2.08283 2.04078 1.93094 1.92098 1.92523 1.89281 1.89741 1.89569 2.13430 2.02421 2.12467 2.13777 2.05934 2.08594 2.08792 2.10952 2.08574 2.07634 2.10196 2.10487 2.02377 2.15965 2.09883 1.92573 2.13884 2.21852 2.00715 2.12364 2.15236 2.05365 2.11943 2.10807 2.08984 2.08063 2.11271 2.08771 2.09205 2.10343 2.08316 2.10376 2.09626 2.08466 2.10296 2.09552 2.08604 2.08428 2.11287 -0.21660 -2.27524 1.87159 0.49909 -1.62984 2.54122 -0.18870 1.85728 -2.31177 0.48781 -1.59968 2.58953 2.72714 -0.46110 2.24906 -0.96052 -3.04413 -0.00828 1.69297 -2.47118 -0.39397 -1.32096 0.79808 2.87529 0.00842 -3.11984 3.03473 -0.09354 0.00576 -3.12631 -0.00452 3.12299 -0.00095 3.13095 0.98788 -1.12605 3.06225 -1.03982 3.12944 1.03456 -3.13994 1.02932 -1.06557 0.86950 -2.28816 2.93305 -0.22461 -1.24628 1.87924 -0.59043 1.47512 -2.62018 1.50071 -2.71693 -0.52904 -2.55984 -0.49429 1.69359 1.11936 -0.97223 -3.06376 -0.87246 -2.96404 1.22761 -3.10196 1.08965 -1.00189 -0.00009 3.13780 -3.12597 0.01192 -3.13898 0.02034 -0.01238 -3.13624 3.13288 -0.01092 -0.00523 3.13415 0.00602 -3.13004 3.12963 -0.00643 3.09506 -0.00163 -0.04436 -3.14105 -3.09176 0.00128 0.04429 3.13733 3.07801 -0.05935 0.00394 -3.13342 -3.08268 0.06082 -0.01118 3.13232 0.00535 -3.14050 -3.14056 -0.00322 0.00900 3.14095 -3.13451 -0.00256 3.13512 -0.00748 -0.00224 3.13835 3.14086 0.00027 0.00887 -3.13172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001230 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.362832e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4216 1.441 1.4189 1.4322 1.3754 1.3844 1.3597 1.4494 1.3527 1.3223 1.3208 1.3638 1.5463 1.5311 1.5283 1.5233 1.092 1.0888 1.0884 1.0941 1.0906 1.4024 1.3984 1.0925 1.0916 1.0939 1.3902 1.3899 1.0815 1.3919 1.0814 1.3933 1.0818 1.078 1.0793 1.3905 1.3938 1.393 1.0828 1.3913 1.083 1.3914 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7557 108.5097 120.0042 121.5913 109.476 128.6036 102.4879 102.6969 106.7781 108.4363 112.3036 109.5429 109.1827 110.5033 101.3953 111.2598 106.2392 114.3453 111.8463 111.0759 111.5558 109.1946 107.7582 109.6962 108.9717 109.628 102.7281 110.2699 107.8726 112.0706 113.7329 109.8565 123.7276 119.3404 116.926 110.6359 110.0658 110.3082 108.4496 108.7122 108.6137 122.2831 115.9797 121.7369 122.486 117.9933 119.513 119.6285 120.8679 119.5034 118.9665 120.4293 120.6034 115.9516 123.7421 120.2522 110.3372 122.5479 127.1099 114.9995 121.6766 123.3216 117.6629 121.4373 120.7831 119.7397 119.2096 121.0503 119.6166 119.8678 120.5155 119.3546 120.5371 120.1078 119.4422 120.4901 120.0654 119.5205 119.4195 121.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -12.4003 -130.3565 107.2444 28.5867 -93.3951 145.5924 -10.8176 106.41 -132.4578 27.9498 -91.6583 148.3722 156.2593 -26.4166 128.8648 -55.0349 -174.4314 -0.4848 96.9999 -141.5851 -22.5744 -75.6911 45.7239 164.7346 0.4929 -178.7509 173.8925 -5.3513 0.3379 -179.1224 -0.264 178.9368 -0.0562 179.3941 56.6081 -64.5153 175.4619 -59.5733 179.3033 59.2805 -179.9039 58.9728 -61.05 49.8141 -131.1028 168.0473 -12.8696 -71.4067 107.6763 -33.8245 84.5243 -150.1203 85.9894 -155.6617 -30.3064 -146.6637 -28.3148 97.0405 64.1229 -55.717 -175.5526 -50.0028 -169.8427 70.3217 -177.7438 62.4163 -57.4193 -0.0024 179.7861 -179.1058 0.6826 -179.8513 1.1632 -0.7067 -179.6921 179.499 -0.6263 -0.302 179.5726 0.3427 -179.3342 179.3133 -0.3636 177.3327 -0.0913 -2.5436 -179.9677 -177.1413 0.0731 2.535 179.7495 176.3549 -3.4028 0.2277 -179.53 -176.6218 3.4853 -0.6423 179.4648 0.306 -179.9378 -179.9409 -0.1847 0.5159 179.9642 -179.5918 -0.1435 179.6289 -0.43 -0.1284 179.8128 179.958 0.0168 0.5073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0528250494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.468804 0.000000 2.955591 11.356254 0.000000 4.510277 10.341566 2.247012 0.000000 4.977013 5.853735 6.353357 6.282139 0.000000 4.425215 11.989568 2.798948 2.874719 7.791948 0.000000 5.690540 12.301554 3.783934 3.135406 8.585305 1.336660 0.000000 5.920101 14.151946 4.054248 4.496564 9.830681 2.173731 2.243568 0.000000 3.151333 10.271554 1.395827 1.398140 5.687842 2.459776 3.282236 4.302715 0.000000 4.197059 11.839299 1.418199 2.299641 6.995640 3.622758 4.258287 4.476116 2.291209 0.000000 3.421193 10.665305 2.386593 2.399568 6.380293 1.435652 2.422441 3.568881 1.538140 3.491580 0.000000 5.101166 11.524095 2.280170 1.411887 7.286345 3.316771 3.491633 4.294153 2.293575 1.523888 3.323027 0.000000 2.738271 8.952002 2.425959 2.386158 4.163354 3.786080 4.614702 5.751075 1.524554 3.259661 2.505244 3.430993 0.000000 4.439944 11.409706 2.436377 3.147397 6.453849 5.010555 5.672117 5.984365 3.149070 1.517977 4.591813 2.552482 3.478404 0.000000 1.731653 8.951857 2.986515 3.695726 3.608766 4.530444 5.574256 6.399171 2.567984 4.015985 3.224563 4.574454 1.394064 4.037364 0.000000 3.998397 7.845290 3.582192 2.706127 3.658108 4.705083 5.249196 6.727628 2.525819 4.058708 3.458833 3.862671 1.391682 4.029443 2.373304 0.000000 2.652914 7.924626 4.318587 4.800243 2.333523 5.839037 6.825760 7.763561 3.843079 5.210851 4.471335 5.733223 2.428243 4.945087 1.385106 2.753012 0.000000 4.496129 6.639790 4.756196 4.080922 2.419260 5.981174 6.563746 8.041951 3.818522 5.243435 4.650657 5.176337 2.433734 4.936106 2.766564 1.383818 2.401621 0.000000 3.956778 6.690259 5.049412 4.952958 1.358331 6.460909 7.254056 8.494936 4.331627 5.728512 5.062414 5.982177 2.807593 5.333900 2.396996 2.389373 1.386039 1.387729 0.000000 4.623283 13.163680 3.029254 3.807935 8.641520 1.341872 2.189188 1.307884 3.279549 3.780479 2.500703 3.837473 4.636883 5.227786 5.158352 5.730347 6.518763 6.988260 7.323558 0.000000 6.402713 13.605582 4.359321 4.091330 9.734879 2.066420 1.310347 1.350627 4.226924 4.674962 3.449170 4.046581 5.667871 6.175490 6.541373 6.411694 7.857222 7.751223 8.391071 2.074295 0.000000 6.178191 4.490460 7.371740 6.954820 1.365154 8.552345 9.204284 10.663490 6.534213 7.966821 7.138077 8.049448 5.042101 7.462570 4.719022 4.248920 3.543534 2.889164 2.362338 9.525065 10.423629 0.000000 7.321101 3.985387 8.424131 7.969439 2.353392 9.785300 10.407612 11.871880 7.656678 8.874383 8.389774 8.969072 6.171239 8.188319 5.874174 5.292219 4.670670 3.909852 3.489564 10.748003 11.620388 1.386153 0.000000 6.507825 3.985963 7.637305 6.993251 2.409325 8.360156 8.902291 10.523684 6.613545 8.333401 6.962200 8.229893 5.219469 8.057312 5.047566 4.374199 4.049429 3.171105 2.947077 9.432286 10.170178 1.388973 2.406767 0.000000 8.559522 2.697891 9.573986 8.903779 3.626406 10.734215 11.250506 12.858953 8.699248 10.005256 9.350695 9.956423 7.254207 9.365384 7.070907 6.252204 5.911076 4.895183 4.679165 11.776094 12.503475 2.399800 1.385436 2.778518 0.000000 7.873462 2.697704 8.884176 8.034229 3.661143 9.447995 9.868330 11.620591 7.790948 9.522178 8.089472 9.288349 6.458428 9.244465 6.397493 5.489645 5.431464 4.320927 4.286047 10.584249 11.162489 2.398821 2.774794 1.384655 2.406355 0.000000 8.795601 1.726804 9.772681 8.925265 4.127148 10.575496 10.998156 12.737121 8.751537 10.291285 9.210922 10.094037 7.371057 9.837081 7.288086 6.329053 6.221682 5.057190 4.992333 11.695270 12.286444 2.763657 2.395654 2.398050 1.385330 1.386496 0.000000 4.711123 12.923237 2.027673 3.197820 7.978853 3.870088 4.479809 4.168436 3.149903 1.092309 4.074206 2.177287 4.240596 2.152322 4.859912 5.130626 6.093464 6.312667 6.725061 3.658025 4.587411 8.998499 9.906373 9.377804 11.062208 10.585242 11.364913 0.000000 2.735104 10.747450 2.701031 3.339226 6.216339 2.065403 3.241855 3.940824 2.171555 4.031504 1.089482 4.195209 2.723606 5.018272 2.942958 3.858914 4.149109 4.855613 4.969900 2.719271 4.098859 7.061974 8.358960 6.906091 9.369153 8.096090 9.247016 4.534949 0.000000 4.118323 10.019231 3.320871 2.641195 6.260843 2.055516 2.538849 4.199218 2.160999 4.287227 1.088723 3.818003 2.751223 5.292051 3.589429 3.317379 4.635342 4.432802 4.989291 3.316234 3.767159 6.829535 8.103093 6.464789 8.939597 7.481325 8.657950 4.969608 1.763757 0.000000 5.684347 12.360649 2.800028 2.071827 8.239901 2.996409 2.894879 3.520135 2.881065 2.186504 3.465167 1.094702 4.238249 3.453298 5.357709 4.745420 6.595326 6.102739 6.910613 3.367196 3.190343 8.982563 9.952867 9.064043 10.909495 10.097497 10.968175 2.379566 4.380432 3.960719 0.000000 5.914763 11.447546 3.209999 2.046157 7.487100 4.346320 4.352160 5.252766 3.153617 2.195652 4.288445 1.091678 4.002562 2.658487 5.193107 4.113594 6.203278 5.320244 6.254519 4.901688 4.893095 8.163333 8.953257 8.402791 9.886513 9.382299 10.075539 2.807507 5.185182 4.641105 1.774751 0.000000 4.408355 10.359924 2.775522 2.938211 5.569836 5.223958 5.843975 6.517389 3.021583 2.175764 4.556087 2.758950 2.947101 1.090803 3.596287 3.194114 4.318594 3.983786 4.481254 5.685798 6.545790 6.500179 7.184864 7.111577 8.329193 8.259043 8.805391 3.071999 5.012595 5.076908 3.815921 2.708925 0.000000 4.047788 11.682319 2.677212 3.964299 6.390477 5.444405 6.287376 6.355799 3.616340 2.158878 4.967933 3.484378 3.764930 1.089461 3.942100 4.494425 4.773305 5.241323 5.358606 5.499192 6.739347 7.526109 8.235249 8.227743 9.492973 9.480953 10.050229 2.521722 5.172680 5.766412 4.303394 3.725892 1.763912 0.000000 5.513808 12.037361 3.368505 3.789187 7.287299 5.747936 6.250902 6.485444 4.071913 2.153211 5.489556 2.896403 4.479351 1.090898 5.105275 4.863221 5.949459 5.737092 6.226885 5.902367 6.637727 8.237554 8.853127 8.872354 9.991859 10.001695 10.512091 2.459322 6.002139 6.157587 3.680301 2.659144 1.764557 1.762530 0.000000 4.869211 8.064176 3.843237 2.313286 4.536081 4.660153 4.935606 6.610035 2.700879 4.061122 3.612606 3.476170 2.134530 4.145638 3.355946 1.080392 3.833339 2.124363 3.362361 5.774590 6.109290 4.926078 5.869873 4.927052 6.686596 5.867597 6.677632 5.129905 4.269071 3.334687 4.303507 3.556287 3.322334 4.833501 4.817723 0.000000 2.768605 8.212660 5.007687 5.775790 2.545148 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14.256363 5.324644 4.821715 10.640071 3.105915 2.090298 2.141791 5.160093 5.471358 4.435887 4.679038 6.594908 6.950935 7.544141 7.222016 8.841949 8.568155 9.298361 3.115244 1.078766 11.264462 12.440246 10.961196 13.268228 11.886101 13.005036 5.331747 5.133237 4.617267 3.710676 5.376947 7.323620 7.586820 7.298593 6.801916 9.619677 9.151739 4.144283 0.000000 7.373958 4.843229 8.480414 8.197141 2.569749 10.115433 10.799460 12.134826 7.866853 8.841544 8.739231 9.069129 6.384153 7.996904 6.006744 5.593687 4.786704 4.253804 3.725652 10.995481 11.963664 2.139826 1.081871 3.384547 2.145459 3.856639 3.379353 9.836741 8.695097 8.573580 10.099243 9.010366 7.017906 7.955242 8.603465 6.211658 4.876037 3.918856 10.859573 12.807934 0.000000 5.879317 4.835643 7.048516 6.436085 2.674600 7.520349 8.072007 9.686971 5.967939 7.866400 6.131067 7.738656 4.652447 7.773284 4.493048 3.955906 3.661853 2.983634 2.788470 8.598751 9.337425 2.152365 3.390638 1.082386 3.860828 2.137993 3.377216 8.884150 6.029053 5.588001 8.496928 8.027682 6.900422 7.958098 8.654774 4.541654 4.083975 2.963186 8.653006 10.136861 4.281616 0.000000 9.459634 2.844645 10.432574 9.762364 4.493258 11.707455 12.214479 13.813419 9.607639 10.781984 10.334090 10.750129 8.166751 10.039711 7.983080 7.145029 6.807461 5.793522 5.587474 12.736710 13.458571 3.380189 2.142219 3.859564 1.081049 3.386111 2.143977 11.831716 10.371652 9.947059 11.729418 10.607719 8.994711 10.151659 10.596185 7.540706 6.974810 5.109998 12.732819 14.213045 2.473227 4.941857 0.000000 8.334782 2.842575 9.287986 8.318281 4.544000 9.538354 9.867945 11.704649 8.107910 9.978027 8.230543 9.633107 6.880535 9.842446 6.901896 5.931334 6.057128 4.918476 4.997501 10.719775 11.171370 3.379662 3.855891 2.140517 3.385481 1.081106 2.144314 11.032711 8.251292 7.511502 10.360978 9.764653 8.883059 10.135151 10.616961 6.216259 6.436896 4.400079 10.896549 11.844811 4.937735 2.460000 4.278212 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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7.068623 2.423263 8.551641 9.057520 10.725252 6.731306 8.470467 7.155264 8.359772 5.326019 8.166562 5.162172 4.451034 4.148912 3.215400 3.007473 9.650979 10.336893 1.393793 2.420696 0.000000 8.627717 2.727357 9.550373 8.844009 3.653521 10.808791 11.311400 12.907504 8.690318 9.973213 9.439809 9.947458 7.250445 9.285154 7.095410 6.222935 5.947016 4.863449 4.690948 11.843314 12.549049 2.407390 1.393007 2.794839 0.000000 8.039677 2.727361 9.004057 8.089620 3.683729 9.651761 10.030040 11.826432 7.902564 9.626351 8.298942 9.388029 6.558210 9.301395 6.512373 5.551859 5.532459 4.350552 4.341765 10.812306 11.331513 2.407268 2.793050 1.391275 2.424141 0.000000 8.913695 1.758312 9.812760 8.910934 4.147427 10.715103 11.107476 12.861646 8.796655 10.311035 9.362304 10.123383 7.413126 9.801772 7.354837 6.336400 6.287786 5.047007 5.020873 11.842532 12.390079 2.764843 2.403461 2.404480 1.391368 1.393036 0.000000 4.844043 12.946141 2.036887 3.226167 8.072647 3.832628 4.551195 4.033104 3.177264 1.091997 4.063885 2.184061 4.295829 2.170086 4.954404 5.164532 6.190190 6.364041 6.801367 3.478992 4.595848 9.065436 9.879869 9.512100 11.024682 10.689885 11.383148 0.000000 2.719274 11.028523 2.694984 3.358939 6.306244 2.079435 3.257929 3.996145 2.170585 4.025883 1.088841 4.151777 2.755413 5.042356 2.967078 3.923104 4.201901 4.935208 5.041068 2.772514 4.135888 7.219744 8.468854 7.165095 9.525622 8.382009 9.474839 4.496579 0.000000 4.103255 10.234693 3.341705 2.661003 6.307445 2.061010 2.533213 4.229251 2.161013 4.296753 1.088436 3.790041 2.761030 5.305214 3.580780 3.362182 4.644543 4.480254 5.016992 3.346426 3.781269 6.931487 8.171367 6.652391 9.047538 7.696044 8.824792 4.965208 1.779457 0.000000 5.699945 12.376943 2.774248 2.081779 8.292389 2.780438 2.800318 3.193648 2.838815 2.188405 3.328669 1.094059 4.238121 3.479855 5.367382 4.760133 6.618405 6.132987 6.939878 3.020640 3.005917 9.019115 9.929948 9.148400 10.880009 10.163814 10.974960 2.397563 4.224784 3.838688 0.000000 6.074734 11.477451 3.241707 2.049201 7.671230 4.227232 4.294154 4.973477 3.191043 2.206038 4.261344 1.090579 4.113932 2.695419 5.339103 4.219082 6.367451 5.453989 6.412268 4.649859 4.722702 8.293992 9.010640 8.561826 9.910340 9.496023 10.121922 2.811739 5.162417 4.619719 1.787981 0.000000 4.586777 10.289682 2.749409 2.855826 5.693507 5.173555 5.853069 6.391759 2.997818 2.164992 4.538252 2.756317 2.989177 1.092547 3.724269 3.184658 4.459179 4.018207 4.581097 5.552973 6.498537 6.546258 7.133609 7.192306 8.240405 8.284957 8.749199 3.075783 5.012318 5.054209 3.817417 2.760128 0.000000 4.285818 11.647472 2.676092 3.939506 6.514098 5.454197 6.364099 6.298391 3.637157 2.157101 4.997827 3.491502 3.831110 1.091602 4.100923 4.505922 4.934267 5.282619 5.464400 5.423984 6.767570 7.587886 8.182352 8.347822 9.412688 9.551669 10.023708 2.523589 5.210162 5.791116 4.315126 3.759566 1.772037 0.000000 5.736537 11.935036 3.389076 3.752728 7.422241 5.715600 6.290405 6.342147 4.094344 2.161893 5.498537 2.906053 4.552428 1.093911 5.259856 4.879535 6.110104 5.784761 6.339564 5.756787 6.602873 8.286725 8.791142 8.958939 9.880329 10.023561 10.437654 2.496991 6.018554 6.159688 3.734151 2.679731 1.776835 1.774972 0.000000 4.907212 8.084601 3.824557 2.271791 4.573256 4.668280 4.978347 6.568068 2.683397 4.045307 3.645080 3.492454 2.131872 4.088840 3.364582 1.081454 3.849132 2.140665 3.378271 5.732691 6.111259 4.948032 5.835776 5.006262 6.652754 5.930022 6.681377 5.117409 4.320656 3.387511 4.301434 3.606985 3.228571 4.773180 4.751561 0.000000 2.795973 8.329415 5.067189 5.813588 2.544069 6.617289 7.694602 8.500499 4.740848 6.090559 5.257814 6.745672 3.419860 5.826637 2.155204 3.849137 1.081439 3.390894 2.142326 7.207415 8.693024 3.866504 4.877622 4.505600 6.173663 5.882644 6.584567 6.863294 4.771555 5.458550 7.503050 7.323575 5.279456 5.488972 6.842231 4.930545 0.000000 5.624146 5.820031 5.677678 4.673243 2.716737 6.811841 7.253013 8.845194 4.680177 6.042188 5.544637 5.825249 3.419472 5.639726 3.862971 2.150698 3.398458 1.081848 2.155545 7.868258 8.451121 2.645905 3.412174 2.868579 4.184426 3.746353 4.310926 7.126951 5.879212 5.200338 6.717061 5.857149 4.598355 6.027474 6.308800 2.470636 4.287155 0.000000 4.141084 13.521219 2.769242 4.155734 8.552819 2.135641 3.239046 2.150530 3.387246 3.569642 2.847388 3.983657 4.634121 4.930829 4.945072 5.869100 6.313115 7.070931 7.252709 1.078029 3.154951 9.584204 10.713688 9.710608 11.850033 10.945626 11.942959 3.301527 2.753955 3.832655 3.591329 5.045920 5.460655 5.025429 5.640710 6.036977 6.799620 8.003296 0.000000 7.584425 14.359739 5.429825 4.866116 10.709468 3.132114 2.100484 2.154531 5.224443 5.501960 4.472749 4.619149 6.654056 6.966009 7.620109 7.260969 8.915548 8.608851 9.352313 3.137910 1.079287 11.341831 12.461192 11.105358 13.298148 12.028869 13.086226 5.381183 5.166066 4.628288 3.602496 5.228713 7.293320 7.634116 7.286524 6.812271 9.706627 9.188482 4.167943 0.000000 7.343914 4.887868 8.373120 8.089470 2.577788 10.091003 10.787896 12.082828 7.781186 8.761883 8.724711 9.028709 6.307330 7.896635 5.949240 5.513687 4.748685 4.187984 3.688941 10.949420 11.931372 2.138979 1.082773 3.393923 2.160742 3.875629 3.393629 9.745971 8.724193 8.577303 10.031990 9.035798 6.926511 7.838728 8.498985 6.135589 4.854103 3.849595 10.796593 12.772415 0.000000 6.069778 4.880989 7.247828 6.572413 2.666971 7.769069 8.273151 9.959650 6.144300 8.070316 6.376896 7.923826 4.809720 7.952185 4.645446 4.081336 3.780455 3.058244 2.857467 8.889010 9.561372 2.149150 3.398103 1.082959 3.877729 2.153732 3.391321 9.085561 6.340893 5.819641 8.626993 8.235940 7.041881 8.150862 8.811831 4.671441 4.181686 2.971317 8.973553 10.334463 4.279900 0.000000 9.506648 2.862894 10.367334 9.667097 4.526428 11.749457 12.247928 13.816783 9.566581 10.702452 10.395939 10.701933 8.137914 9.905841 7.988043 7.093363 6.831609 5.749971 5.592904 12.760682 13.468078 3.392354 2.154920 3.877037 1.082237 3.401933 2.148915 11.744649 10.501448 10.034014 11.667501 10.591816 8.860052 10.014301 10.426332 7.480451 7.020621 5.034201 12.752333 14.207937 2.501376 4.959941 0.000000 8.547440 2.861482 9.466168 8.421424 4.570299 9.809354 10.084479 11.986283 8.273324 10.128825 8.503896 9.771291 7.025327 9.936768 7.056860 6.031511 6.186044 4.973255 5.071354 11.025976 11.402839 3.392792 3.875307 2.152922 3.401431 1.082307 2.150026 11.187477 8.607090 7.790209 10.466810 9.902295 8.937364 10.248050 10.669838 6.318391 6.564040 4.385276 11.234079 12.044735 4.957916 2.490323 4.290238 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767430 0.0629865 0.0604210 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= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2679.2794628013 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0524042810 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.7512851612 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529788353 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.7518219423 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530746520 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.6014624916 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0532223847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.0130191202 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0531533822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.7949892876 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530852650 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.9304387783 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530924843 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.7537408432 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530876469 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5474028606 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530780893 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.4924720782 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530775449 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5184026108 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530800999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.5772253790 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530803609 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.6770098797 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530793190 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.7287850835 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530739267 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8087891891 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530719862 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8271141616 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530740547 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8429477873 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530757919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8502287955 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530764088 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.77D-07 NBFU= 709 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= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32959587169 -2044.56777749532 -0.238181623626 -2044.88844155097 -0.320664055649 -2044.91879051180 -0.030348960833 -2044.93699399727 -0.018203485475 -2044.93764089156 -0.000646894283 -2044.93776257072 -0.000121679162 -2044.93777185561 -0.000009284894 -2044.93777262419 -0.000000768579 -2044.93777279302 -0.000000168825 -2044.93777280222 -0.000000009203 -2044.93777280471 -0.000000002485 -2044.93777280480 -0.000000000092 -2044.93777280471 0.000000000091 -2044.93777280490 -0.000000000190 -2044.93777280485 0.000000000044 -2044.93777280 16 2.039050746321e+03 -1.021880567275e+04 3.429514376638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.35017564e-01 -7.01040756e-01 7.35468451e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007950163 -0.002582999 0.012853622 -0.012681599 0.004670668 -0.005676796 0.007632249 -0.004598283 0.011973786 -0.007227103 0.008049827 -0.010792155 -0.000454258 -0.010628308 0.006469656 -0.007940812 -0.007447033 0.005947043 -0.009514448 0.010836131 -0.012770366 0.015017214 0.001565588 0.002907981 -0.010879825 0.002935284 0.006078793 0.007712718 -0.004905964 -0.007039853 -0.006844162 0.001659674 0.005140143 0.010125157 -0.000724425 -0.007788065 -0.000400366 0.000291186 -0.001159330 -0.001628918 -0.004565907 -0.001513389 -0.003821743 0.000819912 -0.003064000 -0.000092998 0.002782661 -0.005001548 -0.001349804 -0.003592216 0.003253404 -0.002175646 0.000852757 -0.005033996 0.005882099 0.003893115 0.000635967 0.000654452 -0.011917755 0.012254976 0.010585857 0.012048446 -0.008110062 -0.005619446 0.002197610 -0.004100937 0.000550295 -0.005183046 -0.000261368 0.002074507 0.003858048 0.003157813 -0.002496176 -0.004237690 -0.002625120 -0.000494860 0.005416849 0.001108621 0.005510972 -0.002065256 0.002594713 0.000017042 0.000507730 0.001019135 0.000821100 -0.001486572 -0.000280618 0.000053203 -0.000406561 -0.001886456 -0.000449869 0.001294027 0.001922502 -0.001162286 -0.000179008 -0.000098328 -0.001510842 0.001778293 0.000364388 0.000349469 -0.000356438 0.002092732 0.001442641 -0.000159655 -0.001815681 0.002013049 0.000733863 -0.000262584 -0.000824068 -0.000212650 -0.000115923 -0.001226316 -0.000421354 0.000617345 -0.000733591 -0.000460663 -0.000535579 0.000180750 0.000456041 -0.000385349 0.001381912 -0.000438004 0.000517549 0.001327217 -0.000722731 0.000136251 -0.000981650 -0.000279398 -0.000626215 -0.000771280 0.000924204 -0.000102700 0.015017214 0.005094546 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94287767955 -2044.94288030846 -0.000002628909 -2044.94288030297 0.000000005489 -2044.94288033479 -0.000000031811 -2044.94288033547 -0.000000000682 -2044.94288033570 -0.000000000236 -2044.94288033582 -0.000000000116 -2044.94288033593 -0.000000000111 -2044.94288033591 0.000000000020 -2044.94288034 9 2.038244403893e+03 -1.017522733475e+04 3.408242898137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118285.800S Mon Jul 5 10:50:37 2021 8.51240894e-01 -5.09408483e-01 8.18431195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9428803 4.757E-9 2.744E-6 -10.8675405,3.452741,7.4147996,-8.8084652,-7.8937697,3.1513763 C01 [X(C19H17Cl2N3O3)] -0.5701393 -1.0014773 -0.5708959 -0.000004456 -0.000001352 -0.000003330 0.000004522 -0.000002007 0.000002358 -0.000001584 0.000003914 -0.000004798 0.000004392 0.000002403 -0.000001794 -0.000001702 -0.000003777 0.000002352 0.000000977 0.000004457 -0.000003927 -0.000002013 0.000001027 0.000005064 -0.000004483 -0.000002013 -0.000000233 0.000002241 -0.000004644 0.000007537 0.000002598 -0.000001568 0.000004162 -0.000003963 -0.000000443 0.000002114 -0.000002706 0.000007414 -0.000002790 -0.000005361 -0.000004706 0.000000138 -0.000001538 -0.000002399 -0.000004920 0.000005852 0.000000560 0.000002182 -0.000004128 -0.000000219 -0.000000068 -0.000004083 0.000000377 -0.000003830 0.000002665 0.000000751 -0.000002100 0.000008635 0.000001537 0.000001047 0.000004499 0.000002134 0.000003271 0.000000705 -0.000001470 0.000001382 -0.000002595 -0.000002681 -0.000004216 0.000003090 0.000001195 0.000000599 -0.000004623 0.000002387 -0.000002402 0.000000990 0.000002961 0.000000195 0.000005951 -0.000001758 0.000002857 -0.000004435 -0.000003326 -0.000003302 -0.000000798 0.000002275 -0.000001005 0.000002023 -0.000001048 -0.000001085 0.000001396 -0.000000985 -0.000001172 -0.000000736 0.000000496 0.000002308 -0.000000408 -0.000000794 0.000001475 0.000001458 0.000001798 -0.000000028 0.000000156 0.000001978 -0.000000817 0.000000250 0.000001971 0.000000365 0.000000954 0.000000430 0.000001611 0.000000582 -0.000001296 -0.000000411 -0.000002044 -0.000000432 0.000001092 -0.000001458 -0.000000041 0.000000271 -0.000001243 0.000000713 0.000002010 -0.000000125 -0.000000306 -0.000001728 0.000001174 -0.000001928 0.000000343 0.000000189 -0.000000263 -0.000001184 -0.000000819 -0.000001322 0.000000411 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES07 PAULAPLA Optimization difenoconazole_RR CONF52 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF52 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF52/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4216 1.441 1.4189 1.4322 1.3754 1.3844 1.3597 1.4494 1.3527 1.3223 1.3208 1.3638 1.5463 1.5311 1.5283 1.5233 1.092 1.0888 1.0884 1.0941 1.0906 1.4024 1.3984 1.0925 1.0916 1.0939 1.3902 1.3899 1.0815 1.3919 1.0814 1.3933 1.0818 1.078 1.0793 1.3905 1.3938 1.393 1.0828 1.3913 1.083 1.3914 1.0822 1.393 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7557 108.5097 120.0042 121.5913 109.476 128.6036 102.4879 102.6969 106.7781 108.4363 112.3036 109.5429 109.1827 110.5033 101.3953 111.2598 106.2392 114.3453 111.8463 111.0759 111.5558 109.1946 107.7582 109.6962 108.9717 109.628 102.7281 110.2699 107.8726 112.0706 113.7329 109.8565 123.7276 119.3404 116.926 110.6359 110.0658 110.3082 108.4496 108.7122 108.6137 122.2831 115.9797 121.7369 122.486 117.9933 119.513 119.6285 120.8679 119.5034 118.9665 120.4293 120.6034 115.9516 123.7421 120.2522 110.3372 122.5479 127.1099 114.9995 121.6766 123.3216 117.6629 121.4373 120.7831 119.7397 119.2096 121.0503 119.6166 119.8678 120.5155 119.3546 120.5371 120.1078 119.4422 120.4901 120.0654 119.5205 119.4195 121.06 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -12.4003 -130.3565 107.2444 28.5867 -93.3951 145.5924 -10.8176 106.41 -132.4578 27.9498 -91.6583 148.3722 156.2593 -26.4166 128.8648 -55.0349 -174.4314 -0.4848 96.9999 -141.5851 -22.5744 -75.6911 45.7239 164.7346 0.4929 -178.7509 173.8925 -5.3513 0.3379 -179.1224 -0.264 178.9368 -0.0562 179.3941 56.6081 -64.5153 175.4619 -59.5733 179.3033 59.2805 -179.9039 58.9728 -61.05 49.8141 -131.1028 168.0473 -12.8696 -71.4067 107.6763 -33.8245 84.5243 -150.1203 85.9894 -155.6617 -30.3064 -146.6637 -28.3148 97.0405 64.1229 -55.717 -175.5526 -50.0028 -169.8427 70.3217 -177.7438 62.4163 -57.4193 -0.0024 179.7861 -179.1058 0.6826 -179.8513 1.1632 -0.7067 -179.6921 179.499 -0.6263 -0.302 179.5726 0.3427 -179.3342 179.3133 -0.3636 177.3327 -0.0913 -2.5436 -179.9677 -177.1413 0.0731 2.535 179.7495 176.3549 -3.4028 0.2277 -179.53 -176.6218 3.4853 -0.6423 179.4648 0.306 -179.9378 -179.9409 -0.1847 0.5159 179.9642 -179.5918 -0.1435 179.6289 -0.43 -0.1284 179.8128 179.958 0.0168 0.5073 -179.4339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00281 0.00354 0.00527 0.00570 0.00665 0.00797 0.00878 0.01242 0.01331 0.01687 0.01742 0.01766 0.01819 0.01846 0.02085 0.02150 0.02303 0.02337 0.02463 0.02489 0.02615 0.02721 0.02732 0.02935 0.02949 0.03105 0.03473 0.03673 0.03771 0.04265 0.04320 0.04437 0.04512 0.05046 0.05165 0.05755 0.05783 0.05975 0.06570 0.07241 0.08236 0.09137 0.09266 0.09831 0.10380 0.10773 0.10836 0.11123 0.11257 0.11456 0.11558 0.11573 0.11592 0.11724 0.12256 0.12324 0.12388 0.14770 0.15037 0.15605 0.16147 0.16184 0.17438 0.17637 0.17807 0.18315 0.19349 0.19464 0.19869 0.20451 0.20909 0.21705 0.21954 0.22238 0.23379 0.24313 0.24536 0.24770 0.25070 0.25484 0.25844 0.28167 0.28889 0.29040 0.30345 0.30507 0.30911 0.31798 0.33132 0.33302 0.33594 0.33649 0.34028 0.34283 0.34364 0.34451 0.34935 0.35151 0.35850 0.35961 0.36109 0.36207 0.36311 0.36400 0.36521 0.36807 0.37047 0.37259 0.38531 0.39251 0.40871 0.41195 0.41235 0.43043 0.44433 0.45765 0.46335 0.46498 0.46762 0.48669 0.50840 0.51022 0.52117 0.52834 0.60006 Angle between quadratic step and forces= 76.55 degrees. 1 2 0.00021466 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33277 3.32273 2.68641 2.72303 2.68140 2.70644 2.59914 2.61622 2.56951 2.73896 2.55620 2.49871 2.49593 2.57722 2.92204 2.89339 2.88802 2.87863 2.06358 2.05761 2.05685 2.06747 2.06090 2.65013 2.64267 2.06462 2.06283 2.06719 2.62712 2.62661 2.04365 2.63034 2.04362 2.63293 2.04440 2.03718 2.03956 2.62760 2.63389 2.63240 2.04614 2.62913 2.04650 2.62931 2.04513 2.63246 2.04526 1.89815 1.89385 2.09447 2.12217 1.91072 2.24456 1.78875 1.79240 1.86363 1.89257 1.96007 1.91188 1.90560 1.92865 1.76968 1.94185 1.85422 1.99570 1.95209 1.93864 1.94702 1.90581 1.88074 1.91456 1.90192 1.91337 1.79294 1.92457 1.88273 1.95600 1.98501 1.91736 2.15945 2.08288 2.04074 1.93096 1.92101 1.92524 1.89280 1.89739 1.89567 2.13424 2.02423 2.12471 2.13778 2.05937 2.08589 2.08791 2.10954 2.08573 2.07636 2.10189 2.10493 2.02374 2.15971 2.09880 1.92575 2.13886 2.21849 2.00712 2.12366 2.15237 2.05360 2.11948 2.10806 2.08985 2.08060 2.11273 2.08770 2.09209 2.10339 2.08313 2.10377 2.09628 2.08466 2.10295 2.09554 2.08603 2.08426 2.11290 -0.21643 -2.27515 1.87177 0.49893 -1.63005 2.54107 -0.18880 1.85720 -2.31182 0.48782 -1.59974 2.58958 2.72724 -0.46106 2.24912 -0.96054 -3.04440 -0.00846 1.69297 -2.47113 -0.39400 -1.32106 0.79803 2.87516 0.00860 -3.11979 3.03500 -0.09340 0.00590 -3.12628 -0.00461 3.12304 -0.00098 3.13102 0.98800 -1.12600 3.06239 -1.03975 3.12943 1.03464 -3.13991 1.02927 -1.06552 0.86942 -2.28818 2.93298 -0.22462 -1.24628 1.87931 -0.59035 1.47523 -2.62009 1.50080 -2.71681 -0.52895 -2.55976 -0.49419 1.69368 1.11916 -0.97244 -3.06397 -0.87271 -2.96431 1.22735 -3.10221 1.08937 -1.00216 -0.00004 3.13786 -3.12599 0.01191 -3.13900 0.02030 -0.01233 -3.13622 3.13285 -0.01093 -0.00527 3.13413 0.00598 -3.12997 3.12961 -0.00635 3.09504 -0.00159 -0.04439 -3.14103 -3.09170 0.00128 0.04424 3.13722 3.07797 -0.05939 0.00397 -3.13339 -3.08263 0.06083 -0.01121 3.13225 0.00534 -3.14051 -3.14056 -0.00322 0.00900 3.14097 -3.13447 -0.00251 3.13512 -0.00750 -0.00224 3.13832 3.14086 0.00029 0.00885 -3.13171 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 3.33274 3.32270 2.68638 2.72303 2.68142 2.70642 2.59916 2.61623 2.56950 2.73897 2.55620 2.49871 2.49592 2.57722 2.92204 2.89340 2.88804 2.87863 2.06357 2.05760 2.05684 2.06747 2.06089 2.65012 2.64267 2.06461 2.06283 2.06719 2.62712 2.62660 2.04365 2.63033 2.04362 2.63293 2.04440 2.03718 2.03956 2.62758 2.63389 2.63241 2.04614 2.62911 2.04650 2.62929 2.04513 2.63247 2.04526 1.89815 1.89386 2.09442 2.12218 1.91072 2.24454 1.78875 1.79240 1.86362 1.89258 1.96008 1.91185 1.90560 1.92866 1.76968 1.94185 1.85423 1.99569 1.95208 1.93865 1.94700 1.90580 1.88073 1.91457 1.90190 1.91340 1.79294 1.92458 1.88274 1.95599 1.98499 1.91738 2.15945 2.08288 2.04075 1.93095 1.92100 1.92524 1.89280 1.89740 1.89568 2.13426 2.02422 2.12470 2.13778 2.05936 2.08591 2.08791 2.10954 2.08573 2.07635 2.10191 2.10491 2.02373 2.15970 2.09881 1.92574 2.13885 2.21850 2.00712 2.12365 2.15237 2.05363 2.11944 2.10807 2.08984 2.08061 2.11272 2.08770 2.09207 2.10341 2.08314 2.10377 2.09627 2.08466 2.10296 2.09553 2.08603 2.08426 2.11290 -0.21645 -2.27514 1.87174 0.49894 -1.63002 2.54107 -0.18878 1.85723 -2.31181 0.48779 -1.59975 2.58954 2.72745 -0.46081 2.24875 -0.96088 -3.04434 -0.00844 1.69302 -2.47108 -0.39392 -1.32096 0.79813 2.87529 0.00858 -3.11980 3.03492 -0.09345 0.00589 -3.12628 -0.00459 3.12303 -0.00098 3.13101 0.98801 -1.12599 3.06237 -1.03972 3.12947 1.03464 -3.13988 1.02931 -1.06551 0.86947 -2.28814 2.93303 -0.22459 -1.24626 1.87931 -0.59034 1.47523 -2.62009 1.50080 -2.71681 -0.52894 -2.55976 -0.49418 1.69368 1.11922 -0.97237 -3.06390 -0.87264 -2.96423 1.22743 -3.10214 1.08946 -1.00207 -0.00006 3.13784 -3.12598 0.01191 -3.13899 0.02031 -0.01235 -3.13623 3.13286 -0.01092 -0.00526 3.13414 0.00600 -3.12999 3.12962 -0.00636 3.09507 -0.00160 -0.04437 -3.14104 -3.09174 0.00127 0.04423 3.13725 3.07798 -0.05938 0.00397 -3.13340 -3.08264 0.06083 -0.01120 3.13227 0.00534 -3.14050 -3.14056 -0.00322 0.00900 3.14096 -3.13448 -0.00252 3.13512 -0.00750 -0.00224 3.13833 3.14086 0.00029 0.00886 -3.13171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000996 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.034889e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7636 1.7583 1.4216 1.441 1.4189 1.4322 1.3754 1.3844 1.3597 1.4494 1.3527 1.3223 1.3208 1.3638 1.5463 1.5311 1.5283 1.5233 1.092 1.0888 1.0884 1.0941 1.0906 1.4024 1.3984 1.0925 1.0916 1.0939 1.3902 1.3899 1.0815 1.3919 1.0814 1.3933 1.0818 1.078 1.0793 1.3905 1.3938 1.393 1.0828 1.3913 1.083 1.3914 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.7557 108.5097 120.0042 121.5913 109.476 128.6036 102.4879 102.6969 106.7781 108.4363 112.3036 109.5429 109.1827 110.5033 101.3953 111.2598 106.2392 114.3453 111.8463 111.0759 111.5558 109.1946 107.7582 109.6962 108.9717 109.628 102.7281 110.2699 107.8726 112.0706 113.7329 109.8565 123.7276 119.3404 116.926 110.6359 110.0658 110.3082 108.4496 108.7122 108.6137 122.2831 115.9797 121.7369 122.486 117.9933 119.513 119.6285 120.8679 119.5034 118.9665 120.4293 120.6034 115.9516 123.7421 120.2522 110.3372 122.5479 127.1099 114.9995 121.6766 123.3216 117.6629 121.4373 120.7831 119.7397 119.2096 121.0503 119.6166 119.8678 120.5155 119.3546 120.5371 120.1078 119.4422 120.4901 120.0654 119.5205 119.4195 121.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -12.4003 -130.3565 107.2444 28.5867 -93.3951 145.5924 -10.8176 106.41 -132.4578 27.9498 -91.6583 148.3722 156.2593 -26.4166 128.8648 -55.0349 -174.4314 -0.4848 96.9999 -141.5851 -22.5744 -75.6911 45.7239 164.7346 0.4929 -178.7509 173.8925 -5.3513 0.3379 -179.1224 -0.264 178.9368 -0.0562 179.3941 56.6081 -64.5153 175.4619 -59.5733 179.3033 59.2805 -179.9039 58.9728 -61.05 49.8141 -131.1028 168.0473 -12.8696 -71.4067 107.6763 -33.8245 84.5243 -150.1203 85.9894 -155.6617 -30.3064 -146.6637 -28.3148 97.0405 64.1229 -55.717 -175.5526 -50.0028 -169.8427 70.3217 -177.7438 62.4163 -57.4193 -0.0024 179.7861 -179.1058 0.6826 -179.8513 1.1632 -0.7067 -179.6921 179.499 -0.6263 -0.302 179.5726 0.3427 -179.3342 179.3133 -0.3636 177.3327 -0.0913 -2.5436 -179.9677 -177.1413 0.0731 2.535 179.7495 176.3549 -3.4028 0.2277 -179.53 -176.6218 3.4853 -0.6423 179.4648 0.306 -179.9378 -179.9409 -0.1847 0.5159 179.9642 -179.5918 -0.1435 179.6289 -0.43 -0.1284 179.8128 179.958 0.0168 0.5073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2683.8502287955 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530764088 0.000000 10.628670 0.000000 3.045798 11.419693 0.000000 4.586297 10.340091 2.280096 0.000000 5.016455 5.905541 6.399370 6.311566 0.000000 4.486844 12.168440 2.833289 2.880898 7.860989 0.000000 5.770568 12.441298 3.897730 3.213031 8.654555 1.359726 0.000000 6.047943 14.309336 4.065118 4.449787 9.913108 2.194556 2.265506 0.000000 3.201892 10.343756 1.421585 1.418934 5.719228 2.477612 3.356717 4.309440 0.000000 4.355083 11.862078 1.440966 2.313280 7.101569 3.596830 4.324326 4.361116 2.326926 0.000000 3.435570 10.859904 2.408780 2.423270 6.439751 1.449395 2.452431 3.603217 1.546278 3.498741 0.000000 5.210902 11.554333 2.298307 1.432186 7.397576 3.215310 3.482861 4.079585 2.314049 1.528276 3.286673 0.000000 2.778316 9.022768 2.453027 2.405291 4.188340 3.818250 4.677116 5.782568 1.531118 3.330982 2.528599 3.497982 0.000000 4.654527 11.361537 2.447174 3.117082 6.580728 4.995533 5.728128 5.881760 3.171457 1.523303 4.609428 2.564268 3.552463 0.000000 1.763626 9.053272 3.037926 3.731091 3.628201 4.575853 5.636116 6.476400 2.587562 4.131805 3.242097 4.664878 1.402386 4.189944 0.000000 4.044936 7.875072 3.594275 2.700559 3.684604 4.737924 5.306231 6.735880 2.529487 4.098500 3.501748 3.921008 1.398441 4.049640 2.387153 0.000000 2.681625 8.025592 4.365468 4.830191 2.346221 5.894183 6.886974 7.850370 3.864429 5.325307 4.504107 5.831706 2.439354 5.098987 1.390212 2.767724 0.000000 4.542432 6.654015 4.777451 4.081598 2.441694 6.025184 6.619101 8.070250 3.829894 5.302264 4.700429 5.251658 2.444487 4.986236 2.781156 1.389940 2.415116 0.000000 3.992665 6.749007 5.081924 4.966146 1.375408 6.510992 7.308701 8.554839 4.346360 5.817526 5.104136 6.072577 2.816084 5.442123 2.404873 2.397696 1.391917 1.393286 0.000000 4.730193 13.350222 2.992852 3.743791 8.723237 1.352680 2.214741 1.320789 3.259189 3.634914 2.525273 3.613184 4.654721 5.112635 5.222236 5.735347 6.597596 7.017812 7.381540 0.000000 6.513999 13.736893 4.444533 4.114914 9.810318 2.091592 1.322258 1.363805 4.278531 4.675606 3.485275 3.948809 5.721464 6.169335 6.616587 6.446876 7.933892 7.793359 8.449011 2.096730 0.000000 6.263928 4.523148 7.420691 6.967426 1.384445 8.655790 9.293458 10.767979 6.575972 8.040277 7.242736 8.129787 5.079552 7.522374 4.769275 4.267141 3.593930 2.892499 2.390158 9.639619 10.514322 0.000000 7.358595 4.022161 8.390101 7.912751 2.374349 9.831979 10.451198 11.899695 7.633694 8.855453 8.445317 8.975360 6.151643 8.141056 5.875627 5.256544 4.683630 3.873630 3.487487 10.786875 11.651246 1.390465 0.000000 6.663634 4.021450 7.769664 7.068623 2.423263 8.551641 9.057520 10.725252 6.731306 8.470467 7.155264 8.359772 5.326019 8.166562 5.162172 4.451034 4.148912 3.215400 3.007473 9.650979 10.336893 1.393793 2.420696 0.000000 8.627717 2.727357 9.550373 8.844009 3.653521 10.808791 11.311400 12.907504 8.690318 9.973213 9.439809 9.947458 7.250445 9.285154 7.095410 6.222935 5.947016 4.863449 4.690948 11.843314 12.549049 2.407390 1.393007 2.794839 0.000000 8.039677 2.727361 9.004057 8.089620 3.683729 9.651761 10.030040 11.826432 7.902564 9.626351 8.298942 9.388029 6.558210 9.301395 6.512373 5.551859 5.532459 4.350552 4.341765 10.812306 11.331513 2.407268 2.793050 1.391275 2.424141 0.000000 8.913695 1.758312 9.812760 8.910934 4.147427 10.715103 11.107476 12.861646 8.796655 10.311035 9.362304 10.123383 7.413126 9.801772 7.354837 6.336400 6.287786 5.047007 5.020873 11.842532 12.390079 2.764843 2.403461 2.404480 1.391368 1.393036 0.000000 4.844043 12.946141 2.036887 3.226167 8.072647 3.832628 4.551195 4.033104 3.177264 1.091997 4.063885 2.184061 4.295829 2.170086 4.954404 5.164532 6.190190 6.364041 6.801367 3.478992 4.595848 9.065436 9.879869 9.512100 11.024682 10.689885 11.383148 0.000000 2.719274 11.028523 2.694984 3.358939 6.306244 2.079435 3.257929 3.996145 2.170585 4.025883 1.088841 4.151777 2.755413 5.042356 2.967078 3.923104 4.201901 4.935208 5.041068 2.772514 4.135888 7.219744 8.468854 7.165095 9.525622 8.382009 9.474839 4.496579 0.000000 4.103255 10.234693 3.341705 2.661003 6.307445 2.061010 2.533213 4.229251 2.161013 4.296753 1.088436 3.790041 2.761030 5.305214 3.580780 3.362182 4.644543 4.480254 5.016992 3.346426 3.781269 6.931487 8.171367 6.652391 9.047538 7.696044 8.824792 4.965208 1.779457 0.000000 5.699945 12.376943 2.774248 2.081779 8.292389 2.780438 2.800318 3.193648 2.838815 2.188405 3.328669 1.094059 4.238121 3.479855 5.367382 4.760133 6.618405 6.132987 6.939878 3.020640 3.005917 9.019115 9.929948 9.148400 10.880009 10.163814 10.974960 2.397563 4.224784 3.838688 0.000000 6.074734 11.477451 3.241707 2.049201 7.671230 4.227232 4.294154 4.973477 3.191043 2.206038 4.261344 1.090579 4.113932 2.695419 5.339103 4.219082 6.367451 5.453989 6.412268 4.649859 4.722702 8.293992 9.010640 8.561826 9.910340 9.496023 10.121922 2.811739 5.162417 4.619719 1.787981 0.000000 4.586777 10.289682 2.749409 2.855826 5.693507 5.173555 5.853069 6.391759 2.997818 2.164992 4.538252 2.756317 2.989177 1.092547 3.724269 3.184658 4.459179 4.018207 4.581097 5.552973 6.498537 6.546258 7.133609 7.192306 8.240405 8.284957 8.749199 3.075783 5.012318 5.054209 3.817417 2.760128 0.000000 4.285818 11.647472 2.676092 3.939506 6.514098 5.454197 6.364099 6.298391 3.637157 2.157101 4.997827 3.491502 3.831110 1.091602 4.100923 4.505922 4.934267 5.282619 5.464400 5.423984 6.767570 7.587886 8.182352 8.347822 9.412688 9.551669 10.023708 2.523589 5.210162 5.791116 4.315126 3.759566 1.772037 0.000000 5.736537 11.935036 3.389076 3.752728 7.422241 5.715600 6.290405 6.342147 4.094344 2.161893 5.498537 2.906053 4.552428 1.093911 5.259856 4.879535 6.110104 5.784761 6.339564 5.756787 6.602873 8.286725 8.791142 8.958939 9.880329 10.023561 10.437654 2.496991 6.018554 6.159688 3.734151 2.679731 1.776835 1.774972 0.000000 4.907212 8.084601 3.824557 2.271791 4.573256 4.668280 4.978347 6.568068 2.683397 4.045307 3.645080 3.492454 2.131872 4.088840 3.364582 1.081454 3.849132 2.140665 3.378271 5.732691 6.111259 4.948032 5.835776 5.006262 6.652754 5.930022 6.681377 5.117409 4.320656 3.387511 4.301434 3.606985 3.228571 4.773180 4.751561 0.000000 2.795973 8.329415 5.067189 5.813588 2.544069 6.617289 7.694602 8.500499 4.740848 6.090559 5.257814 6.745672 3.419860 5.826637 2.155204 3.849137 1.081439 3.390894 2.142326 7.207415 8.693024 3.866504 4.877622 4.505600 6.173663 5.882644 6.584567 6.863294 4.771555 5.458550 7.503050 7.323575 5.279456 5.488972 6.842231 4.930545 0.000000 5.624146 5.820031 5.677678 4.673243 2.716737 6.811841 7.253013 8.845194 4.680177 6.042188 5.544637 5.825249 3.419472 5.639726 3.862971 2.150698 3.398458 1.081848 2.155545 7.868258 8.451121 2.645905 3.412174 2.868579 4.184426 3.746353 4.310926 7.126951 5.879212 5.200338 6.717061 5.857149 4.598355 6.027474 6.308800 2.470636 4.287155 0.000000 4.141084 13.521219 2.769242 4.155734 8.552819 2.135641 3.239046 2.150530 3.387246 3.569642 2.847388 3.983657 4.634121 4.930829 4.945072 5.869100 6.313115 7.070931 7.252709 1.078029 3.154951 9.584204 10.713688 9.710608 11.850033 10.945626 11.942959 3.301527 2.753955 3.832655 3.591329 5.045920 5.460655 5.025429 5.640710 6.036977 6.799620 8.003296 0.000000 7.584425 14.359739 5.429825 4.866116 10.709468 3.132114 2.100484 2.154531 5.224443 5.501960 4.472749 4.619149 6.654056 6.966009 7.620109 7.260969 8.915548 8.608851 9.352313 3.137910 1.079287 11.341831 12.461192 11.105358 13.298148 12.028869 13.086226 5.381183 5.166066 4.628288 3.602496 5.228713 7.293320 7.634116 7.286524 6.812271 9.706627 9.188482 4.167943 0.000000 7.343914 4.887868 8.373120 8.089470 2.577788 10.091003 10.787896 12.082828 7.781186 8.761883 8.724711 9.028709 6.307330 7.896635 5.949240 5.513687 4.748685 4.187984 3.688941 10.949420 11.931372 2.138979 1.082773 3.393923 2.160742 3.875629 3.393629 9.745971 8.724193 8.577303 10.031990 9.035798 6.926511 7.838728 8.498985 6.135589 4.854103 3.849595 10.796593 12.772415 0.000000 6.069778 4.880989 7.247828 6.572413 2.666971 7.769069 8.273151 9.959650 6.144300 8.070316 6.376896 7.923826 4.809720 7.952185 4.645446 4.081336 3.780455 3.058244 2.857467 8.889010 9.561372 2.149150 3.398103 1.082959 3.877729 2.153732 3.391321 9.085561 6.340893 5.819641 8.626993 8.235940 7.041881 8.150862 8.811831 4.671441 4.181686 2.971317 8.973553 10.334463 4.279900 0.000000 9.506648 2.862894 10.367334 9.667097 4.526428 11.749457 12.247928 13.816783 9.566581 10.702452 10.395939 10.701933 8.137914 9.905841 7.988043 7.093363 6.831609 5.749971 5.592904 12.760682 13.468078 3.392354 2.154920 3.877037 1.082237 3.401933 2.148915 11.744649 10.501448 10.034014 11.667501 10.591816 8.860052 10.014301 10.426332 7.480451 7.020621 5.034201 12.752333 14.207937 2.501376 4.959941 0.000000 8.547440 2.861482 9.466168 8.421424 4.570299 9.809354 10.084479 11.986283 8.273324 10.128825 8.503896 9.771291 7.025327 9.936768 7.056860 6.031511 6.186044 4.973255 5.071354 11.025976 11.402839 3.392792 3.875307 2.152922 3.401431 1.082307 2.150026 11.187477 8.607090 7.790209 10.466810 9.902295 8.937364 10.248050 10.669838 6.318391 6.564040 4.385276 11.234079 12.044735 4.957916 2.490323 4.290238 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767430 0.0629865 0.0604210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.77D-07 NBFU= 709 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= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94288033596 -2044.94288034 1 2.038244403523e+03 -1.017522733260e+04 3.408242896351e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.68% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.59D+02 8.89D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.32D+01 1.33D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 8.25D-01 5.53D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.25D-03 3.86D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.24D-05 2.30D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.17D-08 1.08D-05. 63 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.03D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.96D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.045 14.521 245.071 13.258 4.268 207.126 496.434 32.899 414.970 26.874 19.443 328.989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82492.100S Mon Jul 5 12:16:36 2021 8.51240348e-01 -5.09409406e-01 8.18431182e-01 3.90045240e+02 1.45213358e+01 2.45071022e+02 1.32584163e+01 4.26810040e+00 2.07125854e+02 -3.6985 -0.0022 -0.0012 -0.0011 0.4650 1.4567 9.2253 20.4216 32.2585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF52/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF52 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8502287955 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530764088 0.000000 10.628670 0.000000 3.045798 11.419693 0.000000 4.586297 10.340091 2.280096 0.000000 5.016455 5.905541 6.399370 6.311566 0.000000 4.486844 12.168440 2.833289 2.880898 7.860989 0.000000 5.770568 12.441298 3.897730 3.213031 8.654555 1.359726 0.000000 6.047943 14.309336 4.065118 4.449787 9.913108 2.194556 2.265506 0.000000 3.201892 10.343756 1.421585 1.418934 5.719228 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4.760133 6.618405 6.132987 6.939878 3.020640 3.005917 9.019115 9.929948 9.148400 10.880009 10.163814 10.974960 2.397563 4.224784 3.838688 0.000000 6.074734 11.477451 3.241707 2.049201 7.671230 4.227232 4.294154 4.973477 3.191043 2.206038 4.261344 1.090579 4.113932 2.695419 5.339103 4.219082 6.367451 5.453989 6.412268 4.649859 4.722702 8.293992 9.010640 8.561826 9.910340 9.496023 10.121922 2.811739 5.162417 4.619719 1.787981 0.000000 4.586777 10.289682 2.749409 2.855826 5.693507 5.173555 5.853069 6.391759 2.997818 2.164992 4.538252 2.756317 2.989177 1.092547 3.724269 3.184658 4.459179 4.018207 4.581097 5.552973 6.498537 6.546258 7.133609 7.192306 8.240405 8.284957 8.749199 3.075783 5.012318 5.054209 3.817417 2.760128 0.000000 4.285818 11.647472 2.676092 3.939506 6.514098 5.454197 6.364099 6.298391 3.637157 2.157101 4.997827 3.491502 3.831110 1.091602 4.100923 4.505922 4.934267 5.282619 5.464400 5.423984 6.767570 7.587886 8.182352 8.347822 9.412688 9.551669 10.023708 2.523589 5.210162 5.791116 4.315126 3.759566 1.772037 0.000000 5.736537 11.935036 3.389076 3.752728 7.422241 5.715600 6.290405 6.342147 4.094344 2.161893 5.498537 2.906053 4.552428 1.093911 5.259856 4.879535 6.110104 5.784761 6.339564 5.756787 6.602873 8.286725 8.791142 8.958939 9.880329 10.023561 10.437654 2.496991 6.018554 6.159688 3.734151 2.679731 1.776835 1.774972 0.000000 4.907212 8.084601 3.824557 2.271791 4.573256 4.668280 4.978347 6.568068 2.683397 4.045307 3.645080 3.492454 2.131872 4.088840 3.364582 1.081454 3.849132 2.140665 3.378271 5.732691 6.111259 4.948032 5.835776 5.006262 6.652754 5.930022 6.681377 5.117409 4.320656 3.387511 4.301434 3.606985 3.228571 4.773180 4.751561 0.000000 2.795973 8.329415 5.067189 5.813588 2.544069 6.617289 7.694602 8.500499 4.740848 6.090559 5.257814 6.745672 3.419860 5.826637 2.155204 3.849137 1.081439 3.390894 2.142326 7.207415 8.693024 3.866504 4.877622 4.505600 6.173663 5.882644 6.584567 6.863294 4.771555 5.458550 7.503050 7.323575 5.279456 5.488972 6.842231 4.930545 0.000000 5.624146 5.820031 5.677678 4.673243 2.716737 6.811841 7.253013 8.845194 4.680177 6.042188 5.544637 5.825249 3.419472 5.639726 3.862971 2.150698 3.398458 1.081848 2.155545 7.868258 8.451121 2.645905 3.412174 2.868579 4.184426 3.746353 4.310926 7.126951 5.879212 5.200338 6.717061 5.857149 4.598355 6.027474 6.308800 2.470636 4.287155 0.000000 4.141084 13.521219 2.769242 4.155734 8.552819 2.135641 3.239046 2.150530 3.387246 3.569642 2.847388 3.983657 4.634121 4.930829 4.945072 5.869100 6.313115 7.070931 7.252709 1.078029 3.154951 9.584204 10.713688 9.710608 11.850033 10.945626 11.942959 3.301527 2.753955 3.832655 3.591329 5.045920 5.460655 5.025429 5.640710 6.036977 6.799620 8.003296 0.000000 7.584425 14.359739 5.429825 4.866116 10.709468 3.132114 2.100484 2.154531 5.224443 5.501960 4.472749 4.619149 6.654056 6.966009 7.620109 7.260969 8.915548 8.608851 9.352313 3.137910 1.079287 11.341831 12.461192 11.105358 13.298148 12.028869 13.086226 5.381183 5.166066 4.628288 3.602496 5.228713 7.293320 7.634116 7.286524 6.812271 9.706627 9.188482 4.167943 0.000000 7.343914 4.887868 8.373120 8.089470 2.577788 10.091003 10.787896 12.082828 7.781186 8.761883 8.724711 9.028709 6.307330 7.896635 5.949240 5.513687 4.748685 4.187984 3.688941 10.949420 11.931372 2.138979 1.082773 3.393923 2.160742 3.875629 3.393629 9.745971 8.724193 8.577303 10.031990 9.035798 6.926511 7.838728 8.498985 6.135589 4.854103 3.849595 10.796593 12.772415 0.000000 6.069778 4.880989 7.247828 6.572413 2.666971 7.769069 8.273151 9.959650 6.144300 8.070316 6.376896 7.923826 4.809720 7.952185 4.645446 4.081336 3.780455 3.058244 2.857467 8.889010 9.561372 2.149150 3.398103 1.082959 3.877729 2.153732 3.391321 9.085561 6.340893 5.819641 8.626993 8.235940 7.041881 8.150862 8.811831 4.671441 4.181686 2.971317 8.973553 10.334463 4.279900 0.000000 9.506648 2.862894 10.367334 9.667097 4.526428 11.749457 12.247928 13.816783 9.566581 10.702452 10.395939 10.701933 8.137914 9.905841 7.988043 7.093363 6.831609 5.749971 5.592904 12.760682 13.468078 3.392354 2.154920 3.877037 1.082237 3.401933 2.148915 11.744649 10.501448 10.034014 11.667501 10.591816 8.860052 10.014301 10.426332 7.480451 7.020621 5.034201 12.752333 14.207937 2.501376 4.959941 0.000000 8.547440 2.861482 9.466168 8.421424 4.570299 9.809354 10.084479 11.986283 8.273324 10.128825 8.503896 9.771291 7.025327 9.936768 7.056860 6.031511 6.186044 4.973255 5.071354 11.025976 11.402839 3.392792 3.875307 2.152922 3.401431 1.082307 2.150026 11.187477 8.607090 7.790209 10.466810 9.902295 8.937364 10.248050 10.669838 6.318391 6.564040 4.385276 11.234079 12.044735 4.957916 2.490323 4.290238 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767430 0.0629865 0.0604210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.77D-07 NBFU= 709 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= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94288033602 -2044.94288034 1 2.038244403884e+03 -1.017522733395e+04 3.408242897342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT510.300S Mon Jul 5 12:17:09 2021 GINC-CIBELES07 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9428803 RMSD=5.694e-09 Dipole=-0.5701401,-1.0014765,-0.5708961 Quadrupole=-10.8675528,3.4527481,7.4148048,-8.8084727,-7.8937764,3.1513745 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7636504995 -1.0439156494 2.7679991483 0 -7.6660059473 -0.2279511756 -2.0677435353 0 3.491180589 -0.3248271928 0.3647851696 0 2.5734809395 0.9707075767 -1.2717520809 0 -2.7019633524 -1.9103020864 0.6531733642 0 3.8399392247 2.4437367368 0.8556510877 0 4.0050047836 3.5259759607 0.0491975856 0 5.9994882697 2.8338475521 0.8710935207 0 2.4211026016 0.5666073136 0.079861229 0 4.1265180972 -0.6969344508 -0.8738697477 0 2.5509342236 1.7982227775 1.0057347981 0 3.8580931146 0.5376703775 -1.7337113058 0 1.0514053626 -0.0946512293 0.2558998215 0 3.5401171038 -1.9885193595 -1.4292035279 0 0.6770504262 -0.818344685 1.3973080095 0 0.094822066 0.0306276516 -0.7564685903 0 -0.5807302802 -1.3986439938 1.5153385172 0 -1.1692570493 -0.5398641472 -0.6638623528 0 -1.5028133819 -1.2587559345 0.4820785714 0 5.0432520996 2.0457900907 1.3283253304 0 5.312013055 3.7206845811 0.0959409219 0 -3.8304888256 -1.4709160363 -0.0176901995 0 -4.5604964375 -2.4104578941 -0.7372332673 0 -4.2716282617 -0.1529583713 0.0873990543 0 -5.7447178837 -2.0318357711 -1.365511814 0 -5.4494520279 0.2304454803 -0.5461464782 0 -6.1769601551 -0.7128940465 -1.268221979 0 5.1889185942 -0.8126461903 -0.6494277339 0 2.4220955909 1.4928407587 2.0429021935 0 1.7837057646 2.5231044633 0.740027318 0 4.6034773145 1.321845374 -1.5711171208 0 3.7749553739 0.3208180054 -2.7992751142 0 2.4874211247 -1.8532478553 -1.6884188256 0 3.6131780326 -2.7835081636 -0.6847244524 0 4.0852445329 -2.2983941885 -2.3255600823 0 0.36699187 0.5810299038 -1.6467070556 0 -0.8522346854 -1.9596371152 2.3991271015 0 -1.8800964971 -0.4309721956 -1.4720977314 0 5.1585776353 1.1907233018 1.9746289674 0 5.7837099701 4.5313850166 -0.4380327199 0 -4.1981278882 -3.4291079974 -0.7958649897 0 -3.6958625813 0.5645448351 0.6587860711 0 -6.3235952077 -2.7527433751 -1.9280324979 0 -5.8053657208 1.2499673553 -0.4734241572 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF52/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF52 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2683.8502287955 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530764088 0.000000 10.628670 0.000000 3.045798 11.419693 0.000000 4.586297 10.340091 2.280096 0.000000 5.016455 5.905541 6.399370 6.311566 0.000000 4.486844 12.168440 2.833289 2.880898 7.860989 0.000000 5.770568 12.441298 3.897730 3.213031 8.654555 1.359726 0.000000 6.047943 14.309336 4.065118 4.449787 9.913108 2.194556 2.265506 0.000000 3.201892 10.343756 1.421585 1.418934 5.719228 2.477612 3.356717 4.309440 0.000000 4.355083 11.862078 1.440966 2.313280 7.101569 3.596830 4.324326 4.361116 2.326926 0.000000 3.435570 10.859904 2.408780 2.423270 6.439751 1.449395 2.452431 3.603217 1.546278 3.498741 0.000000 5.210902 11.554333 2.298307 1.432186 7.397576 3.215310 3.482861 4.079585 2.314049 1.528276 3.286673 0.000000 2.778316 9.022768 2.453027 2.405291 4.188340 3.818250 4.677116 5.782568 1.531118 3.330982 2.528599 3.497982 0.000000 4.654527 11.361537 2.447174 3.117082 6.580728 4.995533 5.728128 5.881760 3.171457 1.523303 4.609428 2.564268 3.552463 0.000000 1.763626 9.053272 3.037926 3.731091 3.628201 4.575853 5.636116 6.476400 2.587562 4.131805 3.242097 4.664878 1.402386 4.189944 0.000000 4.044936 7.875072 3.594275 2.700559 3.684604 4.737924 5.306231 6.735880 2.529487 4.098500 3.501748 3.921008 1.398441 4.049640 2.387153 0.000000 2.681625 8.025592 4.365468 4.830191 2.346221 5.894183 6.886974 7.850370 3.864429 5.325307 4.504107 5.831706 2.439354 5.098987 1.390212 2.767724 0.000000 4.542432 6.654015 4.777451 4.081598 2.441694 6.025184 6.619101 8.070250 3.829894 5.302264 4.700429 5.251658 2.444487 4.986236 2.781156 1.389940 2.415116 0.000000 3.992665 6.749007 5.081924 4.966146 1.375408 6.510992 7.308701 8.554839 4.346360 5.817526 5.104136 6.072577 2.816084 5.442123 2.404873 2.397696 1.391917 1.393286 0.000000 4.730193 13.350222 2.992852 3.743791 8.723237 1.352680 2.214741 1.320789 3.259189 3.634914 2.525273 3.613184 4.654721 5.112635 5.222236 5.735347 6.597596 7.017812 7.381540 0.000000 6.513999 13.736893 4.444533 4.114914 9.810318 2.091592 1.322258 1.363805 4.278531 4.675606 3.485275 3.948809 5.721464 6.169335 6.616587 6.446876 7.933892 7.793359 8.449011 2.096730 0.000000 6.263928 4.523148 7.420691 6.967426 1.384445 8.655790 9.293458 10.767979 6.575972 8.040277 7.242736 8.129787 5.079552 7.522374 4.769275 4.267141 3.593930 2.892499 2.390158 9.639619 10.514322 0.000000 7.358595 4.022161 8.390101 7.912751 2.374349 9.831979 10.451198 11.899695 7.633694 8.855453 8.445317 8.975360 6.151643 8.141056 5.875627 5.256544 4.683630 3.873630 3.487487 10.786875 11.651246 1.390465 0.000000 6.663634 4.021450 7.769664 7.068623 2.423263 8.551641 9.057520 10.725252 6.731306 8.470467 7.155264 8.359772 5.326019 8.166562 5.162172 4.451034 4.148912 3.215400 3.007473 9.650979 10.336893 1.393793 2.420696 0.000000 8.627717 2.727357 9.550373 8.844009 3.653521 10.808791 11.311400 12.907504 8.690318 9.973213 9.439809 9.947458 7.250445 9.285154 7.095410 6.222935 5.947016 4.863449 4.690948 11.843314 12.549049 2.407390 1.393007 2.794839 0.000000 8.039677 2.727361 9.004057 8.089620 3.683729 9.651761 10.030040 11.826432 7.902564 9.626351 8.298942 9.388029 6.558210 9.301395 6.512373 5.551859 5.532459 4.350552 4.341765 10.812306 11.331513 2.407268 2.793050 1.391275 2.424141 0.000000 8.913695 1.758312 9.812760 8.910934 4.147427 10.715103 11.107476 12.861646 8.796655 10.311035 9.362304 10.123383 7.413126 9.801772 7.354837 6.336400 6.287786 5.047007 5.020873 11.842532 12.390079 2.764843 2.403461 2.404480 1.391368 1.393036 0.000000 4.844043 12.946141 2.036887 3.226167 8.072647 3.832628 4.551195 4.033104 3.177264 1.091997 4.063885 2.184061 4.295829 2.170086 4.954404 5.164532 6.190190 6.364041 6.801367 3.478992 4.595848 9.065436 9.879869 9.512100 11.024682 10.689885 11.383148 0.000000 2.719274 11.028523 2.694984 3.358939 6.306244 2.079435 3.257929 3.996145 2.170585 4.025883 1.088841 4.151777 2.755413 5.042356 2.967078 3.923104 4.201901 4.935208 5.041068 2.772514 4.135888 7.219744 8.468854 7.165095 9.525622 8.382009 9.474839 4.496579 0.000000 4.103255 10.234693 3.341705 2.661003 6.307445 2.061010 2.533213 4.229251 2.161013 4.296753 1.088436 3.790041 2.761030 5.305214 3.580780 3.362182 4.644543 4.480254 5.016992 3.346426 3.781269 6.931487 8.171367 6.652391 9.047538 7.696044 8.824792 4.965208 1.779457 0.000000 5.699945 12.376943 2.774248 2.081779 8.292389 2.780438 2.800318 3.193648 2.838815 2.188405 3.328669 1.094059 4.238121 3.479855 5.367382 4.760133 6.618405 6.132987 6.939878 3.020640 3.005917 9.019115 9.929948 9.148400 10.880009 10.163814 10.974960 2.397563 4.224784 3.838688 0.000000 6.074734 11.477451 3.241707 2.049201 7.671230 4.227232 4.294154 4.973477 3.191043 2.206038 4.261344 1.090579 4.113932 2.695419 5.339103 4.219082 6.367451 5.453989 6.412268 4.649859 4.722702 8.293992 9.010640 8.561826 9.910340 9.496023 10.121922 2.811739 5.162417 4.619719 1.787981 0.000000 4.586777 10.289682 2.749409 2.855826 5.693507 5.173555 5.853069 6.391759 2.997818 2.164992 4.538252 2.756317 2.989177 1.092547 3.724269 3.184658 4.459179 4.018207 4.581097 5.552973 6.498537 6.546258 7.133609 7.192306 8.240405 8.284957 8.749199 3.075783 5.012318 5.054209 3.817417 2.760128 0.000000 4.285818 11.647472 2.676092 3.939506 6.514098 5.454197 6.364099 6.298391 3.637157 2.157101 4.997827 3.491502 3.831110 1.091602 4.100923 4.505922 4.934267 5.282619 5.464400 5.423984 6.767570 7.587886 8.182352 8.347822 9.412688 9.551669 10.023708 2.523589 5.210162 5.791116 4.315126 3.759566 1.772037 0.000000 5.736537 11.935036 3.389076 3.752728 7.422241 5.715600 6.290405 6.342147 4.094344 2.161893 5.498537 2.906053 4.552428 1.093911 5.259856 4.879535 6.110104 5.784761 6.339564 5.756787 6.602873 8.286725 8.791142 8.958939 9.880329 10.023561 10.437654 2.496991 6.018554 6.159688 3.734151 2.679731 1.776835 1.774972 0.000000 4.907212 8.084601 3.824557 2.271791 4.573256 4.668280 4.978347 6.568068 2.683397 4.045307 3.645080 3.492454 2.131872 4.088840 3.364582 1.081454 3.849132 2.140665 3.378271 5.732691 6.111259 4.948032 5.835776 5.006262 6.652754 5.930022 6.681377 5.117409 4.320656 3.387511 4.301434 3.606985 3.228571 4.773180 4.751561 0.000000 2.795973 8.329415 5.067189 5.813588 2.544069 6.617289 7.694602 8.500499 4.740848 6.090559 5.257814 6.745672 3.419860 5.826637 2.155204 3.849137 1.081439 3.390894 2.142326 7.207415 8.693024 3.866504 4.877622 4.505600 6.173663 5.882644 6.584567 6.863294 4.771555 5.458550 7.503050 7.323575 5.279456 5.488972 6.842231 4.930545 0.000000 5.624146 5.820031 5.677678 4.673243 2.716737 6.811841 7.253013 8.845194 4.680177 6.042188 5.544637 5.825249 3.419472 5.639726 3.862971 2.150698 3.398458 1.081848 2.155545 7.868258 8.451121 2.645905 3.412174 2.868579 4.184426 3.746353 4.310926 7.126951 5.879212 5.200338 6.717061 5.857149 4.598355 6.027474 6.308800 2.470636 4.287155 0.000000 4.141084 13.521219 2.769242 4.155734 8.552819 2.135641 3.239046 2.150530 3.387246 3.569642 2.847388 3.983657 4.634121 4.930829 4.945072 5.869100 6.313115 7.070931 7.252709 1.078029 3.154951 9.584204 10.713688 9.710608 11.850033 10.945626 11.942959 3.301527 2.753955 3.832655 3.591329 5.045920 5.460655 5.025429 5.640710 6.036977 6.799620 8.003296 0.000000 7.584425 14.359739 5.429825 4.866116 10.709468 3.132114 2.100484 2.154531 5.224443 5.501960 4.472749 4.619149 6.654056 6.966009 7.620109 7.260969 8.915548 8.608851 9.352313 3.137910 1.079287 11.341831 12.461192 11.105358 13.298148 12.028869 13.086226 5.381183 5.166066 4.628288 3.602496 5.228713 7.293320 7.634116 7.286524 6.812271 9.706627 9.188482 4.167943 0.000000 7.343914 4.887868 8.373120 8.089470 2.577788 10.091003 10.787896 12.082828 7.781186 8.761883 8.724711 9.028709 6.307330 7.896635 5.949240 5.513687 4.748685 4.187984 3.688941 10.949420 11.931372 2.138979 1.082773 3.393923 2.160742 3.875629 3.393629 9.745971 8.724193 8.577303 10.031990 9.035798 6.926511 7.838728 8.498985 6.135589 4.854103 3.849595 10.796593 12.772415 0.000000 6.069778 4.880989 7.247828 6.572413 2.666971 7.769069 8.273151 9.959650 6.144300 8.070316 6.376896 7.923826 4.809720 7.952185 4.645446 4.081336 3.780455 3.058244 2.857467 8.889010 9.561372 2.149150 3.398103 1.082959 3.877729 2.153732 3.391321 9.085561 6.340893 5.819641 8.626993 8.235940 7.041881 8.150862 8.811831 4.671441 4.181686 2.971317 8.973553 10.334463 4.279900 0.000000 9.506648 2.862894 10.367334 9.667097 4.526428 11.749457 12.247928 13.816783 9.566581 10.702452 10.395939 10.701933 8.137914 9.905841 7.988043 7.093363 6.831609 5.749971 5.592904 12.760682 13.468078 3.392354 2.154920 3.877037 1.082237 3.401933 2.148915 11.744649 10.501448 10.034014 11.667501 10.591816 8.860052 10.014301 10.426332 7.480451 7.020621 5.034201 12.752333 14.207937 2.501376 4.959941 0.000000 8.547440 2.861482 9.466168 8.421424 4.570299 9.809354 10.084479 11.986283 8.273324 10.128825 8.503896 9.771291 7.025327 9.936768 7.056860 6.031511 6.186044 4.973255 5.071354 11.025976 11.402839 3.392792 3.875307 2.152922 3.401431 1.082307 2.150026 11.187477 8.607090 7.790209 10.466810 9.902295 8.937364 10.248050 10.669838 6.318391 6.564040 4.385276 11.234079 12.044735 4.957916 2.490323 4.290238 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767430 0.0629865 0.0604210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.35D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.77D-07 NBFU= 709 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= 717 717 717 717 717 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94288033602 -2044.94288034 1 2.038244403884e+03 -1.017522733395e+04 3.408242897342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5974 269.68 0.0199 0.000 99 107 0.10291 102 107 -0.12625 105 106 0.66835 -2044.77392878 2 Singlet-A 4.9035 252.85 0.3304 0.000 104 106 0.10943 105 107 0.67315 3 Singlet-A 4.9463 250.66 0.0266 0.000 99 107 -0.16033 102 107 -0.17915 102 109 -0.14342 103 106 0.10246 104 106 -0.15089 104 107 -0.10313 105 107 0.11677 105 108 0.56975 4 Singlet-A 5.2414 236.55 0.0298 0.000 102 106 -0.15681 103 106 -0.27204 104 106 0.49735 105 108 0.30903 105 109 -0.15198 5 Singlet-A 5.3383 232.25 0.0046 0.000 103 107 -0.15921 104 106 0.19431 104 107 0.27077 105 109 0.57448 6 Singlet-A 5.4586 227.14 0.1195 0.000 102 106 0.24538 102 107 -0.14329 103 106 0.34172 103 108 0.23317 104 106 0.29983 104 107 -0.26379 104 108 -0.15410 105 106 -0.11449 105 108 -0.11761 7 Singlet-A 5.4969 225.55 0.0084 0.000 99 107 -0.15399 102 106 0.12361 102 107 0.28440 102 108 -0.12055 103 106 0.28276 103 107 0.12114 103 108 -0.12487 104 106 0.14750 104 108 0.41439 105 106 0.10929 8 Singlet-A 5.5672 222.70 0.0568 0.000 101 106 -0.16432 102 106 0.50388 102 107 0.10003 103 106 -0.32042 103 107 0.10002 103 108 -0.17089 104 107 -0.17078 9 Singlet-A 5.6177 220.70 0.0360 0.000 100 107 0.10905 101 107 0.17081 102 106 0.15236 102 107 -0.10970 103 107 0.35695 103 109 0.16919 104 107 0.42047 104 108 -0.16041 105 109 -0.10843 10 Singlet-A 5.6678 218.75 0.0021 0.000 103 107 -0.12745 105 110 -0.25475 105 111 0.59446 PT35245.800S Mon Jul 5 12:53:53 2021 GINC-CIBELES07 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9428803 RMSD=6.679e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7636504995 -1.0439156494 2.7679991483 0 -7.6660059473 -0.2279511756 -2.0677435353 0 3.491180589 -0.3248271928 0.3647851696 0 2.5734809395 0.9707075767 -1.2717520809 0 -2.7019633524 -1.9103020864 0.6531733642 0 3.8399392247 2.4437367368 0.8556510877 0 4.0050047836 3.5259759607 0.0491975856 0 5.9994882697 2.8338475521 0.8710935207 0 2.4211026016 0.5666073136 0.079861229 0 4.1265180972 -0.6969344508 -0.8738697477 0 2.5509342236 1.7982227775 1.0057347981 0 3.8580931146 0.5376703775 -1.7337113058 0 1.0514053626 -0.0946512293 0.2558998215 0 3.5401171038 -1.9885193595 -1.4292035279 0 0.6770504262 -0.818344685 1.3973080095 0 0.094822066 0.0306276516 -0.7564685903 0 -0.5807302802 -1.3986439938 1.5153385172 0 -1.1692570493 -0.5398641472 -0.6638623528 0 -1.5028133819 -1.2587559345 0.4820785714 0 5.0432520996 2.0457900907 1.3283253304 0 5.312013055 3.7206845811 0.0959409219 0 -3.8304888256 -1.4709160363 -0.0176901995 0 -4.5604964375 -2.4104578941 -0.7372332673 0 -4.2716282617 -0.1529583713 0.0873990543 0 -5.7447178837 -2.0318357711 -1.365511814 0 -5.4494520279 0.2304454803 -0.5461464782 0 -6.1769601551 -0.7128940465 -1.268221979 0 5.1889185942 -0.8126461903 -0.6494277339 0 2.4220955909 1.4928407587 2.0429021935 0 1.7837057646 2.5231044633 0.740027318 0 4.6034773145 1.321845374 -1.5711171208 0 3.7749553739 0.3208180054 -2.7992751142 0 2.4874211247 -1.8532478553 -1.6884188256 0 3.6131780326 -2.7835081636 -0.6847244524 0 4.0852445329 -2.2983941885 -2.3255600823 0 0.36699187 0.5810299038 -1.6467070556 0 -0.8522346854 -1.9596371152 2.3991271015 0 -1.8800964971 -0.4309721956 -1.4720977314 0 5.1585776353 1.1907233018 1.9746289674 0 5.7837099701 4.5313850166 -0.4380327199 0 -4.1981278882 -3.4291079974 -0.7958649897 0 -3.6958625813 0.5645448351 0.6587860711 0 -6.3235952077 -2.7527433751 -1.9280324979 0 -5.8053657208 1.2499673553 -0.4734241572 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF52/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF52 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2683.8502287955 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0530764088 0.000000 10.628670 0.000000 3.045798 11.419693 0.000000 4.586297 10.340091 2.280096 0.000000 5.016455 5.905541 6.399370 6.311566 0.000000 4.486844 12.168440 2.833289 2.880898 7.860989 0.000000 5.770568 12.441298 3.897730 3.213031 8.654555 1.359726 0.000000 6.047943 14.309336 4.065118 4.449787 9.913108 2.194556 2.265506 0.000000 3.201892 10.343756 1.421585 1.418934 5.719228 2.477612 3.356717 4.309440 0.000000 4.355083 11.862078 1.440966 2.313280 7.101569 3.596830 4.324326 4.361116 2.326926 0.000000 3.435570 10.859904 2.408780 2.423270 6.439751 1.449395 2.452431 3.603217 1.546278 3.498741 0.000000 5.210902 11.554333 2.298307 1.432186 7.397576 3.215310 3.482861 4.079585 2.314049 1.528276 3.286673 0.000000 2.778316 9.022768 2.453027 2.405291 4.188340 3.818250 4.677116 5.782568 1.531118 3.330982 2.528599 3.497982 0.000000 4.654527 11.361537 2.447174 3.117082 6.580728 4.995533 5.728128 5.881760 3.171457 1.523303 4.609428 2.564268 3.552463 0.000000 1.763626 9.053272 3.037926 3.731091 3.628201 4.575853 5.636116 6.476400 2.587562 4.131805 3.242097 4.664878 1.402386 4.189944 0.000000 4.044936 7.875072 3.594275 2.700559 3.684604 4.737924 5.306231 6.735880 2.529487 4.098500 3.501748 3.921008 1.398441 4.049640 2.387153 0.000000 2.681625 8.025592 4.365468 4.830191 2.346221 5.894183 6.886974 7.850370 3.864429 5.325307 4.504107 5.831706 2.439354 5.098987 1.390212 2.767724 0.000000 4.542432 6.654015 4.777451 4.081598 2.441694 6.025184 6.619101 8.070250 3.829894 5.302264 4.700429 5.251658 2.444487 4.986236 2.781156 1.389940 2.415116 0.000000 3.992665 6.749007 5.081924 4.966146 1.375408 6.510992 7.308701 8.554839 4.346360 5.817526 5.104136 6.072577 2.816084 5.442123 2.404873 2.397696 1.391917 1.393286 0.000000 4.730193 13.350222 2.992852 3.743791 8.723237 1.352680 2.214741 1.320789 3.259189 3.634914 2.525273 3.613184 4.654721 5.112635 5.222236 5.735347 6.597596 7.017812 7.381540 0.000000 6.513999 13.736893 4.444533 4.114914 9.810318 2.091592 1.322258 1.363805 4.278531 4.675606 3.485275 3.948809 5.721464 6.169335 6.616587 6.446876 7.933892 7.793359 8.449011 2.096730 0.000000 6.263928 4.523148 7.420691 6.967426 1.384445 8.655790 9.293458 10.767979 6.575972 8.040277 7.242736 8.129787 5.079552 7.522374 4.769275 4.267141 3.593930 2.892499 2.390158 9.639619 10.514322 0.000000 7.358595 4.022161 8.390101 7.912751 2.374349 9.831979 10.451198 11.899695 7.633694 8.855453 8.445317 8.975360 6.151643 8.141056 5.875627 5.256544 4.683630 3.873630 3.487487 10.786875 11.651246 1.390465 0.000000 6.663634 4.021450 7.769664 7.068623 2.423263 8.551641 9.057520 10.725252 6.731306 8.470467 7.155264 8.359772 5.326019 8.166562 5.162172 4.451034 4.148912 3.215400 3.007473 9.650979 10.336893 1.393793 2.420696 0.000000 8.627717 2.727357 9.550373 8.844009 3.653521 10.808791 11.311400 12.907504 8.690318 9.973213 9.439809 9.947458 7.250445 9.285154 7.095410 6.222935 5.947016 4.863449 4.690948 11.843314 12.549049 2.407390 1.393007 2.794839 0.000000 8.039677 2.727361 9.004057 8.089620 3.683729 9.651761 10.030040 11.826432 7.902564 9.626351 8.298942 9.388029 6.558210 9.301395 6.512373 5.551859 5.532459 4.350552 4.341765 10.812306 11.331513 2.407268 2.793050 1.391275 2.424141 0.000000 8.913695 1.758312 9.812760 8.910934 4.147427 10.715103 11.107476 12.861646 8.796655 10.311035 9.362304 10.123383 7.413126 9.801772 7.354837 6.336400 6.287786 5.047007 5.020873 11.842532 12.390079 2.764843 2.403461 2.404480 1.391368 1.393036 0.000000 4.844043 12.946141 2.036887 3.226167 8.072647 3.832628 4.551195 4.033104 3.177264 1.091997 4.063885 2.184061 4.295829 2.170086 4.954404 5.164532 6.190190 6.364041 6.801367 3.478992 4.595848 9.065436 9.879869 9.512100 11.024682 10.689885 11.383148 0.000000 2.719274 11.028523 2.694984 3.358939 6.306244 2.079435 3.257929 3.996145 2.170585 4.025883 1.088841 4.151777 2.755413 5.042356 2.967078 3.923104 4.201901 4.935208 5.041068 2.772514 4.135888 7.219744 8.468854 7.165095 9.525622 8.382009 9.474839 4.496579 0.000000 4.103255 10.234693 3.341705 2.661003 6.307445 2.061010 2.533213 4.229251 2.161013 4.296753 1.088436 3.790041 2.761030 5.305214 3.580780 3.362182 4.644543 4.480254 5.016992 3.346426 3.781269 6.931487 8.171367 6.652391 9.047538 7.696044 8.824792 4.965208 1.779457 0.000000 5.699945 12.376943 2.774248 2.081779 8.292389 2.780438 2.800318 3.193648 2.838815 2.188405 3.328669 1.094059 4.238121 3.479855 5.367382 4.760133 6.618405 6.132987 6.939878 3.020640 3.005917 9.019115 9.929948 9.148400 10.880009 10.163814 10.974960 2.397563 4.224784 3.838688 0.000000 6.074734 11.477451 3.241707 2.049201 7.671230 4.227232 4.294154 4.973477 3.191043 2.206038 4.261344 1.090579 4.113932 2.695419 5.339103 4.219082 6.367451 5.453989 6.412268 4.649859 4.722702 8.293992 9.010640 8.561826 9.910340 9.496023 10.121922 2.811739 5.162417 4.619719 1.787981 0.000000 4.586777 10.289682 2.749409 2.855826 5.693507 5.173555 5.853069 6.391759 2.997818 2.164992 4.538252 2.756317 2.989177 1.092547 3.724269 3.184658 4.459179 4.018207 4.581097 5.552973 6.498537 6.546258 7.133609 7.192306 8.240405 8.284957 8.749199 3.075783 5.012318 5.054209 3.817417 2.760128 0.000000 4.285818 11.647472 2.676092 3.939506 6.514098 5.454197 6.364099 6.298391 3.637157 2.157101 4.997827 3.491502 3.831110 1.091602 4.100923 4.505922 4.934267 5.282619 5.464400 5.423984 6.767570 7.587886 8.182352 8.347822 9.412688 9.551669 10.023708 2.523589 5.210162 5.791116 4.315126 3.759566 1.772037 0.000000 5.736537 11.935036 3.389076 3.752728 7.422241 5.715600 6.290405 6.342147 4.094344 2.161893 5.498537 2.906053 4.552428 1.093911 5.259856 4.879535 6.110104 5.784761 6.339564 5.756787 6.602873 8.286725 8.791142 8.958939 9.880329 10.023561 10.437654 2.496991 6.018554 6.159688 3.734151 2.679731 1.776835 1.774972 0.000000 4.907212 8.084601 3.824557 2.271791 4.573256 4.668280 4.978347 6.568068 2.683397 4.045307 3.645080 3.492454 2.131872 4.088840 3.364582 1.081454 3.849132 2.140665 3.378271 5.732691 6.111259 4.948032 5.835776 5.006262 6.652754 5.930022 6.681377 5.117409 4.320656 3.387511 4.301434 3.606985 3.228571 4.773180 4.751561 0.000000 2.795973 8.329415 5.067189 5.813588 2.544069 6.617289 7.694602 8.500499 4.740848 6.090559 5.257814 6.745672 3.419860 5.826637 2.155204 3.849137 1.081439 3.390894 2.142326 7.207415 8.693024 3.866504 4.877622 4.505600 6.173663 5.882644 6.584567 6.863294 4.771555 5.458550 7.503050 7.323575 5.279456 5.488972 6.842231 4.930545 0.000000 5.624146 5.820031 5.677678 4.673243 2.716737 6.811841 7.253013 8.845194 4.680177 6.042188 5.544637 5.825249 3.419472 5.639726 3.862971 2.150698 3.398458 1.081848 2.155545 7.868258 8.451121 2.645905 3.412174 2.868579 4.184426 3.746353 4.310926 7.126951 5.879212 5.200338 6.717061 5.857149 4.598355 6.027474 6.308800 2.470636 4.287155 0.000000 4.141084 13.521219 2.769242 4.155734 8.552819 2.135641 3.239046 2.150530 3.387246 3.569642 2.847388 3.983657 4.634121 4.930829 4.945072 5.869100 6.313115 7.070931 7.252709 1.078029 3.154951 9.584204 10.713688 9.710608 11.850033 10.945626 11.942959 3.301527 2.753955 3.832655 3.591329 5.045920 5.460655 5.025429 5.640710 6.036977 6.799620 8.003296 0.000000 7.584425 14.359739 5.429825 4.866116 10.709468 3.132114 2.100484 2.154531 5.224443 5.501960 4.472749 4.619149 6.654056 6.966009 7.620109 7.260969 8.915548 8.608851 9.352313 3.137910 1.079287 11.341831 12.461192 11.105358 13.298148 12.028869 13.086226 5.381183 5.166066 4.628288 3.602496 5.228713 7.293320 7.634116 7.286524 6.812271 9.706627 9.188482 4.167943 0.000000 7.343914 4.887868 8.373120 8.089470 2.577788 10.091003 10.787896 12.082828 7.781186 8.761883 8.724711 9.028709 6.307330 7.896635 5.949240 5.513687 4.748685 4.187984 3.688941 10.949420 11.931372 2.138979 1.082773 3.393923 2.160742 3.875629 3.393629 9.745971 8.724193 8.577303 10.031990 9.035798 6.926511 7.838728 8.498985 6.135589 4.854103 3.849595 10.796593 12.772415 0.000000 6.069778 4.880989 7.247828 6.572413 2.666971 7.769069 8.273151 9.959650 6.144300 8.070316 6.376896 7.923826 4.809720 7.952185 4.645446 4.081336 3.780455 3.058244 2.857467 8.889010 9.561372 2.149150 3.398103 1.082959 3.877729 2.153732 3.391321 9.085561 6.340893 5.819641 8.626993 8.235940 7.041881 8.150862 8.811831 4.671441 4.181686 2.971317 8.973553 10.334463 4.279900 0.000000 9.506648 2.862894 10.367334 9.667097 4.526428 11.749457 12.247928 13.816783 9.566581 10.702452 10.395939 10.701933 8.137914 9.905841 7.988043 7.093363 6.831609 5.749971 5.592904 12.760682 13.468078 3.392354 2.154920 3.877037 1.082237 3.401933 2.148915 11.744649 10.501448 10.034014 11.667501 10.591816 8.860052 10.014301 10.426332 7.480451 7.020621 5.034201 12.752333 14.207937 2.501376 4.959941 0.000000 8.547440 2.861482 9.466168 8.421424 4.570299 9.809354 10.084479 11.986283 8.273324 10.128825 8.503896 9.771291 7.025327 9.936768 7.056860 6.031511 6.186044 4.973255 5.071354 11.025976 11.402839 3.392792 3.875307 2.152922 3.401431 1.082307 2.150026 11.187477 8.607090 7.790209 10.466810 9.902295 8.937364 10.248050 10.669838 6.318391 6.564040 4.385276 11.234079 12.044735 4.957916 2.490323 4.290238 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767430 0.0629865 0.0604210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.53D-07 NBFU= 1217 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= 1327 1326 1327 1327 1327 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94765630380 -2045.03282545258 -0.085169148779 -2045.03257371586 0.000251736719 -2045.03344145060 -0.000867734739 -2045.03347972992 -0.000038279319 -2045.03349385046 -0.000014120536 -2045.03349531166 -0.000001461208 -2045.03349538756 -0.000000075893 -2045.03349540159 -0.000000014028 -2045.03349540289 -0.000000001308 -2045.03349540293 -0.000000000033 -2045.03349540267 0.000000000260 -2045.03349540 12 2.037823922087e+03 -1.017538665457e+04 3.408732084694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT29643S Mon Jul 5 13:24:47 2021 GINC-CIBELES07 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0334954 RMSD=5.510e-09 Dipole=-0.5733439,-1.0043231,-0.5276521 Quadrupole=-10.9164951,3.5803645,7.3361306,-8.5990556,-7.7586502,2.9314015 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7636504995 -1.0439156494 2.7679991483 0 -7.6660059473 -0.2279511756 -2.0677435353 0 3.491180589 -0.3248271928 0.3647851696 0 2.5734809395 0.9707075767 -1.2717520809 0 -2.7019633524 -1.9103020864 0.6531733642 0 3.8399392247 2.4437367368 0.8556510877 0 4.0050047836 3.5259759607 0.0491975856 0 5.9994882697 2.8338475521 0.8710935207 0 2.4211026016 0.5666073136 0.079861229 0 4.1265180972 -0.6969344508 -0.8738697477 0 2.5509342236 1.7982227775 1.0057347981 0 3.8580931146 0.5376703775 -1.7337113058 0 1.0514053626 -0.0946512293 0.2558998215 0 3.5401171038 -1.9885193595 -1.4292035279 0 0.6770504262 -0.818344685 1.3973080095 0 0.094822066 0.0306276516 -0.7564685903 0 -0.5807302802 -1.3986439938 1.5153385172 0 -1.1692570493 -0.5398641472 -0.6638623528 0 -1.5028133819 -1.2587559345 0.4820785714 0 5.0432520996 2.0457900907 1.3283253304 0 5.312013055 3.7206845811 0.0959409219 0 -3.8304888256 -1.4709160363 -0.0176901995 0 -4.5604964375 -2.4104578941 -0.7372332673 0 -4.2716282617 -0.1529583713 0.0873990543 0 -5.7447178837 -2.0318357711 -1.365511814 0 -5.4494520279 0.2304454803 -0.5461464782 0 -6.1769601551 -0.7128940465 -1.268221979 0 5.1889185942 -0.8126461903 -0.6494277339 0 2.4220955909 1.4928407587 2.0429021935 0 1.7837057646 2.5231044633 0.740027318 0 4.6034773145 1.321845374 -1.5711171208 0 3.7749553739 0.3208180054 -2.7992751142 0 2.4874211247 -1.8532478553 -1.6884188256 0 3.6131780326 -2.7835081636 -0.6847244524 0 4.0852445329 -2.2983941885 -2.3255600823 0 0.36699187 0.5810299038 -1.6467070556 0 -0.8522346854 -1.9596371152 2.3991271015 0 -1.8800964971 -0.4309721956 -1.4720977314 0 5.1585776353 1.1907233018 1.9746289674 0 5.7837099701 4.5313850166 -0.4380327199 0 -4.1981278882 -3.4291079974 -0.7958649897 0 -3.6958625813 0.5645448351 0.6587860711 0 -6.3235952077 -2.7527433751 -1.9280324979 0 -5.8053657208 1.2499673553 -0.4734241572