Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization prochloraz CONF238 gas EM64L-G16RevC.01 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 626 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H16Cl3N3O2)] C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 360.5383999999998 0 1 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2940649/Gau-31496.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940649/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF238/opt-b3lyp #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 prochloraz CONF238 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7199 1.7203 1.723 1.4265 1.3434 1.2072 1.4585 1.4537 1.3546 1.4178 1.3749 1.3691 1.2951 1.3687 1.5258 1.0867 1.0914 1.5117 1.0902 1.091 1.5219 1.0941 1.0933 1.0934 1.0954 1.0897 1.091 1.0916 1.393 1.393 1.3585 1.0757 1.0792 1.3848 1.3843 1.078 1.3847 1.0804 1.3848 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 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 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.5873 116.4619 125.7774 116.0366 124.389 128.43 106.4771 105.6823 113.1837 110.1592 107.7631 108.5581 110.6192 106.34 112.2025 108.1435 111.2792 108.9923 108.9362 107.1335 113.4165 110.4606 107.1147 109.9253 109.8584 105.7462 107.2237 110.7095 110.5802 110.9227 109.3446 108.0665 124.344 119.7721 115.8719 110.9477 111.9236 111.4538 106.9975 107.5662 107.7249 121.313 120.9253 117.7522 105.3584 122.0831 132.558 111.7923 122.1975 125.9628 118.8634 119.4604 121.6702 118.6008 119.6222 121.7695 110.6585 121.5463 127.7949 118.7928 120.3254 120.8813 118.7145 120.3735 120.9112 119.369 119.3386 121.2917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 178.4344 57.3098 -62.4323 -89.0546 92.0949 71.8694 -166.3921 -50.7779 -92.507 29.2316 144.8457 115.7057 -4.5354 -121.9432 -78.3682 161.3907 43.9829 155.08 -26.1881 -9.3549 169.377 -36.9471 144.2591 132.1081 -46.6857 172.8325 -7.3892 1.7552 -178.4664 -171.9379 5.6963 -1.3415 176.2926 0.3273 -177.1992 0.8448 -179.3261 61.4227 -62.4929 -177.1986 -61.2097 174.8747 60.1691 -177.5306 58.5537 -56.1519 -59.7618 61.2281 -179.6874 59.9853 -179.0248 -59.9403 176.5666 -62.4434 56.641 175.1249 -65.4362 55.2794 -60.6682 58.7707 179.4863 55.2974 174.7362 -64.5482 1.2108 -177.8904 -179.9035 0.9954 -1.1526 177.8488 179.9571 -1.0414 -1.6392 178.5452 178.6157 -1.1999 -179.7662 0.4826 -0.6703 179.5785 179.7505 -0.5738 0.759 -179.5653 -179.9404 0.3626 -0.1906 -179.8877 179.8975 -0.4054 0.2236 179.9207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 649 A 626 A 1007 649 2410.0759893501 39 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= 626 RedAO= T EigKep= 1.28D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.84D-07 NBFU= 624 Berny optimization. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00239 0.00409 0.00480 0.00536 0.01105 0.01325 0.01640 0.01912 0.02189 0.02244 0.02265 0.02267 0.02286 0.02291 0.02293 0.02302 0.02318 0.02330 0.02441 0.02477 0.02714 0.03541 0.03791 0.04062 0.04293 0.04424 0.04854 0.04949 0.05272 0.05522 0.05561 0.05574 0.05666 0.05762 0.07346 0.08452 0.09383 0.09597 0.11156 0.12292 0.12954 0.13078 0.13991 0.15351 0.15967 0.15996 0.16000 0.16003 0.16008 0.16050 0.16101 0.19710 0.21788 0.22188 0.22611 0.23198 0.23474 0.23518 0.24059 0.24401 0.24553 0.24689 0.24981 0.25000 0.25005 0.25245 0.26446 0.28576 0.29525 0.30262 0.30851 0.32501 0.33339 0.33495 0.33920 0.34357 0.34380 0.34464 0.34590 0.34678 0.34687 0.34736 0.34823 0.34873 0.34941 0.35775 0.35951 0.36007 0.36052 0.36274 0.36522 0.37029 0.38418 0.41524 0.43130 0.43886 0.44257 0.46247 0.47108 0.47609 0.48015 0.48411 0.49420 0.51328 0.51844 0.52943 0.58340 0.59991 0.69731 1.02913 -2.84001520e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.30476 3.30717 3.31342 2.73324 2.56884 2.30036 2.78477 2.77484 2.57369 2.70670 2.62171 2.61329 2.46846 2.61494 2.90162 2.05329 2.06489 2.86554 2.05919 2.06472 2.89304 2.06981 2.07037 2.06438 2.06964 2.06453 2.06643 2.06760 2.64929 2.64847 2.57975 2.03326 2.03712 2.62806 2.62759 2.03809 2.62693 2.04247 2.62717 2.04236 2.01018 2.03872 2.19663 2.01614 2.16266 2.24979 1.85670 1.84454 1.97001 1.90742 1.87416 1.89891 1.93858 1.87210 1.95336 1.88478 1.92691 1.90121 1.90155 1.89499 1.97211 1.92165 1.87150 1.91938 1.92211 1.85279 1.86766 1.91853 1.91056 1.93571 1.92057 1.91037 2.16596 2.08955 2.02731 1.93768 1.94314 1.93984 1.87657 1.88408 1.87977 2.11872 2.11278 2.05078 1.84268 2.11300 2.32747 1.94951 2.12715 2.20572 2.07905 2.07796 2.12617 2.07570 2.07959 2.12788 1.93078 2.11815 2.23424 2.07038 2.10091 2.11189 2.06903 2.10232 2.11183 2.08087 2.08022 2.12209 3.05963 0.95617 -1.14271 -1.55631 1.63189 1.21949 -2.94818 -0.92290 -1.64104 0.47448 2.49976 2.09261 0.00011 -2.06921 -1.30074 2.88995 0.82063 2.71068 -0.46044 -0.15303 2.95903 -0.61752 2.55223 2.31972 -0.79371 3.00734 -0.12649 0.03111 -3.10273 -2.98928 0.11178 -0.02415 3.07692 0.00652 -3.09232 0.01422 -3.13177 1.07364 -1.08003 -3.08840 -1.04670 3.08281 1.07445 -3.10354 1.02597 -0.98239 -1.10104 0.99143 3.10778 0.98180 3.07428 -1.09255 3.04624 -1.14447 0.97188 3.09167 -1.10139 0.99425 -1.03659 1.05354 -3.13401 0.99933 3.08946 -1.09809 0.04688 -3.09037 -3.13973 0.00621 -0.04951 3.08823 3.13693 -0.00851 -0.02860 3.11776 3.10386 -0.03297 -3.13896 0.00066 -0.00171 3.13792 -3.13924 0.00112 0.00621 -3.13661 3.14038 -0.00081 0.00077 -3.14042 3.14061 -0.00138 0.00025 3.14144 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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-0.00010 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00016 -0.00020 -0.00014 -0.00016 -0.00020 -0.00014 -0.00017 -0.00021 -0.00014 -0.00022 -0.00020 -0.00021 -0.00022 -0.00021 -0.00021 -0.00024 -0.00022 -0.00023 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00028 0.00005 0.00009 -0.00014 -0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 3.30475 3.30715 3.31340 2.73331 2.56879 2.30037 2.78476 2.77484 2.57367 2.70669 2.62170 2.61328 2.46845 2.61494 2.90159 2.05329 2.06489 2.86553 2.05918 2.06472 2.89304 2.06982 2.07037 2.06437 2.06963 2.06453 2.06643 2.06760 2.64931 2.64849 2.57975 2.03326 2.03712 2.62806 2.62759 2.03809 2.62694 2.04247 2.62716 2.04236 2.01018 2.03869 2.19665 2.01615 2.16264 2.24982 1.85670 1.84454 1.97000 1.90744 1.87415 1.89892 1.93860 1.87208 1.95339 1.88476 1.92690 1.90122 1.90155 1.89499 1.97211 1.92165 1.87151 1.91937 1.92211 1.85277 1.86764 1.91850 1.91053 1.93572 1.92060 1.91039 2.16595 2.08954 2.02732 1.93767 1.94315 1.93985 1.87658 1.88407 1.87976 2.11874 2.11278 2.05077 1.84268 2.11300 2.32747 1.94952 2.12716 2.20571 2.07904 2.07796 2.12618 2.07570 2.07959 2.12789 1.93078 2.11815 2.23424 2.07039 2.10091 2.11189 2.06904 2.10232 2.11183 2.08088 2.08023 2.12208 3.05951 0.95606 -1.14282 -1.55624 1.63198 1.21960 -2.94804 -0.92278 -1.64089 0.47466 2.49991 2.09262 0.00011 -2.06919 -1.30076 2.88992 0.82062 2.71069 -0.46043 -0.15298 2.95909 -0.61753 2.55221 2.31981 -0.79363 3.00729 -0.12638 0.03097 -3.10270 -2.98943 0.11175 -0.02420 3.07697 0.00675 -3.09221 0.01391 -3.13187 1.07358 -1.08009 -3.08845 -1.04680 3.08272 1.07436 -3.10362 1.02590 -0.98246 -1.10120 0.99123 3.10764 0.98164 3.07408 -1.09270 3.04607 -1.14468 0.97174 3.09145 -1.10159 0.99404 -1.03681 1.05333 -3.13422 0.99910 3.08924 -1.09832 0.04690 -3.09038 -3.13972 0.00618 -0.04952 3.08823 3.13694 -0.00850 -0.02831 3.11781 3.10395 -0.03311 -3.13897 0.00066 -0.00169 3.13794 -3.13924 0.00112 0.00621 -3.13661 3.14039 -0.00082 0.00077 -3.14043 3.14060 -0.00138 0.00024 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000842 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.322235e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7488 1.7501 1.7534 1.4464 1.3594 1.2173 1.4736 1.4684 1.3619 1.4323 1.3873 1.3829 1.3063 1.3838 1.5355 1.0866 1.0927 1.5164 1.0897 1.0926 1.5309 1.0953 1.0956 1.0924 1.0952 1.0925 1.0935 1.0941 1.4019 1.4015 1.3651 1.076 1.078 1.3907 1.3905 1.0785 1.3901 1.0808 1.3902 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 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 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.1746 116.8102 125.8575 115.5163 123.9115 128.9032 106.3811 105.6844 112.8734 109.2869 107.3816 108.7993 111.0727 107.2636 111.9195 107.9899 110.4036 108.931 108.951 108.5751 112.9935 110.1025 107.229 109.9726 110.1287 106.1568 107.0088 109.9238 109.4668 110.908 110.0407 109.4559 124.1001 119.7221 116.1564 111.0208 111.3338 111.1446 107.5194 107.95 107.7031 121.394 121.0534 117.5013 105.5778 121.0659 133.3543 111.6989 121.8766 126.3783 119.1208 119.0581 121.8207 118.9291 119.1518 121.9187 110.6256 121.3612 128.0126 118.6242 120.3732 121.0025 118.5467 120.4543 120.999 119.2253 119.1878 121.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 175.3041 54.7848 -65.4726 -89.1697 93.5006 69.8715 -168.9181 -52.878 -94.0246 27.1857 143.2258 119.8977 0.0065 -118.5568 -74.527 165.5819 47.0186 155.3105 -26.3814 -8.7681 169.54 -35.3812 146.232 132.9104 -45.4764 172.3079 -7.2475 1.7822 -177.7732 -171.2734 6.4043 -1.3834 176.2943 0.3738 -177.1767 0.8149 -179.4371 61.5152 -61.8813 -176.9521 -59.9714 176.6321 61.5613 -177.8195 58.784 -56.2868 -63.0852 56.8048 178.0628 56.2533 176.1433 -62.5988 174.5367 -65.5733 55.6846 177.1395 -63.105 56.9662 -59.3922 60.3633 -179.5655 57.2576 177.0131 -62.9157 2.6859 -177.0654 -179.8931 0.3556 -2.8366 176.9427 179.7331 -0.4876 -1.6384 178.6348 177.8378 -1.889 -179.8492 0.0381 -0.0978 179.7896 -179.8654 0.0644 0.3557 -179.7144 179.9305 -0.0464 0.0439 -179.933 179.9439 -0.0792 0.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495601411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.5383999999998 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6.247136 2.171040 2.875476 1.095298 4.298665 3.839025 2.165395 5.956159 5.521817 5.195329 6.837681 6.734910 6.408398 8.198812 8.112069 8.741081 3.056995 2.514488 2.317025 3.104957 0.000000 6.812174 7.265906 11.034305 5.338509 5.327516 3.419721 4.578298 5.666977 2.134133 4.088910 1.095592 5.385787 4.349197 2.167597 6.628723 5.413786 4.819552 7.323134 7.514699 5.975923 8.663774 8.827714 9.320410 2.452038 2.454709 3.638453 4.536976 1.751525 0.000000 2.978865 4.321061 6.545130 2.088594 2.628075 2.720086 3.936973 5.667330 4.039663 2.162201 5.089692 1.092421 2.807815 5.610886 2.618423 5.024899 4.489762 3.013352 3.663177 5.938242 4.209124 4.703469 4.905205 4.594697 4.115888 3.051104 2.519822 5.003083 5.997291 0.000000 4.346948 3.055711 6.669091 2.085009 3.916171 3.415944 5.309664 7.128392 4.458263 2.153395 5.209953 1.095204 4.026521 5.979105 2.689842 6.465218 5.866580 3.732291 3.119875 7.444123 4.796126 4.332005 5.021395 5.300495 4.279248 2.487142 2.444293 4.765682 6.054205 1.786020 0.000000 7.888601 8.696404 12.496433 6.644949 5.007287 4.060833 4.721726 6.153893 3.504398 4.652850 2.176515 6.150149 4.425761 1.092501 7.983506 5.035191 5.506340 8.613505 8.952118 5.880063 10.003599 10.300147 10.753492 3.770409 4.335950 4.533909 4.519954 2.511294 2.500535 6.536592 6.732588 0.000000 6.541626 7.835658 11.262896 5.541019 3.269338 2.780922 3.371271 5.202740 2.850687 3.419962 2.181188 4.839557 2.844438 1.093509 6.821970 3.743169 4.431678 7.341948 7.883269 4.837345 8.721692 9.187929 9.539029 3.196507 3.852397 3.678216 3.162366 2.522582 3.083020 5.036012 5.483392 1.763116 0.000000 6.775904 8.630349 11.748667 6.150366 4.275756 3.393342 3.299845 4.439564 2.800771 4.478864 2.179290 5.812949 3.470952 1.094124 7.397542 3.535004 3.937244 7.770600 8.544847 4.197931 9.134250 9.809287 10.051017 2.587675 3.797642 4.623460 4.571664 3.080699 2.538850 6.005833 6.625897 1.768457 1.766495 0.000000 5.682432 9.218248 10.957632 6.391350 2.773559 3.965596 2.150111 3.320960 4.592725 5.028663 5.005731 5.740821 2.757826 4.130783 7.258926 1.075957 3.239496 7.104011 8.586842 2.244557 8.281652 9.599767 9.444119 4.245211 5.582510 5.858362 4.886738 5.673421 5.775386 5.244240 6.617544 4.932507 3.550270 3.671555 0.000000 2.966021 6.829274 8.100947 3.953016 3.897176 2.935873 2.156150 2.130433 2.924121 4.181700 4.325354 4.379059 2.860860 4.776438 4.587456 3.245484 1.077998 4.299506 5.931536 3.196711 5.447523 6.824785 6.598908 2.268431 3.150584 4.672085 4.951140 5.083045 4.700067 4.228759 5.467658 5.838212 4.851214 4.406374 4.217457 0.000000 6.136655 10.618011 11.481532 7.645919 5.030338 5.583710 3.247701 2.152064 5.749396 6.930129 6.402295 7.457603 4.590161 5.742130 8.312926 2.200049 3.166648 7.823885 9.713264 1.078509 8.823194 10.554652 10.136487 4.925323 6.562070 7.653706 7.126516 7.336133 6.817761 6.949166 8.485319 6.546500 5.616255 4.872079 2.768931 4.181154 0.000000 2.849663 5.613982 2.867194 4.555276 6.737975 6.555038 6.778276 7.024691 7.278358 6.554186 8.753632 5.279161 6.568271 9.533714 3.416624 7.758018 6.303119 2.149956 3.863904 7.879978 1.080828 3.407452 2.156010 7.329917 6.898467 7.073569 7.272943 8.935515 9.295541 4.852002 5.684837 10.579637 9.251918 9.570697 8.408823 5.628097 8.692393 0.000000 5.614342 2.853845 2.866372 4.551690 8.197730 7.412462 8.849897 9.798207 7.983591 6.652244 9.096384 5.315641 8.053760 10.242620 3.417327 10.113336 8.689936 3.865553 2.150536 10.618923 3.407358 1.080772 2.156038 8.533137 7.258243 6.642045 7.326797 8.794140 9.565352 5.599133 4.980259 11.072735 10.020076 10.689834 10.606336 7.851469 11.620890 4.302772 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540527 0.1116405 0.0910987 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= 632 629 631 631 632 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2401.4026269355 39 39 39 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 -0.0499363559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2341.0872580316 39 39 39 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 -0.0473770819 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2381.7044986193 39 39 39 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 -0.0487254861 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2384.2857305557 39 39 39 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 -0.0489326447 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.0837319766 39 39 39 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 -0.0496611578 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2393.3465808350 39 39 39 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 -0.0495313263 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.0464778388 39 39 39 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 -0.0496374755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.0932434711 39 39 39 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 -0.0496498890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.2572339393 39 39 39 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 -0.0496514611 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.3205617181 39 39 39 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 -0.0496492473 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.5610552447 39 39 39 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 -0.0496591164 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7460739904 39 39 39 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 -0.0496669490 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.8282997910 39 39 39 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 -0.0496706890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7806964619 39 39 39 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 -0.0496717910 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7695955084 39 39 39 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 -0.0496756564 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7539842855 39 39 39 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 -0.0496762755 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= 626 RedAO= T EigKep= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.27401441583 -2276.44614566268 -0.172131246849 -2276.79880009355 -0.352654430870 -2276.84473600602 -0.045935912475 -2276.88000812096 -0.035272114938 -2276.88085375284 -0.000845631883 -2276.88095661616 -0.000102863316 -2276.88096678180 -0.000010165637 -2276.88096847168 -0.000001689881 -2276.88096863625 -0.000000164575 -2276.88096864166 -0.000000005410 -2276.88096864270 -0.000000001040 -2276.88096864256 0.000000000143 -2276.88096864264 -0.000000000087 -2276.88096864252 0.000000000120 -2276.88096864285 -0.000000000330 -2276.88096864 16 2.270624781220e+03 -1.018843616685e+04 3.230903987781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. -2.18294468e-01 1.62129152e+00 -3.90262347e-02 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007630403 0.009647839 0.007944568 -0.005261921 -0.012239128 -0.006503278 0.014288391 0.002417300 -0.001621158 -0.010755345 0.002227975 -0.005866259 0.004743483 -0.008437426 0.014374201 0.000962787 0.000201616 -0.000934892 -0.000384558 -0.003329840 -0.000653269 0.001342682 0.014690548 -0.004359997 -0.001278853 0.004826906 -0.007681738 -0.000120604 -0.008863635 -0.001756021 -0.001957070 -0.002536724 -0.002974573 -0.001399880 -0.006104217 0.008972051 -0.002041284 0.001237430 -0.005483291 -0.002907600 0.000141175 0.002615192 0.006546969 -0.000256149 0.001415182 -0.006661038 -0.002194641 0.009144523 0.010314937 -0.002995087 -0.012829806 0.004012163 -0.001164235 -0.003204278 0.003495623 0.004358299 0.000388540 -0.007219315 0.007174978 0.008192859 0.002434996 0.003770780 0.002576667 0.003117309 -0.003562868 -0.002435089 -0.006534362 -0.000851900 0.000424021 0.000128743 0.000146665 0.001174997 0.001312584 -0.000441890 -0.000414109 0.000769545 0.000731639 -0.000749500 -0.000453084 0.000920231 0.002039099 0.000631223 -0.001047720 0.000188799 -0.000640292 0.000620642 -0.001526056 -0.000286183 0.002139427 -0.000358140 0.000896170 -0.000401088 -0.001701854 -0.001848500 -0.001049822 -0.000513415 0.001554636 -0.000297775 0.001383451 0.000126169 0.001819448 0.000207117 0.000754844 -0.001163412 -0.000273989 -0.000128651 -0.000801336 0.000584808 -0.000342218 0.000477966 0.000387022 0.000147858 0.000444335 0.000169258 0.000270049 -0.000256306 -0.000341645 0.014690548 0.004654163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88475634352 -2276.88475690936 -0.000000565838 -2276.88475691269 -0.000000003328 -2276.88475691483 -0.000000002139 -2276.88475691515 -0.000000000327 -2276.88475691534 -0.000000000185 -2276.88475691533 0.000000000006 -2276.88475691538 -0.000000000051 -2276.88475691534 0.000000000045 -2276.88475692 9 2.269948501028e+03 -1.015934606499e+04 3.216808499033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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) PT149049.300S Thu Dec 9 11:53:23 2021 -8.05990678e-02 1.62121504e+00 -6.22894184e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8847569 1.901E-9 6.827E-6 8.6221499,-5.803734,-2.818416,5.0793324,1.9728201,0.6761864 C01 [X(C15H16Cl3N3O2)] -0.4637572 -1.3738833 -0.7321806 0.000003051 -0.000005294 -0.000002868 0.000001594 0.000007408 0.000002310 -0.000009125 -0.000001324 -0.000000496 0.000023257 0.000004624 -0.000011688 0.000002174 0.000000043 0.000002445 -0.000007679 0.000000621 0.000005183 0.000008526 0.000002233 0.000001565 -0.000028158 -0.000006450 -0.000014525 -0.000000714 -0.000003473 0.000003279 0.000006457 0.000005718 -0.000002199 0.000003297 0.000004072 0.000002730 -0.000008661 -0.000010072 0.000013389 -0.000006876 -0.000001241 -0.000007518 0.000002185 -0.000002131 0.000000306 -0.000022518 -0.000000863 0.000003164 -0.000016920 -0.000006165 -0.000010150 0.000012071 0.000001616 0.000011479 0.000003989 0.000005687 0.000000797 0.000000774 -0.000005860 -0.000005963 0.000029259 0.000001584 0.000013895 -0.000006598 -0.000004102 -0.000001494 -0.000003946 0.000005284 0.000002073 0.000010812 0.000000330 -0.000003871 0.000000702 0.000001445 -0.000001721 -0.000000555 0.000000738 0.000000793 -0.000002230 0.000002558 -0.000001249 0.000000371 -0.000001737 -0.000000998 0.000000455 -0.000001031 0.000000452 0.000000030 -0.000000283 0.000000735 0.000002164 0.000002080 -0.000004141 -0.000000337 0.000001604 -0.000001296 -0.000000005 0.000001113 -0.000000096 0.000000695 0.000000549 0.000000487 -0.000000030 0.000000362 0.000002287 0.000000173 -0.000000149 0.000001255 0.000000839 0.000001640 0.000001559 0.000001854 -0.000001439 0.000002756 0.000000194 0.000000577 -0.000000313 -0.000000572 -0.000000274 -0.000002353 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization prochloraz CONF238 gas EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prochloraz CONF238 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF238/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7488 1.7501 1.7534 1.4464 1.3594 1.2173 1.4736 1.4684 1.3619 1.4323 1.3873 1.3829 1.3063 1.3838 1.5355 1.0866 1.0927 1.5164 1.0897 1.0926 1.5309 1.0953 1.0956 1.0924 1.0952 1.0925 1.0935 1.0941 1.4019 1.4015 1.3651 1.076 1.078 1.3907 1.3905 1.0785 1.3901 1.0808 1.3902 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 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 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.1746 116.8102 125.8575 115.5163 123.9115 128.9032 106.3811 105.6844 112.8734 109.2869 107.3816 108.7993 111.0727 107.2636 111.9195 107.9899 110.4036 108.931 108.951 108.5751 112.9935 110.1025 107.229 109.9726 110.1287 106.1568 107.0088 109.9238 109.4668 110.908 110.0407 109.4559 124.1001 119.7221 116.1564 111.0208 111.3338 111.1446 107.5194 107.95 107.7031 121.394 121.0534 117.5013 105.5778 121.0659 133.3543 111.6989 121.8766 126.3783 119.1208 119.0581 121.8207 118.9291 119.1518 121.9187 110.6256 121.3612 128.0126 118.6242 120.3732 121.0025 118.5467 120.4543 120.999 119.2253 119.1878 121.5869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 21 175.3041 54.7848 -65.4726 -89.1697 93.5006 69.8715 -168.9181 -52.878 -94.0246 27.1857 143.2258 119.8977 0.0065 -118.5568 -74.527 165.5819 47.0186 155.3105 -26.3814 -8.7681 169.54 -35.3812 146.232 132.9104 -45.4764 172.3079 -7.2475 1.7822 -177.7732 -171.2734 6.4043 -1.3834 176.2943 0.3738 -177.1767 0.8149 -179.4371 61.5152 -61.8813 -176.9521 -59.9714 176.6321 61.5613 -177.8195 58.784 -56.2868 -63.0852 56.8048 178.0628 56.2533 176.1433 -62.5988 174.5367 -65.5733 55.6846 177.1395 -63.105 56.9662 -59.3922 60.3633 -179.5655 57.2576 177.0131 -62.9157 2.6859 -177.0654 -179.8931 0.3556 -2.8366 176.9427 179.7331 -0.4876 -1.6384 178.6348 177.8378 -1.889 -179.8492 0.0381 -0.0978 179.7896 -179.8654 0.0644 0.3557 -179.7144 179.9305 -0.0464 0.0439 -179.933 179.9439 -0.0792 0.0144 179.9913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00247 0.00336 0.00406 0.00431 0.00564 0.00642 0.00750 0.01117 0.01162 0.01373 0.01714 0.01730 0.01915 0.02073 0.02308 0.02424 0.02483 0.02591 0.02958 0.03040 0.03078 0.03677 0.03901 0.04010 0.04409 0.04523 0.04564 0.04625 0.04906 0.05011 0.05337 0.05536 0.05682 0.05958 0.07083 0.07747 0.08275 0.08611 0.09866 0.09942 0.10615 0.10647 0.11308 0.11605 0.11836 0.12184 0.12333 0.12902 0.14223 0.14367 0.15052 0.15916 0.16089 0.16141 0.16183 0.18200 0.18429 0.19920 0.20474 0.21613 0.22038 0.22282 0.22680 0.23174 0.23613 0.23921 0.24197 0.24894 0.25609 0.25681 0.26205 0.27628 0.28183 0.29927 0.31233 0.31743 0.32409 0.32539 0.32948 0.32975 0.33122 0.33265 0.33295 0.33381 0.33665 0.34214 0.34423 0.34664 0.35132 0.36066 0.36361 0.36497 0.36580 0.37068 0.37093 0.37733 0.39283 0.39955 0.42410 0.42972 0.44101 0.45728 0.46284 0.46542 0.47083 0.50819 0.55172 0.56954 0.58112 0.81461 Angle between quadratic step and forces= 64.48 degrees. 1 2 0.00025181 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.30476 3.30717 3.31342 2.73324 2.56884 2.30036 2.78477 2.77484 2.57369 2.70670 2.62171 2.61329 2.46846 2.61494 2.90162 2.05329 2.06489 2.86554 2.05919 2.06472 2.89304 2.06981 2.07037 2.06438 2.06964 2.06453 2.06643 2.06760 2.64929 2.64847 2.57975 2.03326 2.03712 2.62806 2.62759 2.03809 2.62693 2.04247 2.62717 2.04236 2.01018 2.03872 2.19663 2.01614 2.16266 2.24979 1.85670 1.84454 1.97001 1.90742 1.87416 1.89891 1.93858 1.87210 1.95336 1.88478 1.92691 1.90121 1.90155 1.89499 1.97211 1.92165 1.87150 1.91938 1.92211 1.85279 1.86766 1.91853 1.91056 1.93571 1.92057 1.91037 2.16596 2.08955 2.02731 1.93768 1.94314 1.93984 1.87657 1.88408 1.87977 2.11872 2.11278 2.05078 1.84268 2.11300 2.32747 1.94951 2.12715 2.20572 2.07905 2.07796 2.12617 2.07570 2.07959 2.12788 1.93078 2.11815 2.23424 2.07038 2.10091 2.11189 2.06903 2.10232 2.11183 2.08087 2.08022 2.12209 3.05963 0.95617 -1.14271 -1.55631 1.63189 1.21949 -2.94818 -0.92290 -1.64104 0.47448 2.49976 2.09261 0.00011 -2.06921 -1.30074 2.88995 0.82063 2.71068 -0.46044 -0.15303 2.95903 -0.61752 2.55223 2.31972 -0.79371 3.00734 -0.12649 0.03111 -3.10273 -2.98928 0.11178 -0.02415 3.07692 0.00652 -3.09232 0.01422 -3.13177 1.07364 -1.08003 -3.08840 -1.04670 3.08281 1.07445 -3.10354 1.02597 -0.98239 -1.10104 0.99143 3.10778 0.98180 3.07428 -1.09255 3.04624 -1.14447 0.97188 3.09167 -1.10139 0.99425 -1.03659 1.05354 -3.13401 0.99933 3.08946 -1.09809 0.04688 -3.09037 -3.13973 0.00621 -0.04951 3.08823 3.13693 -0.00851 -0.02860 3.11776 3.10386 -0.03297 -3.13896 0.00066 -0.00171 3.13792 -3.13924 0.00112 0.00621 -3.13661 3.14038 -0.00081 0.00077 -3.14042 3.14061 -0.00138 0.00025 3.14144 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 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 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0.00023 0.00004 0.00006 -0.00013 0.00001 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00004 -0.00005 0.00006 -0.00006 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00005 0.00008 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00024 -0.00025 -0.00023 0.00020 0.00021 0.00016 0.00019 0.00017 0.00012 0.00015 0.00014 -0.00006 -0.00007 -0.00004 -0.00002 -0.00003 -0.00000 0.00011 0.00013 0.00008 0.00009 -0.00011 -0.00012 0.00010 0.00009 0.00006 0.00021 -0.00012 0.00004 -0.00022 -0.00012 -0.00004 0.00005 0.00018 0.00008 -0.00026 -0.00009 -0.00002 -0.00000 -0.00000 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00022 -0.00024 -0.00019 -0.00022 -0.00025 -0.00019 -0.00024 -0.00026 -0.00021 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00014 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00023 0.00004 0.00006 -0.00013 0.00001 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 3.30475 3.30714 3.31337 2.73329 2.56878 2.30036 2.78476 2.77483 2.57367 2.70669 2.62170 2.61328 2.46846 2.61493 2.90159 2.05329 2.06489 2.86552 2.05919 2.06472 2.89304 2.06982 2.07037 2.06437 2.06963 2.06453 2.06643 2.06760 2.64930 2.64848 2.57975 2.03326 2.03712 2.62805 2.62758 2.03809 2.62694 2.04247 2.62716 2.04237 2.01019 2.03869 2.19666 2.01614 2.16261 2.24986 1.85670 1.84454 1.96999 1.90745 1.87415 1.89893 1.93859 1.87208 1.95339 1.88476 1.92691 1.90121 1.90155 1.89498 1.97211 1.92164 1.87151 1.91938 1.92212 1.85278 1.86764 1.91850 1.91053 1.93574 1.92059 1.91038 2.16595 2.08952 2.02734 1.93767 1.94314 1.93985 1.87658 1.88408 1.87976 2.11876 2.11276 2.05077 1.84268 2.11301 2.32747 1.94951 2.12717 2.20570 2.07904 2.07795 2.12618 2.07569 2.07960 2.12789 1.93078 2.11816 2.23423 2.07040 2.10090 2.11189 2.06904 2.10231 2.11183 2.08088 2.08023 2.12207 3.05940 0.95593 -1.14295 -1.55611 1.63210 1.21965 -2.94799 -0.92272 -1.64092 0.47463 2.49990 2.09254 0.00004 -2.06925 -1.30076 2.88992 0.82063 2.71079 -0.46032 -0.15295 2.95912 -0.61763 2.55211 2.31982 -0.79363 3.00740 -0.12628 0.03099 -3.10269 -2.98950 0.11165 -0.02419 3.07696 0.00671 -3.09223 0.01396 -3.13185 1.07362 -1.08003 -3.08840 -1.04676 3.08277 1.07440 -3.10358 1.02594 -0.98242 -1.10126 0.99119 3.10760 0.98158 3.07403 -1.09275 3.04600 -1.14473 0.97167 3.09155 -1.10150 0.99413 -1.03673 1.05341 -3.13415 0.99919 3.08933 -1.09823 0.04689 -3.09037 -3.13973 0.00620 -0.04954 3.08822 3.13692 -0.00851 -0.02836 3.11781 3.10391 -0.03310 -3.13896 0.00066 -0.00169 3.13793 -3.13922 0.00114 0.00622 -3.13661 3.14038 -0.00082 0.00077 -3.14043 3.14060 -0.00139 0.00025 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001139 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.206177e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 18 19 20 21 21 22 22 18 19 23 12 15 13 9 10 13 13 16 17 17 20 11 24 25 12 26 27 14 28 29 30 31 32 33 34 18 19 20 35 36 21 22 37 23 38 23 39 1.7488 1.7501 1.7534 1.4464 1.3594 1.2173 1.4736 1.4684 1.3619 1.4323 1.3873 1.3829 1.3063 1.3838 1.5355 1.0866 1.0927 1.5164 1.0897 1.0926 1.5309 1.0953 1.0956 1.0924 1.0952 1.0925 1.0935 1.0941 1.4019 1.4015 1.3651 1.076 1.078 1.3907 1.3905 1.0785 1.3901 1.0808 1.3902 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 13 13 16 17 6 6 6 11 11 24 6 6 6 12 12 26 9 9 9 14 14 28 4 4 4 10 10 30 5 5 6 11 11 11 32 32 33 4 4 18 7 7 20 7 7 8 1 1 15 2 2 15 8 8 16 18 18 23 19 19 23 3 3 21 4 6 6 6 7 7 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 15 10 13 13 16 17 17 20 11 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 10 30 31 30 31 31 6 7 7 32 33 34 33 34 34 18 19 19 20 35 35 8 36 36 15 21 21 15 22 22 16 37 37 23 38 38 23 39 39 21 22 22 115.1746 116.8102 125.8575 115.5163 123.9115 128.9032 106.3811 105.6844 112.8734 109.2869 107.3816 108.7993 111.0727 107.2636 111.9195 107.9899 110.4036 108.931 108.951 108.5751 112.9935 110.1025 107.229 109.9726 110.1287 106.1568 107.0088 109.9238 109.4668 110.908 110.0407 109.4559 124.1001 119.7221 116.1564 111.0208 111.3338 111.1446 107.5194 107.95 107.7031 121.394 121.0534 117.5013 105.5778 121.0659 133.3543 111.6989 121.8766 126.3783 119.1208 119.0581 121.8207 118.9291 119.1518 121.9187 110.6256 121.3612 128.0126 118.6242 120.3732 121.0025 118.5467 120.4543 120.999 119.2253 119.1878 121.5869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 17 17 13 13 17 17 13 13 16 16 20 20 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 19 19 4 4 18 18 7 7 35 35 1 1 15 15 2 2 15 15 18 18 38 38 19 19 39 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 12 12 12 15 15 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 30 31 18 19 11 24 25 11 24 25 12 26 27 12 26 27 5 7 5 7 5 6 5 6 20 35 20 35 8 36 8 36 7 36 16 37 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 1 21 1 21 2 22 2 22 8 37 8 37 23 38 23 38 23 39 23 39 3 22 3 22 3 21 3 175.3041 54.7848 -65.4726 -89.1697 93.5006 69.8715 -168.9181 -52.878 -94.0246 27.1857 143.2258 119.8977 0.0065 -118.5568 -74.527 165.5819 47.0186 155.3105 -26.3814 -8.7681 169.54 -35.3812 146.232 132.9104 -45.4764 172.3079 -7.2475 1.7822 -177.7732 -171.2734 6.4043 -1.3834 176.2943 0.3738 -177.1767 0.8149 -179.4371 61.5152 -61.8813 -176.9521 -59.9714 176.6321 61.5613 -177.8195 58.784 -56.2868 -63.0852 56.8048 178.0628 56.2533 176.1433 -62.5988 174.5367 -65.5733 55.6846 177.1395 -63.105 56.9662 -59.3922 60.3633 -179.5655 57.2576 177.0131 -62.9157 2.6859 -177.0654 -179.8931 0.3556 -2.8366 176.9427 179.7331 -0.4876 -1.6384 178.6348 177.8378 -1.889 -179.8492 0.0381 -0.0978 179.7896 -179.8654 0.0644 0.3557 -179.7144 179.9305 -0.0464 0.0439 -179.933 179.9439 -0.0792 0.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 649 A 626 A 626 1007 649 97 97 2395.7539842855 39 39 39 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 -0.0496762755 0.000000 5.435182 0.000000 5.419160 5.421246 0.000000 2.984487 2.972788 5.907758 0.000000 4.192694 6.710171 8.908959 4.126736 0.000000 3.951129 5.539056 8.519260 2.872482 2.279396 0.000000 3.936461 7.505484 9.275149 4.568961 2.293960 2.371980 0.000000 4.428743 8.861293 9.736550 5.916512 4.416963 4.273524 2.225859 0.000000 4.716378 5.983300 9.185184 3.523953 3.617244 1.473637 2.913429 4.295917 0.000000 4.346271 4.523053 8.121123 2.382123 2.701445 1.468380 3.695249 5.665143 2.505933 0.000000 6.204245 6.794496 10.542078 4.715230 4.307062 2.507648 3.866715 5.316934 1.535470 3.148156 0.000000 3.496079 3.557014 6.691793 1.446367 3.154120 2.473449 4.278569 6.041940 3.583084 1.516379 4.536230 0.000000 3.825233 6.480583 8.805598 3.685853 1.217297 1.361940 1.432323 3.610684 2.525426 2.394569 3.415547 3.072036 0.000000 6.815769 8.005285 11.529368 5.743542 4.085761 3.054252 3.665638 5.175962 2.556934 3.841150 1.530932 5.288948 3.389235 0.000000 2.722142 2.720286 4.549391 1.359371 4.996112 4.102094 5.442464 6.529559 4.782120 3.641975 6.047961 2.369088 4.690241 7.056319 0.000000 4.988489 8.830670 10.370868 5.908577 2.890295 3.610790 1.387347 2.260375 4.087631 4.858379 4.741156 5.487870 2.488687 4.113031 6.732409 0.000000 3.543455 7.597866 8.887297 4.646349 3.501423 3.037160 1.382892 1.306252 3.164187 4.405658 4.358815 4.775696 2.540036 4.450495 5.352749 2.217945 0.000000 1.748806 4.010673 4.006230 2.408079 5.121385 4.588878 5.317141 6.052834 5.325705 4.469611 6.741885 3.227504 4.845209 7.604715 1.401947 6.495932 5.038717 0.000000 4.011095 1.750081 4.005155 2.403673 6.193653 5.265511 6.804602 7.913856 5.861856 4.548896 6.990290 3.259426 5.963944 8.101922 1.401512 8.101760 6.732261 2.396727 0.000000 5.218207 9.548605 10.615148 6.577567 4.121207 4.530643 2.192161 1.383766 4.741161 5.885438 5.501927 6.405342 3.571894 4.980262 7.280851 1.365145 2.144389 6.862169 8.678177 0.000000 2.711993 4.533156 2.717881 3.683235 6.360054 5.976845 6.562709 7.077349 6.692465 5.808816 8.117040 4.477912 6.167972 8.992236 2.440398 7.664278 6.190074 1.390712 2.783080 7.926047 0.000000 4.533571 2.714207 2.717471 3.680712 7.262883 6.517470 7.831336 8.740939 7.131500 5.871411 8.326797 4.502314 7.091949 9.421617 2.440958 9.082013 7.648520 2.784783 1.390459 9.560308 2.426874 0.000000 4.000192 4.001622 1.753385 4.154529 7.313573 6.796115 7.706077 8.354388 7.467708 6.382769 8.803487 4.977684 7.157222 9.797108 2.796008 8.869286 7.394949 2.391399 2.390327 9.207612 1.390114 1.390237 0.000000 4.669838 6.773922 9.452154 4.141406 3.881412 2.099986 2.486063 3.399788 1.086554 3.410483 2.147916 4.326913 2.678574 2.785989 5.262669 3.561147 2.413949 5.558548 6.444700 3.956359 6.880463 7.622606 7.790163 0.000000 4.599414 5.250259 8.586965 3.036628 4.347923 2.080302 3.729569 4.877571 1.092695 2.686740 2.181321 3.476599 3.301313 3.504302 4.245197 5.001665 3.706973 4.916786 5.197787 5.538976 6.233101 6.459269 6.882367 1.754785 0.000000 5.023752 4.207429 8.400053 2.578619 3.734601 2.081317 4.451410 6.288829 2.485279 1.089674 2.852640 2.135168 3.282077 3.864757 3.890692 5.646989 5.019871 4.929637 4.582693 6.606480 6.239103 5.965583 6.655573 3.538195 2.375722 0.000000 5.084183 5.172196 8.815247 3.330199 2.488090 2.113901 4.011110 6.155751 3.222760 1.092603 3.498336 2.137594 2.603293 3.831811 4.477874 4.954414 4.978126 5.262641 5.303135 6.138941 6.555981 6.589843 7.111760 4.095034 3.615001 1.771916 0.000000 6.545214 6.293628 10.490344 4.601120 4.535673 2.785484 4.597375 6.247136 2.171040 2.875476 1.095298 4.298665 3.839025 2.165395 5.956159 5.521817 5.195329 6.837681 6.734910 6.408398 8.198812 8.112069 8.741081 3.056995 2.514488 2.317025 3.104957 0.000000 6.812174 7.265906 11.034305 5.338509 5.327516 3.419721 4.578298 5.666977 2.134133 4.088910 1.095592 5.385787 4.349197 2.167597 6.628723 5.413786 4.819552 7.323134 7.514699 5.975923 8.663774 8.827714 9.320410 2.452038 2.454709 3.638453 4.536976 1.751525 0.000000 2.978865 4.321061 6.545130 2.088594 2.628075 2.720086 3.936973 5.667330 4.039663 2.162201 5.089692 1.092421 2.807815 5.610886 2.618423 5.024899 4.489762 3.013352 3.663177 5.938242 4.209124 4.703469 4.905205 4.594697 4.115888 3.051104 2.519822 5.003083 5.997291 0.000000 4.346948 3.055711 6.669091 2.085009 3.916171 3.415944 5.309664 7.128392 4.458263 2.153395 5.209953 1.095204 4.026521 5.979105 2.689842 6.465218 5.866580 3.732291 3.119875 7.444123 4.796126 4.332005 5.021395 5.300495 4.279248 2.487142 2.444293 4.765682 6.054205 1.786020 0.000000 7.888601 8.696404 12.496433 6.644949 5.007287 4.060833 4.721726 6.153893 3.504398 4.652850 2.176515 6.150149 4.425761 1.092501 7.983506 5.035191 5.506340 8.613505 8.952118 5.880063 10.003599 10.300147 10.753492 3.770409 4.335950 4.533909 4.519954 2.511294 2.500535 6.536592 6.732588 0.000000 6.541626 7.835658 11.262896 5.541019 3.269338 2.780922 3.371271 5.202740 2.850687 3.419962 2.181188 4.839557 2.844438 1.093509 6.821970 3.743169 4.431678 7.341948 7.883269 4.837345 8.721692 9.187929 9.539029 3.196507 3.852397 3.678216 3.162366 2.522582 3.083020 5.036012 5.483392 1.763116 0.000000 6.775904 8.630349 11.748667 6.150366 4.275756 3.393342 3.299845 4.439564 2.800771 4.478864 2.179290 5.812949 3.470952 1.094124 7.397542 3.535004 3.937244 7.770600 8.544847 4.197931 9.134250 9.809287 10.051017 2.587675 3.797642 4.623460 4.571664 3.080699 2.538850 6.005833 6.625897 1.768457 1.766495 0.000000 5.682432 9.218248 10.957632 6.391350 2.773559 3.965596 2.150111 3.320960 4.592725 5.028663 5.005731 5.740821 2.757826 4.130783 7.258926 1.075957 3.239496 7.104011 8.586842 2.244557 8.281652 9.599767 9.444119 4.245211 5.582510 5.858362 4.886738 5.673421 5.775386 5.244240 6.617544 4.932507 3.550270 3.671555 0.000000 2.966021 6.829274 8.100947 3.953016 3.897176 2.935873 2.156150 2.130433 2.924121 4.181700 4.325354 4.379059 2.860860 4.776438 4.587456 3.245484 1.077998 4.299506 5.931536 3.196711 5.447523 6.824785 6.598908 2.268431 3.150584 4.672085 4.951140 5.083045 4.700067 4.228759 5.467658 5.838212 4.851214 4.406374 4.217457 0.000000 6.136655 10.618011 11.481532 7.645919 5.030338 5.583710 3.247701 2.152064 5.749396 6.930129 6.402295 7.457603 4.590161 5.742130 8.312926 2.200049 3.166648 7.823885 9.713264 1.078509 8.823194 10.554652 10.136487 4.925323 6.562070 7.653706 7.126516 7.336133 6.817761 6.949166 8.485319 6.546500 5.616255 4.872079 2.768931 4.181154 0.000000 2.849663 5.613982 2.867194 4.555276 6.737975 6.555038 6.778276 7.024691 7.278358 6.554186 8.753632 5.279161 6.568271 9.533714 3.416624 7.758018 6.303119 2.149956 3.863904 7.879978 1.080828 3.407452 2.156010 7.329917 6.898467 7.073569 7.272943 8.935515 9.295541 4.852002 5.684837 10.579637 9.251918 9.570697 8.408823 5.628097 8.692393 0.000000 5.614342 2.853845 2.866372 4.551690 8.197730 7.412462 8.849897 9.798207 7.983591 6.652244 9.096384 5.315641 8.053760 10.242620 3.417327 10.113336 8.689936 3.865553 2.150536 10.618923 3.407358 1.080772 2.156038 8.533137 7.258243 6.642045 7.326797 8.794140 9.565352 5.599133 4.980259 11.072735 10.020076 10.689834 10.606336 7.851469 11.620890 4.302772 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540527 0.1116405 0.0910987 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= 626 RedAO= T EigKep= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88475691515 -2276.88475692 1 2.269948500877e+03 -1.015934606654e+04 3.216808500739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.19% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.11D-14 1.00D-09 XBig12= 2.63D+02 6.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.11D-14 1.00D-09 XBig12= 6.19D+01 1.55D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 6.53D-01 6.82D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.63D-03 5.20D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.14D-05 3.54D-04. 111 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.28D-08 1.36D-05. 57 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.57D-11 5.32D-07. 3 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 4.85D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 756 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.777 -8.180 258.665 4.938 3.638 171.499 386.674 -19.249 396.345 11.911 8.400 292.290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100915.600S Thu Dec 9 13:03:33 2021 -8.05990153e-02 1.62121515e+00 -6.22896286e-02 2.95777099e+02 -8.18038545e+00 2.58665013e+02 4.93786577e+00 3.63815746e+00 1.71498641e+02 -0.5695 -0.0014 -0.0014 0.0015 2.1897 3.7790 14.4044 18.3901 29.2627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000001255 0.000000834 0.000001643 0.000001565 0.000001853 -0.000001437 0.000002756 0.000000193 0.000000577 -0.000000313 -0.000000571 -0.000000275 -0.000002353 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF238/opt-b3 #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 prochloraz CONF238 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7539842855 39 39 39 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 -0.0496762755 0.000000 5.435182 0.000000 5.419160 5.421246 0.000000 2.984487 2.972788 5.907758 0.000000 4.192694 6.710171 8.908959 4.126736 0.000000 3.951129 5.539056 8.519260 2.872482 2.279396 0.000000 3.936461 7.505484 9.275149 4.568961 2.293960 2.371980 0.000000 4.428743 8.861293 9.736550 5.916512 4.416963 4.273524 2.225859 0.000000 4.716378 5.983300 9.185184 3.523953 3.617244 1.473637 2.913429 4.295917 0.000000 4.346271 4.523053 8.121123 2.382123 2.701445 1.468380 3.695249 5.665143 2.505933 0.000000 6.204245 6.794496 10.542078 4.715230 4.307062 2.507648 3.866715 5.316934 1.535470 3.148156 0.000000 3.496079 3.557014 6.691793 1.446367 3.154120 2.473449 4.278569 6.041940 3.583084 1.516379 4.536230 0.000000 3.825233 6.480583 8.805598 3.685853 1.217297 1.361940 1.432323 3.610684 2.525426 2.394569 3.415547 3.072036 0.000000 6.815769 8.005285 11.529368 5.743542 4.085761 3.054252 3.665638 5.175962 2.556934 3.841150 1.530932 5.288948 3.389235 0.000000 2.722142 2.720286 4.549391 1.359371 4.996112 4.102094 5.442464 6.529559 4.782120 3.641975 6.047961 2.369088 4.690241 7.056319 0.000000 4.988489 8.830670 10.370868 5.908577 2.890295 3.610790 1.387347 2.260375 4.087631 4.858379 4.741156 5.487870 2.488687 4.113031 6.732409 0.000000 3.543455 7.597866 8.887297 4.646349 3.501423 3.037160 1.382892 1.306252 3.164187 4.405658 4.358815 4.775696 2.540036 4.450495 5.352749 2.217945 0.000000 1.748806 4.010673 4.006230 2.408079 5.121385 4.588878 5.317141 6.052834 5.325705 4.469611 6.741885 3.227504 4.845209 7.604715 1.401947 6.495932 5.038717 0.000000 4.011095 1.750081 4.005155 2.403673 6.193653 5.265511 6.804602 7.913856 5.861856 4.548896 6.990290 3.259426 5.963944 8.101922 1.401512 8.101760 6.732261 2.396727 0.000000 5.218207 9.548605 10.615148 6.577567 4.121207 4.530643 2.192161 1.383766 4.741161 5.885438 5.501927 6.405342 3.571894 4.980262 7.280851 1.365145 2.144389 6.862169 8.678177 0.000000 2.711993 4.533156 2.717881 3.683235 6.360054 5.976845 6.562709 7.077349 6.692465 5.808816 8.117040 4.477912 6.167972 8.992236 2.440398 7.664278 6.190074 1.390712 2.783080 7.926047 0.000000 4.533571 2.714207 2.717471 3.680712 7.262883 6.517470 7.831336 8.740939 7.131500 5.871411 8.326797 4.502314 7.091949 9.421617 2.440958 9.082013 7.648520 2.784783 1.390459 9.560308 2.426874 0.000000 4.000192 4.001622 1.753385 4.154529 7.313573 6.796115 7.706077 8.354388 7.467708 6.382769 8.803487 4.977684 7.157222 9.797108 2.796008 8.869286 7.394949 2.391399 2.390327 9.207612 1.390114 1.390237 0.000000 4.669838 6.773922 9.452154 4.141406 3.881412 2.099986 2.486063 3.399788 1.086554 3.410483 2.147916 4.326913 2.678574 2.785989 5.262669 3.561147 2.413949 5.558548 6.444700 3.956359 6.880463 7.622606 7.790163 0.000000 4.599414 5.250259 8.586965 3.036628 4.347923 2.080302 3.729569 4.877571 1.092695 2.686740 2.181321 3.476599 3.301313 3.504302 4.245197 5.001665 3.706973 4.916786 5.197787 5.538976 6.233101 6.459269 6.882367 1.754785 0.000000 5.023752 4.207429 8.400053 2.578619 3.734601 2.081317 4.451410 6.288829 2.485279 1.089674 2.852640 2.135168 3.282077 3.864757 3.890692 5.646989 5.019871 4.929637 4.582693 6.606480 6.239103 5.965583 6.655573 3.538195 2.375722 0.000000 5.084183 5.172196 8.815247 3.330199 2.488090 2.113901 4.011110 6.155751 3.222760 1.092603 3.498336 2.137594 2.603293 3.831811 4.477874 4.954414 4.978126 5.262641 5.303135 6.138941 6.555981 6.589843 7.111760 4.095034 3.615001 1.771916 0.000000 6.545214 6.293628 10.490344 4.601120 4.535673 2.785484 4.597375 6.247136 2.171040 2.875476 1.095298 4.298665 3.839025 2.165395 5.956159 5.521817 5.195329 6.837681 6.734910 6.408398 8.198812 8.112069 8.741081 3.056995 2.514488 2.317025 3.104957 0.000000 6.812174 7.265906 11.034305 5.338509 5.327516 3.419721 4.578298 5.666977 2.134133 4.088910 1.095592 5.385787 4.349197 2.167597 6.628723 5.413786 4.819552 7.323134 7.514699 5.975923 8.663774 8.827714 9.320410 2.452038 2.454709 3.638453 4.536976 1.751525 0.000000 2.978865 4.321061 6.545130 2.088594 2.628075 2.720086 3.936973 5.667330 4.039663 2.162201 5.089692 1.092421 2.807815 5.610886 2.618423 5.024899 4.489762 3.013352 3.663177 5.938242 4.209124 4.703469 4.905205 4.594697 4.115888 3.051104 2.519822 5.003083 5.997291 0.000000 4.346948 3.055711 6.669091 2.085009 3.916171 3.415944 5.309664 7.128392 4.458263 2.153395 5.209953 1.095204 4.026521 5.979105 2.689842 6.465218 5.866580 3.732291 3.119875 7.444123 4.796126 4.332005 5.021395 5.300495 4.279248 2.487142 2.444293 4.765682 6.054205 1.786020 0.000000 7.888601 8.696404 12.496433 6.644949 5.007287 4.060833 4.721726 6.153893 3.504398 4.652850 2.176515 6.150149 4.425761 1.092501 7.983506 5.035191 5.506340 8.613505 8.952118 5.880063 10.003599 10.300147 10.753492 3.770409 4.335950 4.533909 4.519954 2.511294 2.500535 6.536592 6.732588 0.000000 6.541626 7.835658 11.262896 5.541019 3.269338 2.780922 3.371271 5.202740 2.850687 3.419962 2.181188 4.839557 2.844438 1.093509 6.821970 3.743169 4.431678 7.341948 7.883269 4.837345 8.721692 9.187929 9.539029 3.196507 3.852397 3.678216 3.162366 2.522582 3.083020 5.036012 5.483392 1.763116 0.000000 6.775904 8.630349 11.748667 6.150366 4.275756 3.393342 3.299845 4.439564 2.800771 4.478864 2.179290 5.812949 3.470952 1.094124 7.397542 3.535004 3.937244 7.770600 8.544847 4.197931 9.134250 9.809287 10.051017 2.587675 3.797642 4.623460 4.571664 3.080699 2.538850 6.005833 6.625897 1.768457 1.766495 0.000000 5.682432 9.218248 10.957632 6.391350 2.773559 3.965596 2.150111 3.320960 4.592725 5.028663 5.005731 5.740821 2.757826 4.130783 7.258926 1.075957 3.239496 7.104011 8.586842 2.244557 8.281652 9.599767 9.444119 4.245211 5.582510 5.858362 4.886738 5.673421 5.775386 5.244240 6.617544 4.932507 3.550270 3.671555 0.000000 2.966021 6.829274 8.100947 3.953016 3.897176 2.935873 2.156150 2.130433 2.924121 4.181700 4.325354 4.379059 2.860860 4.776438 4.587456 3.245484 1.077998 4.299506 5.931536 3.196711 5.447523 6.824785 6.598908 2.268431 3.150584 4.672085 4.951140 5.083045 4.700067 4.228759 5.467658 5.838212 4.851214 4.406374 4.217457 0.000000 6.136655 10.618011 11.481532 7.645919 5.030338 5.583710 3.247701 2.152064 5.749396 6.930129 6.402295 7.457603 4.590161 5.742130 8.312926 2.200049 3.166648 7.823885 9.713264 1.078509 8.823194 10.554652 10.136487 4.925323 6.562070 7.653706 7.126516 7.336133 6.817761 6.949166 8.485319 6.546500 5.616255 4.872079 2.768931 4.181154 0.000000 2.849663 5.613982 2.867194 4.555276 6.737975 6.555038 6.778276 7.024691 7.278358 6.554186 8.753632 5.279161 6.568271 9.533714 3.416624 7.758018 6.303119 2.149956 3.863904 7.879978 1.080828 3.407452 2.156010 7.329917 6.898467 7.073569 7.272943 8.935515 9.295541 4.852002 5.684837 10.579637 9.251918 9.570697 8.408823 5.628097 8.692393 0.000000 5.614342 2.853845 2.866372 4.551690 8.197730 7.412462 8.849897 9.798207 7.983591 6.652244 9.096384 5.315641 8.053760 10.242620 3.417327 10.113336 8.689936 3.865553 2.150536 10.618923 3.407358 1.080772 2.156038 8.533137 7.258243 6.642045 7.326797 8.794140 9.565352 5.599133 4.980259 11.072735 10.020076 10.689834 10.606336 7.851469 11.620890 4.302772 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540527 0.1116405 0.0910987 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= 626 RedAO= T EigKep= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88475691530 -2276.88475692 1 2.269948501021e+03 -1.015934606576e+04 3.216808499815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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. PT745.600S Thu Dec 9 13:04:05 2021 GINC-BELVIS5 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF238 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8847569 RMSD=3.260e-09 Dipole=-0.4637571,-1.3738831,-0.7321805 Quadrupole=8.6221498,-5.8037327,-2.8184171,5.0793307,1.9728193,0.6761872 PG=C01 [X(C15H16Cl3N3O2)] 0 1.0328975751 1.5542159289 0.6173498876 0 1.7407029291 -3.047082128 -2.1876947061 0 5.9688831416 0.1833943281 -1.1501889129 0 0.1869259534 -0.9608614646 -0.7486215831 0 -2.0598915209 -0.3984465625 2.6668502769 0 -2.3845230054 -0.41808861 0.4107747653 0 -2.7575668702 1.5510602985 1.6794672336 0 -2.7545552603 3.7448474209 1.3029884813 0 -3.2052567788 -0.0062434561 -0.7417815978 0 -1.7748254963 -1.7523646063 0.3466244563 0 -4.5240843059 -0.7858868547 -0.8443352634 0 -0.2615669693 -1.6873180355 0.418893604 0 -2.3830833363 0.1691334678 1.6396155727 0 -5.4339818971 -0.5842667062 0.3702377728 0 1.5233273686 -0.7174118762 -0.8001281595 0 -3.4480200013 2.1358719464 2.7311332575 0 -2.3485328407 2.5857245738 0.8581570262 0 2.077386851 0.438907853 -0.2332094943 0 2.3915342499 -1.5887019086 -1.4719224328 0 -3.4523940475 3.4752310746 2.4670920478 0 3.4343843206 0.7265304133 -0.3327569725 0 3.751756935 -1.3252949254 -1.589340671 0 4.2558233307 -0.1646258058 -1.0135611397 0 -3.4304268171 1.0536909442 -0.6615560693 0 -2.5979362106 -0.1416616814 -1.6400052089 0 -2.0642556144 -2.2095154445 -0.5992256009 0 -2.1424442359 -2.3787917247 1.1628519202 0 -4.3206636094 -1.85270908 -0.9864173016 0 -5.0307085503 -0.4481784447 -1.7551632283 0 0.0636375835 -1.1720529445 1.3256064286 0 0.1587308434 -2.6985445057 0.4033000701 0 -6.382128978 -1.1115064018 0.2414167992 0 -4.9678839855 -0.9635824269 1.2838207556 0 -5.6560057341 0.475796291 0.5254138692 0 -3.8430188688 1.5402711263 3.5354455705 0 -1.7352923466 2.4137771822 -0.0115843484 0 -3.9100029796 4.2641836934 3.0427044181 0 3.8361673181 1.6267354756 0.1104015326 0 4.3990937243 -2.0115394363 -2.1166855046 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF238/opt-b3 #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 prochloraz CONF238 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2395.7539842855 39 39 39 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 -0.0496762755 0.000000 5.435182 0.000000 5.419160 5.421246 0.000000 2.984487 2.972788 5.907758 0.000000 4.192694 6.710171 8.908959 4.126736 0.000000 3.951129 5.539056 8.519260 2.872482 2.279396 0.000000 3.936461 7.505484 9.275149 4.568961 2.293960 2.371980 0.000000 4.428743 8.861293 9.736550 5.916512 4.416963 4.273524 2.225859 0.000000 4.716378 5.983300 9.185184 3.523953 3.617244 1.473637 2.913429 4.295917 0.000000 4.346271 4.523053 8.121123 2.382123 2.701445 1.468380 3.695249 5.665143 2.505933 0.000000 6.204245 6.794496 10.542078 4.715230 4.307062 2.507648 3.866715 5.316934 1.535470 3.148156 0.000000 3.496079 3.557014 6.691793 1.446367 3.154120 2.473449 4.278569 6.041940 3.583084 1.516379 4.536230 0.000000 3.825233 6.480583 8.805598 3.685853 1.217297 1.361940 1.432323 3.610684 2.525426 2.394569 3.415547 3.072036 0.000000 6.815769 8.005285 11.529368 5.743542 4.085761 3.054252 3.665638 5.175962 2.556934 3.841150 1.530932 5.288948 3.389235 0.000000 2.722142 2.720286 4.549391 1.359371 4.996112 4.102094 5.442464 6.529559 4.782120 3.641975 6.047961 2.369088 4.690241 7.056319 0.000000 4.988489 8.830670 10.370868 5.908577 2.890295 3.610790 1.387347 2.260375 4.087631 4.858379 4.741156 5.487870 2.488687 4.113031 6.732409 0.000000 3.543455 7.597866 8.887297 4.646349 3.501423 3.037160 1.382892 1.306252 3.164187 4.405658 4.358815 4.775696 2.540036 4.450495 5.352749 2.217945 0.000000 1.748806 4.010673 4.006230 2.408079 5.121385 4.588878 5.317141 6.052834 5.325705 4.469611 6.741885 3.227504 4.845209 7.604715 1.401947 6.495932 5.038717 0.000000 4.011095 1.750081 4.005155 2.403673 6.193653 5.265511 6.804602 7.913856 5.861856 4.548896 6.990290 3.259426 5.963944 8.101922 1.401512 8.101760 6.732261 2.396727 0.000000 5.218207 9.548605 10.615148 6.577567 4.121207 4.530643 2.192161 1.383766 4.741161 5.885438 5.501927 6.405342 3.571894 4.980262 7.280851 1.365145 2.144389 6.862169 8.678177 0.000000 2.711993 4.533156 2.717881 3.683235 6.360054 5.976845 6.562709 7.077349 6.692465 5.808816 8.117040 4.477912 6.167972 8.992236 2.440398 7.664278 6.190074 1.390712 2.783080 7.926047 0.000000 4.533571 2.714207 2.717471 3.680712 7.262883 6.517470 7.831336 8.740939 7.131500 5.871411 8.326797 4.502314 7.091949 9.421617 2.440958 9.082013 7.648520 2.784783 1.390459 9.560308 2.426874 0.000000 4.000192 4.001622 1.753385 4.154529 7.313573 6.796115 7.706077 8.354388 7.467708 6.382769 8.803487 4.977684 7.157222 9.797108 2.796008 8.869286 7.394949 2.391399 2.390327 9.207612 1.390114 1.390237 0.000000 4.669838 6.773922 9.452154 4.141406 3.881412 2.099986 2.486063 3.399788 1.086554 3.410483 2.147916 4.326913 2.678574 2.785989 5.262669 3.561147 2.413949 5.558548 6.444700 3.956359 6.880463 7.622606 7.790163 0.000000 4.599414 5.250259 8.586965 3.036628 4.347923 2.080302 3.729569 4.877571 1.092695 2.686740 2.181321 3.476599 3.301313 3.504302 4.245197 5.001665 3.706973 4.916786 5.197787 5.538976 6.233101 6.459269 6.882367 1.754785 0.000000 5.023752 4.207429 8.400053 2.578619 3.734601 2.081317 4.451410 6.288829 2.485279 1.089674 2.852640 2.135168 3.282077 3.864757 3.890692 5.646989 5.019871 4.929637 4.582693 6.606480 6.239103 5.965583 6.655573 3.538195 2.375722 0.000000 5.084183 5.172196 8.815247 3.330199 2.488090 2.113901 4.011110 6.155751 3.222760 1.092603 3.498336 2.137594 2.603293 3.831811 4.477874 4.954414 4.978126 5.262641 5.303135 6.138941 6.555981 6.589843 7.111760 4.095034 3.615001 1.771916 0.000000 6.545214 6.293628 10.490344 4.601120 4.535673 2.785484 4.597375 6.247136 2.171040 2.875476 1.095298 4.298665 3.839025 2.165395 5.956159 5.521817 5.195329 6.837681 6.734910 6.408398 8.198812 8.112069 8.741081 3.056995 2.514488 2.317025 3.104957 0.000000 6.812174 7.265906 11.034305 5.338509 5.327516 3.419721 4.578298 5.666977 2.134133 4.088910 1.095592 5.385787 4.349197 2.167597 6.628723 5.413786 4.819552 7.323134 7.514699 5.975923 8.663774 8.827714 9.320410 2.452038 2.454709 3.638453 4.536976 1.751525 0.000000 2.978865 4.321061 6.545130 2.088594 2.628075 2.720086 3.936973 5.667330 4.039663 2.162201 5.089692 1.092421 2.807815 5.610886 2.618423 5.024899 4.489762 3.013352 3.663177 5.938242 4.209124 4.703469 4.905205 4.594697 4.115888 3.051104 2.519822 5.003083 5.997291 0.000000 4.346948 3.055711 6.669091 2.085009 3.916171 3.415944 5.309664 7.128392 4.458263 2.153395 5.209953 1.095204 4.026521 5.979105 2.689842 6.465218 5.866580 3.732291 3.119875 7.444123 4.796126 4.332005 5.021395 5.300495 4.279248 2.487142 2.444293 4.765682 6.054205 1.786020 0.000000 7.888601 8.696404 12.496433 6.644949 5.007287 4.060833 4.721726 6.153893 3.504398 4.652850 2.176515 6.150149 4.425761 1.092501 7.983506 5.035191 5.506340 8.613505 8.952118 5.880063 10.003599 10.300147 10.753492 3.770409 4.335950 4.533909 4.519954 2.511294 2.500535 6.536592 6.732588 0.000000 6.541626 7.835658 11.262896 5.541019 3.269338 2.780922 3.371271 5.202740 2.850687 3.419962 2.181188 4.839557 2.844438 1.093509 6.821970 3.743169 4.431678 7.341948 7.883269 4.837345 8.721692 9.187929 9.539029 3.196507 3.852397 3.678216 3.162366 2.522582 3.083020 5.036012 5.483392 1.763116 0.000000 6.775904 8.630349 11.748667 6.150366 4.275756 3.393342 3.299845 4.439564 2.800771 4.478864 2.179290 5.812949 3.470952 1.094124 7.397542 3.535004 3.937244 7.770600 8.544847 4.197931 9.134250 9.809287 10.051017 2.587675 3.797642 4.623460 4.571664 3.080699 2.538850 6.005833 6.625897 1.768457 1.766495 0.000000 5.682432 9.218248 10.957632 6.391350 2.773559 3.965596 2.150111 3.320960 4.592725 5.028663 5.005731 5.740821 2.757826 4.130783 7.258926 1.075957 3.239496 7.104011 8.586842 2.244557 8.281652 9.599767 9.444119 4.245211 5.582510 5.858362 4.886738 5.673421 5.775386 5.244240 6.617544 4.932507 3.550270 3.671555 0.000000 2.966021 6.829274 8.100947 3.953016 3.897176 2.935873 2.156150 2.130433 2.924121 4.181700 4.325354 4.379059 2.860860 4.776438 4.587456 3.245484 1.077998 4.299506 5.931536 3.196711 5.447523 6.824785 6.598908 2.268431 3.150584 4.672085 4.951140 5.083045 4.700067 4.228759 5.467658 5.838212 4.851214 4.406374 4.217457 0.000000 6.136655 10.618011 11.481532 7.645919 5.030338 5.583710 3.247701 2.152064 5.749396 6.930129 6.402295 7.457603 4.590161 5.742130 8.312926 2.200049 3.166648 7.823885 9.713264 1.078509 8.823194 10.554652 10.136487 4.925323 6.562070 7.653706 7.126516 7.336133 6.817761 6.949166 8.485319 6.546500 5.616255 4.872079 2.768931 4.181154 0.000000 2.849663 5.613982 2.867194 4.555276 6.737975 6.555038 6.778276 7.024691 7.278358 6.554186 8.753632 5.279161 6.568271 9.533714 3.416624 7.758018 6.303119 2.149956 3.863904 7.879978 1.080828 3.407452 2.156010 7.329917 6.898467 7.073569 7.272943 8.935515 9.295541 4.852002 5.684837 10.579637 9.251918 9.570697 8.408823 5.628097 8.692393 0.000000 5.614342 2.853845 2.866372 4.551690 8.197730 7.412462 8.849897 9.798207 7.983591 6.652244 9.096384 5.315641 8.053760 10.242620 3.417327 10.113336 8.689936 3.865553 2.150536 10.618923 3.407358 1.080772 2.156038 8.533137 7.258243 6.642045 7.326797 8.794140 9.565352 5.599133 4.980259 11.072735 10.020076 10.689834 10.606336 7.851469 11.620890 4.302772 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540527 0.1116405 0.0910987 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= 626 RedAO= T EigKep= 1.31D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 9.40D-07 NBFU= 624 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= 633 633 633 633 633 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88475691530 -2276.88475692 1 2.269948501021e+03 -1.015934606576e+04 3.216808499815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245867807 LenY= 4245445957 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 4.7627 260.32 0.0004 0.000 97 98 0.70132 -2276.70973121 2 Singlet-A 4.8191 257.28 0.0116 0.000 93 99 -0.16566 94 99 0.35410 95 98 -0.14642 96 98 0.55863 3 Singlet-A 4.9460 250.68 0.0021 0.000 97 99 0.69613 4 Singlet-A 5.1406 241.18 0.0279 0.000 97 99 -0.10781 97 100 0.57308 97 101 -0.37081 5 Singlet-A 5.3113 233.43 0.0006 0.000 95 100 -0.15141 96 100 0.60408 96 101 0.27119 97 101 0.12730 6 Singlet-A 5.3508 231.71 0.0101 0.000 96 100 -0.12523 97 100 0.37813 97 101 0.55171 7 Singlet-A 5.3663 231.04 0.0015 0.000 95 98 0.64646 96 98 0.21127 96 99 0.14560 8 Singlet-A 5.4079 229.27 0.0409 0.000 93 98 0.13284 94 98 -0.35544 95 98 -0.13847 95 99 0.10625 96 99 0.55714 9 Singlet-A 5.4124 229.08 0.0036 0.000 93 99 -0.12117 93 100 -0.35464 93 101 0.45788 94 100 -0.17827 94 101 0.21417 97 101 0.10948 10 Singlet-A 5.5394 223.82 0.0037 0.000 94 98 0.24140 95 99 0.64905 PT44828S Thu Dec 9 13:35:15 2021 GINC-BELVIS5 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochloraz CONF238 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8847569 RMSD=2.965e-09 PG=C01 [X(C15H16Cl3N3O2)] 0 1.0328975751 1.5542159289 0.6173498876 0 1.7407029291 -3.047082128 -2.1876947061 0 5.9688831416 0.1833943281 -1.1501889129 0 0.1869259534 -0.9608614646 -0.7486215831 0 -2.0598915209 -0.3984465625 2.6668502769 0 -2.3845230054 -0.41808861 0.4107747653 0 -2.7575668702 1.5510602985 1.6794672336 0 -2.7545552603 3.7448474209 1.3029884813 0 -3.2052567788 -0.0062434561 -0.7417815978 0 -1.7748254963 -1.7523646063 0.3466244563 0 -4.5240843059 -0.7858868547 -0.8443352634 0 -0.2615669693 -1.6873180355 0.418893604 0 -2.3830833363 0.1691334678 1.6396155727 0 -5.4339818971 -0.5842667062 0.3702377728 0 1.5233273686 -0.7174118762 -0.8001281595 0 -3.4480200013 2.1358719464 2.7311332575 0 -2.3485328407 2.5857245738 0.8581570262 0 2.077386851 0.438907853 -0.2332094943 0 2.3915342499 -1.5887019086 -1.4719224328 0 -3.4523940475 3.4752310746 2.4670920478 0 3.4343843206 0.7265304133 -0.3327569725 0 3.751756935 -1.3252949254 -1.589340671 0 4.2558233307 -0.1646258058 -1.0135611397 0 -3.4304268171 1.0536909442 -0.6615560693 0 -2.5979362106 -0.1416616814 -1.6400052089 0 -2.0642556144 -2.2095154445 -0.5992256009 0 -2.1424442359 -2.3787917247 1.1628519202 0 -4.3206636094 -1.85270908 -0.9864173016 0 -5.0307085503 -0.4481784447 -1.7551632283 0 0.0636375835 -1.1720529445 1.3256064286 0 0.1587308434 -2.6985445057 0.4033000701 0 -6.382128978 -1.1115064018 0.2414167992 0 -4.9678839855 -0.9635824269 1.2838207556 0 -5.6560057341 0.475796291 0.5254138692 0 -3.8430188688 1.5402711263 3.5354455705 0 -1.7352923466 2.4137771822 -0.0115843484 0 -3.9100029796 4.2641836934 3.0427044181 0 3.8361673181 1.6267354756 0.1104015326 0 4.3990937243 -2.0115394363 -2.1166855046 Gaussian 16 9-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H16Cl3N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF238/opt-b3 #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 prochloraz CONF238 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1203 A 1065 A 1065 1561 1203 97 97 2395.7539842855 39 39 39 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 -0.0496762755 0.000000 5.435182 0.000000 5.419160 5.421246 0.000000 2.984487 2.972788 5.907758 0.000000 4.192694 6.710171 8.908959 4.126736 0.000000 3.951129 5.539056 8.519260 2.872482 2.279396 0.000000 3.936461 7.505484 9.275149 4.568961 2.293960 2.371980 0.000000 4.428743 8.861293 9.736550 5.916512 4.416963 4.273524 2.225859 0.000000 4.716378 5.983300 9.185184 3.523953 3.617244 1.473637 2.913429 4.295917 0.000000 4.346271 4.523053 8.121123 2.382123 2.701445 1.468380 3.695249 5.665143 2.505933 0.000000 6.204245 6.794496 10.542078 4.715230 4.307062 2.507648 3.866715 5.316934 1.535470 3.148156 0.000000 3.496079 3.557014 6.691793 1.446367 3.154120 2.473449 4.278569 6.041940 3.583084 1.516379 4.536230 0.000000 3.825233 6.480583 8.805598 3.685853 1.217297 1.361940 1.432323 3.610684 2.525426 2.394569 3.415547 3.072036 0.000000 6.815769 8.005285 11.529368 5.743542 4.085761 3.054252 3.665638 5.175962 2.556934 3.841150 1.530932 5.288948 3.389235 0.000000 2.722142 2.720286 4.549391 1.359371 4.996112 4.102094 5.442464 6.529559 4.782120 3.641975 6.047961 2.369088 4.690241 7.056319 0.000000 4.988489 8.830670 10.370868 5.908577 2.890295 3.610790 1.387347 2.260375 4.087631 4.858379 4.741156 5.487870 2.488687 4.113031 6.732409 0.000000 3.543455 7.597866 8.887297 4.646349 3.501423 3.037160 1.382892 1.306252 3.164187 4.405658 4.358815 4.775696 2.540036 4.450495 5.352749 2.217945 0.000000 1.748806 4.010673 4.006230 2.408079 5.121385 4.588878 5.317141 6.052834 5.325705 4.469611 6.741885 3.227504 4.845209 7.604715 1.401947 6.495932 5.038717 0.000000 4.011095 1.750081 4.005155 2.403673 6.193653 5.265511 6.804602 7.913856 5.861856 4.548896 6.990290 3.259426 5.963944 8.101922 1.401512 8.101760 6.732261 2.396727 0.000000 5.218207 9.548605 10.615148 6.577567 4.121207 4.530643 2.192161 1.383766 4.741161 5.885438 5.501927 6.405342 3.571894 4.980262 7.280851 1.365145 2.144389 6.862169 8.678177 0.000000 2.711993 4.533156 2.717881 3.683235 6.360054 5.976845 6.562709 7.077349 6.692465 5.808816 8.117040 4.477912 6.167972 8.992236 2.440398 7.664278 6.190074 1.390712 2.783080 7.926047 0.000000 4.533571 2.714207 2.717471 3.680712 7.262883 6.517470 7.831336 8.740939 7.131500 5.871411 8.326797 4.502314 7.091949 9.421617 2.440958 9.082013 7.648520 2.784783 1.390459 9.560308 2.426874 0.000000 4.000192 4.001622 1.753385 4.154529 7.313573 6.796115 7.706077 8.354388 7.467708 6.382769 8.803487 4.977684 7.157222 9.797108 2.796008 8.869286 7.394949 2.391399 2.390327 9.207612 1.390114 1.390237 0.000000 4.669838 6.773922 9.452154 4.141406 3.881412 2.099986 2.486063 3.399788 1.086554 3.410483 2.147916 4.326913 2.678574 2.785989 5.262669 3.561147 2.413949 5.558548 6.444700 3.956359 6.880463 7.622606 7.790163 0.000000 4.599414 5.250259 8.586965 3.036628 4.347923 2.080302 3.729569 4.877571 1.092695 2.686740 2.181321 3.476599 3.301313 3.504302 4.245197 5.001665 3.706973 4.916786 5.197787 5.538976 6.233101 6.459269 6.882367 1.754785 0.000000 5.023752 4.207429 8.400053 2.578619 3.734601 2.081317 4.451410 6.288829 2.485279 1.089674 2.852640 2.135168 3.282077 3.864757 3.890692 5.646989 5.019871 4.929637 4.582693 6.606480 6.239103 5.965583 6.655573 3.538195 2.375722 0.000000 5.084183 5.172196 8.815247 3.330199 2.488090 2.113901 4.011110 6.155751 3.222760 1.092603 3.498336 2.137594 2.603293 3.831811 4.477874 4.954414 4.978126 5.262641 5.303135 6.138941 6.555981 6.589843 7.111760 4.095034 3.615001 1.771916 0.000000 6.545214 6.293628 10.490344 4.601120 4.535673 2.785484 4.597375 6.247136 2.171040 2.875476 1.095298 4.298665 3.839025 2.165395 5.956159 5.521817 5.195329 6.837681 6.734910 6.408398 8.198812 8.112069 8.741081 3.056995 2.514488 2.317025 3.104957 0.000000 6.812174 7.265906 11.034305 5.338509 5.327516 3.419721 4.578298 5.666977 2.134133 4.088910 1.095592 5.385787 4.349197 2.167597 6.628723 5.413786 4.819552 7.323134 7.514699 5.975923 8.663774 8.827714 9.320410 2.452038 2.454709 3.638453 4.536976 1.751525 0.000000 2.978865 4.321061 6.545130 2.088594 2.628075 2.720086 3.936973 5.667330 4.039663 2.162201 5.089692 1.092421 2.807815 5.610886 2.618423 5.024899 4.489762 3.013352 3.663177 5.938242 4.209124 4.703469 4.905205 4.594697 4.115888 3.051104 2.519822 5.003083 5.997291 0.000000 4.346948 3.055711 6.669091 2.085009 3.916171 3.415944 5.309664 7.128392 4.458263 2.153395 5.209953 1.095204 4.026521 5.979105 2.689842 6.465218 5.866580 3.732291 3.119875 7.444123 4.796126 4.332005 5.021395 5.300495 4.279248 2.487142 2.444293 4.765682 6.054205 1.786020 0.000000 7.888601 8.696404 12.496433 6.644949 5.007287 4.060833 4.721726 6.153893 3.504398 4.652850 2.176515 6.150149 4.425761 1.092501 7.983506 5.035191 5.506340 8.613505 8.952118 5.880063 10.003599 10.300147 10.753492 3.770409 4.335950 4.533909 4.519954 2.511294 2.500535 6.536592 6.732588 0.000000 6.541626 7.835658 11.262896 5.541019 3.269338 2.780922 3.371271 5.202740 2.850687 3.419962 2.181188 4.839557 2.844438 1.093509 6.821970 3.743169 4.431678 7.341948 7.883269 4.837345 8.721692 9.187929 9.539029 3.196507 3.852397 3.678216 3.162366 2.522582 3.083020 5.036012 5.483392 1.763116 0.000000 6.775904 8.630349 11.748667 6.150366 4.275756 3.393342 3.299845 4.439564 2.800771 4.478864 2.179290 5.812949 3.470952 1.094124 7.397542 3.535004 3.937244 7.770600 8.544847 4.197931 9.134250 9.809287 10.051017 2.587675 3.797642 4.623460 4.571664 3.080699 2.538850 6.005833 6.625897 1.768457 1.766495 0.000000 5.682432 9.218248 10.957632 6.391350 2.773559 3.965596 2.150111 3.320960 4.592725 5.028663 5.005731 5.740821 2.757826 4.130783 7.258926 1.075957 3.239496 7.104011 8.586842 2.244557 8.281652 9.599767 9.444119 4.245211 5.582510 5.858362 4.886738 5.673421 5.775386 5.244240 6.617544 4.932507 3.550270 3.671555 0.000000 2.966021 6.829274 8.100947 3.953016 3.897176 2.935873 2.156150 2.130433 2.924121 4.181700 4.325354 4.379059 2.860860 4.776438 4.587456 3.245484 1.077998 4.299506 5.931536 3.196711 5.447523 6.824785 6.598908 2.268431 3.150584 4.672085 4.951140 5.083045 4.700067 4.228759 5.467658 5.838212 4.851214 4.406374 4.217457 0.000000 6.136655 10.618011 11.481532 7.645919 5.030338 5.583710 3.247701 2.152064 5.749396 6.930129 6.402295 7.457603 4.590161 5.742130 8.312926 2.200049 3.166648 7.823885 9.713264 1.078509 8.823194 10.554652 10.136487 4.925323 6.562070 7.653706 7.126516 7.336133 6.817761 6.949166 8.485319 6.546500 5.616255 4.872079 2.768931 4.181154 0.000000 2.849663 5.613982 2.867194 4.555276 6.737975 6.555038 6.778276 7.024691 7.278358 6.554186 8.753632 5.279161 6.568271 9.533714 3.416624 7.758018 6.303119 2.149956 3.863904 7.879978 1.080828 3.407452 2.156010 7.329917 6.898467 7.073569 7.272943 8.935515 9.295541 4.852002 5.684837 10.579637 9.251918 9.570697 8.408823 5.628097 8.692393 0.000000 5.614342 2.853845 2.866372 4.551690 8.197730 7.412462 8.849897 9.798207 7.983591 6.652244 9.096384 5.315641 8.053760 10.242620 3.417327 10.113336 8.689936 3.865553 2.150536 10.618923 3.407358 1.080772 2.156038 8.533137 7.258243 6.642045 7.326797 8.794140 9.565352 5.599133 4.980259 11.072735 10.020076 10.689834 10.606336 7.851469 11.620890 4.302772 0.000000 C15H16Cl3N3O2 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 0 360.5383999999998 AuxInfo=1/0/N:14,11,20,9,16,10,12,21,22,17,23,18,19,15,13,3,1,2,8,6,7,5,4/E:(8,9)(12,13)(17,18)/CRV:3.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:39ClClClOO1NNN2CCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s9;s4s10;s5s6s7;s11;s4;s7;s7s8;s1s15;s2s15;s8s16;s18;s19;s3s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3540527 0.1116405 0.0910987 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= 1065 RedAO= T EigKep= 1.47D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.94D-07 NBFU= 1061 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= 1164 1163 1163 1164 1164 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88908520499 -2276.96311290095 -0.074027695964 -2276.96276794981 0.000344951141 -2276.96368109643 -0.000913146619 -2276.96371483230 -0.000033735863 -2276.96372113739 -0.000006305090 -2276.96372319230 -0.000002054916 -2276.96372323038 -0.000000038080 -2276.96372323918 -0.000000008799 -2276.96372323944 -0.000000000262 -2276.96372324012 -0.000000000673 -2276.96372323990 0.000000000213 -2276.96372324 12 2.269628732440e+03 -1.015955881695e+04 3.217262053264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243798647 LenY= 4242350235 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. PT38901S Thu Dec 9 14:02:19 2021 GINC-BELVIS5 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF238 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9637232 RMSD=4.883e-09 Dipole=-0.4763922,-1.3284157,-0.7481087 Quadrupole=8.3677076,-5.7296208,-2.6380869,5.0789193,2.1149653,0.6166873 PG=C01 [X(C15H16Cl3N3O2)] 0 1.0328975751 1.5542159289 0.6173498876 0 1.7407029291 -3.047082128 -2.1876947061 0 5.9688831416 0.1833943281 -1.1501889129 0 0.1869259534 -0.9608614646 -0.7486215831 0 -2.0598915209 -0.3984465625 2.6668502769 0 -2.3845230054 -0.41808861 0.4107747653 0 -2.7575668702 1.5510602985 1.6794672336 0 -2.7545552603 3.7448474209 1.3029884813 0 -3.2052567788 -0.0062434561 -0.7417815978 0 -1.7748254963 -1.7523646063 0.3466244563 0 -4.5240843059 -0.7858868547 -0.8443352634 0 -0.2615669693 -1.6873180355 0.418893604 0 -2.3830833363 0.1691334678 1.6396155727 0 -5.4339818971 -0.5842667062 0.3702377728 0 1.5233273686 -0.7174118762 -0.8001281595 0 -3.4480200013 2.1358719464 2.7311332575 0 -2.3485328407 2.5857245738 0.8581570262 0 2.077386851 0.438907853 -0.2332094943 0 2.3915342499 -1.5887019086 -1.4719224328 0 -3.4523940475 3.4752310746 2.4670920478 0 3.4343843206 0.7265304133 -0.3327569725 0 3.751756935 -1.3252949254 -1.589340671 0 4.2558233307 -0.1646258058 -1.0135611397 0 -3.4304268171 1.0536909442 -0.6615560693 0 -2.5979362106 -0.1416616814 -1.6400052089 0 -2.0642556144 -2.2095154445 -0.5992256009 0 -2.1424442359 -2.3787917247 1.1628519202 0 -4.3206636094 -1.85270908 -0.9864173016 0 -5.0307085503 -0.4481784447 -1.7551632283 0 0.0636375835 -1.1720529445 1.3256064286 0 0.1587308434 -2.6985445057 0.4033000701 0 -6.382128978 -1.1115064018 0.2414167992 0 -4.9678839855 -0.9635824269 1.2838207556 0 -5.6560057341 0.475796291 0.5254138692 0 -3.8430188688 1.5402711263 3.5354455705 0 -1.7352923466 2.4137771822 -0.0115843484 0 -3.9100029796 4.2641836934 3.0427044181 0 3.8361673181 1.6267354756 0.1104015326 0 4.3990937243 -2.0115394363 -2.1166855046