Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization prochloraz CONF287 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-2940638/Gau-5346.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2940638/" chk=/home/paulapla/almacen/ADAMA/censo_results/prochloraz/gas/CONF287/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 CONF287 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 1.7198 1.72 1.7228 1.4255 1.343 1.2083 1.4567 1.4544 1.3546 1.416 1.3805 1.368 1.2945 1.3681 1.523 1.0889 1.0959 1.5126 1.0924 1.0905 1.5214 1.0921 1.0915 1.0952 1.0925 1.0913 1.0914 1.0891 1.3927 1.3931 1.3579 1.075 1.0782 1.3845 1.3845 1.0783 1.3847 1.0803 1.3847 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 22 115.8337 116.9804 125.3431 115.6811 130.4576 122.9419 106.2706 105.6155 114.5201 109.2947 107.8875 110.0303 109.182 105.5195 113.71 110.7112 107.7824 108.1589 109.1908 107.0785 110.9681 109.8551 110.0699 110.3934 109.9598 105.4544 108.125 110.1886 110.8929 108.9166 110.7657 107.9387 123.8382 119.2805 116.8813 111.4844 111.5582 111.1841 107.4587 107.5663 107.3725 121.171 121.0447 117.7708 105.2744 123.0694 131.5985 112.0199 121.7392 126.2375 118.6557 119.6255 121.7114 118.817 119.4755 121.7016 110.7963 121.6146 127.5882 118.7583 120.3578 120.883 118.7615 120.3506 120.8875 119.3457 119.3632 121.2903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -168.1797 72.8858 -46.5611 -91.989 89.3761 75.1309 -160.9124 -46.6522 -121.6941 2.2626 116.5228 -121.4807 116.5171 -0.29 73.7071 -48.2951 -165.1022 -156.3694 23.6701 6.9989 -172.9616 -142.0578 37.9046 30.401 -149.6367 174.2059 -3.3225 0.7942 -176.7342 -175.5447 5.0844 -1.5157 179.1134 1.5522 -179.1111 -1.0146 178.642 176.0368 53.6829 -62.0108 52.4734 -69.8805 174.4258 -62.8903 174.7558 59.0621 63.0532 -177.2085 -58.644 -173.5418 -53.8036 64.761 -57.3474 62.3909 -179.0446 -61.4978 58.6464 178.4762 60.5428 -179.313 -59.4832 176.4856 -63.3702 56.4596 1.1821 -177.8254 179.8602 0.8527 -1.1362 177.973 -179.8161 -0.7069 0.1084 -179.5225 177.3385 -2.2925 -179.7321 0.6065 -0.734 179.6046 179.5512 -0.6806 0.4478 -179.7841 -179.8752 0.4532 -0.2156 -179.8873 -179.985 -0.3134 0.2481 179.9197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2433.7051006322 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= 1.15D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.11D-07 NBFU= 624 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00458 0.00476 0.00570 0.01088 0.01249 0.01556 0.01687 0.01863 0.02199 0.02242 0.02257 0.02272 0.02288 0.02290 0.02292 0.02292 0.02296 0.02317 0.02374 0.02495 0.02548 0.02610 0.03220 0.03663 0.04283 0.04893 0.04946 0.05173 0.05535 0.05550 0.05580 0.05777 0.05883 0.06013 0.07601 0.08265 0.09535 0.09825 0.11143 0.12114 0.13138 0.13256 0.14073 0.15595 0.15986 0.16001 0.16003 0.16008 0.16014 0.16019 0.16043 0.20408 0.21813 0.21981 0.23072 0.23403 0.23511 0.24022 0.24319 0.24549 0.24827 0.24961 0.24990 0.25010 0.25120 0.25484 0.27163 0.29812 0.30073 0.30267 0.30465 0.31927 0.33401 0.33550 0.34133 0.34225 0.34529 0.34568 0.34652 0.34657 0.34720 0.34753 0.34943 0.34979 0.35033 0.35767 0.35954 0.35974 0.36212 0.36264 0.36625 0.38639 0.40909 0.42132 0.43276 0.43626 0.44440 0.46261 0.46976 0.47645 0.48233 0.48694 0.49835 0.51098 0.51872 0.53343 0.60843 0.64634 0.69481 1.01603 -2.38100818e-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 3.30656 3.30692 3.31323 2.73286 2.56695 2.30244 2.77936 2.77604 2.57271 2.70575 2.63404 2.60923 2.46762 2.61292 2.89340 2.05800 2.07314 2.86738 2.06558 2.06037 2.89161 2.06648 2.06474 2.06934 2.06338 2.06854 2.06871 2.06435 2.64843 2.64951 2.57910 2.02948 2.03724 2.62760 2.62780 2.03884 2.62726 2.04242 2.62716 2.04246 2.01816 2.04814 2.19953 2.01294 2.28221 2.13976 1.85281 1.84234 1.99203 1.89809 1.87508 1.92847 1.91061 1.85381 1.97043 1.91577 1.88152 1.89347 1.90568 1.89575 1.94271 1.90971 1.91098 1.93004 1.92977 1.83770 1.87527 1.90712 1.92013 1.92017 1.93170 1.90912 2.15719 2.07967 2.04631 1.94338 1.94269 1.93766 1.87843 1.88065 1.87808 2.11523 2.11623 2.05058 1.84012 2.13586 2.30623 1.95492 2.11128 2.21699 2.07530 2.08022 2.12766 2.07866 2.07781 2.12672 1.93420 2.12009 2.22883 2.06939 2.10214 2.11165 2.07003 2.10129 2.11187 2.08041 2.08079 2.12198 -2.92887 1.27146 -0.82473 -1.62991 1.56434 1.30106 -2.82026 -0.82072 -2.07877 0.08310 2.08264 -2.08363 2.08477 0.02275 1.27073 -0.84405 -2.90607 -2.79113 0.35694 0.11642 -3.01870 -2.44905 0.68636 0.53338 -2.61439 3.01844 -0.08100 0.01630 -3.08313 -3.04307 0.09835 -0.02679 3.11463 0.02521 -3.11621 -0.01420 3.11658 3.12461 0.98618 -1.01963 0.97917 -1.15926 3.11811 -1.05652 3.08824 1.08242 1.14470 -3.06400 -0.95210 -3.01110 -0.93662 1.17529 -0.94785 1.12663 -3.04465 -1.05792 1.03810 3.12982 1.06874 -3.11842 -1.02670 3.09717 -1.08999 1.00173 0.05191 -3.08517 -3.14043 0.00567 -0.05117 3.08818 3.14120 -0.00263 -0.00182 -3.13176 3.09176 -0.03818 3.14079 0.00036 -0.00533 3.13743 3.13873 -0.00122 -0.00062 -3.14058 -3.14074 0.00186 -0.00032 -3.14091 -3.13955 0.00104 0.00039 3.14099 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 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0.00004 0.00001 0.00009 0.00009 -0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00007 0.00006 0.00004 0.00003 -0.00004 -0.00005 0.00019 0.00020 0.00012 0.00013 -0.00003 -0.00002 0.00003 0.00004 -0.00004 0.00002 -0.00009 -0.00003 0.00010 0.00005 -0.00008 -0.00011 0.00008 0.00008 0.00008 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00008 0.00002 -0.00002 -0.00011 -0.00001 -0.00005 -0.00011 -0.00001 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 -0.00000 -0.00006 -0.00007 0.00004 0.00005 0.00011 0.00012 0.00003 0.00006 0.00002 0.00005 -0.00003 0.00003 -0.00002 0.00004 -0.00007 -0.00004 -0.00008 -0.00005 0.00003 0.00006 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00000 -0.00009 0.00005 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 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0.00008 0.00002 0.00006 0.00004 0.00003 0.00007 0.00005 -0.00010 -0.00004 -0.00012 -0.00010 -0.00004 -0.00012 -0.00012 -0.00006 -0.00014 -0.00007 -0.00008 -0.00008 -0.00011 -0.00012 -0.00012 -0.00009 -0.00009 -0.00010 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00004 0.00006 0.00004 0.00002 -0.00000 0.00009 0.00007 -0.00003 0.00000 -0.00002 0.00001 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00000 -0.00001 -0.00004 3.30656 3.30691 3.31322 2.73277 2.56700 2.30241 2.77936 2.77604 2.57272 2.70575 2.63403 2.60921 2.46761 2.61290 2.89340 2.05800 2.07312 2.86740 2.06558 2.06039 2.89162 2.06649 2.06472 2.06936 2.06338 2.06854 2.06871 2.06435 2.64842 2.64949 2.57909 2.02948 2.03724 2.62760 2.62781 2.03884 2.62726 2.04241 2.62715 2.04245 2.01815 2.04812 2.19954 2.01294 2.28221 2.13974 1.85281 1.84235 1.99203 1.89812 1.87507 1.92846 1.91059 1.85382 1.97040 1.91578 1.88155 1.89348 1.90568 1.89572 1.94272 1.90969 1.91098 1.93002 1.92978 1.83773 1.87528 1.90716 1.92017 1.92018 1.93165 1.90908 2.15720 2.07966 2.04630 1.94339 1.94268 1.93767 1.87843 1.88065 1.87808 2.11524 2.11619 2.05061 1.84012 2.13587 2.30623 1.95492 2.11128 2.21699 2.07531 2.08021 2.12766 2.07867 2.07781 2.12670 1.93419 2.12009 2.22884 2.06938 2.10217 2.11164 2.07002 2.10129 2.11188 2.08040 2.08078 2.12200 -2.92901 1.27128 -0.82492 -1.62995 1.56430 1.30122 -2.82008 -0.82053 -2.07867 0.08321 2.08276 -2.08363 2.08477 0.02276 1.27079 -0.84400 -2.90601 -2.79119 0.35687 0.11630 -3.01883 -2.44882 0.68661 0.53349 -2.61427 3.01840 -0.08110 0.01639 -3.08311 -3.04314 0.09840 -0.02696 3.11458 0.02538 -3.11616 -0.01432 3.11648 3.12466 0.98628 -1.01955 0.97919 -1.15920 3.11816 -1.05650 3.08831 1.08247 1.14460 -3.06404 -0.95222 -3.01120 -0.93666 1.17517 -0.94797 1.12657 -3.04479 -1.05800 1.03802 3.12974 1.06863 -3.11854 -1.02682 3.09708 -1.09009 1.00163 0.05191 -3.08518 -3.14044 0.00566 -0.05112 3.08822 3.14126 -0.00259 -0.00180 -3.13176 3.09185 -0.03811 3.14076 0.00037 -0.00535 3.13744 3.13868 -0.00124 -0.00065 -3.14058 -3.14073 0.00189 -0.00035 -3.14091 -3.13952 0.00104 0.00039 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.000766 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.187596e-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 1.7498 1.7499 1.7533 1.4462 1.3584 1.2184 1.4708 1.469 1.3614 1.4318 1.3939 1.3807 1.3058 1.3827 1.5311 1.089 1.0971 1.5174 1.0931 1.0903 1.5302 1.0935 1.0926 1.0951 1.0919 1.0946 1.0947 1.0924 1.4015 1.4021 1.3648 1.074 1.0781 1.3905 1.3906 1.0789 1.3903 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 22 115.632 117.3495 126.0241 115.3333 130.761 122.5993 106.158 105.5586 114.1349 108.7527 107.4341 110.4933 109.4697 106.2155 112.8976 109.7653 107.8032 108.4878 109.1872 108.6184 111.3091 109.4184 109.4909 110.5834 110.5675 105.2925 107.445 109.2697 110.0152 110.0177 110.6785 109.3847 123.5979 119.1562 117.2448 111.3474 111.3079 111.0199 107.626 107.7535 107.6058 121.1938 121.2509 117.4897 105.431 122.376 132.1371 112.0088 120.9674 127.0239 118.9057 119.188 121.9058 119.0982 119.0499 121.8518 110.8218 121.4723 127.7025 118.5675 120.444 120.9884 118.6037 120.395 121.0012 119.199 119.2204 121.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -167.8118 72.8495 -47.2537 -93.3871 89.6301 74.545 -161.5887 -47.0239 -119.1048 4.7615 119.3263 -119.3833 119.4487 1.3036 72.8074 -48.3606 -166.5057 -159.9201 20.451 6.6703 -172.9585 -140.3203 39.3257 30.5606 -149.7934 172.9436 -4.6412 0.9342 -176.6506 -174.3553 5.6351 -1.535 178.4554 1.4442 -178.5455 -0.8137 178.5669 179.027 56.5042 -58.4203 56.1021 -66.4207 178.6548 -60.5343 176.9429 62.0184 65.5867 -175.5543 -54.5512 -172.5231 -53.6641 67.339 -54.3075 64.5514 -174.4455 -60.6146 59.4785 179.3253 61.2344 -178.6725 -58.8257 177.455 -62.452 57.3949 2.974 -176.7675 -179.9337 0.3249 -2.9319 176.9399 179.9775 -0.1507 -0.1042 -179.4365 177.1448 -2.1875 179.954 0.0208 -0.3052 179.7616 179.8362 -0.0699 -0.0356 -179.9418 -179.9509 0.1065 -0.0181 -179.9607 -179.8829 0.0597 0.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0503819483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.878180 1.073954 3.243552 6.243380 4.488718 2.232217 7.096029 5.593933 6.799157 2.412591 3.854589 5.031806 4.734486 2.113278 3.679496 5.720668 4.495740 3.333787 4.507462 4.169444 0.000000 9.165992 5.456990 10.596542 6.384374 2.668652 3.965711 2.144883 2.136045 4.674731 4.977077 5.891083 5.647772 2.723484 6.844800 7.125717 3.243331 1.078062 8.439291 6.875993 3.196382 9.373033 7.974388 9.147102 4.171057 5.207055 4.799458 5.838503 5.742689 6.534978 6.483060 5.104469 6.540261 7.246125 7.754716 4.220691 0.000000 9.858077 4.998857 10.130113 6.935149 5.442988 5.243507 3.250570 2.152577 5.071157 6.661318 5.379471 7.081906 4.634435 5.753243 7.385687 2.197216 3.164850 8.764374 6.705505 1.078907 9.453734 7.558261 8.899018 4.246199 5.979674 7.158109 7.223733 4.767604 6.350339 8.168368 6.705847 5.027578 6.565306 6.291729 2.745918 4.183597 0.000000 2.854294 5.615023 2.866428 4.552242 8.035158 7.440644 8.826523 10.676078 8.061022 6.708141 7.307989 5.323684 7.985870 8.414028 3.417166 8.838500 9.996832 2.150460 3.865092 10.011644 1.080801 3.407412 2.155995 8.930055 8.551444 7.371423 6.779230 6.935438 6.512206 5.056916 5.510352 9.230103 8.921129 8.154393 8.139038 10.381277 10.525367 0.000000 5.614079 2.850477 2.867106 4.553018 6.514862 6.397562 6.569744 7.761440 7.064438 6.485766 6.455905 5.288458 6.357421 7.616432 3.417024 6.242543 7.472681 3.864325 2.150055 7.033859 3.407527 1.080824 2.156101 7.484283 7.987493 7.226208 7.022875 5.562976 6.281214 5.792924 4.829011 7.972948 8.505793 7.496804 5.696283 8.046841 7.322029 4.302813 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227650 0.1174677 0.1018839 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= 636 634 634 635 636 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 2430.0683446434 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 -0.0513987504 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2358.7669158212 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 -0.0472920448 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2408.6566759956 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 -0.0496437057 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2407.4166817852 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 -0.0499370581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.5788570856 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 -0.0507837874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2416.7003677258 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 -0.0504495614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2419.6280831356 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 -0.0507099612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2419.8964879565 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 -0.0507779433 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.2061332809 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 -0.0507828174 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2419.9692632796 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 -0.0507687942 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2419.9556645496 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 -0.0507700582 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 649 A 626 A 626 1007 649 97 97 2420.0715982995 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 -0.0507780450 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= 1.14D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.75D-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= 636 636 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.27349160504 -2276.44273415218 -0.169242547143 -2276.79526635587 -0.352532203686 -2276.84604585837 -0.050779502504 -2276.88088134158 -0.034835483209 -2276.88191130760 -0.001029966020 -2276.88200863591 -0.000097328313 -2276.88201896451 -0.000010328594 -2276.88202027667 -0.000001312165 -2276.88202050078 -0.000000224112 -2276.88202050720 -0.000000006411 -2276.88202050887 -0.000000001674 -2276.88202050873 0.000000000136 -2276.88202050881 -0.000000000079 -2276.88202050900 -0.000000000186 -2276.88202050860 0.000000000402 -2276.88202050889 -0.000000000291 -2276.88202051 17 2.270632981133e+03 -1.023559175310e+04 3.254422032777e+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. -8.69819830e-01 1.59708226e+00 6.69459229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.001739363 -0.014505052 0.003025467 -0.010749590 0.009951862 -0.002606395 0.013859515 0.004882683 -0.000684397 -0.009684924 -0.001546161 0.009077138 0.004932791 -0.004260152 -0.015786730 0.000644333 -0.000403473 0.001155373 0.001519611 -0.003170137 0.001360747 -0.007715222 0.012348356 -0.004606992 -0.005416535 0.000484457 0.004423113 0.000482699 -0.009020063 -0.000040075 0.002919335 -0.000031223 0.001412621 -0.002809111 -0.004214329 -0.009904089 -0.001848357 -0.000473288 0.005240391 -0.001209254 0.000503493 0.003256797 0.005462867 0.001306892 -0.002584322 0.006162197 0.001074073 0.010658872 -0.005522659 -0.006191273 -0.013870097 0.002777871 0.005123196 0.000209621 0.005015875 -0.001212800 0.001772290 0.000752407 0.009018692 0.009303877 0.004071799 -0.003497331 0.000483605 0.001160315 0.004854124 -0.001578750 -0.006266063 -0.002080028 0.000621052 0.000336915 0.000476643 -0.000538070 -0.000494300 -0.001379014 -0.000161950 -0.000824120 0.001231170 -0.001723554 0.001070410 0.000535417 0.001017356 0.000654559 0.000706212 -0.000853510 0.001231201 -0.000858348 -0.001288608 0.001266297 -0.000846373 0.001031999 -0.000391577 0.002113805 0.000906728 -0.001297893 0.001876804 -0.000303286 -0.001320620 -0.001944614 0.000056438 0.001440156 0.000193020 0.001833427 -0.000057788 -0.000580705 -0.001081485 0.001013937 -0.001292645 0.000184670 0.000142969 0.000611121 0.000430911 0.000392164 -0.000315051 0.000167186 0.000037155 0.000530042 -0.000017368 0.015786730 0.004640752 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2276.88592772340 -2276.88593110324 -0.000003379842 -2276.88593111294 -0.000000009692 -2276.88593113442 -0.000000021482 -2276.88593113666 -0.000000002238 -2276.88593113712 -0.000000000467 -2276.88593113686 0.000000000263 -2276.88593113726 -0.000000000402 -2276.88593113696 0.000000000300 -2276.88593113719 -0.000000000222 -2276.88593114 10 2.269956179446e+03 -1.020781644961e+04 3.240953518774e+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) PT124601.400S Thu Dec 9 11:36:27 2021 -9.11612060e-01 1.55279320e+00 7.56170202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2276.8859311 2.848E-9 1.015E-5 -0.9001916,1.4961439,-0.5959524,11.0194836,-8.9626151,6.477385 C01[X(C15H16Cl3N3O2)] 0.4327423 -1.3879137 1.304004 0.000000239 -0.000004001 -0.000000305 0.000002294 0.000000307 0.000002703 0.000002861 -0.000000827 0.000000512 -0.000043152 -0.000010910 -0.000022309 -0.000001517 0.000008985 0.000024397 0.000011636 0.000007269 -0.000002002 -0.000016176 0.000004499 0.000008137 -0.000005822 -0.000016709 0.000012475 -0.000007244 -0.000005247 0.000000353 -0.000011598 -0.000003353 -0.000003896 0.000004374 -0.000012950 -0.000001984 0.000022757 0.000016880 0.000034101 0.000000166 -0.000009309 -0.000027051 -0.000001448 0.000003083 0.000003825 0.000044149 0.000008319 -0.000004237 0.000003448 0.000010425 -0.000016402 0.000019387 0.000009585 0.000003425 -0.000009865 0.000014019 -0.000001338 -0.000012430 -0.000014218 0.000000265 0.000002672 -0.000004036 -0.000002887 0.000007120 -0.000009176 0.000004277 0.000011148 0.000004724 -0.000002197 -0.000017290 -0.000001933 -0.000002166 -0.000000783 -0.000002462 0.000002774 0.000005103 0.000004587 0.000000838 -0.000000603 0.000001943 0.000002441 -0.000001364 -0.000006335 -0.000000731 -0.000001349 0.000006264 0.000000031 -0.000005843 0.000005171 -0.000000468 0.000002492 -0.000001438 -0.000006567 -0.000006348 -0.000003297 -0.000003581 0.000002791 -0.000002604 0.000000944 0.000000706 0.000001683 -0.000001096 -0.000001809 -0.000000940 -0.000001819 0.000000151 0.000000446 0.000002304 0.000001183 0.000001293 -0.000000633 0.000001573 0.000001539 -0.000001400 -0.000001196 0.000002107 -0.000001684 -0.000000412 -0.000003385 0.000000952 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-BELVIS7 PAULAPLA Optimization prochloraz CONF287 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 CONF287 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/CONF287/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 1.7498 1.7499 1.7533 1.4462 1.3584 1.2184 1.4708 1.469 1.3614 1.4318 1.3939 1.3807 1.3058 1.3827 1.5311 1.089 1.0971 1.5174 1.0931 1.0903 1.5302 1.0935 1.0926 1.0951 1.0919 1.0946 1.0947 1.0924 1.4015 1.4021 1.3648 1.074 1.0781 1.3905 1.3906 1.0789 1.3903 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 22 115.632 117.3495 126.0241 115.3333 130.761 122.5993 106.158 105.5586 114.1349 108.7527 107.4341 110.4933 109.4697 106.2155 112.8976 109.7653 107.8032 108.4878 109.1872 108.6184 111.3091 109.4184 109.4909 110.5834 110.5675 105.2925 107.445 109.2697 110.0152 110.0177 110.6785 109.3847 123.5979 119.1562 117.2448 111.3474 111.3079 111.0199 107.626 107.7535 107.6058 121.1938 121.2509 117.4897 105.431 122.376 132.1371 112.0088 120.9674 127.0239 118.9057 119.188 121.9058 119.0982 119.0499 121.8518 110.8218 121.4723 127.7025 118.5675 120.444 120.9884 118.6037 120.395 121.0012 119.199 119.2204 121.5806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -167.8118 72.8495 -47.2537 -93.3871 89.6301 74.545 -161.5887 -47.0239 -119.1048 4.7615 119.3263 -119.3833 119.4487 1.3036 72.8074 -48.3606 -166.5057 -159.9201 20.451 6.6703 -172.9585 -140.3203 39.3257 30.5606 -149.7934 172.9436 -4.6412 0.9342 -176.6506 -174.3553 5.6351 -1.535 178.4554 1.4442 -178.5455 -0.8137 178.5669 179.027 56.5042 -58.4203 56.1021 -66.4207 178.6548 -60.5343 176.9429 62.0184 65.5867 -175.5543 -54.5512 -172.5231 -53.6641 67.339 -54.3075 64.5514 -174.4455 -60.6146 59.4785 179.3253 61.2344 -178.6725 -58.8257 177.455 -62.452 57.3949 2.974 -176.7675 -179.9337 0.3249 -2.9319 176.9399 179.9775 -0.1507 -0.1042 -179.4365 177.1448 -2.1875 179.954 0.0208 -0.3052 179.7616 179.8362 -0.0699 -0.0356 -179.9418 -179.9509 0.1065 -0.0181 -179.9607 -179.8829 0.0597 0.0226 179.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00262 0.00381 0.00451 0.00578 0.00660 0.00834 0.01032 0.01241 0.01334 0.01607 0.01712 0.01768 0.01960 0.02066 0.02312 0.02414 0.02588 0.02590 0.02949 0.03013 0.03256 0.03618 0.03867 0.04106 0.04461 0.04551 0.04576 0.04648 0.04886 0.05088 0.05330 0.05628 0.05894 0.06218 0.07068 0.07916 0.08480 0.08641 0.09962 0.10049 0.10613 0.10761 0.11308 0.11474 0.11835 0.12163 0.12691 0.13813 0.13946 0.14489 0.15870 0.16008 0.16122 0.16183 0.16420 0.17821 0.18429 0.19000 0.20120 0.20480 0.21931 0.22263 0.22763 0.23173 0.23601 0.23894 0.24995 0.25572 0.25681 0.26041 0.26206 0.27512 0.27926 0.30010 0.30741 0.31696 0.32192 0.32551 0.32756 0.32994 0.33106 0.33175 0.33330 0.33561 0.33914 0.34176 0.34345 0.34625 0.34930 0.36493 0.36567 0.36593 0.36812 0.37338 0.37905 0.38125 0.39203 0.39939 0.42629 0.42943 0.45143 0.46205 0.46592 0.46981 0.47751 0.50775 0.56342 0.57964 0.62374 0.81154 Angle between quadratic step and forces= 68.82 degrees. 1 2 0.00036636 0.00000008 0.00000004 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 3.30656 3.30692 3.31323 2.73286 2.56695 2.30244 2.77936 2.77604 2.57271 2.70575 2.63404 2.60923 2.46762 2.61292 2.89340 2.05800 2.07314 2.86738 2.06558 2.06037 2.89161 2.06648 2.06474 2.06934 2.06338 2.06854 2.06871 2.06435 2.64843 2.64951 2.57910 2.02948 2.03724 2.62760 2.62780 2.03884 2.62726 2.04242 2.62716 2.04246 2.01816 2.04814 2.19953 2.01294 2.28221 2.13976 1.85281 1.84234 1.99203 1.89809 1.87508 1.92847 1.91061 1.85381 1.97043 1.91577 1.88152 1.89347 1.90568 1.89575 1.94271 1.90971 1.91098 1.93004 1.92977 1.83770 1.87527 1.90712 1.92013 1.92017 1.93170 1.90912 2.15719 2.07967 2.04631 1.94338 1.94269 1.93766 1.87843 1.88065 1.87808 2.11523 2.11623 2.05058 1.84012 2.13586 2.30623 1.95492 2.11128 2.21699 2.07530 2.08022 2.12766 2.07866 2.07781 2.12672 1.93420 2.12009 2.22883 2.06939 2.10214 2.11165 2.07003 2.10129 2.11187 2.08041 2.08079 2.12198 -2.92887 1.27146 -0.82473 -1.62991 1.56434 1.30106 -2.82026 -0.82072 -2.07877 0.08310 2.08264 -2.08363 2.08477 0.02275 1.27073 -0.84405 -2.90607 -2.79113 0.35694 0.11642 -3.01870 -2.44905 0.68636 0.53338 -2.61439 3.01844 -0.08100 0.01630 -3.08313 -3.04307 0.09835 -0.02679 3.11463 0.02521 -3.11621 -0.01420 3.11658 3.12461 0.98618 -1.01963 0.97917 -1.15926 3.11811 -1.05652 3.08824 1.08242 1.14470 -3.06400 -0.95210 -3.01110 -0.93662 1.17529 -0.94785 1.12663 -3.04465 -1.05792 1.03810 3.12982 1.06874 -3.11842 -1.02670 3.09717 -1.08999 1.00173 0.05191 -3.08517 -3.14043 0.00567 -0.05117 3.08818 3.14120 -0.00263 -0.00182 -3.13176 3.09176 -0.03818 3.14079 0.00036 -0.00533 3.13743 3.13873 -0.00122 -0.00062 -3.14058 -3.14074 0.00186 -0.00032 -3.14091 -3.13955 0.00104 0.00039 3.14099 0.00000 -0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00002 -0.00009 -0.00005 -0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00015 0.00009 -0.00004 0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00008 -0.00001 0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00004 0.00001 0.00004 0.00000 0.00008 0.00007 0.00002 -0.00010 -0.00006 0.00003 0.00002 -0.00005 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00005 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00033 -0.00040 -0.00041 0.00005 0.00006 0.00019 0.00019 0.00022 0.00006 0.00006 0.00010 -0.00000 0.00004 0.00002 0.00011 0.00015 0.00014 -0.00004 -0.00004 -0.00016 -0.00016 0.00054 0.00054 0.00038 0.00038 -0.00003 -0.00018 0.00011 -0.00004 -0.00004 0.00005 -0.00017 -0.00007 0.00015 0.00005 -0.00007 -0.00010 0.00008 0.00015 0.00010 0.00007 0.00013 0.00008 0.00006 0.00012 0.00008 -0.00014 -0.00003 -0.00016 -0.00019 -0.00008 -0.00021 -0.00017 -0.00006 -0.00019 -0.00012 -0.00012 -0.00012 -0.00017 -0.00017 -0.00017 -0.00013 -0.00013 -0.00013 -0.00001 -0.00002 -0.00002 -0.00004 0.00010 0.00005 0.00011 0.00007 -0.00003 0.00001 0.00014 0.00018 -0.00002 0.00001 -0.00001 0.00002 -0.00009 -0.00005 -0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00005 3.30657 3.30691 3.31325 2.73271 2.56703 2.30240 2.77938 2.77605 2.57271 2.70577 2.63401 2.60919 2.46761 2.61289 2.89340 2.05800 2.07311 2.86741 2.06557 2.06038 2.89162 2.06650 2.06471 2.06937 2.06338 2.06853 2.06871 2.06435 2.64840 2.64947 2.57909 2.02949 2.03725 2.62760 2.62781 2.03884 2.62726 2.04241 2.62714 2.04245 2.01812 2.04814 2.19952 2.01294 2.28218 2.13977 1.85281 1.84235 1.99202 1.89812 1.87507 1.92846 1.91059 1.85383 1.97035 1.91576 1.88156 1.89349 1.90571 1.89574 1.94272 1.90970 1.91097 1.93000 1.92978 1.83775 1.87527 1.90720 1.92020 1.92019 1.93160 1.90906 2.15722 2.07968 2.04626 1.94338 1.94269 1.93766 1.87843 1.88065 1.87808 2.11524 2.11618 2.05063 1.84012 2.13585 2.30625 1.95492 2.11129 2.21698 2.07531 2.08021 2.12765 2.07868 2.07782 2.12669 1.93419 2.12008 2.22885 2.06936 2.10218 2.11164 2.07000 2.10130 2.11188 2.08038 2.08078 2.12202 -2.92920 1.27107 -0.82514 -1.62986 1.56440 1.30125 -2.82006 -0.82050 -2.07871 0.08317 2.08273 -2.08363 2.08481 0.02278 1.27084 -0.84390 -2.90593 -2.79117 0.35690 0.11626 -3.01886 -2.44851 0.68690 0.53377 -2.61401 3.01841 -0.08118 0.01642 -3.08318 -3.04311 0.09841 -0.02696 3.11456 0.02535 -3.11616 -0.01427 3.11648 3.12469 0.98633 -1.01952 0.97923 -1.15913 3.11820 -1.05647 3.08835 1.08250 1.14457 -3.06403 -0.95226 -3.01128 -0.93670 1.17507 -0.94801 1.12657 -3.04484 -1.05805 1.03797 3.12969 1.06857 -3.11859 -1.02687 3.09704 -1.09012 1.00160 0.05190 -3.08520 -3.14046 0.00563 -0.05107 3.08823 3.14131 -0.00257 -0.00185 -3.13175 3.09191 -0.03800 3.14076 0.00037 -0.00534 3.13745 3.13865 -0.00127 -0.00066 -3.14058 -3.14073 0.00189 -0.00034 -3.14090 -3.13953 0.00103 0.00038 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001686 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.899322e-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 1.7498 1.7499 1.7533 1.4462 1.3584 1.2184 1.4708 1.469 1.3614 1.4318 1.3939 1.3807 1.3058 1.3827 1.5311 1.089 1.0971 1.5174 1.0931 1.0903 1.5302 1.0935 1.0926 1.0951 1.0919 1.0946 1.0947 1.0924 1.4015 1.4021 1.3648 1.074 1.0781 1.3905 1.3906 1.0789 1.3903 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 22 115.632 117.3495 126.0241 115.3333 130.761 122.5993 106.158 105.5586 114.1349 108.7527 107.4341 110.4933 109.4697 106.2155 112.8976 109.7653 107.8032 108.4878 109.1872 108.6184 111.3091 109.4184 109.4909 110.5834 110.5675 105.2925 107.445 109.2697 110.0152 110.0177 110.6785 109.3847 123.5979 119.1562 117.2448 111.3474 111.3079 111.0199 107.626 107.7535 107.6058 121.1938 121.2509 117.4897 105.431 122.376 132.1371 112.0088 120.9674 127.0239 118.9057 119.188 121.9058 119.0982 119.0499 121.8518 110.8218 121.4723 127.7025 118.5675 120.444 120.9884 118.6037 120.395 121.0012 119.199 119.2204 121.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -167.8118 72.8495 -47.2537 -93.3871 89.6301 74.545 -161.5887 -47.0239 -119.1048 4.7615 119.3263 -119.3833 119.4487 1.3036 72.8074 -48.3606 -166.5057 -159.9201 20.451 6.6703 -172.9585 -140.3203 39.3257 30.5606 -149.7934 172.9436 -4.6412 0.9342 -176.6506 -174.3553 5.6351 -1.535 178.4554 1.4442 -178.5455 -0.8137 178.5669 179.027 56.5042 -58.4203 56.1021 -66.4207 178.6548 -60.5343 176.9429 62.0184 65.5867 -175.5543 -54.5512 -172.5231 -53.6641 67.339 -54.3075 64.5514 -174.4455 -60.6146 59.4785 179.3253 61.2344 -178.6725 -58.8257 177.455 -62.452 57.3949 2.974 -176.7675 -179.9337 0.3249 -2.9319 176.9399 179.9775 -0.1507 -0.1042 -179.4365 177.1448 -2.1875 179.954 0.0208 -0.3052 179.7616 179.8362 -0.0699 -0.0356 -179.9418 -179.9509 0.1065 -0.0181 -179.9607 -179.8829 0.0597 0.0226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2420.0715982995 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 -0.0507780450 0.000000 5.435308 0.000000 5.421590 5.419898 0.000000 2.974703 2.981338 5.906719 0.000000 6.652352 4.050558 8.679704 4.107872 0.000000 5.672973 3.742929 8.440846 2.924768 2.274584 0.000000 7.617355 3.768077 9.121876 4.679733 2.287890 2.385022 0.000000 9.743351 5.207657 10.531134 6.790973 4.069866 4.587717 2.227763 0.000000 6.201136 4.410699 9.103427 3.570259 3.623005 1.470774 2.916019 4.832737 0.000000 4.635655 4.225175 8.113706 2.389443 2.685909 1.469016 3.706308 5.919476 2.511256 0.000000 5.631025 4.111566 8.331240 3.199307 4.701382 2.519738 3.879593 5.686198 1.531122 3.219575 0.000000 3.559534 3.501240 6.702092 1.446167 3.105129 2.488959 4.320241 6.488875 3.596253 1.517351 3.828596 0.000000 6.529533 3.633860 8.637433 3.725109 1.218398 1.361419 1.431819 3.578375 2.524260 2.392270 3.613451 3.070976 0.000000 6.734272 5.402962 9.429024 4.618790 6.041036 3.858547 4.903676 6.368777 2.527564 4.591394 1.530176 5.314458 4.890412 0.000000 2.719655 2.722945 4.549482 1.358369 4.887666 4.091862 5.453013 7.398749 4.772093 3.640673 4.225846 2.374057 4.639816 5.569276 0.000000 7.855446 3.506087 8.902979 4.888087 3.548659 3.065072 1.393872 2.261882 3.097308 4.466981 3.584246 4.934301 2.568869 4.382391 5.520807 0.000000 8.872761 4.807003 10.113873 5.974609 2.832445 3.617432 1.380746 1.305808 4.135349 4.838030 5.196014 5.468724 2.467144 6.086609 6.683846 2.218222 0.000000 1.749755 4.011953 4.005360 2.404449 6.075176 5.303528 6.826910 8.793742 5.936346 4.596107 5.294943 3.265774 5.929665 6.520290 1.401491 6.916401 8.050134 0.000000 4.010155 1.749947 4.005886 2.405622 4.960478 4.482438 5.221144 6.885139 5.180671 4.415747 4.635833 3.235414 4.707646 5.947250 1.402060 5.101846 6.344738 2.396659 0.000000 9.178752 4.491535 9.814040 6.216535 4.389671 4.317180 2.194972 1.382696 4.310744 5.727585 4.838659 6.207536 3.603475 5.418217 6.763920 1.364799 2.141391 8.162339 6.192804 0.000000 2.714416 4.534224 2.717571 3.680702 7.098564 6.519666 7.793888 9.610338 7.164129 5.905533 6.441372 4.510560 7.009961 7.609427 2.440796 7.781494 8.958008 1.390469 2.784294 8.940088 0.000000 4.533257 2.712785 2.717821 3.681326 6.157454 5.862230 6.414663 7.877137 6.543993 5.763824 5.905691 4.487225 5.997201 7.119881 2.440743 6.202480 7.441485 2.783506 1.390570 7.162188 2.426946 0.000000 4.001851 4.001063 1.753283 4.153605 7.113285 6.733393 7.595712 9.184405 7.403461 6.376840 6.681798 4.987289 7.017317 7.855270 2.796200 7.453873 8.670474 2.390635 2.391126 8.480889 1.390285 1.390233 0.000000 7.223644 4.716541 9.735673 4.477329 3.798533 2.092621 2.481098 4.044566 1.089045 3.398271 2.167464 4.471501 2.623993 2.746644 5.580763 2.501697 3.525752 6.825650 5.776271 3.521735 7.986613 7.099433 8.084459 0.000000 6.401311 5.407793 9.858525 4.096667 4.131300 2.081720 3.744672 5.595348 1.097057 2.656780 2.160463 3.978763 3.193356 2.769095 5.401107 4.086238 4.824597 6.426926 6.008779 5.210314 7.732363 7.384447 8.128822 1.748376 0.000000 5.252322 5.000075 8.814584 3.330575 2.485844 2.106846 3.998329 6.103146 3.226156 1.093059 4.193289 2.132838 2.598527 5.484576 4.476160 5.010055 4.899677 5.337048 5.226751 6.152870 6.617413 6.526557 7.111033 3.960770 3.171471 0.000000 4.413206 4.876850 8.449529 2.576549 3.726080 2.079949 4.461626 6.656616 2.492693 1.090303 2.966203 2.139756 3.280811 4.150704 3.913882 5.057371 5.642689 4.690433 4.886410 6.352278 6.065843 6.220326 6.699314 3.523379 2.306774 1.773278 0.000000 5.666567 3.231904 7.616262 3.063610 4.632689 2.750929 3.615216 5.300141 2.157190 3.585309 1.093536 3.859336 3.554107 2.171135 3.818309 3.062103 4.941007 4.996964 3.924581 4.311164 5.996783 5.127072 6.031148 2.538219 3.061542 4.596632 3.597568 0.000000 4.645449 4.225878 7.837634 2.557532 4.933713 2.765821 4.580590 6.554019 2.157429 2.934508 1.092611 3.339829 4.011119 2.170241 3.628370 4.451654 5.937155 4.513803 4.326255 5.766528 5.726561 5.579205 6.158936 3.063809 2.498934 3.968655 2.459786 1.737778 0.000000 3.055912 4.415299 6.779689 2.082253 3.847662 3.425851 5.333732 7.494372 4.478982 2.153843 4.688999 1.095050 4.011849 6.106688 2.749293 6.017256 6.416741 3.180625 3.818208 7.278893 4.415962 4.899570 5.124027 5.413087 4.671970 2.425196 2.504667 4.821209 4.034736 0.000000 4.243313 3.029065 6.477059 2.089151 2.559181 2.719278 3.961850 5.990497 4.030284 2.159788 4.381783 1.091892 2.790483 5.909386 2.577372 4.652056 4.973938 3.590120 2.996744 5.815388 4.624041 4.172428 4.841061 4.719660 4.575381 2.522421 3.051424 4.199783 4.094506 1.784678 0.000000 7.686158 5.634728 10.006351 5.353520 6.176343 4.168898 4.678008 5.804888 2.796868 5.164493 2.181537 5.958938 4.970556 1.094627 6.265369 3.985209 5.711811 7.327475 6.451487 4.812502 8.368003 7.604352 8.472110 2.568911 3.147075 5.987619 4.878875 2.536405 3.085017 6.841254 6.412319 0.000000 6.962184 6.271267 10.189056 5.079777 6.401175 4.171645 5.462498 6.977500 2.787360 4.723052 2.181110 5.630026 5.304499 1.094715 6.155678 5.142056 6.596495 7.009288 6.713827 6.163906 8.182584 7.929273 8.574355 3.085299 2.578858 5.504406 4.093371 3.085952 2.542852 6.302069 6.341392 1.767004 0.000000 6.669376 5.608115 9.127376 4.853156 6.852201 4.682469 5.729225 7.150306 3.482253 5.290485 2.175767 5.785824 5.723123 1.092409 5.614298 5.065171 6.945150 6.430759 5.966025 6.079923 7.407194 7.004441 7.646027 3.760463 3.766721 6.261134 4.803462 2.515331 2.505814 6.529794 6.406650 1.766581 1.764988 0.000000 7.196527 3.019761 8.262329 4.289889 3.984531 2.974298 2.167813 3.316687 2.785139 4.287715 2.819739 4.629826 2.910317 3.622922 4.878180 1.073954 3.243552 6.243380 4.488718 2.232217 7.096029 5.593933 6.799157 2.412591 3.854589 5.031806 4.734486 2.113278 3.679496 5.720668 4.495740 3.333787 4.507462 4.169444 0.000000 9.165992 5.456990 10.596542 6.384374 2.668652 3.965711 2.144883 2.136045 4.674731 4.977077 5.891083 5.647772 2.723484 6.844800 7.125717 3.243331 1.078062 8.439291 6.875993 3.196382 9.373033 7.974388 9.147102 4.171057 5.207055 4.799458 5.838503 5.742689 6.534978 6.483060 5.104469 6.540261 7.246125 7.754716 4.220691 0.000000 9.858077 4.998857 10.130113 6.935149 5.442988 5.243507 3.250570 2.152577 5.071157 6.661318 5.379471 7.081906 4.634435 5.753243 7.385687 2.197216 3.164850 8.764374 6.705505 1.078907 9.453734 7.558261 8.899018 4.246199 5.979674 7.158109 7.223733 4.767604 6.350339 8.168368 6.705847 5.027578 6.565306 6.291729 2.745918 4.183597 0.000000 2.854294 5.615023 2.866428 4.552242 8.035158 7.440644 8.826523 10.676078 8.061022 6.708141 7.307989 5.323684 7.985870 8.414028 3.417166 8.838500 9.996832 2.150460 3.865092 10.011644 1.080801 3.407412 2.155995 8.930055 8.551444 7.371423 6.779230 6.935438 6.512206 5.056916 5.510352 9.230103 8.921129 8.154393 8.139038 10.381277 10.525367 0.000000 5.614079 2.850477 2.867106 4.553018 6.514862 6.397562 6.569744 7.761440 7.064438 6.485766 6.455905 5.288458 6.357421 7.616432 3.417024 6.242543 7.472681 3.864325 2.150055 7.033859 3.407527 1.080824 2.156101 7.484283 7.987493 7.226208 7.022875 5.562976 6.281214 5.792924 4.829011 7.972948 8.505793 7.496804 5.696283 8.046841 7.322029 4.302813 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227650 0.1174677 0.1018839 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= 1.14D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.75D-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= 636 636 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88593113707 -2276.88593114 1 2.269956179415e+03 -1.020781644895e+04 3.240953518141e+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. 12043 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= 780000000 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 76.63% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 2.58D+02 5.74D+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= 5.91D+01 1.34D+00. 117 vectors produced by pass 2 Test12= 5.11D-14 1.00D-09 XBig12= 6.00D-01 7.33D-02. 117 vectors produced by pass 3 Test12= 5.11D-14 1.00D-09 XBig12= 3.40D-03 6.49D-03. 117 vectors produced by pass 4 Test12= 5.11D-14 1.00D-09 XBig12= 1.21D-05 5.14D-04. 107 vectors produced by pass 5 Test12= 5.11D-14 1.00D-09 XBig12= 2.19D-08 2.10D-05. 54 vectors produced by pass 6 Test12= 5.11D-14 1.00D-09 XBig12= 3.77D-11 4.95D-07. 4 vectors produced by pass 7 Test12= 5.11D-14 1.00D-09 XBig12= 5.83D-14 2.24D-08. 1 vectors produced by pass 8 Test12= 5.11D-14 1.00D-09 XBig12= 2.91D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 751 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.966 -12.853 249.570 -2.204 -11.221 190.361 388.039 -25.324 389.231 -4.172 -22.414 299.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104358.700S Thu Dec 9 12:49:10 2021 -9.11612363e-01 1.55279361e+00 7.56169926e-01 2.88966400e+02 -1.28528868e+01 2.49570342e+02 -2.20391188e+00 -1.12212591e+01 1.90360504e+02 -4.1225 -1.3606 -0.0008 0.0005 0.0009 1.9901 20.5349 23.9927 30.6388 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 20.5246 23.9873 30.6379 46.9494 58.2484 62.7936 71.8858 87.7608 129.8911 132.5793 139.9019 160.8394 181.8628 191.9880 196.8271 205.7391 215.7430 234.8502 253.8433 293.5450 301.7385 318.4256 347.2211 373.8969 380.9805 404.1953 425.8846 436.3998 450.6803 523.5293 533.5262 555.1775 581.4223 592.5958 629.6661 665.7899 704.2063 728.7264 741.0347 766.8433 768.6862 777.1352 801.9587 839.5134 842.8836 863.6758 872.9959 881.1251 883.6501 893.9433 914.5222 915.4339 924.6186 998.1750 1026.2013 1042.5433 1054.6933 1091.6297 1099.7548 1106.7642 1124.9033 1129.3072 1145.8200 1156.8296 1214.0987 1223.9287 1224.7850 1264.6088 1273.8386 1282.6266 1284.1164 1291.4795 1306.3413 1327.8246 1341.5321 1348.9260 1386.5420 1391.9444 1408.4921 1415.6362 1418.4458 1421.7019 1447.2049 1477.4025 1481.4917 1497.8583 1503.0341 1503.7591 1511.0568 1516.6955 1522.0959 1552.2549 1581.0258 1607.0849 1735.7324 3007.2120 3018.3976 3031.6669 3048.5249 3055.7641 3065.6390 3089.2640 3094.1246 3094.2351 3115.2560 3118.4591 3217.9173 3218.0691 3238.6649 3261.5868 3298.6546 11.4331 7.3290 7.7865 9.7483 4.8908 4.5003 5.2330 4.8493 3.2653 6.8445 2.5152 5.0881 7.3512 17.9778 4.4358 5.4578 4.4084 2.1210 1.9119 7.9676 3.1668 3.5709 4.2333 25.9568 7.2023 4.0700 3.0199 8.2478 4.8622 5.0244 4.5028 3.5818 6.8440 3.6352 4.3540 3.4591 4.5047 4.6985 1.2097 1.4095 3.2764 7.6440 11.1061 3.6988 1.4851 2.3262 1.4419 1.3553 1.3632 1.5546 3.6574 3.6382 2.1238 2.9718 3.7235 2.9272 3.1854 1.6750 2.5376 1.9799 1.9786 1.8343 3.5882 2.1651 2.5825 2.1173 1.5564 1.4492 1.5631 2.4773 8.6494 2.0064 2.8782 1.4524 1.3251 1.2038 2.3820 1.5506 3.2577 1.5844 1.3635 1.2666 1.9057 2.4677 1.2657 1.0494 1.1050 2.6798 1.1507 1.1143 1.1191 4.6351 8.8071 6.8604 10.4180 1.0728 1.0373 1.0615 1.0633 1.0624 1.0994 1.1005 1.1050 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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/CONF287/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 CONF287 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 2420.0715982995 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 -0.0507780450 0.000000 5.435308 0.000000 5.421590 5.419898 0.000000 2.974703 2.981338 5.906719 0.000000 6.652352 4.050558 8.679704 4.107872 0.000000 5.672973 3.742929 8.440846 2.924768 2.274584 0.000000 7.617355 3.768077 9.121876 4.679733 2.287890 2.385022 0.000000 9.743351 5.207657 10.531134 6.790973 4.069866 4.587717 2.227763 0.000000 6.201136 4.410699 9.103427 3.570259 3.623005 1.470774 2.916019 4.832737 0.000000 4.635655 4.225175 8.113706 2.389443 2.685909 1.469016 3.706308 5.919476 2.511256 0.000000 5.631025 4.111566 8.331240 3.199307 4.701382 2.519738 3.879593 5.686198 1.531122 3.219575 0.000000 3.559534 3.501240 6.702092 1.446167 3.105129 2.488959 4.320241 6.488875 3.596253 1.517351 3.828596 0.000000 6.529533 3.633860 8.637433 3.725109 1.218398 1.361419 1.431819 3.578375 2.524260 2.392270 3.613451 3.070976 0.000000 6.734272 5.402962 9.429024 4.618790 6.041036 3.858547 4.903676 6.368777 2.527564 4.591394 1.530176 5.314458 4.890412 0.000000 2.719655 2.722945 4.549482 1.358369 4.887666 4.091862 5.453013 7.398749 4.772093 3.640673 4.225846 2.374057 4.639816 5.569276 0.000000 7.855446 3.506087 8.902979 4.888087 3.548659 3.065072 1.393872 2.261882 3.097308 4.466981 3.584246 4.934301 2.568869 4.382391 5.520807 0.000000 8.872761 4.807003 10.113873 5.974609 2.832445 3.617432 1.380746 1.305808 4.135349 4.838030 5.196014 5.468724 2.467144 6.086609 6.683846 2.218222 0.000000 1.749755 4.011953 4.005360 2.404449 6.075176 5.303528 6.826910 8.793742 5.936346 4.596107 5.294943 3.265774 5.929665 6.520290 1.401491 6.916401 8.050134 0.000000 4.010155 1.749947 4.005886 2.405622 4.960478 4.482438 5.221144 6.885139 5.180671 4.415747 4.635833 3.235414 4.707646 5.947250 1.402060 5.101846 6.344738 2.396659 0.000000 9.178752 4.491535 9.814040 6.216535 4.389671 4.317180 2.194972 1.382696 4.310744 5.727585 4.838659 6.207536 3.603475 5.418217 6.763920 1.364799 2.141391 8.162339 6.192804 0.000000 2.714416 4.534224 2.717571 3.680702 7.098564 6.519666 7.793888 9.610338 7.164129 5.905533 6.441372 4.510560 7.009961 7.609427 2.440796 7.781494 8.958008 1.390469 2.784294 8.940088 0.000000 4.533257 2.712785 2.717821 3.681326 6.157454 5.862230 6.414663 7.877137 6.543993 5.763824 5.905691 4.487225 5.997201 7.119881 2.440743 6.202480 7.441485 2.783506 1.390570 7.162188 2.426946 0.000000 4.001851 4.001063 1.753283 4.153605 7.113285 6.733393 7.595712 9.184405 7.403461 6.376840 6.681798 4.987289 7.017317 7.855270 2.796200 7.453873 8.670474 2.390635 2.391126 8.480889 1.390285 1.390233 0.000000 7.223644 4.716541 9.735673 4.477329 3.798533 2.092621 2.481098 4.044566 1.089045 3.398271 2.167464 4.471501 2.623993 2.746644 5.580763 2.501697 3.525752 6.825650 5.776271 3.521735 7.986613 7.099433 8.084459 0.000000 6.401311 5.407793 9.858525 4.096667 4.131300 2.081720 3.744672 5.595348 1.097057 2.656780 2.160463 3.978763 3.193356 2.769095 5.401107 4.086238 4.824597 6.426926 6.008779 5.210314 7.732363 7.384447 8.128822 1.748376 0.000000 5.252322 5.000075 8.814584 3.330575 2.485844 2.106846 3.998329 6.103146 3.226156 1.093059 4.193289 2.132838 2.598527 5.484576 4.476160 5.010055 4.899677 5.337048 5.226751 6.152870 6.617413 6.526557 7.111033 3.960770 3.171471 0.000000 4.413206 4.876850 8.449529 2.576549 3.726080 2.079949 4.461626 6.656616 2.492693 1.090303 2.966203 2.139756 3.280811 4.150704 3.913882 5.057371 5.642689 4.690433 4.886410 6.352278 6.065843 6.220326 6.699314 3.523379 2.306774 1.773278 0.000000 5.666567 3.231904 7.616262 3.063610 4.632689 2.750929 3.615216 5.300141 2.157190 3.585309 1.093536 3.859336 3.554107 2.171135 3.818309 3.062103 4.941007 4.996964 3.924581 4.311164 5.996783 5.127072 6.031148 2.538219 3.061542 4.596632 3.597568 0.000000 4.645449 4.225878 7.837634 2.557532 4.933713 2.765821 4.580590 6.554019 2.157429 2.934508 1.092611 3.339829 4.011119 2.170241 3.628370 4.451654 5.937155 4.513803 4.326255 5.766528 5.726561 5.579205 6.158936 3.063809 2.498934 3.968655 2.459786 1.737778 0.000000 3.055912 4.415299 6.779689 2.082253 3.847662 3.425851 5.333732 7.494372 4.478982 2.153843 4.688999 1.095050 4.011849 6.106688 2.749293 6.017256 6.416741 3.180625 3.818208 7.278893 4.415962 4.899570 5.124027 5.413087 4.671970 2.425196 2.504667 4.821209 4.034736 0.000000 4.243313 3.029065 6.477059 2.089151 2.559181 2.719278 3.961850 5.990497 4.030284 2.159788 4.381783 1.091892 2.790483 5.909386 2.577372 4.652056 4.973938 3.590120 2.996744 5.815388 4.624041 4.172428 4.841061 4.719660 4.575381 2.522421 3.051424 4.199783 4.094506 1.784678 0.000000 7.686158 5.634728 10.006351 5.353520 6.176343 4.168898 4.678008 5.804888 2.796868 5.164493 2.181537 5.958938 4.970556 1.094627 6.265369 3.985209 5.711811 7.327475 6.451487 4.812502 8.368003 7.604352 8.472110 2.568911 3.147075 5.987619 4.878875 2.536405 3.085017 6.841254 6.412319 0.000000 6.962184 6.271267 10.189056 5.079777 6.401175 4.171645 5.462498 6.977500 2.787360 4.723052 2.181110 5.630026 5.304499 1.094715 6.155678 5.142056 6.596495 7.009288 6.713827 6.163906 8.182584 7.929273 8.574355 3.085299 2.578858 5.504406 4.093371 3.085952 2.542852 6.302069 6.341392 1.767004 0.000000 6.669376 5.608115 9.127376 4.853156 6.852201 4.682469 5.729225 7.150306 3.482253 5.290485 2.175767 5.785824 5.723123 1.092409 5.614298 5.065171 6.945150 6.430759 5.966025 6.079923 7.407194 7.004441 7.646027 3.760463 3.766721 6.261134 4.803462 2.515331 2.505814 6.529794 6.406650 1.766581 1.764988 0.000000 7.196527 3.019761 8.262329 4.289889 3.984531 2.974298 2.167813 3.316687 2.785139 4.287715 2.819739 4.629826 2.910317 3.622922 4.878180 1.073954 3.243552 6.243380 4.488718 2.232217 7.096029 5.593933 6.799157 2.412591 3.854589 5.031806 4.734486 2.113278 3.679496 5.720668 4.495740 3.333787 4.507462 4.169444 0.000000 9.165992 5.456990 10.596542 6.384374 2.668652 3.965711 2.144883 2.136045 4.674731 4.977077 5.891083 5.647772 2.723484 6.844800 7.125717 3.243331 1.078062 8.439291 6.875993 3.196382 9.373033 7.974388 9.147102 4.171057 5.207055 4.799458 5.838503 5.742689 6.534978 6.483060 5.104469 6.540261 7.246125 7.754716 4.220691 0.000000 9.858077 4.998857 10.130113 6.935149 5.442988 5.243507 3.250570 2.152577 5.071157 6.661318 5.379471 7.081906 4.634435 5.753243 7.385687 2.197216 3.164850 8.764374 6.705505 1.078907 9.453734 7.558261 8.899018 4.246199 5.979674 7.158109 7.223733 4.767604 6.350339 8.168368 6.705847 5.027578 6.565306 6.291729 2.745918 4.183597 0.000000 2.854294 5.615023 2.866428 4.552242 8.035158 7.440644 8.826523 10.676078 8.061022 6.708141 7.307989 5.323684 7.985870 8.414028 3.417166 8.838500 9.996832 2.150460 3.865092 10.011644 1.080801 3.407412 2.155995 8.930055 8.551444 7.371423 6.779230 6.935438 6.512206 5.056916 5.510352 9.230103 8.921129 8.154393 8.139038 10.381277 10.525367 0.000000 5.614079 2.850477 2.867106 4.553018 6.514862 6.397562 6.569744 7.761440 7.064438 6.485766 6.455905 5.288458 6.357421 7.616432 3.417024 6.242543 7.472681 3.864325 2.150055 7.033859 3.407527 1.080824 2.156101 7.484283 7.987493 7.226208 7.022875 5.562976 6.281214 5.792924 4.829011 7.972948 8.505793 7.496804 5.696283 8.046841 7.322029 4.302813 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227650 0.1174677 0.1018839 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= 1.14D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.75D-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= 636 636 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88593113705 -2276.88593114 1 2.269956179514e+03 -1.020781644955e+04 3.240953518642e+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. PT769.800S Thu Dec 9 12:49:43 2021 GINC-BELVIS7 PAULAPLA 09-Dec-2021 0 Wavefunction prochloraz CONF287 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8859311 RMSD=4.594e-09 Dipole=0.4327421,-1.3879134,1.3040042 Quadrupole=-0.9001921,1.4961453,-0.5959532,11.019485,-8.9626166,6.4773851 PG=C01 [X(C15H16Cl3N3O2)] 0 2.3072939406 -3.4160203327 0.7391545366 0 0.4298106704 1.589832381 -0.2401684662 0 5.7642787593 0.720636941 0.1638631538 0 0.2270054236 -1.3283976535 0.3353134105 0 -2.4427485048 -0.1063883215 -2.5376153268 0 -2.5442463993 -0.6805706329 -0.339037449 0 -3.2397740446 1.4742595577 -1.0882213212 0 -4.277286968 3.3903276497 -1.5520922298 0 -3.2080189703 -0.5907837503 0.9703589994 0 -1.8568479973 -1.9379143098 -0.6624252086 0 -2.2463293566 -0.418602355 2.1492746039 0 -0.3716534108 -1.7517326887 -0.9111989615 0 -2.7157898989 0.1750124424 -1.3840316443 0 -3.0044948349 -0.3084872018 3.473849766 0 1.5010711391 -0.8654834745 0.247943822 0 -2.9890928765 2.3353454677 -0.0211842852 0 -4.0090042284 2.1881219964 -1.9855197038 0 2.5974489594 -1.7151723035 0.4483503063 0 1.7676939034 0.4913200027 0.0160601584 0 -3.636023115 3.4962716825 -0.3316803836 0 3.9055830669 -1.2442529487 0.4277788941 0 3.06561416 0.9895302754 -0.0135027239 0 4.121334081 0.1092542626 0.1946247137 0 -3.9275778901 0.2262202517 0.9428306476 0 -3.7923928831 -1.5092394155 1.106298288 0 -2.3042259718 -2.3850875684 -1.5538667513 0 -1.9969007918 -2.6197915808 0.1767346189 0 -1.6263835135 0.4673662827 1.9863393175 0 -1.5477387499 -1.2582933037 2.1755146552 0 0.0777431596 -2.6999796516 -1.2242569059 0 -0.2014343923 -0.9978906526 -1.6825459425 0 -3.6758689705 0.5560629732 3.4780130824 0 -3.6113529285 -1.2003417664 3.6601803665 0 -2.3136051612 -0.1977573382 4.3127590967 0 -2.3636749107 2.0582358905 0.8067286638 0 -4.3212282732 1.7502002388 -2.9198425163 0 -3.6709515915 4.4069498641 0.245802595 0 4.7335014798 -1.9200340778 0.5890267885 0 3.244091853 2.0402258035 -0.1934039875 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/CONF287/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 CONF287 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 2420.0715982995 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 -0.0507780450 0.000000 5.435308 0.000000 5.421590 5.419898 0.000000 2.974703 2.981338 5.906719 0.000000 6.652352 4.050558 8.679704 4.107872 0.000000 5.672973 3.742929 8.440846 2.924768 2.274584 0.000000 7.617355 3.768077 9.121876 4.679733 2.287890 2.385022 0.000000 9.743351 5.207657 10.531134 6.790973 4.069866 4.587717 2.227763 0.000000 6.201136 4.410699 9.103427 3.570259 3.623005 1.470774 2.916019 4.832737 0.000000 4.635655 4.225175 8.113706 2.389443 2.685909 1.469016 3.706308 5.919476 2.511256 0.000000 5.631025 4.111566 8.331240 3.199307 4.701382 2.519738 3.879593 5.686198 1.531122 3.219575 0.000000 3.559534 3.501240 6.702092 1.446167 3.105129 2.488959 4.320241 6.488875 3.596253 1.517351 3.828596 0.000000 6.529533 3.633860 8.637433 3.725109 1.218398 1.361419 1.431819 3.578375 2.524260 2.392270 3.613451 3.070976 0.000000 6.734272 5.402962 9.429024 4.618790 6.041036 3.858547 4.903676 6.368777 2.527564 4.591394 1.530176 5.314458 4.890412 0.000000 2.719655 2.722945 4.549482 1.358369 4.887666 4.091862 5.453013 7.398749 4.772093 3.640673 4.225846 2.374057 4.639816 5.569276 0.000000 7.855446 3.506087 8.902979 4.888087 3.548659 3.065072 1.393872 2.261882 3.097308 4.466981 3.584246 4.934301 2.568869 4.382391 5.520807 0.000000 8.872761 4.807003 10.113873 5.974609 2.832445 3.617432 1.380746 1.305808 4.135349 4.838030 5.196014 5.468724 2.467144 6.086609 6.683846 2.218222 0.000000 1.749755 4.011953 4.005360 2.404449 6.075176 5.303528 6.826910 8.793742 5.936346 4.596107 5.294943 3.265774 5.929665 6.520290 1.401491 6.916401 8.050134 0.000000 4.010155 1.749947 4.005886 2.405622 4.960478 4.482438 5.221144 6.885139 5.180671 4.415747 4.635833 3.235414 4.707646 5.947250 1.402060 5.101846 6.344738 2.396659 0.000000 9.178752 4.491535 9.814040 6.216535 4.389671 4.317180 2.194972 1.382696 4.310744 5.727585 4.838659 6.207536 3.603475 5.418217 6.763920 1.364799 2.141391 8.162339 6.192804 0.000000 2.714416 4.534224 2.717571 3.680702 7.098564 6.519666 7.793888 9.610338 7.164129 5.905533 6.441372 4.510560 7.009961 7.609427 2.440796 7.781494 8.958008 1.390469 2.784294 8.940088 0.000000 4.533257 2.712785 2.717821 3.681326 6.157454 5.862230 6.414663 7.877137 6.543993 5.763824 5.905691 4.487225 5.997201 7.119881 2.440743 6.202480 7.441485 2.783506 1.390570 7.162188 2.426946 0.000000 4.001851 4.001063 1.753283 4.153605 7.113285 6.733393 7.595712 9.184405 7.403461 6.376840 6.681798 4.987289 7.017317 7.855270 2.796200 7.453873 8.670474 2.390635 2.391126 8.480889 1.390285 1.390233 0.000000 7.223644 4.716541 9.735673 4.477329 3.798533 2.092621 2.481098 4.044566 1.089045 3.398271 2.167464 4.471501 2.623993 2.746644 5.580763 2.501697 3.525752 6.825650 5.776271 3.521735 7.986613 7.099433 8.084459 0.000000 6.401311 5.407793 9.858525 4.096667 4.131300 2.081720 3.744672 5.595348 1.097057 2.656780 2.160463 3.978763 3.193356 2.769095 5.401107 4.086238 4.824597 6.426926 6.008779 5.210314 7.732363 7.384447 8.128822 1.748376 0.000000 5.252322 5.000075 8.814584 3.330575 2.485844 2.106846 3.998329 6.103146 3.226156 1.093059 4.193289 2.132838 2.598527 5.484576 4.476160 5.010055 4.899677 5.337048 5.226751 6.152870 6.617413 6.526557 7.111033 3.960770 3.171471 0.000000 4.413206 4.876850 8.449529 2.576549 3.726080 2.079949 4.461626 6.656616 2.492693 1.090303 2.966203 2.139756 3.280811 4.150704 3.913882 5.057371 5.642689 4.690433 4.886410 6.352278 6.065843 6.220326 6.699314 3.523379 2.306774 1.773278 0.000000 5.666567 3.231904 7.616262 3.063610 4.632689 2.750929 3.615216 5.300141 2.157190 3.585309 1.093536 3.859336 3.554107 2.171135 3.818309 3.062103 4.941007 4.996964 3.924581 4.311164 5.996783 5.127072 6.031148 2.538219 3.061542 4.596632 3.597568 0.000000 4.645449 4.225878 7.837634 2.557532 4.933713 2.765821 4.580590 6.554019 2.157429 2.934508 1.092611 3.339829 4.011119 2.170241 3.628370 4.451654 5.937155 4.513803 4.326255 5.766528 5.726561 5.579205 6.158936 3.063809 2.498934 3.968655 2.459786 1.737778 0.000000 3.055912 4.415299 6.779689 2.082253 3.847662 3.425851 5.333732 7.494372 4.478982 2.153843 4.688999 1.095050 4.011849 6.106688 2.749293 6.017256 6.416741 3.180625 3.818208 7.278893 4.415962 4.899570 5.124027 5.413087 4.671970 2.425196 2.504667 4.821209 4.034736 0.000000 4.243313 3.029065 6.477059 2.089151 2.559181 2.719278 3.961850 5.990497 4.030284 2.159788 4.381783 1.091892 2.790483 5.909386 2.577372 4.652056 4.973938 3.590120 2.996744 5.815388 4.624041 4.172428 4.841061 4.719660 4.575381 2.522421 3.051424 4.199783 4.094506 1.784678 0.000000 7.686158 5.634728 10.006351 5.353520 6.176343 4.168898 4.678008 5.804888 2.796868 5.164493 2.181537 5.958938 4.970556 1.094627 6.265369 3.985209 5.711811 7.327475 6.451487 4.812502 8.368003 7.604352 8.472110 2.568911 3.147075 5.987619 4.878875 2.536405 3.085017 6.841254 6.412319 0.000000 6.962184 6.271267 10.189056 5.079777 6.401175 4.171645 5.462498 6.977500 2.787360 4.723052 2.181110 5.630026 5.304499 1.094715 6.155678 5.142056 6.596495 7.009288 6.713827 6.163906 8.182584 7.929273 8.574355 3.085299 2.578858 5.504406 4.093371 3.085952 2.542852 6.302069 6.341392 1.767004 0.000000 6.669376 5.608115 9.127376 4.853156 6.852201 4.682469 5.729225 7.150306 3.482253 5.290485 2.175767 5.785824 5.723123 1.092409 5.614298 5.065171 6.945150 6.430759 5.966025 6.079923 7.407194 7.004441 7.646027 3.760463 3.766721 6.261134 4.803462 2.515331 2.505814 6.529794 6.406650 1.766581 1.764988 0.000000 7.196527 3.019761 8.262329 4.289889 3.984531 2.974298 2.167813 3.316687 2.785139 4.287715 2.819739 4.629826 2.910317 3.622922 4.878180 1.073954 3.243552 6.243380 4.488718 2.232217 7.096029 5.593933 6.799157 2.412591 3.854589 5.031806 4.734486 2.113278 3.679496 5.720668 4.495740 3.333787 4.507462 4.169444 0.000000 9.165992 5.456990 10.596542 6.384374 2.668652 3.965711 2.144883 2.136045 4.674731 4.977077 5.891083 5.647772 2.723484 6.844800 7.125717 3.243331 1.078062 8.439291 6.875993 3.196382 9.373033 7.974388 9.147102 4.171057 5.207055 4.799458 5.838503 5.742689 6.534978 6.483060 5.104469 6.540261 7.246125 7.754716 4.220691 0.000000 9.858077 4.998857 10.130113 6.935149 5.442988 5.243507 3.250570 2.152577 5.071157 6.661318 5.379471 7.081906 4.634435 5.753243 7.385687 2.197216 3.164850 8.764374 6.705505 1.078907 9.453734 7.558261 8.899018 4.246199 5.979674 7.158109 7.223733 4.767604 6.350339 8.168368 6.705847 5.027578 6.565306 6.291729 2.745918 4.183597 0.000000 2.854294 5.615023 2.866428 4.552242 8.035158 7.440644 8.826523 10.676078 8.061022 6.708141 7.307989 5.323684 7.985870 8.414028 3.417166 8.838500 9.996832 2.150460 3.865092 10.011644 1.080801 3.407412 2.155995 8.930055 8.551444 7.371423 6.779230 6.935438 6.512206 5.056916 5.510352 9.230103 8.921129 8.154393 8.139038 10.381277 10.525367 0.000000 5.614079 2.850477 2.867106 4.553018 6.514862 6.397562 6.569744 7.761440 7.064438 6.485766 6.455905 5.288458 6.357421 7.616432 3.417024 6.242543 7.472681 3.864325 2.150055 7.033859 3.407527 1.080824 2.156101 7.484283 7.987493 7.226208 7.022875 5.562976 6.281214 5.792924 4.829011 7.972948 8.505793 7.496804 5.696283 8.046841 7.322029 4.302813 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227650 0.1174677 0.1018839 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= 1.14D-06 NBF= 626 NBsUse= 624 1.00D-06 EigRej= 8.75D-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= 636 636 636 636 636 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.88593113705 -2276.88593114 1 2.269956179514e+03 -1.020781644955e+04 3.240953518642e+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 4.7591 260.52 0.0018 0.000 97 98 0.69787 -2276.71103681 2 Singlet-A 4.8151 257.49 0.0117 0.000 94 99 0.38394 95 98 -0.18863 96 98 0.54498 97 98 0.10715 3 Singlet-A 4.9556 250.19 0.0008 0.000 97 99 0.70257 4 Singlet-A 5.2311 237.01 0.0809 0.000 97 100 0.59117 97 101 -0.33936 5 Singlet-A 5.3062 233.66 0.0005 0.000 95 98 0.51856 95 100 0.11922 96 98 0.21944 96 100 -0.34675 96 101 -0.11541 97 101 0.11905 6 Singlet-A 5.3121 233.40 0.0008 0.000 95 98 0.37566 95 100 -0.17052 96 98 0.15182 96 100 0.49575 96 101 0.16497 97 101 -0.12946 7 Singlet-A 5.3421 232.09 0.0080 0.000 96 99 0.14213 96 100 0.16378 97 100 0.34913 97 101 0.52865 8 Singlet-A 5.3933 229.89 0.0374 0.000 94 98 -0.32379 95 99 0.16058 96 99 0.56955 97 100 -0.11173 97 101 -0.12534 9 Singlet-A 5.5033 225.29 0.0002 0.000 94 98 0.29559 95 99 0.63395 10 Singlet-A 5.5857 221.97 0.0004 0.000 94 100 0.65504 94 101 0.21668 PT47634.800S Thu Dec 9 13:22:50 2021 GINC-BELVIS7 PAULAPLA 09-Dec-2021 0 Electronic spectrum prochloraz CONF287 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.8859311 RMSD=3.317e-09 PG=C01[X(C15H16Cl3N3O2)] 0 2.3072939406 -3.4160203327 0.7391545366 0 0.4298106704 1.589832381 -0.2401684662 0 5.7642787593 0.720636941 0.1638631538 0 0.2270054236 -1.3283976535 0.3353134105 0 -2.4427485048 -0.1063883215 -2.5376153268 0 -2.5442463993 -0.6805706329 -0.339037449 0 -3.2397740446 1.4742595577 -1.0882213212 0 -4.277286968 3.3903276497 -1.5520922298 0 -3.2080189703 -0.5907837503 0.9703589994 0 -1.8568479973 -1.9379143098 -0.6624252086 0 -2.2463293566 -0.418602355 2.1492746039 0 -0.3716534108 -1.7517326887 -0.9111989615 0 -2.7157898989 0.1750124424 -1.3840316443 0 -3.0044948349 -0.3084872018 3.473849766 0 1.5010711391 -0.8654834745 0.247943822 0 -2.9890928765 2.3353454677 -0.0211842852 0 -4.0090042284 2.1881219964 -1.9855197038 0 2.5974489594 -1.7151723035 0.4483503063 0 1.7676939034 0.4913200027 0.0160601584 0 -3.636023115 3.4962716825 -0.3316803836 0 3.9055830669 -1.2442529487 0.4277788941 0 3.06561416 0.9895302754 -0.0135027239 0 4.121334081 0.1092542626 0.1946247137 0 -3.9275778901 0.2262202517 0.9428306476 0 -3.7923928831 -1.5092394155 1.106298288 0 -2.3042259718 -2.3850875684 -1.5538667513 0 -1.9969007918 -2.6197915808 0.1767346189 0 -1.6263835135 0.4673662827 1.9863393175 0 -1.5477387499 -1.2582933037 2.1755146552 0 0.0777431596 -2.6999796516 -1.2242569059 0 -0.2014343923 -0.9978906526 -1.6825459425 0 -3.6758689705 0.5560629732 3.4780130824 0 -3.6113529285 -1.2003417664 3.6601803665 0 -2.3136051612 -0.1977573382 4.3127590967 0 -2.3636749107 2.0582358905 0.8067286638 0 -4.3212282732 1.7502002388 -2.9198425163 0 -3.6709515915 4.4069498641 0.245802595 0 4.7335014798 -1.9200340778 0.5890267885 0 3.244091853 2.0402258035 -0.1934039875 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/CONF287/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 CONF287 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 2420.0715982995 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 -0.0507780450 0.000000 5.435308 0.000000 5.421590 5.419898 0.000000 2.974703 2.981338 5.906719 0.000000 6.652352 4.050558 8.679704 4.107872 0.000000 5.672973 3.742929 8.440846 2.924768 2.274584 0.000000 7.617355 3.768077 9.121876 4.679733 2.287890 2.385022 0.000000 9.743351 5.207657 10.531134 6.790973 4.069866 4.587717 2.227763 0.000000 6.201136 4.410699 9.103427 3.570259 3.623005 1.470774 2.916019 4.832737 0.000000 4.635655 4.225175 8.113706 2.389443 2.685909 1.469016 3.706308 5.919476 2.511256 0.000000 5.631025 4.111566 8.331240 3.199307 4.701382 2.519738 3.879593 5.686198 1.531122 3.219575 0.000000 3.559534 3.501240 6.702092 1.446167 3.105129 2.488959 4.320241 6.488875 3.596253 1.517351 3.828596 0.000000 6.529533 3.633860 8.637433 3.725109 1.218398 1.361419 1.431819 3.578375 2.524260 2.392270 3.613451 3.070976 0.000000 6.734272 5.402962 9.429024 4.618790 6.041036 3.858547 4.903676 6.368777 2.527564 4.591394 1.530176 5.314458 4.890412 0.000000 2.719655 2.722945 4.549482 1.358369 4.887666 4.091862 5.453013 7.398749 4.772093 3.640673 4.225846 2.374057 4.639816 5.569276 0.000000 7.855446 3.506087 8.902979 4.888087 3.548659 3.065072 1.393872 2.261882 3.097308 4.466981 3.584246 4.934301 2.568869 4.382391 5.520807 0.000000 8.872761 4.807003 10.113873 5.974609 2.832445 3.617432 1.380746 1.305808 4.135349 4.838030 5.196014 5.468724 2.467144 6.086609 6.683846 2.218222 0.000000 1.749755 4.011953 4.005360 2.404449 6.075176 5.303528 6.826910 8.793742 5.936346 4.596107 5.294943 3.265774 5.929665 6.520290 1.401491 6.916401 8.050134 0.000000 4.010155 1.749947 4.005886 2.405622 4.960478 4.482438 5.221144 6.885139 5.180671 4.415747 4.635833 3.235414 4.707646 5.947250 1.402060 5.101846 6.344738 2.396659 0.000000 9.178752 4.491535 9.814040 6.216535 4.389671 4.317180 2.194972 1.382696 4.310744 5.727585 4.838659 6.207536 3.603475 5.418217 6.763920 1.364799 2.141391 8.162339 6.192804 0.000000 2.714416 4.534224 2.717571 3.680702 7.098564 6.519666 7.793888 9.610338 7.164129 5.905533 6.441372 4.510560 7.009961 7.609427 2.440796 7.781494 8.958008 1.390469 2.784294 8.940088 0.000000 4.533257 2.712785 2.717821 3.681326 6.157454 5.862230 6.414663 7.877137 6.543993 5.763824 5.905691 4.487225 5.997201 7.119881 2.440743 6.202480 7.441485 2.783506 1.390570 7.162188 2.426946 0.000000 4.001851 4.001063 1.753283 4.153605 7.113285 6.733393 7.595712 9.184405 7.403461 6.376840 6.681798 4.987289 7.017317 7.855270 2.796200 7.453873 8.670474 2.390635 2.391126 8.480889 1.390285 1.390233 0.000000 7.223644 4.716541 9.735673 4.477329 3.798533 2.092621 2.481098 4.044566 1.089045 3.398271 2.167464 4.471501 2.623993 2.746644 5.580763 2.501697 3.525752 6.825650 5.776271 3.521735 7.986613 7.099433 8.084459 0.000000 6.401311 5.407793 9.858525 4.096667 4.131300 2.081720 3.744672 5.595348 1.097057 2.656780 2.160463 3.978763 3.193356 2.769095 5.401107 4.086238 4.824597 6.426926 6.008779 5.210314 7.732363 7.384447 8.128822 1.748376 0.000000 5.252322 5.000075 8.814584 3.330575 2.485844 2.106846 3.998329 6.103146 3.226156 1.093059 4.193289 2.132838 2.598527 5.484576 4.476160 5.010055 4.899677 5.337048 5.226751 6.152870 6.617413 6.526557 7.111033 3.960770 3.171471 0.000000 4.413206 4.876850 8.449529 2.576549 3.726080 2.079949 4.461626 6.656616 2.492693 1.090303 2.966203 2.139756 3.280811 4.150704 3.913882 5.057371 5.642689 4.690433 4.886410 6.352278 6.065843 6.220326 6.699314 3.523379 2.306774 1.773278 0.000000 5.666567 3.231904 7.616262 3.063610 4.632689 2.750929 3.615216 5.300141 2.157190 3.585309 1.093536 3.859336 3.554107 2.171135 3.818309 3.062103 4.941007 4.996964 3.924581 4.311164 5.996783 5.127072 6.031148 2.538219 3.061542 4.596632 3.597568 0.000000 4.645449 4.225878 7.837634 2.557532 4.933713 2.765821 4.580590 6.554019 2.157429 2.934508 1.092611 3.339829 4.011119 2.170241 3.628370 4.451654 5.937155 4.513803 4.326255 5.766528 5.726561 5.579205 6.158936 3.063809 2.498934 3.968655 2.459786 1.737778 0.000000 3.055912 4.415299 6.779689 2.082253 3.847662 3.425851 5.333732 7.494372 4.478982 2.153843 4.688999 1.095050 4.011849 6.106688 2.749293 6.017256 6.416741 3.180625 3.818208 7.278893 4.415962 4.899570 5.124027 5.413087 4.671970 2.425196 2.504667 4.821209 4.034736 0.000000 4.243313 3.029065 6.477059 2.089151 2.559181 2.719278 3.961850 5.990497 4.030284 2.159788 4.381783 1.091892 2.790483 5.909386 2.577372 4.652056 4.973938 3.590120 2.996744 5.815388 4.624041 4.172428 4.841061 4.719660 4.575381 2.522421 3.051424 4.199783 4.094506 1.784678 0.000000 7.686158 5.634728 10.006351 5.353520 6.176343 4.168898 4.678008 5.804888 2.796868 5.164493 2.181537 5.958938 4.970556 1.094627 6.265369 3.985209 5.711811 7.327475 6.451487 4.812502 8.368003 7.604352 8.472110 2.568911 3.147075 5.987619 4.878875 2.536405 3.085017 6.841254 6.412319 0.000000 6.962184 6.271267 10.189056 5.079777 6.401175 4.171645 5.462498 6.977500 2.787360 4.723052 2.181110 5.630026 5.304499 1.094715 6.155678 5.142056 6.596495 7.009288 6.713827 6.163906 8.182584 7.929273 8.574355 3.085299 2.578858 5.504406 4.093371 3.085952 2.542852 6.302069 6.341392 1.767004 0.000000 6.669376 5.608115 9.127376 4.853156 6.852201 4.682469 5.729225 7.150306 3.482253 5.290485 2.175767 5.785824 5.723123 1.092409 5.614298 5.065171 6.945150 6.430759 5.966025 6.079923 7.407194 7.004441 7.646027 3.760463 3.766721 6.261134 4.803462 2.515331 2.505814 6.529794 6.406650 1.766581 1.764988 0.000000 7.196527 3.019761 8.262329 4.289889 3.984531 2.974298 2.167813 3.316687 2.785139 4.287715 2.819739 4.629826 2.910317 3.622922 4.878180 1.073954 3.243552 6.243380 4.488718 2.232217 7.096029 5.593933 6.799157 2.412591 3.854589 5.031806 4.734486 2.113278 3.679496 5.720668 4.495740 3.333787 4.507462 4.169444 0.000000 9.165992 5.456990 10.596542 6.384374 2.668652 3.965711 2.144883 2.136045 4.674731 4.977077 5.891083 5.647772 2.723484 6.844800 7.125717 3.243331 1.078062 8.439291 6.875993 3.196382 9.373033 7.974388 9.147102 4.171057 5.207055 4.799458 5.838503 5.742689 6.534978 6.483060 5.104469 6.540261 7.246125 7.754716 4.220691 0.000000 9.858077 4.998857 10.130113 6.935149 5.442988 5.243507 3.250570 2.152577 5.071157 6.661318 5.379471 7.081906 4.634435 5.753243 7.385687 2.197216 3.164850 8.764374 6.705505 1.078907 9.453734 7.558261 8.899018 4.246199 5.979674 7.158109 7.223733 4.767604 6.350339 8.168368 6.705847 5.027578 6.565306 6.291729 2.745918 4.183597 0.000000 2.854294 5.615023 2.866428 4.552242 8.035158 7.440644 8.826523 10.676078 8.061022 6.708141 7.307989 5.323684 7.985870 8.414028 3.417166 8.838500 9.996832 2.150460 3.865092 10.011644 1.080801 3.407412 2.155995 8.930055 8.551444 7.371423 6.779230 6.935438 6.512206 5.056916 5.510352 9.230103 8.921129 8.154393 8.139038 10.381277 10.525367 0.000000 5.614079 2.850477 2.867106 4.553018 6.514862 6.397562 6.569744 7.761440 7.064438 6.485766 6.455905 5.288458 6.357421 7.616432 3.417024 6.242543 7.472681 3.864325 2.150055 7.033859 3.407527 1.080824 2.156101 7.484283 7.987493 7.226208 7.022875 5.562976 6.281214 5.792924 4.829011 7.972948 8.505793 7.496804 5.696283 8.046841 7.322029 4.302813 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3227650 0.1174677 0.1018839 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= 1.20D-06 NBF= 1065 NBsUse= 1061 1.00D-06 EigRej= 9.51D-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= 1178 1178 1178 1178 1178 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2276.89023414861 -2276.96424155419 -0.074007405578 -2276.96392090883 0.000320645357 -2276.96480227416 -0.000881365323 -2276.96483597828 -0.000033704127 -2276.96484191478 -0.000005936497 -2276.96484405271 -0.000002137934 -2276.96484409117 -0.000000038459 -2276.96484410027 -0.000000009094 -2276.96484410117 -0.000000000904 -2276.96484410125 -0.000000000078 -2276.96484410124 0.000000000005 -2276.96484410108 0.000000000166 -2276.96484410 13 2.269636085695e+03 -1.020803368176e+04 3.241411931712e+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. PT43463.900S Thu Dec 9 13:53:03 2021 GINC-BELVIS7 PAULAPLA 09-Dec-2021 0 Single Point prochloraz CONF287 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2276.9648441 RMSD=2.044e-09 Dipole=0.4013263,-1.3552407,1.3000446 Quadrupole=-0.941375,1.3570502,-0.4156752,10.832695,-8.773602,6.1730928 PG=C01 [X(C15H16Cl3N3O2)] 0 2.3072939406 -3.4160203327 0.7391545366 0 0.4298106704 1.589832381 -0.2401684662 0 5.7642787593 0.720636941 0.1638631538 0 0.2270054236 -1.3283976535 0.3353134105 0 -2.4427485048 -0.1063883215 -2.5376153268 0 -2.5442463993 -0.6805706329 -0.339037449 0 -3.2397740446 1.4742595577 -1.0882213212 0 -4.277286968 3.3903276497 -1.5520922298 0 -3.2080189703 -0.5907837503 0.9703589994 0 -1.8568479973 -1.9379143098 -0.6624252086 0 -2.2463293566 -0.418602355 2.1492746039 0 -0.3716534108 -1.7517326887 -0.9111989615 0 -2.7157898989 0.1750124424 -1.3840316443 0 -3.0044948349 -0.3084872018 3.473849766 0 1.5010711391 -0.8654834745 0.247943822 0 -2.9890928765 2.3353454677 -0.0211842852 0 -4.0090042284 2.1881219964 -1.9855197038 0 2.5974489594 -1.7151723035 0.4483503063 0 1.7676939034 0.4913200027 0.0160601584 0 -3.636023115 3.4962716825 -0.3316803836 0 3.9055830669 -1.2442529487 0.4277788941 0 3.06561416 0.9895302754 -0.0135027239 0 4.121334081 0.1092542626 0.1946247137 0 -3.9275778901 0.2262202517 0.9428306476 0 -3.7923928831 -1.5092394155 1.106298288 0 -2.3042259718 -2.3850875684 -1.5538667513 0 -1.9969007918 -2.6197915808 0.1767346189 0 -1.6263835135 0.4673662827 1.9863393175 0 -1.5477387499 -1.2582933037 2.1755146552 0 0.0777431596 -2.6999796516 -1.2242569059 0 -0.2014343923 -0.9978906526 -1.6825459425 0 -3.6758689705 0.5560629732 3.4780130824 0 -3.6113529285 -1.2003417664 3.6601803665 0 -2.3136051612 -0.1977573382 4.3127590967 0 -2.3636749107 2.0582358905 0.8067286638 0 -4.3212282732 1.7502002388 -2.9198425163 0 -3.6709515915 4.4069498641 0.245802595 0 4.7335014798 -1.9200340778 0.5890267885 0 3.244091853 2.0402258035 -0.1934039875