Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization metconazole_cis CONF12 gas EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587662/Gau-24689.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587662/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF12/opt-b #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 metconazole_cis CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7298 1.399 0.9681 1.3365 1.4481 1.3372 1.3136 1.3114 1.3446 1.5591 1.5715 1.5441 1.5313 1.5261 1.5339 1.5361 1.5291 1.0953 1.5232 1.0961 1.0919 1.093 1.0901 1.0908 1.0906 1.5026 1.0923 1.0923 1.0915 1.0917 1.0913 1.0896 1.0882 1.0919 1.3898 1.3933 1.0793 1.3872 1.0834 1.3845 1.0849 1.3841 1.0813 1.3864 1.0813 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.0527 120.8568 109.1803 129.8167 103.1429 102.7211 108.4619 114.9832 108.9118 104.9037 110.7096 108.8132 102.5247 114.5397 109.9008 112.4539 109.4868 107.8234 106.3599 114.6588 108.4985 113.8604 106.7729 106.3387 104.197 110.5194 112.1727 110.2941 113.3663 106.3646 104.3267 110.8405 112.1451 110.2393 113.1421 106.2375 111.7185 108.4463 106.668 110.4308 111.3735 108.0384 111.0439 109.9776 110.0404 110.465 108.7646 106.4365 111.4838 113.0696 109.9645 108.2553 107.1902 106.5943 113.3362 111.5558 109.2185 107.1535 107.5193 107.8362 121.8532 120.1332 117.9933 110.479 123.1158 126.405 121.4311 119.6129 118.9555 121.4409 119.6786 118.8796 119.284 120.4744 120.2413 119.2624 120.4728 120.264 114.4757 121.8935 123.6306 119.744 119.6677 120.5878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -167.0367 75.9177 -46.4745 176.2273 0.2098 -55.2187 66.7167 -177.1404 119.8822 -118.1824 -2.0395 -0.3206 179.8414 -175.8687 4.2932 -0.0382 179.7988 0.2756 -179.8929 -0.1469 -179.9808 -152.3243 85.5672 -35.9749 -28.9831 -151.0915 87.3663 88.2352 -33.8732 -155.4154 124.9497 -1.8232 -120.5085 5.9021 -120.8708 120.4439 -112.605 120.622 1.9368 69.8181 -50.968 -171.0098 -171.0125 68.2013 -51.8405 -56.2234 -177.0096 62.9486 42.0249 -76.4443 165.0408 165.5399 47.0707 -71.4443 -74.6216 166.9092 48.3942 -57.2205 65.0241 -175.9645 -173.7483 -51.5038 67.5077 65.4529 -172.3026 -53.2911 -49.9141 71.1361 -169.7546 61.971 -176.9788 -57.8695 -175.39 -54.3398 64.7695 19.7209 -98.9164 142.532 146.9711 28.3338 -90.2178 -95.9906 145.3721 26.8205 -172.701 64.7194 -52.2219 64.4823 -58.0973 -175.0386 -52.8076 -175.3872 67.6715 -38.6357 80.4106 -160.7937 79.9876 -160.9661 -42.1704 -160.8689 -41.8226 76.9731 -101.4278 76.8979 20.8694 -160.8049 137.3409 -44.3333 178.159 -2.1193 -0.2011 179.5205 -178.2177 2.1464 0.1717 -179.4642 0.0409 179.8293 -179.6826 0.1059 0.0175 -179.6583 179.6562 -0.0196 179.9146 0.1559 0.1257 -179.6331 -179.9433 -0.1844 -0.2668 179.4921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 1998.3100315323 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 624 RedAO= T EigKep= 1.35D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.61D-07 NBFU= 621 Berny optimization. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00319 0.00353 0.00404 0.00434 0.00580 0.00723 0.01055 0.01464 0.01606 0.01884 0.02210 0.02231 0.02244 0.02259 0.02265 0.02276 0.02281 0.02283 0.02289 0.02370 0.02572 0.02625 0.03969 0.04212 0.04297 0.04631 0.04849 0.04882 0.05039 0.05185 0.05247 0.05377 0.05388 0.05416 0.05514 0.05656 0.05701 0.05769 0.05895 0.06068 0.06852 0.07004 0.07107 0.07173 0.08006 0.09158 0.09246 0.09671 0.09829 0.10764 0.12746 0.12837 0.13801 0.15293 0.15381 0.15752 0.15983 0.15987 0.15997 0.16000 0.16001 0.16002 0.16005 0.16052 0.16098 0.16171 0.16738 0.17453 0.18641 0.19089 0.21931 0.22006 0.23318 0.23794 0.24342 0.24986 0.25021 0.25975 0.26323 0.27062 0.28135 0.28698 0.28979 0.29483 0.29825 0.30076 0.31957 0.33324 0.33834 0.34080 0.34392 0.34481 0.34539 0.34581 0.34611 0.34649 0.34660 0.34682 0.34759 0.34796 0.34836 0.34944 0.35183 0.35287 0.35499 0.35694 0.35830 0.35839 0.36195 0.36364 0.36653 0.41894 0.43208 0.43679 0.46687 0.47075 0.47788 0.47968 0.49808 0.50578 0.53429 0.55078 0.56079 0.60497 0.67813 -4.16237041e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.33006 2.68667 1.83386 2.56894 2.76202 2.54839 2.50463 2.50110 2.56583 2.97220 2.98893 2.92795 2.91563 2.90031 2.91694 2.91693 2.90563 2.06765 2.89547 2.07396 2.06556 2.06652 2.06276 2.05958 2.06052 2.85415 2.06504 2.06496 2.06672 2.06656 2.06675 2.06092 2.05929 2.06747 2.63992 2.64661 2.03940 2.63481 2.04999 2.63027 2.05211 2.62681 2.04585 2.63062 2.04587 2.03917 1.89625 2.10736 1.90332 2.26745 1.79631 1.79477 1.89098 1.99675 1.88846 1.83693 1.94702 1.90446 1.78879 1.99989 1.90869 1.96124 1.91890 1.88456 1.85567 1.99481 1.88023 2.00060 1.86740 1.85835 1.82310 1.92025 1.95386 1.92098 1.98081 1.86542 1.81673 1.92858 1.95566 1.92509 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0.00003 0.00003 0.00003 0.00003 0.00004 0.00005 0.00006 0.00005 0.00006 0.00007 0.00005 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 3.33009 2.68669 1.83387 2.56895 2.76201 2.54839 2.50463 2.50112 2.56584 2.97219 2.98890 2.92794 2.91563 2.90031 2.91694 2.91694 2.90564 2.06765 2.89547 2.07397 2.06556 2.06653 2.06276 2.05959 2.06053 2.85415 2.06504 2.06496 2.06672 2.06657 2.06675 2.06093 2.05930 2.06747 2.63992 2.64661 2.03940 2.63481 2.04999 2.63027 2.05211 2.62681 2.04585 2.63061 2.04586 2.03917 1.89623 2.10736 1.90331 2.26747 1.79632 1.79477 1.89098 1.99674 1.88847 1.83693 1.94703 1.90445 1.78877 1.99989 1.90870 1.96124 1.91889 1.88458 1.85566 1.99483 1.88023 2.00059 1.86740 1.85835 1.82307 1.92027 1.95386 1.92099 1.98082 1.86541 1.81672 1.92859 1.95566 1.92509 1.97692 1.86210 1.94883 1.88800 1.86268 1.91761 1.93995 1.90505 1.94747 1.90901 1.90747 1.93421 1.90436 1.85905 1.93906 1.96833 1.91449 1.89434 1.87664 1.86742 1.96454 1.93199 1.90710 1.86861 1.89102 1.89898 2.12469 2.09538 2.06256 1.93005 2.14502 2.20811 2.11810 2.08696 2.07812 2.11793 2.08889 2.07636 2.07790 2.10933 2.09595 2.07774 2.10882 2.09662 2.00030 2.12546 2.15742 2.08596 2.08508 2.11213 -2.88083 1.35950 -0.76725 3.05052 0.00645 -1.01579 1.09637 -3.13896 2.00552 -2.16551 -0.11765 -0.00803 3.13629 -3.04030 0.10403 -0.00301 3.13661 0.00575 -3.13869 -0.00161 -3.14120 -2.60793 1.54583 -0.57245 -0.46482 -2.59424 1.57066 1.59829 -0.53113 -2.64941 2.12746 -0.09758 -2.15880 0.05382 -2.17123 2.05074 -2.03775 2.02040 -0.04082 1.21350 -0.88135 -2.99182 -2.99123 1.19711 -0.91336 -0.96904 -3.06388 1.10883 0.71684 -1.34442 2.86725 2.87236 0.81110 -1.26042 -1.31131 2.91061 0.83910 -1.00456 1.12674 -3.07701 -3.03705 -0.90574 1.17368 1.12689 -3.02499 -0.94556 -0.87255 1.21792 -2.97426 1.07870 -3.11402 -1.02301 -3.05918 -0.96872 1.12229 0.38367 -1.68291 2.52624 2.60528 0.53870 -1.53534 -1.62199 2.59462 0.52058 -2.97706 1.15971 -0.86934 1.15763 -0.98879 -3.01784 -0.90342 -3.04984 1.20430 -0.69075 1.37823 -2.81931 1.37002 -2.84419 -0.75855 -2.82358 -0.75459 1.33105 -1.74715 1.35795 0.38482 -2.79326 2.42650 -0.75159 3.10220 -0.04205 -0.00357 3.13538 -3.10299 0.04347 0.00339 -3.13333 -0.00012 3.13909 -3.13907 0.00013 0.00046 -3.13572 3.13722 0.00104 -3.14148 0.00413 0.00248 -3.13509 3.14131 -0.00430 -0.00566 3.13192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000567 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.480154e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7622 1.4217 0.9704 1.3594 1.4616 1.3486 1.3254 1.3235 1.3578 1.5728 1.5817 1.5494 1.5429 1.5348 1.5436 1.5436 1.5376 1.0942 1.5322 1.0975 1.093 1.0936 1.0916 1.0899 1.0904 1.5103 1.0928 1.0927 1.0937 1.0936 1.0937 1.0906 1.0897 1.0941 1.397 1.4005 1.0792 1.3943 1.0848 1.3919 1.0859 1.39 1.0826 1.3921 1.0826 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.6471 120.7429 109.052 129.9151 102.9208 102.8325 108.3453 114.4055 108.2005 105.2482 111.5562 109.1175 102.49 114.5851 109.3599 112.3708 109.9449 107.9774 106.3222 114.2945 107.7292 114.626 106.9939 106.4755 104.4559 110.0224 111.948 110.0642 113.4922 106.8807 104.0911 110.4996 112.0509 110.2995 113.2688 106.6908 111.6584 108.174 106.723 109.8695 111.1516 109.1542 111.5811 109.3785 109.2894 110.8228 109.1121 106.5165 111.0993 112.7768 109.6919 108.5382 107.5234 106.9956 112.5595 110.6937 109.2683 107.0637 108.3484 108.8043 121.7355 120.0564 118.1762 110.5834 122.9001 126.5163 121.3584 119.5741 119.0673 121.3481 119.6847 118.9667 119.0549 120.8558 120.0891 119.0458 120.8266 120.1269 114.6094 121.7795 123.611 119.5172 119.4665 121.0159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -165.0563 77.8962 -43.9586 174.7723 0.3698 -58.2018 62.8131 -179.85 114.8943 -124.0908 -6.754 -0.4591 179.6985 -174.1842 5.9734 -0.174 179.7149 0.3281 -179.8365 -0.0903 -179.9769 -149.4204 88.5718 -32.7949 -26.6283 -148.6361 89.9972 91.5796 -30.4282 -151.7949 121.8928 -5.5931 -123.6917 3.0816 -124.4044 117.4971 -116.7556 115.7584 -2.3401 69.5277 -50.4955 -171.4199 -171.3862 68.5906 -52.3338 -55.5235 -175.5467 63.5289 41.0674 -77.0335 164.2773 164.5702 46.4693 -72.2198 -75.1376 166.7615 48.0723 -57.5538 64.5612 -176.2962 -174.0085 -51.8935 67.2491 64.568 -173.317 -54.1745 -49.9923 69.7822 -170.4119 61.8074 -178.4181 -58.6122 -175.2763 -55.5018 64.3042 21.9814 -96.4249 144.7416 149.2701 30.8637 -87.9697 -92.9347 148.659 29.8255 -170.5753 66.4436 -49.813 66.3242 -56.657 -172.9135 -51.7649 -174.7461 68.9974 -39.5735 78.9701 -161.5312 78.4988 -162.9576 -43.4589 -161.7765 -43.2329 76.2658 -100.1032 77.8054 22.0503 -160.041 139.0309 -43.0605 177.7424 -2.4098 -0.2042 179.6436 -177.7881 2.4908 0.1942 -179.5269 -0.0066 179.8565 -179.8552 0.0079 0.0263 -179.6633 179.7494 0.0598 -179.9938 0.2365 0.142 -179.6277 179.9841 -0.2461 -0.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559666888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.797004 0.000000 8.370282 2.958206 0.000000 8.525240 2.821883 1.336530 0.000000 7.900048 4.810471 2.175991 2.235408 0.000000 8.246435 1.398984 2.477127 2.968753 4.466293 0.000000 8.963277 2.401935 3.838767 4.470399 5.893524 1.559078 0.000000 6.694856 2.506744 2.913533 3.418081 4.339121 1.571479 2.482047 0.000000 8.155084 3.599655 4.320504 5.186276 6.118244 2.410645 1.531336 2.416146 0.000000 6.698011 3.557519 4.209899 4.897619 5.662784 2.487777 2.410252 1.536102 1.523213 0.000000 8.828339 2.396165 1.448133 2.422558 3.590088 1.544082 2.552947 2.533524 3.182404 3.496457 0.000000 6.020854 2.803257 3.638483 3.610151 4.605162 2.610123 3.628214 1.529092 3.742061 2.568655 3.669665 0.000000 10.375861 3.217404 4.298044 5.013064 6.450604 2.595435 1.526148 3.830097 2.541523 3.793786 2.861063 5.040658 0.000000 9.248385 2.667411 4.990601 5.315239 6.983047 2.532121 1.533896 3.219043 2.502993 2.996508 3.854507 3.842143 2.472857 0.000000 4.518755 4.295298 4.561403 4.607528 4.989010 3.924486 4.823779 2.499224 4.527057 3.078814 4.791270 1.502631 6.271725 5.066912 0.000000 7.990569 4.224135 1.337231 2.179191 1.311373 3.584828 4.864666 3.577948 5.010216 4.758364 2.522949 4.255494 5.336307 6.104367 4.792025 0.000000 3.985563 5.237897 5.868583 5.949362 6.359908 4.874742 5.455229 3.443069 4.975307 3.467793 5.922466 2.528539 6.967139 5.431027 1.389761 6.118223 0.000000 3.983821 5.055316 4.492934 4.556853 4.313964 4.596736 5.683149 3.205921 5.315362 3.946291 5.067410 2.510233 7.015770 6.185239 1.393310 4.341741 2.385474 0.000000 2.698761 6.572882 6.876741 6.994443 7.052035 6.130791 6.702960 4.622510 6.043386 4.531422 7.046967 3.807315 8.195877 6.745004 2.422061 6.908814 1.387189 2.767513 0.000000 2.699674 6.424792 5.734870 5.842857 5.261725 5.908190 6.889518 4.445417 6.327344 4.909228 6.336867 3.793210 8.235734 7.369215 2.422892 5.382403 2.768160 1.384454 2.406407 0.000000 8.224123 4.057497 2.076146 1.313636 1.344564 4.103130 5.628630 4.191976 6.143017 5.674909 3.465576 4.195622 6.219950 6.509211 4.838480 2.074631 6.223397 4.415048 7.075430 5.534791 0.000000 1.729751 7.071181 6.810460 6.939957 6.574667 6.560550 7.325547 5.022725 6.637806 5.146685 7.215617 4.291167 8.756315 7.601936 2.789005 6.585876 2.391292 2.390682 1.384087 1.386422 6.773979 0.000000 6.399157 3.213071 2.467311 3.194095 3.556085 2.182093 3.212037 1.095323 2.927444 2.128480 2.454010 2.116642 4.343915 4.206807 2.634115 2.755095 3.744128 2.836975 4.706334 4.014354 3.708700 4.806572 0.000000 8.363055 4.118613 4.101614 5.179644 5.807062 2.777889 2.173260 2.820328 1.096076 2.163260 2.991377 4.304923 2.704262 3.453677 4.982164 4.593675 5.560747 5.518842 6.514096 6.476818 6.038636 6.916396 2.935115 0.000000 8.618594 4.440017 5.400859 6.251597 7.203434 3.393745 2.190700 3.390739 1.091858 2.198079 4.208280 4.567663 2.913115 2.683127 5.252375 6.082303 5.458123 6.134078 6.461298 7.045277 7.229767 7.181389 3.950040 1.751544 0.000000 6.635306 3.815158 5.040001 5.534261 6.476177 3.065956 2.816502 2.179207 2.160271 1.093014 4.334637 2.636984 4.273083 2.809773 3.078181 5.678122 3.090123 4.216639 4.216780 5.106129 6.342073 5.096182 2.988078 3.050747 2.444099 0.000000 6.030399 4.522643 4.641627 5.432725 5.786732 3.379387 3.381586 2.193248 2.194001 1.090096 4.107230 3.093183 4.634547 4.053464 3.102280 4.900608 3.357243 3.725351 4.138783 4.444479 6.017255 4.614999 2.313221 2.443647 2.691306 1.746230 0.000000 9.896824 2.597855 2.070439 2.755543 4.155108 2.179468 2.862891 3.493940 3.801462 4.374592 1.090848 4.534489 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2.472662 4.289138 0.000000 8.381310 4.671475 3.139693 2.104170 2.151757 4.976446 6.536545 5.029075 7.144307 6.562509 4.483291 4.639185 7.171344 7.235068 5.174570 3.138573 6.513859 4.706357 7.309915 5.740594 1.079082 6.965313 4.691019 7.139984 8.215458 7.078715 6.949815 4.800746 5.196698 5.355873 3.632624 6.953350 7.116863 8.245731 7.071854 7.136317 8.302766 3.747857 4.166398 7.100195 3.762942 8.354135 5.788632 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024702 0.1545574 0.1238008 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= 641 641 641 641 641 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1985.9164382027 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0557696443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1981.7672063181 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0553926787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1985.7979376805 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0559556702 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1984.6024341549 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0557267061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1986.6296762775 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0558520000 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1987.0510558704 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0558801480 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1987.4963648451 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0559253902 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1989.3516248096 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561033103 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1987.6641246009 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0559414688 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1988.5219319996 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560511502 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1987.5976091959 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0559402757 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1988.9400742381 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560869324 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1987.6820343339 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0559503924 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1989.0841799951 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561002365 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1987.7486597971 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0559566524 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1989.0301039496 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560958214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1989.0188931137 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560958458 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1989.0212811350 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560964248 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= 624 RedAO= T EigKep= 1.46D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.84D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.41296139974 -1359.93523410565 0.477727294091 -1361.02150257935 -1.086268473704 -1361.03017437468 -0.008671795330 -1361.04546796719 -0.015293592503 -1361.04630202216 -0.000834054973 -1361.04637590136 -0.000073879207 -1361.04638493937 -0.000009038006 -1361.04638535298 -0.000000413605 -1361.04638545701 -0.000000104029 -1361.04638546216 -0.000000005152 -1361.04638546322 -0.000000001058 -1361.04638546335 -0.000000000131 -1361.04638546333 0.000000000015 -1361.04638546333 0.000000000001 -1361.04638546 15 1.356607829210e+03 -7.184653542838e+03 2.468745263321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. -1.12443427e+00 -5.40621821e-01 -6.78669142e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012292287 0.004610157 0.006463510 -0.001601652 0.001403217 -0.012683340 -0.008841456 0.002788168 0.007582032 -0.005849674 0.005271789 -0.017852316 0.013009034 -0.007403606 0.003423780 -0.000650333 -0.001124787 0.009073954 -0.003563036 0.000340374 0.000727413 0.004081230 -0.001127757 0.001670756 -0.001717858 0.001392469 0.005704373 0.002117953 0.004298802 0.003267508 -0.006471833 -0.001712769 0.003797488 0.000635783 0.000146167 -0.004100661 -0.003993860 -0.002428961 0.000904993 -0.001704151 0.004848146 -0.003665575 -0.000840773 -0.000317495 -0.001941094 -0.001455606 -0.001078365 0.017084034 -0.003501004 0.003845229 -0.001643559 -0.000685480 -0.005605954 -0.000709653 -0.000254118 0.005524174 0.000178428 0.003073409 -0.004419923 0.001355432 0.010924334 -0.004812692 -0.012611930 -0.005260421 -0.002043205 -0.002640747 -0.000674913 -0.000445889 -0.001186684 0.000060272 -0.001049481 0.000273549 -0.000711092 0.000721479 0.000091781 0.000119744 0.000098696 -0.000555940 0.000809902 0.000056077 0.000805520 0.000430518 0.000892860 -0.001502788 0.000388961 0.000861722 0.000119597 -0.000981487 -0.000043545 -0.000082007 -0.001060011 -0.001091953 -0.000278354 0.000159059 -0.000535853 -0.001630999 0.000527716 -0.000775883 0.000967322 -0.001009973 0.001429798 0.000520886 0.001195332 -0.000692083 -0.000390401 0.000580815 -0.001711196 -0.001196090 -0.001137269 0.000854716 0.001237782 0.001114151 -0.001736032 -0.000535690 -0.000381437 0.000301683 0.000094905 -0.000845990 0.000647997 -0.000363795 -0.000306307 -0.000805772 -0.000126325 0.000648350 0.001003460 0.000380624 0.001085293 -0.000335189 0.000502448 0.000245592 -0.000038789 -0.000530167 0.017852316 0.004150051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.04943946835 -1361.04944035809 -0.000000889746 -1361.04944035271 0.000000005382 -1361.04944036846 -0.000000015752 -1361.04944036904 -0.000000000579 -1361.04944036919 -0.000000000150 -1361.04944036915 0.000000000044 -1361.04944036920 -0.000000000055 -1361.04944037 8 1.356019304689e+03 -7.165654056387e+03 2.459620126619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT102438.600S Mon Jul 26 12:40:05 2021 -1.21967440e+00 -5.01797114e-01 -7.09280030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0494404 4.734E-9 4.137E-6 -4.6460418,2.7791151,1.8669267,-0.5405631,-7.5331325,-2.9224767 C01 [X(C17H22Cl1N3O1)] -1.3735222 -0.2063875 0.5597546 -0.000000020 0.000001018 -0.000000211 -0.000006890 0.000008975 -0.000005314 -0.000005667 0.000007669 0.000013034 0.000004321 -0.000004397 0.000003118 0.000007354 -0.000010701 -0.000000106 -0.000000515 0.000005305 0.000019144 -0.000001760 0.000005196 -0.000007438 -0.000005609 -0.000008734 -0.000006871 0.000004315 -0.000001517 -0.000000037 -0.000004898 0.000000243 -0.000002385 0.000009697 -0.000001213 -0.000009171 0.000001899 -0.000005785 0.000005072 0.000002489 0.000003029 -0.000000602 0.000002163 -0.000003724 0.000004856 0.000000599 0.000005532 -0.000000315 -0.000010911 0.000004092 0.000001769 0.000001228 -0.000000042 -0.000001487 -0.000001108 -0.000001225 0.000000067 0.000000892 -0.000004677 0.000000212 -0.000000398 0.000004011 -0.000000734 0.000005394 0.000002342 -0.000011053 -0.000002603 0.000000247 -0.000001254 -0.000002011 0.000000728 0.000000529 0.000000492 -0.000001418 0.000002672 -0.000000759 -0.000001307 -0.000001229 -0.000001312 0.000003090 -0.000002395 0.000000337 0.000000072 -0.000000569 -0.000002996 -0.000002691 0.000004876 -0.000003999 -0.000000474 0.000001966 -0.000000212 0.000001213 -0.000000484 0.000000007 0.000002442 -0.000003071 -0.000001430 -0.000001487 0.000000608 -0.000000624 -0.000002389 0.000001087 -0.000000044 -0.000001604 0.000000380 0.000001593 0.000001260 -0.000000668 -0.000000918 0.000000979 -0.000002605 0.000000199 -0.000000242 -0.000001619 0.000006379 -0.000006404 -0.000001370 0.000003359 0.000002232 -0.000000914 0.000000295 -0.000000843 0.000000430 0.000001610 0.000001293 0.000001049 -0.000000183 0.000000776 -0.000001016 -0.000000558 0.000000083 0.000000096 0.000000804 -0.000000951 0.000001954 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization metconazole_cis CONF12 gas EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization metconazole_cis CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/metconazole_cis/gas/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7622 1.4217 0.9704 1.3594 1.4616 1.3486 1.3254 1.3235 1.3578 1.5728 1.5817 1.5494 1.5429 1.5348 1.5436 1.5436 1.5376 1.0942 1.5322 1.0975 1.093 1.0936 1.0916 1.0899 1.0904 1.5103 1.0928 1.0927 1.0937 1.0936 1.0937 1.0906 1.0897 1.0941 1.397 1.4005 1.0792 1.3943 1.0848 1.3919 1.0859 1.39 1.0826 1.3921 1.0826 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.6471 120.7429 109.052 129.9151 102.9208 102.8325 108.3453 114.4055 108.2005 105.2482 111.5562 109.1175 102.49 114.5851 109.3599 112.3708 109.9449 107.9774 106.3222 114.2945 107.7292 114.626 106.9939 106.4755 104.4559 110.0224 111.948 110.0642 113.4922 106.8807 104.0911 110.4996 112.0509 110.2995 113.2688 106.6908 111.6584 108.174 106.723 109.8695 111.1516 109.1542 111.5811 109.3785 109.2894 110.8228 109.1121 106.5165 111.0993 112.7768 109.6919 108.5382 107.5234 106.9956 112.5595 110.6937 109.2683 107.0637 108.3484 108.8043 121.7355 120.0564 118.1762 110.5834 122.9001 126.5163 121.3584 119.5741 119.0673 121.3481 119.6847 118.9667 119.0549 120.8558 120.0891 119.0458 120.8266 120.1269 114.6094 121.7795 123.611 119.5172 119.4665 121.0159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -165.0563 77.8962 -43.9586 174.7723 0.3698 -58.2018 62.8131 -179.85 114.8943 -124.0908 -6.754 -0.4591 179.6985 -174.1842 5.9734 -0.174 179.7149 0.3281 -179.8365 -0.0903 -179.9769 -149.4204 88.5718 -32.7949 -26.6283 -148.6361 89.9972 91.5796 -30.4282 -151.7949 121.8928 -5.5931 -123.6917 3.0816 -124.4044 117.4971 -116.7556 115.7584 -2.3401 69.5277 -50.4955 -171.4199 -171.3862 68.5906 -52.3338 -55.5235 -175.5467 63.5289 41.0674 -77.0335 164.2773 164.5702 46.4693 -72.2198 -75.1376 166.7615 48.0723 -57.5538 64.5612 -176.2962 -174.0085 -51.8935 67.2491 64.568 -173.317 -54.1745 -49.9923 69.7822 -170.4119 61.8074 -178.4181 -58.6122 -175.2763 -55.5018 64.3042 21.9814 -96.4249 144.7416 149.2701 30.8637 -87.9697 -92.9347 148.659 29.8255 -170.5753 66.4436 -49.813 66.3242 -56.657 -172.9135 -51.7649 -174.7461 68.9974 -39.5735 78.9701 -161.5312 78.4988 -162.9576 -43.4589 -161.7765 -43.2329 76.2658 -100.1032 77.8054 22.0503 -160.041 139.0309 -43.0605 177.7424 -2.4098 -0.2042 179.6436 -177.7881 2.4908 0.1942 -179.5269 -0.0066 179.8565 -179.8552 0.0079 0.0263 -179.6633 179.7494 0.0598 -179.9938 0.2365 0.142 -179.6277 179.9841 -0.2461 -0.3241 179.4457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00286 0.00336 0.00365 0.00395 0.00440 0.00745 0.00834 0.00978 0.01577 0.01728 0.01755 0.01835 0.01961 0.02070 0.02084 0.02275 0.02347 0.02547 0.02615 0.02840 0.02879 0.03682 0.03903 0.04032 0.04103 0.04277 0.04364 0.04386 0.04408 0.04535 0.04602 0.04625 0.04702 0.04764 0.04889 0.05338 0.05585 0.05623 0.05800 0.06144 0.06342 0.06783 0.06873 0.07252 0.07560 0.07905 0.08222 0.08377 0.09224 0.09868 0.10871 0.11293 0.11586 0.11619 0.11861 0.11903 0.12097 0.12342 0.12550 0.12704 0.13046 0.14458 0.15007 0.15388 0.15752 0.15825 0.17759 0.17945 0.18052 0.18817 0.19214 0.19382 0.20029 0.20293 0.21037 0.21668 0.22205 0.23496 0.24169 0.24311 0.25098 0.25272 0.26006 0.26503 0.26720 0.27253 0.28316 0.29309 0.29877 0.31249 0.31743 0.32161 0.32780 0.32937 0.33022 0.33143 0.33168 0.33233 0.33476 0.33826 0.33933 0.33979 0.34026 0.34041 0.34622 0.34711 0.35148 0.35499 0.35908 0.35933 0.36115 0.36863 0.37053 0.37313 0.40747 0.40965 0.41869 0.43258 0.46258 0.46283 0.48487 0.49741 0.50390 0.52011 0.59814 Angle between quadratic step and forces= 72.32 degrees. 1 2 0.00014032 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.33006 2.68667 1.83386 2.56894 2.76202 2.54839 2.50463 2.50110 2.56583 2.97220 2.98893 2.92795 2.91563 2.90031 2.91694 2.91693 2.90563 2.06765 2.89547 2.07396 2.06556 2.06652 2.06276 2.05958 2.06052 2.85415 2.06504 2.06496 2.06672 2.06656 2.06675 2.06092 2.05929 2.06747 2.63992 2.64661 2.03940 2.63481 2.04999 2.63027 2.05211 2.62681 2.04585 2.63062 2.04587 2.03917 1.89625 2.10736 1.90332 2.26745 1.79631 1.79477 1.89098 1.99675 1.88846 1.83693 1.94702 1.90446 1.78879 1.99989 1.90869 1.96124 1.91890 1.88456 1.85567 1.99481 1.88023 2.00060 1.86740 1.85835 1.82310 1.92025 1.95386 1.92098 1.98081 1.86542 1.81673 1.92858 1.95566 1.92509 1.97691 1.86211 1.94881 1.88799 1.86267 1.91758 1.93996 1.90510 1.94746 1.90902 1.90746 1.93422 1.90436 1.85906 1.93905 1.96833 1.91448 1.89435 1.87664 1.86743 1.96453 1.93197 1.90709 1.86861 1.89104 1.89899 2.12469 2.09538 2.06256 1.93005 2.14501 2.20813 2.11810 2.08696 2.07812 2.11792 2.08889 2.07636 2.07790 2.10933 2.09595 2.07774 2.10882 2.09661 2.00031 2.12545 2.15742 2.08597 2.08508 2.11213 -2.88078 1.35955 -0.76722 3.05035 0.00645 -1.01581 1.09630 -3.13898 2.00528 -2.16579 -0.11788 -0.00801 3.13633 -3.04009 0.10426 -0.00304 3.13662 0.00573 -3.13874 -0.00158 -3.14119 -2.60788 1.54587 -0.57238 -0.46475 -2.59419 1.57075 1.59837 -0.53107 -2.64932 2.12743 -0.09762 -2.15883 0.05378 -2.17127 2.05071 -2.03777 2.02037 -0.04084 1.21349 -0.88131 -2.99184 -2.99125 1.19713 -0.91340 -0.96907 -3.06387 1.10879 0.71676 -1.34449 2.86718 2.87229 0.81104 -1.26047 -1.31140 2.91054 0.83902 -1.00450 1.12681 -3.07695 -3.03702 -0.90571 1.17372 1.12692 -3.02495 -0.94552 -0.87253 1.21793 -2.97425 1.07874 -3.11398 -1.02298 -3.05915 -0.96869 1.12232 0.38365 -1.68293 2.52622 2.60525 0.53867 -1.53536 -1.62202 2.59459 0.52055 -2.97710 1.15966 -0.86940 1.15757 -0.98885 -3.01791 -0.90347 -3.04989 1.20423 -0.69069 1.37829 -2.81925 1.37006 -2.84415 -0.75850 -2.82353 -0.75456 1.33109 -1.74713 1.35796 0.38485 -2.79324 2.42655 -0.75155 3.10219 -0.04206 -0.00356 3.13537 -3.10299 0.04347 0.00339 -3.13334 -0.00012 3.13909 -3.13906 0.00014 0.00046 -3.13572 3.13722 0.00104 -3.14148 0.00413 0.00248 -3.13509 3.14131 -0.00430 -0.00566 3.13192 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.33007 2.68671 1.83387 2.56895 2.76200 2.54838 2.50463 2.50112 2.56584 2.97218 2.98888 2.92795 2.91564 2.90030 2.91693 2.91694 2.90562 2.06765 2.89546 2.07397 2.06556 2.06653 2.06276 2.05959 2.06053 2.85415 2.06504 2.06496 2.06672 2.06657 2.06675 2.06093 2.05930 2.06747 2.63991 2.64661 2.03940 2.63481 2.04999 2.63027 2.05210 2.62680 2.04585 2.63061 2.04587 2.03917 1.89622 2.10736 1.90331 2.26748 1.79632 1.79476 1.89098 1.99674 1.88846 1.83694 1.94704 1.90444 1.78876 1.99989 1.90870 1.96123 1.91890 1.88459 1.85566 1.99486 1.88022 2.00058 1.86738 1.85836 1.82308 1.92027 1.95385 1.92099 1.98083 1.86542 1.81671 1.92859 1.95565 1.92509 1.97692 1.86211 1.94884 1.88801 1.86267 1.91762 1.93994 1.90504 1.94747 1.90900 1.90750 1.93420 1.90437 1.85904 1.93907 1.96833 1.91449 1.89433 1.87663 1.86741 1.96454 1.93199 1.90710 1.86860 1.89103 1.89898 2.12470 2.09537 2.06256 1.93005 2.14503 2.20810 2.11810 2.08696 2.07812 2.11792 2.08890 2.07635 2.07791 2.10933 2.09595 2.07774 2.10881 2.09662 2.00030 2.12547 2.15741 2.08597 2.08509 2.11212 -2.88083 1.35948 -0.76726 3.05059 0.00643 -1.01582 1.09635 -3.13898 2.00559 -2.16542 -0.11757 -0.00801 3.13627 -3.04037 0.10391 -0.00301 3.13662 0.00574 -3.13866 -0.00161 -3.14120 -2.60790 1.54587 -0.57242 -0.46479 -2.59420 1.57070 1.59832 -0.53109 -2.64938 2.12742 -0.09763 -2.15888 0.05377 -2.17127 2.05067 -2.03780 2.02034 -0.04091 1.21352 -0.88134 -2.99180 -2.99121 1.19711 -0.91334 -0.96901 -3.06387 1.10886 0.71683 -1.34442 2.86725 2.87234 0.81109 -1.26042 -1.31132 2.91061 0.83909 -1.00457 1.12673 -3.07703 -3.03705 -0.90575 1.17367 1.12688 -3.02500 -0.94557 -0.87252 1.21794 -2.97424 1.07872 -3.11400 -1.02299 -3.05916 -0.96870 1.12231 0.38371 -1.68287 2.52627 2.60535 0.53877 -1.53527 -1.62193 2.59468 0.52064 -2.97696 1.15983 -0.86922 1.15771 -0.98868 -3.01773 -0.90330 -3.04970 1.20444 -0.69077 1.37821 -2.81931 1.36999 -2.84422 -0.75855 -2.82359 -0.75461 1.33105 -1.74726 1.35786 0.38470 -2.79337 2.42635 -0.75172 3.10222 -0.04202 -0.00356 3.13539 -3.10301 0.04345 0.00339 -3.13333 -0.00012 3.13908 -3.13908 0.00012 0.00046 -3.13572 3.13721 0.00103 -3.14148 0.00413 0.00248 -3.13509 3.14131 -0.00430 -0.00565 3.13192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000556 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.886472e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7622 1.4217 0.9704 1.3594 1.4616 1.3486 1.3254 1.3235 1.3578 1.5728 1.5817 1.5494 1.5429 1.5348 1.5436 1.5436 1.5376 1.0942 1.5322 1.0975 1.093 1.0936 1.0916 1.0899 1.0904 1.5103 1.0928 1.0927 1.0937 1.0936 1.0937 1.0906 1.0897 1.0941 1.397 1.4005 1.0792 1.3943 1.0848 1.3919 1.0859 1.39 1.0826 1.3921 1.0826 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.6471 120.7429 109.052 129.9151 102.9208 102.8325 108.3453 114.4055 108.2005 105.2482 111.5562 109.1175 102.49 114.5851 109.3599 112.3708 109.9449 107.9774 106.3222 114.2945 107.7292 114.626 106.9939 106.4755 104.4559 110.0224 111.948 110.0642 113.4922 106.8807 104.0911 110.4996 112.0509 110.2995 113.2688 106.6908 111.6584 108.174 106.723 109.8695 111.1516 109.1542 111.5811 109.3785 109.2894 110.8228 109.1121 106.5165 111.0993 112.7768 109.6919 108.5382 107.5234 106.9956 112.5595 110.6937 109.2683 107.0637 108.3484 108.8043 121.7355 120.0564 118.1762 110.5834 122.9001 126.5163 121.3584 119.5741 119.0673 121.3481 119.6847 118.9667 119.0549 120.8558 120.0891 119.0458 120.8266 120.1269 114.6094 121.7795 123.611 119.5172 119.4665 121.0159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -165.0563 77.8962 -43.9586 174.7723 0.3698 -58.2018 62.8131 -179.85 114.8943 -124.0908 -6.754 -0.4591 179.6985 -174.1842 5.9734 -0.174 179.7149 0.3281 -179.8365 -0.0903 -179.9769 -149.4204 88.5718 -32.7949 -26.6283 -148.6361 89.9972 91.5796 -30.4282 -151.7949 121.8928 -5.5931 -123.6917 3.0816 -124.4044 117.4971 -116.7556 115.7584 -2.3401 69.5277 -50.4955 -171.4199 -171.3862 68.5906 -52.3338 -55.5235 -175.5467 63.5289 41.0674 -77.0335 164.2773 164.5702 46.4693 -72.2198 -75.1376 166.7615 48.0723 -57.5538 64.5612 -176.2962 -174.0085 -51.8935 67.2491 64.568 -173.317 -54.1745 -49.9923 69.7822 -170.4119 61.8074 -178.4181 -58.6122 -175.2763 -55.5018 64.3042 21.9814 -96.4249 144.7416 149.2701 30.8637 -87.9697 -92.9347 148.659 29.8255 -170.5753 66.4436 -49.813 66.3242 -56.657 -172.9135 -51.7649 -174.7461 68.9974 -39.5735 78.9701 -161.5312 78.4988 -162.9576 -43.4589 -161.7765 -43.2329 76.2658 -100.1032 77.8054 22.0503 -160.041 139.0309 -43.0605 177.7424 -2.4098 -0.2042 179.6436 -177.7881 2.4908 0.1942 -179.5269 -0.0066 179.8565 -179.8552 0.0079 0.0263 -179.6633 179.7494 0.0598 -179.9938 0.2365 0.142 -179.6277 179.9841 -0.2461 -0.3241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 646 A 624 A 624 985 646 85 85 1989.0212811350 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560964248 0.000000 8.850806 0.000000 8.341943 2.966756 0.000000 8.533507 2.843334 1.359425 0.000000 7.710754 4.808221 2.196658 2.258106 0.000000 8.305861 1.421725 2.491692 3.018212 4.473467 0.000000 9.074933 2.429540 3.876317 4.530192 5.927799 1.572819 0.000000 6.751384 2.526119 2.928477 3.481307 4.314803 1.581672 2.506786 0.000000 8.254312 3.623753 4.394247 5.278700 6.175461 2.429791 1.542884 2.425270 0.000000 6.803419 3.559833 4.269055 4.979573 5.686343 2.501314 2.430734 1.543574 1.532216 0.000000 8.854169 2.407912 1.461597 2.452689 3.623188 1.549406 2.581694 2.550991 3.254974 3.557427 0.000000 6.068197 2.806834 3.573734 3.583778 4.456593 2.620501 3.684543 1.537592 3.777983 2.593214 3.646655 0.000000 10.464629 3.277863 4.331837 5.070889 6.499017 2.614938 1.534776 3.849211 2.557055 3.817477 2.878883 5.092598 0.000000 9.440229 2.654971 5.008182 5.342622 6.994632 2.542836 1.543578 3.271349 2.527430 3.035502 3.865072 3.946885 2.490090 0.000000 4.558614 4.308129 4.495749 4.579329 4.796298 3.946426 4.897304 2.520656 4.585735 3.137861 4.778222 1.510349 6.332500 5.202905 0.000000 7.843239 4.219312 1.348551 2.205328 1.323525 3.577730 4.889232 3.537967 5.062630 4.779845 2.546428 4.115995 5.370046 6.113532 4.624534 0.000000 4.023879 5.252781 5.818952 5.927440 6.174558 4.904523 5.544787 3.457176 5.039343 3.514485 5.928027 2.540150 7.053533 5.594727 1.396983 5.966995 0.000000 4.022527 5.073042 4.414197 4.527201 4.088456 4.615789 5.745599 3.239640 5.376806 4.027080 5.040556 2.522204 7.051406 6.307819 1.400526 4.143953 2.400147 0.000000 2.729700 6.595342 6.829663 6.976840 6.854824 6.165974 6.797268 4.644600 6.115705 4.592922 7.056703 3.825290 8.282333 6.917709 2.433681 6.751303 1.394282 2.784211 0.000000 2.730675 6.449782 5.667471 5.821003 5.037212 5.934931 6.961737 4.481915 6.397663 4.998226 6.320787 3.811583 8.278687 7.509419 2.434555 5.192987 2.784597 1.391879 2.421616 0.000000 8.138841 4.067753 2.100113 1.325394 1.357780 4.136198 5.679853 4.219423 6.220548 5.730446 3.500440 4.108053 6.279627 6.530252 4.728565 2.096078 6.116032 4.298972 6.966352 5.423822 0.000000 1.762194 7.092359 6.750859 6.917388 6.359126 6.588799 7.406933 5.048730 6.707980 5.222277 7.210402 4.306108 8.817619 7.759148 2.796420 6.409133 2.399738 2.399290 1.390049 1.392063 6.659656 0.000000 6.446615 3.243593 2.501861 3.299967 3.571387 2.180105 3.204862 1.094155 2.909323 2.137061 2.459264 2.124998 4.316234 4.236297 2.650641 2.727902 3.748656 2.873567 4.717738 4.049431 3.790111 4.825180 0.000000 8.413582 4.154478 4.192383 5.288735 5.888927 2.795168 2.178192 2.812080 1.097494 2.169332 3.078536 4.312984 2.706587 3.472829 5.002247 4.669123 5.584355 5.539546 6.542262 6.502386 6.137670 6.940428 2.890385 0.000000 8.752036 4.455681 5.475113 6.339141 7.264107 3.410925 2.199072 3.404475 1.093049 2.208544 4.279859 4.616454 2.931291 2.703267 5.332734 6.141464 5.550803 6.217309 6.566667 7.142565 7.305132 7.283769 3.937871 1.759528 0.000000 6.805610 3.770361 5.063059 5.570423 6.460941 3.053381 2.823620 2.181914 2.169365 1.093555 4.364156 2.671269 4.292513 2.836314 3.176817 5.668513 3.196116 4.333439 4.344014 5.243806 6.351631 5.233091 3.003486 3.061360 2.463445 0.000000 6.116157 4.535700 4.731752 5.543983 5.840576 3.403755 3.405239 2.199835 2.204687 1.091566 4.194192 3.099410 4.659940 4.091659 3.137388 4.953856 3.359213 3.805781 4.161259 4.531693 6.103331 4.671652 2.334298 2.458242 2.699829 1.753011 0.000000 9.915290 2.588720 2.077935 2.750295 4.201819 2.176326 2.886930 3.504485 3.877703 4.427540 1.089884 4.501646 2.679086 4.039143 5.746826 3.233391 6.885174 6.049455 8.064716 7.355592 3.905677 8.255206 3.538500 3.724438 4.788663 5.145282 5.154009 0.000000 8.821524 3.357350 2.059698 3.316330 3.917014 2.192903 2.776699 2.822855 2.995934 3.484546 1.090383 4.160742 2.913272 4.263046 5.077910 2.643504 6.156983 5.238598 7.175495 6.395899 4.145141 7.264838 2.479622 2.467347 3.979699 4.449058 3.914910 1.776690 0.000000 6.555224 2.771046 4.364673 4.250214 5.432612 2.908653 3.670566 2.161797 3.914648 2.812515 4.217778 1.092771 5.129267 3.488080 2.156088 5.085011 2.672316 3.406111 4.056695 4.576224 4.919322 4.819631 3.033802 4.674351 4.581014 2.478410 3.492046 4.928573 4.808593 0.000000 6.516558 2.615433 3.112905 2.769198 3.801628 2.778858 4.130204 2.160624 4.502868 3.516468 3.518172 1.092728 5.374523 4.445634 2.134466 3.699007 3.332486 2.703576 4.509212 4.060519 3.219659 4.783659 2.503604 4.936288 5.426400 3.693714 4.049364 4.265427 4.220386 1.751327 0.000000 11.073894 3.071938 4.358272 4.869861 6.551604 2.862143 2.181772 4.334373 3.507303 4.584848 3.010451 5.389881 1.093662 2.773734 6.757599 5.535508 7.561275 7.470358 8.850721 8.770520 6.148462 9.378241 4.837043 3.711916 3.932384 4.981907 5.506563 2.458489 3.338032 5.367029 5.483285 0.000000 10.512384 3.844333 4.092083 5.044447 6.174283 2.940840 2.202500 4.058626 2.784890 4.079733 2.667794 5.447085 1.093578 3.469886 6.575294 4.954548 7.388744 7.104779 8.532598 8.283963 6.149220 8.920576 4.250600 2.480439 3.257897 4.772917 4.741715 2.477245 2.361051 5.683954 5.688372 1.775533 0.000000 11.048412 4.158554 5.406823 6.148916 7.558428 3.547798 2.163997 4.619007 2.856984 4.263873 3.949946 5.848004 1.093677 2.666310 7.032469 6.404769 7.594723 7.843806 8.802648 9.018589 7.359297 9.437726 5.150333 3.081979 2.809210 4.593795 5.061011 3.757629 3.874298 5.762832 6.246489 1.764233 1.758190 0.000000 8.653291 2.714265 5.160161 5.364390 6.944046 2.731628 2.205377 2.991687 2.815881 2.748408 4.242112 3.304284 3.465336 1.090594 4.468205 6.190103 4.711720 5.694363 6.046830 6.845272 6.447017 6.980196 4.061947 3.861031 3.030907 2.232997 3.780302 4.603092 4.698969 2.645372 3.916061 3.758312 4.354530 3.707866 0.000000 10.179025 2.471909 5.132222 5.261278 7.157269 2.863274 2.181503 3.896565 3.482164 3.981820 4.044049 4.397425 2.693681 1.089731 5.784379 6.363815 6.273369 6.860105 7.641435 8.132340 6.519475 8.459644 4.843798 4.316515 3.724690 3.801939 5.064107 3.968247 4.631912 3.882068 4.667647 2.526778 3.744170 2.931541 1.753390 0.000000 9.985684 3.737727 5.944079 6.381281 7.954681 3.489443 2.166598 4.097048 2.742110 3.490506 4.703311 4.850468 2.747118 1.094056 5.975573 6.997967 6.194931 7.114442 7.450686 8.236063 7.565922 8.369171 5.016110 3.679351 2.467386 3.195631 4.432558 4.838048 4.927219 4.356048 5.455205 3.175704 3.723725 2.467585 1.771316 1.775689 0.000000 8.765559 0.970436 2.510516 2.020222 4.122673 1.960951 3.269012 2.838215 4.352625 4.139327 2.444164 2.869938 4.008378 3.623968 4.294028 3.741776 5.395280 4.850906 6.679131 6.241583 3.224159 7.023788 3.320110 4.745264 5.271075 4.431454 5.006018 2.615126 3.497341 3.038846 2.312456 3.719865 4.409073 4.970500 3.608905 3.394681 4.707454 0.000000 7.823704 4.878544 2.136425 3.233894 2.148557 3.969502 5.048976 3.804219 4.953234 4.774578 2.882528 4.624203 5.445641 6.409537 4.972654 1.079206 6.219719 4.430901 6.895479 5.320914 3.153082 6.494680 2.841543 4.357660 5.978263 5.769180 4.767979 3.618939 2.541666 5.619163 4.423974 5.775454 4.865700 6.406004 6.543616 6.788517 7.182577 4.560577 0.000000 4.872202 5.141557 6.233161 6.318985 6.884049 4.899460 5.305717 3.613080 4.861753 3.419880 6.131164 2.748467 6.839329 5.081727 2.150414 6.578581 1.084808 3.386898 2.142548 3.869368 6.694446 3.379512 4.172927 5.582804 5.218460 2.780793 3.454477 7.009987 6.408395 2.451032 3.642033 7.337047 7.312967 7.267057 4.107228 5.764674 5.585876 5.438155 6.858316 0.000000 4.870873 4.808653 3.628472 3.710275 3.021047 4.370489 5.676007 3.234262 5.471499 4.315054 4.494782 2.719648 6.836616 6.403606 2.155705 3.215545 3.388099 1.085929 3.870084 2.140232 3.315140 3.379822 2.658269 5.504272 6.424352 4.801272 4.203449 5.461607 4.730363 3.739463 2.545776 7.169602 6.792785 7.726754 5.929216 6.856660 7.286353 4.427902 3.604914 4.290205 0.000000 2.863884 7.393645 7.838195 7.991179 7.934485 6.984130 7.457575 5.488198 6.706723 5.219685 7.970978 4.698283 8.957592 7.435307 3.415828 7.800068 2.159730 3.866802 1.082615 3.399841 8.026036 2.147843 5.650715 7.196212 7.010520 4.812793 4.760346 8.964796 8.068140 4.751770 5.442001 9.560391 9.262009 9.381428 6.515606 8.191181 7.856490 7.553506 7.913197 2.476644 4.952645 0.000000 2.865375 7.162850 5.976684 6.136743 4.967358 6.620941 7.722730 5.244074 7.159001 5.843466 6.790675 4.678634 8.952863 8.391464 3.416994 5.280497 3.867191 2.157264 3.399780 1.082626 5.528427 2.150065 4.643763 7.133738 7.947122 6.201287 5.327544 7.811123 6.809907 5.524706 4.775152 9.429556 8.854668 9.739277 7.790611 8.989991 9.141265 6.858747 5.344572 4.951936 2.472662 4.289138 0.000000 8.381310 4.671475 3.139693 2.104170 2.151757 4.976446 6.536545 5.029075 7.144307 6.562509 4.483291 4.639185 7.171344 7.235068 5.174570 3.138573 6.513859 4.706357 7.309915 5.740594 1.079082 6.965313 4.691019 7.139984 8.215458 7.078715 6.949815 4.800746 5.196698 5.355873 3.632624 6.953350 7.116863 8.245731 7.071854 7.136317 8.302766 3.747857 4.166398 7.100195 3.762942 8.354135 5.788632 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024702 0.1545574 0.1238008 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= 624 RedAO= T EigKep= 1.46D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.84D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04944036901 -1361.04944037 1 1.356019305641e+03 -7.165654056532e+03 2.459620125811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.60% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.35D+02 7.37D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 5.23D+01 1.72D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.75D-01 7.30D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 2.26D-03 3.87D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 5.22D-06 3.12D-04. 112 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 9.31D-09 9.89D-06. 35 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.24D-11 2.73D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.37D-14 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 810 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.586 13.709 227.612 -11.213 -4.984 178.713 370.481 17.012 347.336 -29.814 -16.741 303.684 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66136.100S Mon Jul 26 13:49:03 2021 -1.21967274e+00 -5.01796763e-01 -7.09281220e-01 2.78585519e+02 1.37089561e+01 2.27611565e+02 -1.12127789e+01 -4.98357871e+00 1.78713057e+02 -1.3760 0.0013 0.0019 0.0024 0.7957 4.8279 19.4377 26.6949 41.5484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4351 26.6852 41.5483 51.4396 65.4142 73.8545 121.4827 135.4981 155.6558 185.5857 218.2763 234.2156 262.6247 275.7321 284.5018 308.1713 314.9957 332.3822 357.2350 371.4423 383.7197 406.0993 411.6932 420.5513 432.4037 456.7403 496.4413 526.2056 554.3142 581.4748 607.3652 616.1065 647.4714 660.2473 676.5569 692.9101 706.2548 736.5374 768.1284 802.5545 822.5821 840.0474 857.6211 859.9594 869.1230 899.3236 903.6590 923.5471 931.8485 961.6754 963.5152 975.4199 983.1081 984.5874 993.8966 1007.8915 1028.3251 1030.6374 1031.9163 1041.9080 1089.0455 1100.7324 1105.9903 1122.2363 1128.8707 1147.4913 1166.6639 1187.6284 1212.6091 1214.2570 1216.6308 1229.2243 1232.8811 1247.5776 1263.5967 1277.8467 1309.1979 1319.1252 1325.2963 1335.4073 1337.4836 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF12/op #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 metconazole_cis CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 646 A 624 A 624 985 646 85 85 1989.0212811350 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560964248 0.000000 8.850806 0.000000 8.341943 2.966756 0.000000 8.533507 2.843334 1.359425 0.000000 7.710754 4.808221 2.196658 2.258106 0.000000 8.305861 1.421725 2.491692 3.018212 4.473467 0.000000 9.074933 2.429540 3.876317 4.530192 5.927799 1.572819 0.000000 6.751384 2.526119 2.928477 3.481307 4.314803 1.581672 2.506786 0.000000 8.254312 3.623753 4.394247 5.278700 6.175461 2.429791 1.542884 2.425270 0.000000 6.803419 3.559833 4.269055 4.979573 5.686343 2.501314 2.430734 1.543574 1.532216 0.000000 8.854169 2.407912 1.461597 2.452689 3.623188 1.549406 2.581694 2.550991 3.254974 3.557427 0.000000 6.068197 2.806834 3.573734 3.583778 4.456593 2.620501 3.684543 1.537592 3.777983 2.593214 3.646655 0.000000 10.464629 3.277863 4.331837 5.070889 6.499017 2.614938 1.534776 3.849211 2.557055 3.817477 2.878883 5.092598 0.000000 9.440229 2.654971 5.008182 5.342622 6.994632 2.542836 1.543578 3.271349 2.527430 3.035502 3.865072 3.946885 2.490090 0.000000 4.558614 4.308129 4.495749 4.579329 4.796298 3.946426 4.897304 2.520656 4.585735 3.137861 4.778222 1.510349 6.332500 5.202905 0.000000 7.843239 4.219312 1.348551 2.205328 1.323525 3.577730 4.889232 3.537967 5.062630 4.779845 2.546428 4.115995 5.370046 6.113532 4.624534 0.000000 4.023879 5.252781 5.818952 5.927440 6.174558 4.904523 5.544787 3.457176 5.039343 3.514485 5.928027 2.540150 7.053533 5.594727 1.396983 5.966995 0.000000 4.022527 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4.316234 4.236297 2.650641 2.727902 3.748656 2.873567 4.717738 4.049431 3.790111 4.825180 0.000000 8.413582 4.154478 4.192383 5.288735 5.888927 2.795168 2.178192 2.812080 1.097494 2.169332 3.078536 4.312984 2.706587 3.472829 5.002247 4.669123 5.584355 5.539546 6.542262 6.502386 6.137670 6.940428 2.890385 0.000000 8.752036 4.455681 5.475113 6.339141 7.264107 3.410925 2.199072 3.404475 1.093049 2.208544 4.279859 4.616454 2.931291 2.703267 5.332734 6.141464 5.550803 6.217309 6.566667 7.142565 7.305132 7.283769 3.937871 1.759528 0.000000 6.805610 3.770361 5.063059 5.570423 6.460941 3.053381 2.823620 2.181914 2.169365 1.093555 4.364156 2.671269 4.292513 2.836314 3.176817 5.668513 3.196116 4.333439 4.344014 5.243806 6.351631 5.233091 3.003486 3.061360 2.463445 0.000000 6.116157 4.535700 4.731752 5.543983 5.840576 3.403755 3.405239 2.199835 2.204687 1.091566 4.194192 3.099410 4.659940 4.091659 3.137388 4.953856 3.359213 3.805781 4.161259 4.531693 6.103331 4.671652 2.334298 2.458242 2.699829 1.753011 0.000000 9.915290 2.588720 2.077935 2.750295 4.201819 2.176326 2.886930 3.504485 3.877703 4.427540 1.089884 4.501646 2.679086 4.039143 5.746826 3.233391 6.885174 6.049455 8.064716 7.355592 3.905677 8.255206 3.538500 3.724438 4.788663 5.145282 5.154009 0.000000 8.821524 3.357350 2.059698 3.316330 3.917014 2.192903 2.776699 2.822855 2.995934 3.484546 1.090383 4.160742 2.913272 4.263046 5.077910 2.643504 6.156983 5.238598 7.175495 6.395899 4.145141 7.264838 2.479622 2.467347 3.979699 4.449058 3.914910 1.776690 0.000000 6.555224 2.771046 4.364673 4.250214 5.432612 2.908653 3.670566 2.161797 3.914648 2.812515 4.217778 1.092771 5.129267 3.488080 2.156088 5.085011 2.672316 3.406111 4.056695 4.576224 4.919322 4.819631 3.033802 4.674351 4.581014 2.478410 3.492046 4.928573 4.808593 0.000000 6.516558 2.615433 3.112905 2.769198 3.801628 2.778858 4.130204 2.160624 4.502868 3.516468 3.518172 1.092728 5.374523 4.445634 2.134466 3.699007 3.332486 2.703576 4.509212 4.060519 3.219659 4.783659 2.503604 4.936288 5.426400 3.693714 4.049364 4.265427 4.220386 1.751327 0.000000 11.073894 3.071938 4.358272 4.869861 6.551604 2.862143 2.181772 4.334373 3.507303 4.584848 3.010451 5.389881 1.093662 2.773734 6.757599 5.535508 7.561275 7.470358 8.850721 8.770520 6.148462 9.378241 4.837043 3.711916 3.932384 4.981907 5.506563 2.458489 3.338032 5.367029 5.483285 0.000000 10.512384 3.844333 4.092083 5.044447 6.174283 2.940840 2.202500 4.058626 2.784890 4.079733 2.667794 5.447085 1.093578 3.469886 6.575294 4.954548 7.388744 7.104779 8.532598 8.283963 6.149220 8.920576 4.250600 2.480439 3.257897 4.772917 4.741715 2.477245 2.361051 5.683954 5.688372 1.775533 0.000000 11.048412 4.158554 5.406823 6.148916 7.558428 3.547798 2.163997 4.619007 2.856984 4.263873 3.949946 5.848004 1.093677 2.666310 7.032469 6.404769 7.594723 7.843806 8.802648 9.018589 7.359297 9.437726 5.150333 3.081979 2.809210 4.593795 5.061011 3.757629 3.874298 5.762832 6.246489 1.764233 1.758190 0.000000 8.653291 2.714265 5.160161 5.364390 6.944046 2.731628 2.205377 2.991687 2.815881 2.748408 4.242112 3.304284 3.465336 1.090594 4.468205 6.190103 4.711720 5.694363 6.046830 6.845272 6.447017 6.980196 4.061947 3.861031 3.030907 2.232997 3.780302 4.603092 4.698969 2.645372 3.916061 3.758312 4.354530 3.707866 0.000000 10.179025 2.471909 5.132222 5.261278 7.157269 2.863274 2.181503 3.896565 3.482164 3.981820 4.044049 4.397425 2.693681 1.089731 5.784379 6.363815 6.273369 6.860105 7.641435 8.132340 6.519475 8.459644 4.843798 4.316515 3.724690 3.801939 5.064107 3.968247 4.631912 3.882068 4.667647 2.526778 3.744170 2.931541 1.753390 0.000000 9.985684 3.737727 5.944079 6.381281 7.954681 3.489443 2.166598 4.097048 2.742110 3.490506 4.703311 4.850468 2.747118 1.094056 5.975573 6.997967 6.194931 7.114442 7.450686 8.236063 7.565922 8.369171 5.016110 3.679351 2.467386 3.195631 4.432558 4.838048 4.927219 4.356048 5.455205 3.175704 3.723725 2.467585 1.771316 1.775689 0.000000 8.765559 0.970436 2.510516 2.020222 4.122673 1.960951 3.269012 2.838215 4.352625 4.139327 2.444164 2.869938 4.008378 3.623968 4.294028 3.741776 5.395280 4.850906 6.679131 6.241583 3.224159 7.023788 3.320110 4.745264 5.271075 4.431454 5.006018 2.615126 3.497341 3.038846 2.312456 3.719865 4.409073 4.970500 3.608905 3.394681 4.707454 0.000000 7.823704 4.878544 2.136425 3.233894 2.148557 3.969502 5.048976 3.804219 4.953234 4.774578 2.882528 4.624203 5.445641 6.409537 4.972654 1.079206 6.219719 4.430901 6.895479 5.320914 3.153082 6.494680 2.841543 4.357660 5.978263 5.769180 4.767979 3.618939 2.541666 5.619163 4.423974 5.775454 4.865700 6.406004 6.543616 6.788517 7.182577 4.560577 0.000000 4.872202 5.141557 6.233161 6.318985 6.884049 4.899460 5.305717 3.613080 4.861753 3.419880 6.131164 2.748467 6.839329 5.081727 2.150414 6.578581 1.084808 3.386898 2.142548 3.869368 6.694446 3.379512 4.172927 5.582804 5.218460 2.780793 3.454477 7.009987 6.408395 2.451032 3.642033 7.337047 7.312967 7.267057 4.107228 5.764674 5.585876 5.438155 6.858316 0.000000 4.870873 4.808653 3.628472 3.710275 3.021047 4.370489 5.676007 3.234262 5.471499 4.315054 4.494782 2.719648 6.836616 6.403606 2.155705 3.215545 3.388099 1.085929 3.870084 2.140232 3.315140 3.379822 2.658269 5.504272 6.424352 4.801272 4.203449 5.461607 4.730363 3.739463 2.545776 7.169602 6.792785 7.726754 5.929216 6.856660 7.286353 4.427902 3.604914 4.290205 0.000000 2.863884 7.393645 7.838195 7.991179 7.934485 6.984130 7.457575 5.488198 6.706723 5.219685 7.970978 4.698283 8.957592 7.435307 3.415828 7.800068 2.159730 3.866802 1.082615 3.399841 8.026036 2.147843 5.650715 7.196212 7.010520 4.812793 4.760346 8.964796 8.068140 4.751770 5.442001 9.560391 9.262009 9.381428 6.515606 8.191181 7.856490 7.553506 7.913197 2.476644 4.952645 0.000000 2.865375 7.162850 5.976684 6.136743 4.967358 6.620941 7.722730 5.244074 7.159001 5.843466 6.790675 4.678634 8.952863 8.391464 3.416994 5.280497 3.867191 2.157264 3.399780 1.082626 5.528427 2.150065 4.643763 7.133738 7.947122 6.201287 5.327544 7.811123 6.809907 5.524706 4.775152 9.429556 8.854668 9.739277 7.790611 8.989991 9.141265 6.858747 5.344572 4.951936 2.472662 4.289138 0.000000 8.381310 4.671475 3.139693 2.104170 2.151757 4.976446 6.536545 5.029075 7.144307 6.562509 4.483291 4.639185 7.171344 7.235068 5.174570 3.138573 6.513859 4.706357 7.309915 5.740594 1.079082 6.965313 4.691019 7.139984 8.215458 7.078715 6.949815 4.800746 5.196698 5.355873 3.632624 6.953350 7.116863 8.245731 7.071854 7.136317 8.302766 3.747857 4.166398 7.100195 3.762942 8.354135 5.788632 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024702 0.1545574 0.1238008 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= 624 RedAO= T EigKep= 1.46D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.84D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04944036917 -1361.04944037 1 1.356019303959e+03 -7.165654057317e+03 2.459620128278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT442.700S Mon Jul 26 13:49:31 2021 GINC-CIBELES21 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_cis CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0494404 RMSD=5.494e-09 Dipole=-1.3735235,-0.2063873,0.5597532 Quadrupole=-4.6460487,2.779116,1.8669327,-0.5405649,-7.533133,-2.9224767 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1129879461 2.4694824135 1.6283671656 0 -2.4022930319 -0.5642296198 -1.928867234 0 -1.0908342915 -2.7313887856 -0.3844776682 0 -0.6999273284 -2.8282936554 -1.6828758489 0 0.8897590807 -3.6794697692 -0.323670573 0 -2.3168751639 -0.5658240878 -0.5097114319 0 -3.5425052071 0.2379197817 0.0608911901 0 -1.0369029341 0.161295744 0.0687810254 0 -2.9731611594 0.832760994 1.3656909996 0 -1.5559441666 1.2818321531 0.9948561931 0 -2.3263906826 -2.0377487451 -0.0259688324 0 -0.0359595568 0.6268980206 -1.0015068201 0 -4.8016749085 -0.605247539 0.3039942332 0 -3.9108283648 1.3728115727 -0.9183906473 0 1.2574050718 1.102346896 -0.3831943295 0 -0.1235841528 -3.2401179224 0.4055924433 0 1.5303997109 2.4605919296 -0.2037309372 0 2.2027177378 0.1725886768 0.0678115926 0 2.7065586926 2.8893487419 0.4101413051 0 3.3829405817 0.5801592727 0.6828627319 0 0.4902751281 -3.4043146343 -1.5918455669 0 3.6225420371 1.941135821 0.8507110736 0 -0.5040530905 -0.5551073713 0.7012459618 0 -2.9317539511 0.0602369792 2.1441411185 0 -3.598833086 1.6408274958 1.7534024183 0 -1.5877036369 2.2357664285 0.4611307564 0 -0.9095083235 1.4291311813 1.8620012249 0 -3.1603847041 -2.5718305247 -0.4810037112 0 -2.4145719834 -2.0946538061 1.0593513938 0 -0.4912433118 1.4160780092 -1.6048806168 0 0.1760536044 -0.2012966697 -1.6820933236 0 -5.1264223538 -1.1018043081 -0.6147370124 0 -4.6598192796 -1.3645335067 1.0781218891 0 -5.619381005 0.0407738784 0.6358721706 0 -3.0469658041 1.9720134243 -1.2083796882 0 -4.3404453524 0.96707685 -1.8339905492 0 -4.6449603331 2.0326851952 -0.4466110515 0 -1.801405866 -1.2422657879 -2.2766428249 0 -0.201200276 -3.2705702772 1.4815729566 0 0.8165080935 3.2004756331 -0.5497658568 0 2.0190020247 -0.8892677602 -0.0661688078 0 2.91092272 3.9441675489 0.5429895639 0 4.1103938065 -0.1457138077 1.0234488367 0 1.0802904889 -3.631038775 -2.4664286818 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF12/op #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 metconazole_cis CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 646 A 624 A 624 985 646 85 85 1989.0212811350 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560964248 0.000000 8.850806 0.000000 8.341943 2.966756 0.000000 8.533507 2.843334 1.359425 0.000000 7.710754 4.808221 2.196658 2.258106 0.000000 8.305861 1.421725 2.491692 3.018212 4.473467 0.000000 9.074933 2.429540 3.876317 4.530192 5.927799 1.572819 0.000000 6.751384 2.526119 2.928477 3.481307 4.314803 1.581672 2.506786 0.000000 8.254312 3.623753 4.394247 5.278700 6.175461 2.429791 1.542884 2.425270 0.000000 6.803419 3.559833 4.269055 4.979573 5.686343 2.501314 2.430734 1.543574 1.532216 0.000000 8.854169 2.407912 1.461597 2.452689 3.623188 1.549406 2.581694 2.550991 3.254974 3.557427 0.000000 6.068197 2.806834 3.573734 3.583778 4.456593 2.620501 3.684543 1.537592 3.777983 2.593214 3.646655 0.000000 10.464629 3.277863 4.331837 5.070889 6.499017 2.614938 1.534776 3.849211 2.557055 3.817477 2.878883 5.092598 0.000000 9.440229 2.654971 5.008182 5.342622 6.994632 2.542836 1.543578 3.271349 2.527430 3.035502 3.865072 3.946885 2.490090 0.000000 4.558614 4.308129 4.495749 4.579329 4.796298 3.946426 4.897304 2.520656 4.585735 3.137861 4.778222 1.510349 6.332500 5.202905 0.000000 7.843239 4.219312 1.348551 2.205328 1.323525 3.577730 4.889232 3.537967 5.062630 4.779845 2.546428 4.115995 5.370046 6.113532 4.624534 0.000000 4.023879 5.252781 5.818952 5.927440 6.174558 4.904523 5.544787 3.457176 5.039343 3.514485 5.928027 2.540150 7.053533 5.594727 1.396983 5.966995 0.000000 4.022527 5.073042 4.414197 4.527201 4.088456 4.615789 5.745599 3.239640 5.376806 4.027080 5.040556 2.522204 7.051406 6.307819 1.400526 4.143953 2.400147 0.000000 2.729700 6.595342 6.829663 6.976840 6.854824 6.165974 6.797268 4.644600 6.115705 4.592922 7.056703 3.825290 8.282333 6.917709 2.433681 6.751303 1.394282 2.784211 0.000000 2.730675 6.449782 5.667471 5.821003 5.037212 5.934931 6.961737 4.481915 6.397663 4.998226 6.320787 3.811583 8.278687 7.509419 2.434555 5.192987 2.784597 1.391879 2.421616 0.000000 8.138841 4.067753 2.100113 1.325394 1.357780 4.136198 5.679853 4.219423 6.220548 5.730446 3.500440 4.108053 6.279627 6.530252 4.728565 2.096078 6.116032 4.298972 6.966352 5.423822 0.000000 1.762194 7.092359 6.750859 6.917388 6.359126 6.588799 7.406933 5.048730 6.707980 5.222277 7.210402 4.306108 8.817619 7.759148 2.796420 6.409133 2.399738 2.399290 1.390049 1.392063 6.659656 0.000000 6.446615 3.243593 2.501861 3.299967 3.571387 2.180105 3.204862 1.094155 2.909323 2.137061 2.459264 2.124998 4.316234 4.236297 2.650641 2.727902 3.748656 2.873567 4.717738 4.049431 3.790111 4.825180 0.000000 8.413582 4.154478 4.192383 5.288735 5.888927 2.795168 2.178192 2.812080 1.097494 2.169332 3.078536 4.312984 2.706587 3.472829 5.002247 4.669123 5.584355 5.539546 6.542262 6.502386 6.137670 6.940428 2.890385 0.000000 8.752036 4.455681 5.475113 6.339141 7.264107 3.410925 2.199072 3.404475 1.093049 2.208544 4.279859 4.616454 2.931291 2.703267 5.332734 6.141464 5.550803 6.217309 6.566667 7.142565 7.305132 7.283769 3.937871 1.759528 0.000000 6.805610 3.770361 5.063059 5.570423 6.460941 3.053381 2.823620 2.181914 2.169365 1.093555 4.364156 2.671269 4.292513 2.836314 3.176817 5.668513 3.196116 4.333439 4.344014 5.243806 6.351631 5.233091 3.003486 3.061360 2.463445 0.000000 6.116157 4.535700 4.731752 5.543983 5.840576 3.403755 3.405239 2.199835 2.204687 1.091566 4.194192 3.099410 4.659940 4.091659 3.137388 4.953856 3.359213 3.805781 4.161259 4.531693 6.103331 4.671652 2.334298 2.458242 2.699829 1.753011 0.000000 9.915290 2.588720 2.077935 2.750295 4.201819 2.176326 2.886930 3.504485 3.877703 4.427540 1.089884 4.501646 2.679086 4.039143 5.746826 3.233391 6.885174 6.049455 8.064716 7.355592 3.905677 8.255206 3.538500 3.724438 4.788663 5.145282 5.154009 0.000000 8.821524 3.357350 2.059698 3.316330 3.917014 2.192903 2.776699 2.822855 2.995934 3.484546 1.090383 4.160742 2.913272 4.263046 5.077910 2.643504 6.156983 5.238598 7.175495 6.395899 4.145141 7.264838 2.479622 2.467347 3.979699 4.449058 3.914910 1.776690 0.000000 6.555224 2.771046 4.364673 4.250214 5.432612 2.908653 3.670566 2.161797 3.914648 2.812515 4.217778 1.092771 5.129267 3.488080 2.156088 5.085011 2.672316 3.406111 4.056695 4.576224 4.919322 4.819631 3.033802 4.674351 4.581014 2.478410 3.492046 4.928573 4.808593 0.000000 6.516558 2.615433 3.112905 2.769198 3.801628 2.778858 4.130204 2.160624 4.502868 3.516468 3.518172 1.092728 5.374523 4.445634 2.134466 3.699007 3.332486 2.703576 4.509212 4.060519 3.219659 4.783659 2.503604 4.936288 5.426400 3.693714 4.049364 4.265427 4.220386 1.751327 0.000000 11.073894 3.071938 4.358272 4.869861 6.551604 2.862143 2.181772 4.334373 3.507303 4.584848 3.010451 5.389881 1.093662 2.773734 6.757599 5.535508 7.561275 7.470358 8.850721 8.770520 6.148462 9.378241 4.837043 3.711916 3.932384 4.981907 5.506563 2.458489 3.338032 5.367029 5.483285 0.000000 10.512384 3.844333 4.092083 5.044447 6.174283 2.940840 2.202500 4.058626 2.784890 4.079733 2.667794 5.447085 1.093578 3.469886 6.575294 4.954548 7.388744 7.104779 8.532598 8.283963 6.149220 8.920576 4.250600 2.480439 3.257897 4.772917 4.741715 2.477245 2.361051 5.683954 5.688372 1.775533 0.000000 11.048412 4.158554 5.406823 6.148916 7.558428 3.547798 2.163997 4.619007 2.856984 4.263873 3.949946 5.848004 1.093677 2.666310 7.032469 6.404769 7.594723 7.843806 8.802648 9.018589 7.359297 9.437726 5.150333 3.081979 2.809210 4.593795 5.061011 3.757629 3.874298 5.762832 6.246489 1.764233 1.758190 0.000000 8.653291 2.714265 5.160161 5.364390 6.944046 2.731628 2.205377 2.991687 2.815881 2.748408 4.242112 3.304284 3.465336 1.090594 4.468205 6.190103 4.711720 5.694363 6.046830 6.845272 6.447017 6.980196 4.061947 3.861031 3.030907 2.232997 3.780302 4.603092 4.698969 2.645372 3.916061 3.758312 4.354530 3.707866 0.000000 10.179025 2.471909 5.132222 5.261278 7.157269 2.863274 2.181503 3.896565 3.482164 3.981820 4.044049 4.397425 2.693681 1.089731 5.784379 6.363815 6.273369 6.860105 7.641435 8.132340 6.519475 8.459644 4.843798 4.316515 3.724690 3.801939 5.064107 3.968247 4.631912 3.882068 4.667647 2.526778 3.744170 2.931541 1.753390 0.000000 9.985684 3.737727 5.944079 6.381281 7.954681 3.489443 2.166598 4.097048 2.742110 3.490506 4.703311 4.850468 2.747118 1.094056 5.975573 6.997967 6.194931 7.114442 7.450686 8.236063 7.565922 8.369171 5.016110 3.679351 2.467386 3.195631 4.432558 4.838048 4.927219 4.356048 5.455205 3.175704 3.723725 2.467585 1.771316 1.775689 0.000000 8.765559 0.970436 2.510516 2.020222 4.122673 1.960951 3.269012 2.838215 4.352625 4.139327 2.444164 2.869938 4.008378 3.623968 4.294028 3.741776 5.395280 4.850906 6.679131 6.241583 3.224159 7.023788 3.320110 4.745264 5.271075 4.431454 5.006018 2.615126 3.497341 3.038846 2.312456 3.719865 4.409073 4.970500 3.608905 3.394681 4.707454 0.000000 7.823704 4.878544 2.136425 3.233894 2.148557 3.969502 5.048976 3.804219 4.953234 4.774578 2.882528 4.624203 5.445641 6.409537 4.972654 1.079206 6.219719 4.430901 6.895479 5.320914 3.153082 6.494680 2.841543 4.357660 5.978263 5.769180 4.767979 3.618939 2.541666 5.619163 4.423974 5.775454 4.865700 6.406004 6.543616 6.788517 7.182577 4.560577 0.000000 4.872202 5.141557 6.233161 6.318985 6.884049 4.899460 5.305717 3.613080 4.861753 3.419880 6.131164 2.748467 6.839329 5.081727 2.150414 6.578581 1.084808 3.386898 2.142548 3.869368 6.694446 3.379512 4.172927 5.582804 5.218460 2.780793 3.454477 7.009987 6.408395 2.451032 3.642033 7.337047 7.312967 7.267057 4.107228 5.764674 5.585876 5.438155 6.858316 0.000000 4.870873 4.808653 3.628472 3.710275 3.021047 4.370489 5.676007 3.234262 5.471499 4.315054 4.494782 2.719648 6.836616 6.403606 2.155705 3.215545 3.388099 1.085929 3.870084 2.140232 3.315140 3.379822 2.658269 5.504272 6.424352 4.801272 4.203449 5.461607 4.730363 3.739463 2.545776 7.169602 6.792785 7.726754 5.929216 6.856660 7.286353 4.427902 3.604914 4.290205 0.000000 2.863884 7.393645 7.838195 7.991179 7.934485 6.984130 7.457575 5.488198 6.706723 5.219685 7.970978 4.698283 8.957592 7.435307 3.415828 7.800068 2.159730 3.866802 1.082615 3.399841 8.026036 2.147843 5.650715 7.196212 7.010520 4.812793 4.760346 8.964796 8.068140 4.751770 5.442001 9.560391 9.262009 9.381428 6.515606 8.191181 7.856490 7.553506 7.913197 2.476644 4.952645 0.000000 2.865375 7.162850 5.976684 6.136743 4.967358 6.620941 7.722730 5.244074 7.159001 5.843466 6.790675 4.678634 8.952863 8.391464 3.416994 5.280497 3.867191 2.157264 3.399780 1.082626 5.528427 2.150065 4.643763 7.133738 7.947122 6.201287 5.327544 7.811123 6.809907 5.524706 4.775152 9.429556 8.854668 9.739277 7.790611 8.989991 9.141265 6.858747 5.344572 4.951936 2.472662 4.289138 0.000000 8.381310 4.671475 3.139693 2.104170 2.151757 4.976446 6.536545 5.029075 7.144307 6.562509 4.483291 4.639185 7.171344 7.235068 5.174570 3.138573 6.513859 4.706357 7.309915 5.740594 1.079082 6.965313 4.691019 7.139984 8.215458 7.078715 6.949815 4.800746 5.196698 5.355873 3.632624 6.953350 7.116863 8.245731 7.071854 7.136317 8.302766 3.747857 4.166398 7.100195 3.762942 8.354135 5.788632 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024702 0.1545574 0.1238008 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= 624 RedAO= T EigKep= 1.46D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.84D-07 NBFU= 621 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= 640 640 640 640 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04944036917 -1361.04944037 1 1.356019303959e+03 -7.165654057317e+03 2.459620128278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0302 246.48 0.0074 0.000 84 87 0.11675 84 88 -0.31046 85 86 0.46435 85 87 -0.36217 85 88 -0.18455 -1360.86458214 2 Singlet-A 5.3319 232.53 0.0011 0.000 85 86 0.49034 85 87 0.47554 85 88 0.12104 3 Singlet-A 5.5710 222.55 0.1699 0.000 84 86 0.19889 84 87 -0.17884 85 87 -0.24938 85 88 0.58908 4 Singlet-A 5.7444 215.83 0.0038 0.000 85 89 0.55942 85 90 -0.38148 85 94 0.11117 5 Singlet-A 5.8926 210.41 0.0077 0.000 85 89 0.39552 85 90 0.45723 85 91 0.11775 85 92 -0.17863 85 94 -0.24572 6 Singlet-A 5.9642 207.88 0.0072 0.000 83 86 0.50494 83 87 0.20669 84 86 -0.36707 84 87 -0.20783 7 Singlet-A 6.0148 206.13 0.0286 0.000 81 86 0.10680 83 86 0.37883 83 87 0.15467 84 86 0.46531 84 87 0.29095 8 Singlet-A 6.0881 203.65 0.0089 0.000 80 86 -0.21312 80 87 -0.13551 81 86 0.51768 81 87 0.32544 82 86 -0.14913 83 86 -0.12951 9 Singlet-A 6.1703 200.94 0.0019 0.000 85 89 0.10470 85 90 0.32358 85 91 -0.24318 85 92 0.21231 85 94 0.50062 10 Singlet-A 6.2410 198.66 0.0038 0.000 83 86 0.16335 83 87 -0.38802 84 88 -0.12265 85 91 0.47449 85 93 -0.13688 85 94 0.11441 85 96 -0.10090 PT31245.400S Mon Jul 26 14:22:06 2021 GINC-CIBELES21 PAULAPLA 26-Jul-2021 0 Electronic spectrum metconazole_cis CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0494404 RMSD=6.063e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1129879461 2.4694824135 1.6283671656 0 -2.4022930319 -0.5642296198 -1.928867234 0 -1.0908342915 -2.7313887856 -0.3844776682 0 -0.6999273284 -2.8282936554 -1.6828758489 0 0.8897590807 -3.6794697692 -0.323670573 0 -2.3168751639 -0.5658240878 -0.5097114319 0 -3.5425052071 0.2379197817 0.0608911901 0 -1.0369029341 0.161295744 0.0687810254 0 -2.9731611594 0.832760994 1.3656909996 0 -1.5559441666 1.2818321531 0.9948561931 0 -2.3263906826 -2.0377487451 -0.0259688324 0 -0.0359595568 0.6268980206 -1.0015068201 0 -4.8016749085 -0.605247539 0.3039942332 0 -3.9108283648 1.3728115727 -0.9183906473 0 1.2574050718 1.102346896 -0.3831943295 0 -0.1235841528 -3.2401179224 0.4055924433 0 1.5303997109 2.4605919296 -0.2037309372 0 2.2027177378 0.1725886768 0.0678115926 0 2.7065586926 2.8893487419 0.4101413051 0 3.3829405817 0.5801592727 0.6828627319 0 0.4902751281 -3.4043146343 -1.5918455669 0 3.6225420371 1.941135821 0.8507110736 0 -0.5040530905 -0.5551073713 0.7012459618 0 -2.9317539511 0.0602369792 2.1441411185 0 -3.598833086 1.6408274958 1.7534024183 0 -1.5877036369 2.2357664285 0.4611307564 0 -0.9095083235 1.4291311813 1.8620012249 0 -3.1603847041 -2.5718305247 -0.4810037112 0 -2.4145719834 -2.0946538061 1.0593513938 0 -0.4912433118 1.4160780092 -1.6048806168 0 0.1760536044 -0.2012966697 -1.6820933236 0 -5.1264223538 -1.1018043081 -0.6147370124 0 -4.6598192796 -1.3645335067 1.0781218891 0 -5.619381005 0.0407738784 0.6358721706 0 -3.0469658041 1.9720134243 -1.2083796882 0 -4.3404453524 0.96707685 -1.8339905492 0 -4.6449603331 2.0326851952 -0.4466110515 0 -1.801405866 -1.2422657879 -2.2766428249 0 -0.201200276 -3.2705702772 1.4815729566 0 0.8165080935 3.2004756331 -0.5497658568 0 2.0190020247 -0.8892677602 -0.0661688078 0 2.91092272 3.9441675489 0.5429895639 0 4.1103938065 -0.1457138077 1.0234488367 0 1.0802904889 -3.631038775 -2.4664286818 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF12/op #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 metconazole_cis CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1196 A 1064 A 1064 1535 1196 85 85 1989.0212811350 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560964248 0.000000 8.850806 0.000000 8.341943 2.966756 0.000000 8.533507 2.843334 1.359425 0.000000 7.710754 4.808221 2.196658 2.258106 0.000000 8.305861 1.421725 2.491692 3.018212 4.473467 0.000000 9.074933 2.429540 3.876317 4.530192 5.927799 1.572819 0.000000 6.751384 2.526119 2.928477 3.481307 4.314803 1.581672 2.506786 0.000000 8.254312 3.623753 4.394247 5.278700 6.175461 2.429791 1.542884 2.425270 0.000000 6.803419 3.559833 4.269055 4.979573 5.686343 2.501314 2.430734 1.543574 1.532216 0.000000 8.854169 2.407912 1.461597 2.452689 3.623188 1.549406 2.581694 2.550991 3.254974 3.557427 0.000000 6.068197 2.806834 3.573734 3.583778 4.456593 2.620501 3.684543 1.537592 3.777983 2.593214 3.646655 0.000000 10.464629 3.277863 4.331837 5.070889 6.499017 2.614938 1.534776 3.849211 2.557055 3.817477 2.878883 5.092598 0.000000 9.440229 2.654971 5.008182 5.342622 6.994632 2.542836 1.543578 3.271349 2.527430 3.035502 3.865072 3.946885 2.490090 0.000000 4.558614 4.308129 4.495749 4.579329 4.796298 3.946426 4.897304 2.520656 4.585735 3.137861 4.778222 1.510349 6.332500 5.202905 0.000000 7.843239 4.219312 1.348551 2.205328 1.323525 3.577730 4.889232 3.537967 5.062630 4.779845 2.546428 4.115995 5.370046 6.113532 4.624534 0.000000 4.023879 5.252781 5.818952 5.927440 6.174558 4.904523 5.544787 3.457176 5.039343 3.514485 5.928027 2.540150 7.053533 5.594727 1.396983 5.966995 0.000000 4.022527 5.073042 4.414197 4.527201 4.088456 4.615789 5.745599 3.239640 5.376806 4.027080 5.040556 2.522204 7.051406 6.307819 1.400526 4.143953 2.400147 0.000000 2.729700 6.595342 6.829663 6.976840 6.854824 6.165974 6.797268 4.644600 6.115705 4.592922 7.056703 3.825290 8.282333 6.917709 2.433681 6.751303 1.394282 2.784211 0.000000 2.730675 6.449782 5.667471 5.821003 5.037212 5.934931 6.961737 4.481915 6.397663 4.998226 6.320787 3.811583 8.278687 7.509419 2.434555 5.192987 2.784597 1.391879 2.421616 0.000000 8.138841 4.067753 2.100113 1.325394 1.357780 4.136198 5.679853 4.219423 6.220548 5.730446 3.500440 4.108053 6.279627 6.530252 4.728565 2.096078 6.116032 4.298972 6.966352 5.423822 0.000000 1.762194 7.092359 6.750859 6.917388 6.359126 6.588799 7.406933 5.048730 6.707980 5.222277 7.210402 4.306108 8.817619 7.759148 2.796420 6.409133 2.399738 2.399290 1.390049 1.392063 6.659656 0.000000 6.446615 3.243593 2.501861 3.299967 3.571387 2.180105 3.204862 1.094155 2.909323 2.137061 2.459264 2.124998 4.316234 4.236297 2.650641 2.727902 3.748656 2.873567 4.717738 4.049431 3.790111 4.825180 0.000000 8.413582 4.154478 4.192383 5.288735 5.888927 2.795168 2.178192 2.812080 1.097494 2.169332 3.078536 4.312984 2.706587 3.472829 5.002247 4.669123 5.584355 5.539546 6.542262 6.502386 6.137670 6.940428 2.890385 0.000000 8.752036 4.455681 5.475113 6.339141 7.264107 3.410925 2.199072 3.404475 1.093049 2.208544 4.279859 4.616454 2.931291 2.703267 5.332734 6.141464 5.550803 6.217309 6.566667 7.142565 7.305132 7.283769 3.937871 1.759528 0.000000 6.805610 3.770361 5.063059 5.570423 6.460941 3.053381 2.823620 2.181914 2.169365 1.093555 4.364156 2.671269 4.292513 2.836314 3.176817 5.668513 3.196116 4.333439 4.344014 5.243806 6.351631 5.233091 3.003486 3.061360 2.463445 0.000000 6.116157 4.535700 4.731752 5.543983 5.840576 3.403755 3.405239 2.199835 2.204687 1.091566 4.194192 3.099410 4.659940 4.091659 3.137388 4.953856 3.359213 3.805781 4.161259 4.531693 6.103331 4.671652 2.334298 2.458242 2.699829 1.753011 0.000000 9.915290 2.588720 2.077935 2.750295 4.201819 2.176326 2.886930 3.504485 3.877703 4.427540 1.089884 4.501646 2.679086 4.039143 5.746826 3.233391 6.885174 6.049455 8.064716 7.355592 3.905677 8.255206 3.538500 3.724438 4.788663 5.145282 5.154009 0.000000 8.821524 3.357350 2.059698 3.316330 3.917014 2.192903 2.776699 2.822855 2.995934 3.484546 1.090383 4.160742 2.913272 4.263046 5.077910 2.643504 6.156983 5.238598 7.175495 6.395899 4.145141 7.264838 2.479622 2.467347 3.979699 4.449058 3.914910 1.776690 0.000000 6.555224 2.771046 4.364673 4.250214 5.432612 2.908653 3.670566 2.161797 3.914648 2.812515 4.217778 1.092771 5.129267 3.488080 2.156088 5.085011 2.672316 3.406111 4.056695 4.576224 4.919322 4.819631 3.033802 4.674351 4.581014 2.478410 3.492046 4.928573 4.808593 0.000000 6.516558 2.615433 3.112905 2.769198 3.801628 2.778858 4.130204 2.160624 4.502868 3.516468 3.518172 1.092728 5.374523 4.445634 2.134466 3.699007 3.332486 2.703576 4.509212 4.060519 3.219659 4.783659 2.503604 4.936288 5.426400 3.693714 4.049364 4.265427 4.220386 1.751327 0.000000 11.073894 3.071938 4.358272 4.869861 6.551604 2.862143 2.181772 4.334373 3.507303 4.584848 3.010451 5.389881 1.093662 2.773734 6.757599 5.535508 7.561275 7.470358 8.850721 8.770520 6.148462 9.378241 4.837043 3.711916 3.932384 4.981907 5.506563 2.458489 3.338032 5.367029 5.483285 0.000000 10.512384 3.844333 4.092083 5.044447 6.174283 2.940840 2.202500 4.058626 2.784890 4.079733 2.667794 5.447085 1.093578 3.469886 6.575294 4.954548 7.388744 7.104779 8.532598 8.283963 6.149220 8.920576 4.250600 2.480439 3.257897 4.772917 4.741715 2.477245 2.361051 5.683954 5.688372 1.775533 0.000000 11.048412 4.158554 5.406823 6.148916 7.558428 3.547798 2.163997 4.619007 2.856984 4.263873 3.949946 5.848004 1.093677 2.666310 7.032469 6.404769 7.594723 7.843806 8.802648 9.018589 7.359297 9.437726 5.150333 3.081979 2.809210 4.593795 5.061011 3.757629 3.874298 5.762832 6.246489 1.764233 1.758190 0.000000 8.653291 2.714265 5.160161 5.364390 6.944046 2.731628 2.205377 2.991687 2.815881 2.748408 4.242112 3.304284 3.465336 1.090594 4.468205 6.190103 4.711720 5.694363 6.046830 6.845272 6.447017 6.980196 4.061947 3.861031 3.030907 2.232997 3.780302 4.603092 4.698969 2.645372 3.916061 3.758312 4.354530 3.707866 0.000000 10.179025 2.471909 5.132222 5.261278 7.157269 2.863274 2.181503 3.896565 3.482164 3.981820 4.044049 4.397425 2.693681 1.089731 5.784379 6.363815 6.273369 6.860105 7.641435 8.132340 6.519475 8.459644 4.843798 4.316515 3.724690 3.801939 5.064107 3.968247 4.631912 3.882068 4.667647 2.526778 3.744170 2.931541 1.753390 0.000000 9.985684 3.737727 5.944079 6.381281 7.954681 3.489443 2.166598 4.097048 2.742110 3.490506 4.703311 4.850468 2.747118 1.094056 5.975573 6.997967 6.194931 7.114442 7.450686 8.236063 7.565922 8.369171 5.016110 3.679351 2.467386 3.195631 4.432558 4.838048 4.927219 4.356048 5.455205 3.175704 3.723725 2.467585 1.771316 1.775689 0.000000 8.765559 0.970436 2.510516 2.020222 4.122673 1.960951 3.269012 2.838215 4.352625 4.139327 2.444164 2.869938 4.008378 3.623968 4.294028 3.741776 5.395280 4.850906 6.679131 6.241583 3.224159 7.023788 3.320110 4.745264 5.271075 4.431454 5.006018 2.615126 3.497341 3.038846 2.312456 3.719865 4.409073 4.970500 3.608905 3.394681 4.707454 0.000000 7.823704 4.878544 2.136425 3.233894 2.148557 3.969502 5.048976 3.804219 4.953234 4.774578 2.882528 4.624203 5.445641 6.409537 4.972654 1.079206 6.219719 4.430901 6.895479 5.320914 3.153082 6.494680 2.841543 4.357660 5.978263 5.769180 4.767979 3.618939 2.541666 5.619163 4.423974 5.775454 4.865700 6.406004 6.543616 6.788517 7.182577 4.560577 0.000000 4.872202 5.141557 6.233161 6.318985 6.884049 4.899460 5.305717 3.613080 4.861753 3.419880 6.131164 2.748467 6.839329 5.081727 2.150414 6.578581 1.084808 3.386898 2.142548 3.869368 6.694446 3.379512 4.172927 5.582804 5.218460 2.780793 3.454477 7.009987 6.408395 2.451032 3.642033 7.337047 7.312967 7.267057 4.107228 5.764674 5.585876 5.438155 6.858316 0.000000 4.870873 4.808653 3.628472 3.710275 3.021047 4.370489 5.676007 3.234262 5.471499 4.315054 4.494782 2.719648 6.836616 6.403606 2.155705 3.215545 3.388099 1.085929 3.870084 2.140232 3.315140 3.379822 2.658269 5.504272 6.424352 4.801272 4.203449 5.461607 4.730363 3.739463 2.545776 7.169602 6.792785 7.726754 5.929216 6.856660 7.286353 4.427902 3.604914 4.290205 0.000000 2.863884 7.393645 7.838195 7.991179 7.934485 6.984130 7.457575 5.488198 6.706723 5.219685 7.970978 4.698283 8.957592 7.435307 3.415828 7.800068 2.159730 3.866802 1.082615 3.399841 8.026036 2.147843 5.650715 7.196212 7.010520 4.812793 4.760346 8.964796 8.068140 4.751770 5.442001 9.560391 9.262009 9.381428 6.515606 8.191181 7.856490 7.553506 7.913197 2.476644 4.952645 0.000000 2.865375 7.162850 5.976684 6.136743 4.967358 6.620941 7.722730 5.244074 7.159001 5.843466 6.790675 4.678634 8.952863 8.391464 3.416994 5.280497 3.867191 2.157264 3.399780 1.082626 5.528427 2.150065 4.643763 7.133738 7.947122 6.201287 5.327544 7.811123 6.809907 5.524706 4.775152 9.429556 8.854668 9.739277 7.790611 8.989991 9.141265 6.858747 5.344572 4.951936 2.472662 4.289138 0.000000 8.381310 4.671475 3.139693 2.104170 2.151757 4.976446 6.536545 5.029075 7.144307 6.562509 4.483291 4.639185 7.171344 7.235068 5.174570 3.138573 6.513859 4.706357 7.309915 5.740594 1.079082 6.965313 4.691019 7.139984 8.215458 7.078715 6.949815 4.800746 5.196698 5.355873 3.632624 6.953350 7.116863 8.245731 7.071854 7.136317 8.302766 3.747857 4.166398 7.100195 3.762942 8.354135 5.788632 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4024702 0.1545574 0.1238008 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= 1064 RedAO= T EigKep= 1.17D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 8.21D-07 NBFU= 1060 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= 1177 1177 1177 1177 1177 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.05524398618 -1361.11300703241 -0.057763046238 -1361.11287384870 0.000133183712 -1361.11332063538 -0.000446786675 -1361.11334601099 -0.000025375618 -1361.11335188097 -0.000005869976 -1361.11335261794 -0.000000736972 -1361.11335265973 -0.000000041785 -1361.11335266994 -0.000000010215 -1361.11335267061 -0.000000000673 -1361.11335267052 0.000000000091 -1361.11335267061 -0.000000000082 -1361.11335267 12 1.355745905779e+03 -7.165756550914e+03 2.459932107754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT24255.900S Mon Jul 26 14:47:23 2021 GINC-CIBELES21 PAULAPLA 26-Jul-2021 0 Single Point metconazole_cis CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1133527 RMSD=4.576e-09 Dipole=-1.3665425,-0.2107352,0.5253131 Quadrupole=-4.6311233,2.6539888,1.9771346,-0.5820426,-7.4070174,-2.8942645 PG=C01 [X(C17H22Cl1N3O1)] 0 5.1129879461 2.4694824135 1.6283671656 0 -2.4022930319 -0.5642296198 -1.928867234 0 -1.0908342915 -2.7313887856 -0.3844776682 0 -0.6999273284 -2.8282936554 -1.6828758489 0 0.8897590807 -3.6794697692 -0.323670573 0 -2.3168751639 -0.5658240878 -0.5097114319 0 -3.5425052071 0.2379197817 0.0608911901 0 -1.0369029341 0.161295744 0.0687810254 0 -2.9731611594 0.832760994 1.3656909996 0 -1.5559441666 1.2818321531 0.9948561931 0 -2.3263906826 -2.0377487451 -0.0259688324 0 -0.0359595568 0.6268980206 -1.0015068201 0 -4.8016749085 -0.605247539 0.3039942332 0 -3.9108283648 1.3728115727 -0.9183906473 0 1.2574050718 1.102346896 -0.3831943295 0 -0.1235841528 -3.2401179224 0.4055924433 0 1.5303997109 2.4605919296 -0.2037309372 0 2.2027177378 0.1725886768 0.0678115926 0 2.7065586926 2.8893487419 0.4101413051 0 3.3829405817 0.5801592727 0.6828627319 0 0.4902751281 -3.4043146343 -1.5918455669 0 3.6225420371 1.941135821 0.8507110736 0 -0.5040530905 -0.5551073713 0.7012459618 0 -2.9317539511 0.0602369792 2.1441411185 0 -3.598833086 1.6408274958 1.7534024183 0 -1.5877036369 2.2357664285 0.4611307564 0 -0.9095083235 1.4291311813 1.8620012249 0 -3.1603847041 -2.5718305247 -0.4810037112 0 -2.4145719834 -2.0946538061 1.0593513938 0 -0.4912433118 1.4160780092 -1.6048806168 0 0.1760536044 -0.2012966697 -1.6820933236 0 -5.1264223538 -1.1018043081 -0.6147370124 0 -4.6598192796 -1.3645335067 1.0781218891 0 -5.619381005 0.0407738784 0.6358721706 0 -3.0469658041 1.9720134243 -1.2083796882 0 -4.3404453524 0.96707685 -1.8339905492 0 -4.6449603331 2.0326851952 -0.4466110515 0 -1.801405866 -1.2422657879 -2.2766428249 0 -0.201200276 -3.2705702772 1.4815729566 0 0.8165080935 3.2004756331 -0.5497658568 0 2.0190020247 -0.8892677602 -0.0661688078 0 2.91092272 3.9441675489 0.5429895639 0 4.1103938065 -0.1457138077 1.0234488367 0 1.0802904889 -3.631038775 -2.4664286818