Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization metconazole_trans CONF44 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-2587728/Gau-3688.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587728/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/gas/CONF44/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_trans CONF44 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 1.7273 1.4051 0.9618 1.3376 1.4473 1.3414 1.3122 1.3106 1.3478 1.5684 1.5436 1.5421 1.5435 1.5344 1.5291 1.5292 1.529 1.0942 1.5416 1.0912 1.0925 1.093 1.0905 1.0891 1.089 1.5084 1.0956 1.0905 1.0901 1.0914 1.0889 1.0917 1.0911 1.0903 1.3905 1.3958 1.0778 1.3865 1.0811 1.3854 1.0836 1.3839 1.081 1.3864 1.0812 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 109.8624 121.0567 109.3678 128.8593 102.8859 102.6232 110.6071 114.4656 108.1485 100.9825 108.4076 113.9315 102.498 110.5328 114.9804 110.4189 111.9025 106.545 103.6414 120.3295 105.251 113.5239 107.1192 106.0951 106.7571 110.8522 110.6885 112.1721 110.5701 105.8656 105.7004 110.2947 111.0174 111.0774 112.7013 106.124 116.184 106.183 106.4493 111.9505 108.5198 107.0709 114.1783 106.7099 111.1976 108.3727 110.1888 105.7452 113.8915 109.1317 111.5308 106.5908 107.6573 107.7565 111.5037 109.7297 113.431 107.2103 108.3222 106.3349 121.2471 121.0755 117.6735 110.3375 123.1533 126.5082 121.6494 119.557 118.793 121.5056 120.0741 118.4184 119.3531 120.1213 120.5246 119.3599 120.4147 120.2252 114.7812 121.7417 123.4759 119.9056 119.645 120.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -137.8663 -24.6192 103.5609 -171.7528 -0.6316 -117.9469 7.2533 121.1065 72.8304 -161.9694 -48.1162 0.6821 -178.9674 170.9061 -8.7435 0.4002 -179.9873 -0.4035 179.2315 -0.0072 -179.612 163.4534 45.7684 -74.893 41.8738 -75.8112 163.5274 -78.1315 164.1835 43.5221 -162.6492 69.193 -50.3073 -43.8206 -171.9784 68.5212 72.1585 -55.9992 -175.4996 -53.4319 -175.6418 66.4024 -173.3952 64.3949 -53.5608 75.0517 -47.1582 -165.114 -24.7492 -147.1909 95.6442 93.0167 -29.425 -146.5899 -148.4824 89.0759 -28.089 57.1388 176.0998 -64.9611 -55.5676 63.3934 -177.6675 -177.2911 -58.3302 60.6089 55.2373 173.8671 -67.3775 171.6365 -69.7337 49.0217 -67.5864 51.0434 169.7988 28.8189 -91.3296 151.3294 161.0696 40.921 -76.4199 -82.1575 157.6939 40.353 -65.9546 174.3414 59.4871 170.4941 50.7901 -64.0641 53.1236 -66.5804 178.5653 -2.1458 117.4886 -123.5739 119.4642 -120.9015 -1.9639 -122.615 -2.9807 115.9569 125.5543 -55.1835 -115.6808 63.5814 -0.4176 178.8446 -179.5983 0.6789 1.1153 -178.6075 179.8534 -0.6559 -0.8589 178.6318 -0.5805 179.0712 179.1443 -1.2039 0.0733 179.9267 -179.4256 0.4278 179.8677 -0.247 0.2173 -179.8973 -179.6203 0.494 0.5259 -179.3597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2052.8270116765 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= 1.25D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.31D-07 NBFU= 622 Berny optimization. local minimum Step number 20 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00113 0.00317 0.00384 0.00417 0.00472 0.00572 0.01082 0.01404 0.01622 0.01799 0.02143 0.02195 0.02225 0.02256 0.02273 0.02282 0.02285 0.02293 0.02328 0.02478 0.02549 0.02609 0.03177 0.03464 0.04016 0.04130 0.04312 0.04667 0.04929 0.05149 0.05225 0.05322 0.05392 0.05511 0.05591 0.05685 0.05754 0.05936 0.06163 0.06399 0.06800 0.07227 0.07260 0.07392 0.07530 0.08715 0.09557 0.09999 0.10192 0.10919 0.13061 0.13360 0.14615 0.14904 0.15811 0.15957 0.15986 0.15999 0.16000 0.16003 0.16004 0.16009 0.16041 0.16071 0.16163 0.16323 0.17705 0.18073 0.20839 0.21972 0.22014 0.23150 0.23324 0.23711 0.23962 0.24363 0.25004 0.26025 0.26343 0.27175 0.27769 0.28309 0.28801 0.29264 0.30019 0.30474 0.30736 0.31227 0.32592 0.34207 0.34465 0.34502 0.34540 0.34640 0.34671 0.34682 0.34747 0.34808 0.34840 0.34927 0.34945 0.35008 0.35255 0.35510 0.35623 0.35852 0.35868 0.36071 0.36181 0.36424 0.38808 0.41579 0.43219 0.43334 0.47065 0.47725 0.48124 0.48512 0.50658 0.53060 0.55086 0.55936 0.61150 0.64483 0.93969 -2.19903020e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.32510 2.69920 1.82188 2.57011 2.76040 2.55428 2.50224 2.49972 2.57215 2.98837 2.93306 2.92692 2.94035 2.91717 2.90490 2.90764 2.90668 2.06477 2.93500 2.06409 2.06613 2.06786 2.06399 2.05736 2.05523 2.86698 2.07300 2.06064 2.06225 2.06642 2.06094 2.06742 2.06637 2.06375 2.64064 2.65103 2.03722 2.63422 2.04336 2.62990 2.05007 2.62578 2.04533 2.63183 2.04567 2.03977 1.90485 2.11766 1.90734 2.24454 1.79181 1.79316 1.92130 1.98680 1.87849 1.76802 1.89999 2.00532 1.78595 1.92010 2.00204 1.93086 1.95761 1.86764 1.80682 2.09634 1.82158 1.99083 1.87836 1.85436 1.86542 1.92806 1.92740 1.95786 1.92835 1.85774 1.84523 1.91912 1.93630 1.93606 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0.00005 0.00004 0.00005 0.00011 0.00010 0.00011 0.00006 0.00006 0.00006 -0.00011 -0.00010 -0.00011 -0.00017 -0.00016 -0.00018 -0.00013 -0.00012 -0.00014 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00020 -0.00015 -0.00022 -0.00018 -0.00018 -0.00014 0.00005 0.00004 0.00001 -0.00001 -0.00005 -0.00008 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 3.32505 2.69918 1.82188 2.57010 2.76040 2.55428 2.50223 2.49971 2.57216 2.98837 2.93307 2.92692 2.94038 2.91717 2.90490 2.90763 2.90669 2.06477 2.93499 2.06409 2.06613 2.06786 2.06399 2.05736 2.05523 2.86696 2.07300 2.06063 2.06225 2.06642 2.06095 2.06742 2.06637 2.06375 2.64063 2.65103 2.03722 2.63422 2.04336 2.62988 2.05008 2.62578 2.04533 2.63184 2.04567 2.03977 1.90487 2.11768 1.90733 2.24454 1.79183 1.79316 1.92132 1.98680 1.87847 1.76804 1.90000 2.00528 1.78596 1.92012 2.00203 1.93088 1.95760 1.86762 1.80683 2.09637 1.82157 1.99086 1.87834 1.85433 1.86544 1.92805 1.92738 1.95785 1.92836 1.85775 1.84523 1.91912 1.93630 1.93606 1.96864 1.85951 2.02937 1.85424 1.85200 1.95163 1.88213 1.88804 1.98809 1.86128 1.93538 1.89253 1.92493 1.85520 1.97256 1.90489 1.93245 1.87088 1.88326 1.89756 1.93685 1.91322 1.97234 1.87786 1.89626 1.86361 2.11713 2.10979 2.05627 1.92748 2.13652 2.21915 2.12222 2.08800 2.07296 2.12045 2.09201 2.07072 2.07875 2.10291 2.10151 2.07875 2.10869 2.09574 2.00486 2.12349 2.15483 2.08883 2.08460 2.10975 -2.51455 -0.54350 1.70019 -2.99162 -0.01235 -2.02493 0.15914 2.16595 1.31312 -2.78600 -0.77918 0.01497 -3.13475 2.97900 -0.17073 0.00619 -3.13712 -0.01036 3.13985 0.00242 -3.13743 2.83074 0.77804 -1.32823 0.72260 -1.33009 2.84682 -1.39727 2.83322 0.72695 -2.82781 1.21024 -0.86396 -0.76645 -3.01158 1.19740 1.27806 -0.96708 -3.04128 -0.95006 -3.08372 1.12593 -3.03216 1.11736 -0.95617 1.28302 -0.85064 -2.92417 -0.41653 -2.55103 1.68175 1.62847 -0.50603 -2.55644 -2.57089 1.57779 -0.47262 1.03326 3.11322 -1.08184 -0.92728 1.15268 -3.04238 -3.06455 -0.98460 1.10353 0.97854 3.05033 -1.15653 3.00626 -1.20514 0.87119 -1.15642 0.91537 2.99170 0.51188 -1.57909 2.65157 2.82035 0.72938 -1.32314 -1.41029 2.78192 0.72940 -1.17261 3.02361 1.01104 2.95127 0.86432 -1.14826 0.88498 -1.20198 3.06863 -0.05175 2.02805 -2.17067 2.06396 -2.13943 -0.05496 -2.14940 -0.06960 2.01487 2.12601 -1.01637 -2.08799 1.05282 -0.06319 3.07762 -3.12283 0.01818 0.01952 -3.12265 3.12687 -0.01699 -0.01548 3.12385 -0.00892 3.12514 3.13325 -0.01588 0.00094 -3.14090 -3.13841 0.00292 3.13609 -0.00638 0.00203 -3.14044 -3.13220 0.01027 0.00964 -3.13107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000988 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.051047e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7596 1.4284 0.9641 1.36 1.4607 1.3517 1.3241 1.3228 1.3611 1.5814 1.5521 1.5489 1.556 1.5437 1.5372 1.5387 1.5381 1.0926 1.5531 1.0923 1.0933 1.0943 1.0922 1.0887 1.0876 1.5171 1.097 1.0904 1.0913 1.0935 1.0906 1.094 1.0935 1.0921 1.3974 1.4029 1.078 1.394 1.0813 1.3917 1.0849 1.3895 1.0823 1.3927 1.0825 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 109.1399 121.333 109.2826 128.6029 102.6633 102.7403 110.0823 113.8351 107.6296 101.3003 108.8612 114.8961 102.3275 110.0134 114.7087 110.6302 112.1626 107.0079 103.5232 120.1117 104.3687 114.066 107.6222 106.2472 106.8805 110.4697 110.4319 112.177 110.4866 106.4408 105.724 109.9577 110.9419 110.9278 112.7947 106.5425 116.2769 106.2393 106.1109 111.8205 107.836 108.1769 113.9108 106.6447 110.8886 108.4327 110.2898 106.2942 113.0179 109.1417 110.7221 107.1924 107.9042 108.7222 110.9738 109.6191 113.0067 107.5935 108.6479 106.7764 121.3013 120.8831 117.8157 110.4365 122.4142 127.1475 121.5945 119.6335 118.772 121.4928 119.8636 118.6435 119.1024 120.4879 120.4083 119.1033 120.8192 120.0775 114.8708 121.6663 123.4628 119.6808 119.4379 120.8813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -144.0954 -31.1654 97.3922 -171.4161 -0.7173 -116.0171 9.1225 124.1042 75.2401 -159.6202 -44.6385 0.8678 -179.6023 170.6929 -9.7773 0.3611 -179.7405 -0.5991 179.8988 0.1378 -179.7586 162.1932 44.5846 -76.0973 41.4075 -76.2011 163.1169 -80.0537 162.3377 41.6557 -162.0204 69.3466 -49.4984 -43.9155 -172.5485 68.6065 73.2255 -55.4075 -174.2525 -54.4382 -176.6893 64.5064 -173.7326 64.0163 -54.788 73.5099 -48.7412 -167.5455 -23.8722 -146.1704 96.3495 93.2955 -29.0027 -146.4829 -147.3093 90.3924 -27.0877 59.2065 178.3768 -61.9814 -53.122 66.0483 -174.3099 -175.5797 -56.4094 63.2324 56.07 174.7754 -66.2605 172.25 -69.0447 49.9195 -66.2541 52.4513 171.4154 29.3256 -90.4777 151.9211 161.588 41.7847 -75.8165 -80.8075 159.3893 41.7881 -67.1796 173.2462 57.9348 169.1052 49.531 -65.7803 50.7132 -68.861 175.8276 -2.959 116.2047 -124.3644 118.2626 -122.5737 -3.1428 -123.1456 -3.982 115.4489 121.8224 -58.225 -119.6201 60.3325 -3.6101 176.3425 -178.9281 1.0396 1.1179 -178.9144 179.1594 -0.9686 -0.8864 178.9856 -0.5111 179.0572 179.5209 -0.9108 0.0542 -179.9598 -179.8193 0.1667 179.6854 -0.3649 0.1168 -179.9336 -179.4626 0.5876 0.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0590258764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.039142 0.000000 6.884988 2.873913 0.000000 7.332582 4.089335 1.337611 0.000000 6.252299 4.268175 2.176932 2.240751 0.000000 6.985640 1.405142 2.538197 3.557318 4.471327 0.000000 8.265924 2.446534 3.860335 4.834246 5.884659 1.568380 0.000000 6.797208 2.480687 3.257431 3.843144 5.076081 1.543631 2.401054 0.000000 9.099826 3.680451 4.361268 4.976686 6.516004 2.426911 1.543485 2.447634 0.000000 8.284922 3.695128 4.011415 4.361723 6.041283 2.415536 2.476056 1.529235 1.541582 0.000000 7.598748 2.387961 1.447313 2.425154 3.582221 1.542096 2.522961 2.586903 3.035420 3.051515 0.000000 6.030275 3.251926 3.215139 3.395081 4.566532 2.665437 3.869427 1.529050 3.826333 2.557951 3.209252 0.000000 8.106380 2.814902 5.047883 6.091467 6.891067 2.549948 1.534374 3.009412 2.527676 3.291948 3.870091 4.467408 0.000000 9.202718 3.168230 4.255678 5.306405 6.171973 2.612179 1.529088 3.812718 2.545829 3.782501 2.901168 5.176819 2.455332 0.000000 4.521894 3.203411 3.577974 3.908205 4.312998 3.276913 4.640323 2.550009 4.989767 3.907396 3.920163 1.508391 4.962204 5.874188 0.000000 6.226308 3.051397 1.341353 2.185969 1.310646 3.312048 4.670823 4.162766 5.455711 5.165083 2.515949 4.001863 5.650966 4.922251 3.860331 0.000000 3.984380 3.783113 3.452880 3.594818 3.445749 4.045086 5.559896 3.666615 6.008300 4.982424 4.272345 2.526818 6.034774 6.593484 1.390520 3.370468 0.000000 3.982842 3.472446 4.711285 5.229689 5.417983 3.836499 4.956274 3.102028 5.441709 4.486025 4.846287 2.529254 4.838808 6.252609 1.395831 4.853825 2.384272 0.000000 2.698596 4.474285 4.488111 4.724458 3.966295 5.069835 6.553624 4.827584 7.179905 6.235644 5.373966 3.809562 6.836704 7.518902 2.424672 4.034454 1.386460 2.766957 0.000000 2.697164 4.215668 5.524530 6.072521 5.777515 4.905409 6.047460 4.410630 6.709652 5.842986 5.846110 3.810059 5.801006 7.221869 2.426642 5.348252 2.766109 1.385352 2.404501 0.000000 6.935591 4.705169 2.072188 1.312209 1.347768 4.510367 5.893764 4.847644 6.204181 5.567697 3.458651 4.187872 7.051983 6.295659 4.285046 2.075173 3.536977 5.581483 4.382192 6.165380 0.000000 1.727346 4.655711 5.420656 5.851954 5.143506 5.428565 6.758212 5.121345 7.476365 6.591054 6.063218 4.302960 6.726506 7.794892 2.794570 4.985340 2.391318 2.392594 1.383870 1.386360 5.649838 0.000000 6.547630 2.617265 4.159732 4.847027 5.834938 2.113933 2.613941 1.094213 2.831702 2.126258 3.479212 2.112575 2.605163 4.111480 2.695561 4.878469 3.990379 2.711896 4.955156 3.989312 5.753705 4.946129 0.000000 9.749499 4.450770 5.438459 6.054360 7.581478 3.341875 2.184530 3.202454 1.091218 2.199300 4.105432 4.595737 2.576906 3.044260 5.729200 6.498625 6.859137 5.990453 7.990437 7.252602 7.283037 8.154465 3.281112 0.000000 9.841750 4.282235 4.377333 4.862460 6.550041 2.974014 2.183432 3.210746 1.092502 2.180256 3.036291 4.419739 3.411895 2.597719 5.664168 5.550877 6.534367 6.292400 7.761204 7.557717 6.132740 8.205353 3.803617 1.742454 0.000000 8.654317 4.260767 3.791324 3.827914 5.775231 2.921710 3.206055 2.166271 2.187025 1.093013 3.015045 2.681047 4.268909 4.282392 4.160523 5.064577 5.032806 5.004145 6.376502 6.353125 5.085658 6.934071 3.017119 2.936981 2.319125 0.000000 8.582877 4.490221 5.009038 5.269557 6.953637 3.344296 3.261355 2.173434 2.205241 1.090460 4.126338 2.955598 3.697607 4.624823 4.262024 6.128671 5.463587 4.640346 6.677149 6.015368 6.440635 6.902695 2.352822 2.374489 2.909288 1.745220 0.000000 8.400571 3.345172 2.039473 2.446872 4.159094 2.195397 2.812652 2.775855 2.749007 2.702441 1.089088 3.355349 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2.466427 4.291152 0.000000 7.492134 5.788404 3.135984 2.102160 2.153597 5.535799 6.928333 5.708390 7.120981 6.353221 4.481331 4.855962 8.094024 7.351660 4.975518 3.138914 4.105088 6.323909 4.893081 6.876552 1.079401 6.252241 6.616494 8.188747 7.017499 5.750444 7.147444 4.561168 5.008854 5.544769 3.905601 8.204908 9.024931 8.174498 7.370511 8.412028 6.919220 5.499896 4.168995 3.034275 7.114430 4.677264 7.957058 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860837 0.1838304 0.1498421 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 2052.9196988456 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 -0.0601677004 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1989.6184842150 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 -0.0551879122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2036.1910288640 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 -0.0579423956 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2045.3990485940 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 -0.0593283045 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2038.3226167523 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 -0.0588818946 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2041.8841052403 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 -0.0590141914 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.6048197716 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 -0.0589287640 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.7286300503 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 -0.0589177624 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.9874072594 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 -0.0589495476 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.8635496554 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 -0.0589577671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.5827928869 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 -0.0589392199 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.1653182941 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 -0.0589078742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2038.9171938505 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 -0.0588856292 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2038.9265269165 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 -0.0588855002 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.0110166695 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 -0.0588945396 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.1540464175 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 -0.0589095966 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.2069777826 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 -0.0589165257 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.2070816711 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 -0.0589180750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.1996761582 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 -0.0589173311 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= 1.31D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.07D-07 NBFU= 622 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. 1 Closed 1 1 1 -1360.42929324807 -1360.07498112882 0.354312119257 -1361.02144603045 -0.946464901637 -1361.02515664278 -0.003710612322 -1361.03968207895 -0.014525436173 -1361.04043693222 -0.000754853271 -1361.04051376858 -0.000076836358 -1361.04052203233 -0.000008263757 -1361.04052256122 -0.000000528883 -1361.04052263772 -0.000000076498 -1361.04052264308 -0.000000005363 -1361.04052264371 -0.000000000630 -1361.04052264391 -0.000000000206 -1361.04052264388 0.000000000039 -1361.04052264384 0.000000000040 -1361.04052264 15 1.356601921652e+03 -7.293607584783e+03 2.523197154687e+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. -1.32480700e+00 -9.46696784e-01 5.42476567e-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 0.011274202 -0.000987516 0.009379112 0.005369203 -0.003937850 0.011004205 -0.007977849 0.003181944 0.008351557 -0.004684842 0.007732751 -0.016948420 0.012798461 -0.007111926 0.002536895 -0.004721719 0.002189172 -0.007745989 -0.003890023 -0.001245971 0.001999333 0.001772621 0.004797426 0.000591061 -0.005730925 0.001206022 -0.003168686 -0.000870330 0.003356224 -0.004395046 -0.006925102 -0.003093614 -0.001373009 0.001142084 0.000158569 -0.003770049 -0.000940469 0.003456718 0.004971707 -0.002327791 -0.004232364 0.000432993 -0.001080506 0.000427965 -0.001627747 -0.002542209 -0.004327791 0.016370624 0.000242383 -0.003131413 -0.004716247 -0.003669096 0.003551853 0.001356978 0.003478180 -0.003714731 -0.002545281 -0.001128086 0.003552244 0.004182049 0.011876864 -0.002820143 -0.012884947 -0.004916739 0.000284145 -0.003844220 0.000200236 -0.001699271 0.000222628 -0.000549576 0.000518558 0.000728369 0.000021408 -0.000852706 -0.000375338 0.000484304 -0.000579913 -0.000725635 0.000079115 0.001411927 0.000058935 0.000524710 0.000553062 0.000333234 0.000836858 0.000626960 0.001154644 -0.000253021 0.001309704 -0.000310403 -0.000430809 -0.000809070 0.000148052 0.000955513 0.000521132 -0.000819365 -0.001700641 0.000105446 -0.000147281 0.001802054 -0.001387592 0.000302692 0.001335875 -0.000475091 0.001245069 -0.001544239 0.000640107 0.000493372 0.000357286 -0.000388640 -0.001328619 0.001735692 0.000446645 0.000121049 -0.001089883 0.001126539 0.000115596 -0.000355476 -0.000873509 -0.000334453 -0.000807563 0.000458841 0.000027781 0.001073154 -0.000547622 0.000285878 0.000483999 0.000465229 0.001076904 0.000292694 0.000137551 -0.000429981 0.016948420 0.004155511 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.04361600794 -1361.04361701019 -0.000001002252 -1361.04361700287 0.000000007314 -1361.04361702440 -0.000000021530 -1361.04361702512 -0.000000000715 -1361.04361702533 -0.000000000209 -1361.04361702552 -0.000000000190 -1361.04361702525 0.000000000267 -1361.04361702538 -0.000000000126 -1361.04361703 9 1.356011738424e+03 -7.265905253238e+03 2.509709138961e+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) PT202875.200S Mon Jul 26 23:13:14 2021 -1.39078070e+00 -8.89834631e-01 5.42622506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.043617 2.531E-9 5.554E-6 0.2356644,1.2297009,-1.4653654,0.9358841,-2.0808566,-0.5903439 C01 [X(C17H22Cl1N3O1)] -1.5356588 0.7784272 -0.237316 -0.000010208 0.000002002 -0.000009834 -0.000004152 0.000001718 -0.000011458 -0.000013401 -0.000004879 -0.000007106 0.000015321 0.000011152 0.000011128 -0.000006807 -0.000003144 0.000006099 0.000004039 -0.000003455 0.000015347 0.000003613 -0.000001376 0.000005556 0.000001024 -0.000002958 -0.000005993 -0.000000560 0.000003533 -0.000004805 -0.000004309 -0.000000540 -0.000001812 -0.000004727 -0.000011981 -0.000001946 0.000011922 0.000004001 -0.000001423 -0.000012364 0.000004887 0.000001210 -0.000002118 -0.000002179 0.000001192 0.000001557 -0.000007873 -0.000010945 0.000015825 0.000008659 0.000004832 -0.000002201 0.000006812 0.000004292 0.000002452 0.000001236 0.000008596 -0.000008052 0.000007470 -0.000001238 -0.000009599 -0.000000109 -0.000009423 -0.000005476 -0.000004785 -0.000017476 0.000015539 -0.000003205 0.000008462 0.000003127 -0.000002476 -0.000005101 0.000001133 -0.000000595 0.000002038 0.000002322 -0.000003437 0.000003410 -0.000000945 0.000000030 0.000001881 -0.000000767 -0.000000363 0.000002136 0.000000653 0.000003228 0.000002347 0.000000920 -0.000001148 -0.000001218 -0.000004273 0.000000385 0.000001123 -0.000000552 -0.000000573 0.000004222 -0.000000004 -0.000006357 0.000004761 0.000000072 -0.000003404 0.000000288 0.000002891 -0.000000935 -0.000001144 0.000002618 0.000001553 -0.000000143 0.000001242 0.000000149 0.000003096 0.000001449 0.000000703 0.000000072 0.000000880 0.000001886 0.000000737 -0.000001156 0.000003592 -0.000000162 -0.000000251 -0.000001059 -0.000000740 0.000000689 0.000001404 -0.000001051 0.000001483 0.000001003 -0.000000360 0.000000716 0.000001740 0.000000037 0.000000435 -0.000000310 0.000000517 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-CIBELES2-324 PAULAPLA Optimization metconazole_trans CONF44 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_trans CONF44 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_trans/gas/CONF44/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 1.7596 1.4284 0.9641 1.36 1.4607 1.3517 1.3241 1.3228 1.3611 1.5814 1.5521 1.5489 1.556 1.5437 1.5372 1.5387 1.5381 1.0926 1.5531 1.0923 1.0933 1.0943 1.0922 1.0887 1.0876 1.5171 1.097 1.0904 1.0913 1.0935 1.0906 1.094 1.0935 1.0921 1.3974 1.4029 1.078 1.394 1.0813 1.3917 1.0849 1.3895 1.0823 1.3927 1.0825 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 109.1399 121.333 109.2826 128.6029 102.6633 102.7403 110.0823 113.8351 107.6296 101.3003 108.8612 114.8961 102.3275 110.0134 114.7087 110.6302 112.1626 107.0079 103.5232 120.1117 104.3687 114.066 107.6222 106.2472 106.8805 110.4697 110.4319 112.177 110.4866 106.4408 105.724 109.9577 110.9419 110.9278 112.7947 106.5425 116.2769 106.2393 106.1109 111.8205 107.836 108.1769 113.9108 106.6447 110.8886 108.4327 110.2898 106.2942 113.0179 109.1417 110.7221 107.1924 107.9042 108.7222 110.9738 109.6191 113.0067 107.5935 108.6479 106.7764 121.3013 120.8831 117.8157 110.4365 122.4142 127.1475 121.5945 119.6335 118.772 121.4928 119.8636 118.6435 119.1024 120.4879 120.4083 119.1033 120.8192 120.0775 114.8708 121.6663 123.4628 119.6808 119.4379 120.8813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -144.0954 -31.1654 97.3922 -171.4161 -0.7173 -116.0171 9.1225 124.1042 75.2401 -159.6202 -44.6385 0.8678 -179.6023 170.6929 -9.7773 0.3611 -179.7405 -0.5991 179.8988 0.1378 -179.7586 162.1932 44.5846 -76.0973 41.4075 -76.2011 163.1169 -80.0537 162.3377 41.6557 -162.0204 69.3466 -49.4984 -43.9155 -172.5485 68.6065 73.2255 -55.4075 -174.2525 -54.4382 -176.6893 64.5064 -173.7326 64.0163 -54.788 73.5099 -48.7412 -167.5455 -23.8722 -146.1704 96.3495 93.2955 -29.0027 -146.4829 -147.3093 90.3924 -27.0877 59.2065 178.3768 -61.9814 -53.122 66.0483 -174.3099 -175.5797 -56.4094 63.2324 56.07 174.7754 -66.2605 172.25 -69.0447 49.9195 -66.2541 52.4513 171.4154 29.3256 -90.4777 151.9211 161.588 41.7847 -75.8165 -80.8075 159.3893 41.7881 -67.1796 173.2462 57.9348 169.1052 49.531 -65.7803 50.7132 -68.861 175.8276 -2.959 116.2047 -124.3644 118.2626 -122.5737 -3.1428 -123.1456 -3.982 115.4489 121.8224 -58.225 -119.6201 60.3325 -3.6101 176.3425 -178.9281 1.0396 1.1179 -178.9144 179.1594 -0.9686 -0.8864 178.9856 -0.5111 179.0572 179.5209 -0.9108 0.0542 -179.9598 -179.8193 0.1667 179.6854 -0.3649 0.1168 -179.9336 -179.4626 0.5876 0.5513 -179.3985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00124 0.00204 0.00238 0.00298 0.00391 0.00684 0.00973 0.01370 0.01548 0.01584 0.01730 0.01757 0.01954 0.02099 0.02287 0.02331 0.02476 0.02517 0.02628 0.02825 0.02942 0.03637 0.03684 0.03930 0.04092 0.04200 0.04249 0.04314 0.04469 0.04507 0.04534 0.04653 0.04676 0.04818 0.04948 0.05179 0.05621 0.05788 0.05951 0.06258 0.06382 0.06718 0.07216 0.07280 0.07715 0.08114 0.08453 0.08756 0.09324 0.10396 0.10696 0.11291 0.11529 0.11584 0.11804 0.11887 0.12204 0.12378 0.12623 0.13034 0.13836 0.14621 0.15127 0.15785 0.15955 0.16070 0.16587 0.16773 0.17755 0.17958 0.19118 0.19399 0.19902 0.20456 0.21919 0.22549 0.22829 0.23044 0.23525 0.24392 0.25272 0.25562 0.25798 0.26388 0.26994 0.27119 0.28847 0.29447 0.31022 0.31856 0.32172 0.32463 0.32807 0.32966 0.33114 0.33223 0.33395 0.33482 0.33648 0.33702 0.33984 0.34098 0.34354 0.34441 0.34594 0.35186 0.35421 0.35661 0.35959 0.36076 0.36187 0.36707 0.37189 0.37415 0.40887 0.40987 0.41849 0.46116 0.46187 0.46329 0.50380 0.50643 0.51895 0.59435 0.79778 Angle between quadratic step and forces= 72.74 degrees. 1 2 0.00039859 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32510 2.69920 1.82188 2.57011 2.76040 2.55428 2.50224 2.49972 2.57215 2.98837 2.93306 2.92692 2.94035 2.91717 2.90490 2.90764 2.90668 2.06477 2.93500 2.06409 2.06613 2.06786 2.06399 2.05736 2.05523 2.86698 2.07300 2.06064 2.06225 2.06642 2.06094 2.06742 2.06637 2.06375 2.64064 2.65103 2.03722 2.63422 2.04336 2.62990 2.05007 2.62578 2.04533 2.63183 2.04567 2.03977 1.90485 2.11766 1.90734 2.24454 1.79181 1.79316 1.92130 1.98680 1.87849 1.76802 1.89999 2.00532 1.78595 1.92010 2.00204 1.93086 1.95761 1.86764 1.80682 2.09634 1.82158 1.99083 1.87836 1.85436 1.86542 1.92806 1.92740 1.95786 1.92835 1.85774 1.84523 1.91912 1.93630 1.93606 1.96864 1.85952 2.02941 1.85423 1.85198 1.95164 1.88209 1.88804 1.98812 1.86130 1.93537 1.89251 1.92492 1.85518 1.97253 1.90488 1.93247 1.87086 1.88328 1.89756 1.93686 1.91321 1.97234 1.87786 1.89626 1.86360 2.11711 2.10981 2.05627 1.92748 2.13653 2.21914 2.12222 2.08800 2.07296 2.12045 2.09201 2.07072 2.07873 2.10291 2.10152 2.07874 2.10869 2.09575 2.00487 2.12348 2.15483 2.08882 2.08458 2.10978 -2.51494 -0.54394 1.69981 -2.99177 -0.01252 -2.02488 0.15922 2.16603 1.31319 -2.78590 -0.77909 0.01515 -3.13465 2.97915 -0.17065 0.00630 -3.13706 -0.01046 3.13983 0.00241 -3.13738 2.83080 0.77815 -1.32815 0.72270 -1.32996 2.84693 -1.39720 2.83333 0.72703 -2.82779 1.21033 -0.86391 -0.76647 -3.01154 1.19741 1.27803 -0.96704 -3.04128 -0.95013 -3.08381 1.12585 -3.03221 1.11730 -0.95623 1.28299 -0.85069 -2.92422 -0.41665 -2.55115 1.68162 1.62831 -0.50619 -2.55661 -2.57103 1.57765 -0.47277 1.03335 3.11326 -1.08178 -0.92715 1.15276 -3.04228 -3.06444 -0.98453 1.10361 0.97861 3.05041 -1.15646 3.00633 -1.20506 0.87126 -1.15635 0.91545 2.99176 0.51183 -1.57913 2.65152 2.82024 0.72928 -1.32325 -1.41036 2.78187 0.72934 -1.17251 3.02372 1.01115 2.95144 0.86448 -1.14808 0.88511 -1.20185 3.06877 -0.05164 2.02815 -2.17057 2.06407 -2.13932 -0.05485 -2.14930 -0.06950 2.01496 2.12620 -1.01622 -2.08777 1.05300 -0.06301 3.07776 -3.12288 0.01814 0.01951 -3.12265 3.12692 -0.01691 -0.01547 3.12389 -0.00892 3.12514 3.13323 -0.01590 0.00095 -3.14089 -3.13844 0.00291 3.13610 -0.00637 0.00204 -3.14043 -3.13221 0.01026 0.00962 -3.13109 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00009 -0.00000 0.00004 -0.00003 0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00005 0.00002 -0.00000 -0.00005 -0.00001 0.00000 0.00003 -0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00007 0.00002 0.00001 -0.00005 0.00008 0.00001 -0.00008 -0.00003 0.00002 0.00004 0.00002 0.00004 0.00003 0.00000 -0.00005 0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00005 -0.00005 -0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00046 0.00051 0.00041 0.00010 0.00014 -0.00016 -0.00026 -0.00024 -0.00021 -0.00031 -0.00028 -0.00014 -0.00010 -0.00009 -0.00006 -0.00010 -0.00003 0.00007 0.00004 0.00002 -0.00005 -0.00003 -0.00009 -0.00004 -0.00006 -0.00012 -0.00008 0.00002 -0.00004 0.00000 0.00001 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0.00014 -0.00016 -0.00026 -0.00024 -0.00021 -0.00031 -0.00028 -0.00014 -0.00010 -0.00009 -0.00006 -0.00010 -0.00003 0.00007 0.00004 0.00002 -0.00005 -0.00003 -0.00009 -0.00004 -0.00006 -0.00012 -0.00008 0.00002 -0.00004 0.00000 0.00001 -0.00008 -0.00001 0.00006 -0.00003 0.00003 0.00006 -0.00003 0.00003 0.00025 0.00032 0.00028 0.00020 0.00027 0.00023 0.00021 0.00028 0.00024 0.00003 0.00002 0.00002 0.00009 0.00009 0.00008 0.00006 0.00006 0.00005 -0.00017 -0.00009 -0.00010 -0.00021 -0.00013 -0.00015 -0.00021 -0.00013 -0.00014 -0.00020 -0.00022 -0.00018 -0.00022 -0.00024 -0.00020 -0.00020 -0.00022 -0.00019 -0.00004 -0.00007 -0.00007 0.00003 0.00000 -0.00000 -0.00003 -0.00006 -0.00006 -0.00022 -0.00020 -0.00024 -0.00030 -0.00028 -0.00033 -0.00026 -0.00024 -0.00028 0.00001 0.00004 0.00005 0.00002 0.00005 0.00006 0.00005 0.00008 0.00009 -0.00044 -0.00034 -0.00050 -0.00040 -0.00042 -0.00031 0.00011 0.00010 0.00001 0.00000 -0.00011 -0.00016 -0.00001 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00004 3.32503 2.69916 1.82188 2.57010 2.76039 2.55429 2.50223 2.49970 2.57218 2.98837 2.93307 2.92695 2.94037 2.91717 2.90490 2.90764 2.90671 2.06477 2.93499 2.06409 2.06612 2.06786 2.06399 2.05735 2.05523 2.86694 2.07300 2.06063 2.06224 2.06642 2.06095 2.06742 2.06637 2.06375 2.64062 2.65104 2.03721 2.63422 2.04336 2.62987 2.05008 2.62577 2.04534 2.63185 2.04567 2.03977 1.90487 2.11770 1.90733 2.24452 1.79183 1.79316 1.92132 1.98681 1.87851 1.76804 1.90001 2.00523 1.78595 1.92014 2.00202 1.93090 1.95761 1.86760 1.80684 2.09636 1.82157 1.99087 1.87833 1.85431 1.86544 1.92806 1.92735 1.95785 1.92835 1.85777 1.84523 1.91914 1.93627 1.93607 1.96863 1.85952 2.02935 1.85424 1.85200 1.95159 1.88218 1.88805 1.98804 1.86127 1.93539 1.89255 1.92494 1.85523 1.97257 1.90488 1.93242 1.87091 1.88324 1.89757 1.93682 1.91322 1.97233 1.87786 1.89628 1.86363 2.11716 2.10976 2.05627 1.92748 2.13649 2.21918 2.12222 2.08802 2.07295 2.12045 2.09200 2.07073 2.07875 2.10290 2.10151 2.07876 2.10870 2.09573 2.00486 2.12350 2.15483 2.08884 2.08460 2.10975 -2.51448 -0.54343 1.70023 -2.99167 -0.01238 -2.02504 0.15896 2.16579 1.31298 -2.78621 -0.77937 0.01501 -3.13476 2.97906 -0.17070 0.00620 -3.13710 -0.01039 3.13986 0.00243 -3.13743 2.83078 0.77806 -1.32819 0.72264 -1.33008 2.84685 -1.39718 2.83329 0.72703 -2.82778 1.21025 -0.86392 -0.76641 -3.01157 1.19744 1.27808 -0.96708 -3.04125 -0.94988 -3.08349 1.12613 -3.03201 1.11757 -0.95600 1.28320 -0.85041 -2.92398 -0.41662 -2.55113 1.68163 1.62841 -0.50611 -2.55653 -2.57097 1.57770 -0.47272 1.03318 3.11317 -1.08188 -0.92737 1.15263 -3.04243 -3.06465 -0.98466 1.10347 0.97841 3.05019 -1.15665 3.00611 -1.20529 0.87106 -1.15655 0.91523 2.99158 0.51178 -1.57920 2.65145 2.82027 0.72928 -1.32325 -1.41039 2.78181 0.72927 -1.17272 3.02352 1.01092 2.95114 0.86420 -1.14841 0.88486 -1.20209 3.06849 -0.05164 2.02819 -2.17052 2.06409 -2.13927 -0.05479 -2.14925 -0.06942 2.01506 2.12576 -1.01655 -2.08827 1.05260 -0.06342 3.07744 -3.12277 0.01825 0.01953 -3.12264 3.12681 -0.01706 -0.01549 3.12383 -0.00892 3.12514 3.13324 -0.01588 0.00094 -3.14091 -3.13840 0.00293 3.13608 -0.00639 0.00201 -3.14046 -3.13219 0.01028 0.00966 -3.13106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001824 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.452905e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2039.1996761582 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 -0.0589173311 0.000000 6.048400 0.000000 6.955310 2.898590 0.000000 7.420867 4.127278 1.360042 0.000000 6.358193 4.315790 2.196677 2.263179 0.000000 7.026347 1.428356 2.556553 3.582894 4.516418 0.000000 8.294646 2.468226 3.895924 4.880910 5.943013 1.581377 0.000000 6.833571 2.498204 3.281353 3.863870 5.121339 1.552109 2.423161 0.000000 9.139716 3.711166 4.415683 5.036610 6.590213 2.443860 1.555967 2.464741 0.000000 8.332326 3.722764 4.051792 4.398592 6.100491 2.427630 2.497346 1.538655 1.553137 0.000000 7.655426 2.404001 1.460740 2.459604 3.613524 1.548858 2.546240 2.613819 3.085134 3.093934 0.000000 6.078516 3.266012 3.230785 3.400297 4.598200 2.677754 3.899117 1.538147 3.857907 2.581388 3.236831 0.000000 8.086210 2.809378 5.073236 6.131019 6.935119 2.560214 1.543700 3.032144 2.548847 3.324121 3.888165 4.493722 0.000000 9.237818 3.196475 4.283258 5.349546 6.222885 2.626026 1.537206 3.837383 2.566830 3.806407 2.909217 5.206278 2.476737 0.000000 4.561522 3.213654 3.611767 3.939075 4.367157 3.298018 4.668231 2.561107 5.019762 3.931334 3.956900 1.517139 4.970356 5.907248 0.000000 6.311656 3.093158 1.351665 2.211525 1.322794 3.351980 4.720532 4.206887 5.522546 5.221306 2.534666 4.035815 5.686499 4.961618 3.913425 0.000000 4.022518 3.718991 3.434629 3.606766 3.447830 4.015747 5.542564 3.659299 6.019982 5.004398 4.257602 2.541099 5.991993 6.569428 1.397367 3.349624 0.000000 4.020446 3.551976 4.789906 5.288876 5.520699 3.908549 5.024336 3.134817 5.484628 4.510418 4.926456 2.540597 4.886329 6.338045 1.402863 4.965711 2.397944 0.000000 2.729121 4.413871 4.489659 4.758173 3.992189 5.051312 6.537232 4.826929 7.191799 6.259900 5.370378 3.830202 6.783851 7.497116 2.436555 4.032916 1.393970 2.782903 0.000000 2.728463 4.275067 5.604733 6.143019 5.891608 4.966603 6.100913 4.438146 6.745656 5.867627 5.920201 3.827970 5.822304 7.294969 2.438149 5.462874 2.782416 1.391681 2.420091 0.000000 7.040755 4.750371 2.095856 1.324131 1.361123 4.548212 5.949949 4.881736 6.274668 5.617612 3.495898 4.205909 7.097427 6.347057 4.327909 2.096800 3.558665 5.655710 4.428368 6.253800 0.000000 1.759569 4.645904 5.463668 5.907198 5.223359 5.444384 6.768061 5.129328 7.493582 6.610797 6.095666 4.319054 6.696334 7.812981 2.801994 5.048604 2.399584 2.400381 1.389503 1.392705 5.723035 0.000000 6.551039 2.606392 4.168840 4.858919 5.865089 2.108219 2.622567 1.092630 2.840377 2.139911 3.490033 2.121356 2.615983 4.126205 2.688309 4.905536 3.961651 2.727829 4.926324 3.991937 5.776324 4.924284 0.000000 9.758555 4.467190 5.489821 6.113965 7.651227 3.352411 2.191526 3.211116 1.092271 2.210431 4.152759 4.619570 2.589968 3.071375 5.742326 6.560238 6.858014 6.006604 7.983544 7.258061 7.351625 8.145075 3.280622 0.000000 9.901971 4.321863 4.445295 4.938618 6.637993 2.993905 2.191852 3.230624 1.093349 2.190043 3.095945 4.457369 3.429743 2.610986 5.706599 5.628614 6.562458 6.346302 7.791886 7.608843 6.219382 8.241030 3.813917 1.750561 0.000000 8.720763 4.282572 3.823320 3.857528 5.826827 2.921846 3.216437 2.171234 2.196311 1.094266 3.046495 2.706410 4.293883 4.289751 4.193175 5.110790 5.072834 5.032247 6.420894 6.387030 5.129873 6.970065 3.029550 2.955168 2.327745 0.000000 8.617666 4.516805 5.046338 5.299263 7.007925 3.359668 3.289220 2.182135 2.218019 1.092215 4.169069 2.974133 3.741592 4.658031 4.275798 6.182525 5.487464 4.639732 6.700017 6.017004 6.483150 6.910416 2.376482 2.389239 2.917843 1.752412 0.000000 8.476898 3.363819 2.051465 2.481372 4.187984 2.199501 2.830309 2.814776 2.803035 2.759544 1.088707 3.403496 4.312135 3.195186 4.447396 3.329088 4.830119 5.494371 6.068819 6.614515 3.725674 6.846874 3.815883 3.884890 2.527822 2.399118 3.828866 0.000000 8.174747 2.658756 2.048975 3.146785 3.887820 2.147952 2.692955 3.511221 3.499861 3.911111 1.087581 4.275626 4.007953 2.452324 4.858065 2.725328 5.064892 5.724593 6.036972 6.606583 4.000266 6.729802 4.247078 4.490545 3.367926 3.931252 4.991311 1.762626 0.000000 6.517458 4.229362 4.244898 4.222677 5.566035 3.554215 4.527510 2.129766 4.180048 2.703915 4.175874 1.096987 4.993065 5.931133 2.134842 5.099454 3.231863 2.823055 4.435394 4.141234 5.037986 4.785991 2.463141 4.769763 4.812296 2.798555 2.691248 4.153959 5.229739 0.000000 6.540627 3.666216 2.663684 2.475012 3.971972 2.951043 4.253682 2.179685 4.124024 2.891758 2.948422 1.090443 5.140176 5.367996 2.153633 3.595417 2.627763 3.434150 4.020017 4.590978 3.334049 4.809675 3.042155 5.018465 4.471891 2.603313 3.456163 2.946974 4.023102 1.750338 0.000000 7.671486 3.086527 5.361408 6.302473 7.171642 2.827873 2.211647 2.731578 2.778022 3.101233 4.312919 4.078884 1.091296 3.459837 4.513987 6.006077 5.691250 4.240923 6.468887 5.226676 7.261765 6.256297 1.991321 2.704610 3.823903 4.169665 3.248951 4.685116 4.666365 4.398092 4.893787 0.000000 9.111891 3.848507 5.977366 7.009108 7.904464 3.509179 2.164671 3.942569 2.823325 3.894668 4.685293 5.447002 1.093505 2.660672 6.020251 6.638123 7.072029 5.899023 7.874689 6.831891 8.032750 7.754989 3.537011 2.485393 3.576590 4.850026 4.185315 4.973096 4.684767 5.850989 6.066897 1.758447 0.000000 7.596083 2.500563 5.132525 6.324614 6.766780 2.815887 2.182622 3.557329 3.500956 4.182081 4.104106 4.871502 1.090604 2.740703 5.045807 5.490083 5.921369 4.855975 6.526549 5.570889 7.136892 6.357755 3.097006 3.659460 4.297975 5.101966 4.671585 4.753283 4.073194 5.501681 5.522715 1.764122 1.775037 0.000000 8.833988 2.925689 4.283970 5.502245 5.965428 2.859415 2.182623 4.274348 3.516588 4.579975 3.120772 5.536966 2.770239 1.094032 5.979888 4.666017 6.496793 6.347384 7.263416 7.131211 6.321271 7.543409 4.483153 4.040023 3.651005 5.082854 5.455620 3.699062 2.448598 6.376709 5.715456 3.795824 3.076191 2.584268 0.000000 10.078576 4.105610 5.362686 6.387601 7.315750 3.557096 2.165055 4.576914 2.877925 4.329227 3.962141 6.036656 2.633819 1.093474 6.780878 6.052548 7.543616 7.088315 8.458711 8.053125 7.420635 8.677954 4.718761 3.001758 2.894829 4.888041 5.020710 4.119642 3.518620 6.654421 6.272589 3.646520 2.347730 2.988311 1.765157 0.000000 9.743746 3.738423 4.025348 4.940838 5.976960 2.966898 2.206334 4.162404 2.780158 3.949536 2.677309 5.391068 3.458198 1.092089 6.225166 4.810331 6.766687 6.861633 7.782716 7.867487 5.970914 8.271993 4.688776 3.438334 2.395622 4.156068 4.892016 2.713806 2.093720 6.127759 5.335720 4.350295 3.644554 3.785726 1.775846 1.754340 0.000000 5.148535 0.964097 2.969077 4.049117 4.067916 1.967918 3.234095 2.501422 4.278080 3.950755 2.873019 2.835335 3.453833 4.127162 2.411280 3.018369 2.868000 2.719980 3.489402 3.369925 4.521819 3.693279 2.533816 5.030456 4.949099 4.467593 4.638440 3.793290 3.336687 3.800889 3.320644 3.456957 4.537862 3.159380 3.888718 5.028205 4.622594 0.000000 6.100072 2.715434 2.133394 3.235871 2.152731 3.371708 4.605478 4.448623 5.669436 5.565284 2.855624 4.509433 5.376348 4.713159 4.210581 1.078049 3.738481 5.016556 4.182265 5.367552 3.154913 4.982253 4.965218 6.638933 5.862479 5.642869 6.521822 3.834024 2.770450 5.603655 4.294857 5.780599 6.313981 4.989164 4.201053 5.768790 4.723933 2.739527 0.000000 4.865277 4.050444 2.905984 2.765662 2.687118 4.139235 5.707603 3.904830 6.085869 5.074043 3.984050 2.743553 6.408792 6.607870 2.148497 2.868011 1.081298 3.383108 2.136201 3.863599 2.568190 3.373872 4.462241 7.018797 6.458906 4.921486 5.665377 4.441911 4.796140 3.477336 2.376207 6.223466 7.465930 6.403421 6.576486 7.633579 6.629178 3.358281 3.530433 0.000000 4.864121 3.774039 5.328669 5.867595 6.362980 3.952709 4.773795 2.981099 5.101980 4.165514 5.183663 2.745710 4.423254 6.190813 2.158830 5.681053 3.387069 1.084853 3.867630 2.135678 6.416713 3.377548 2.271809 5.447942 6.060930 4.847809 4.093182 5.657591 5.978490 2.771722 3.795629 3.601969 5.341318 4.524539 6.310384 6.808661 6.801840 3.132079 5.699886 4.289413 0.000000 2.871009 5.128145 4.819594 4.973239 3.800089 5.800741 7.326585 5.718968 8.018093 7.119207 5.896330 4.695513 7.666281 8.158879 3.415145 4.141256 2.155358 3.865234 1.082343 3.400796 4.354887 2.150495 5.914473 8.868137 8.532851 7.182359 7.625845 6.600481 6.481452 5.330763 4.694837 7.434832 8.759355 7.356881 7.856423 9.162610 8.363047 4.264789 4.318275 2.463651 4.949960 0.000000 2.862700 4.925043 6.578570 7.181663 6.913256 5.678741 6.635985 5.137611 7.307245 6.507027 6.774129 4.696662 6.116290 7.838095 3.420109 6.427357 3.864908 2.156920 3.398201 1.082521 7.321209 2.150033 4.502768 7.692644 8.243765 7.135046 6.544750 7.480521 7.410643 4.895917 5.550143 5.442637 7.048732 5.809841 7.649848 8.501092 8.512995 4.099708 6.229954 4.946044 2.466427 4.291152 0.000000 7.492134 5.788404 3.135984 2.102160 2.153597 5.535799 6.928333 5.708390 7.120981 6.353221 4.481331 4.855962 8.094024 7.351660 4.975518 3.138914 4.105088 6.323909 4.893081 6.876552 1.079401 6.252241 6.616494 8.188747 7.017499 5.750444 7.147444 4.561168 5.008854 5.544769 3.905601 8.204908 9.024931 8.174498 7.370511 8.412028 6.919220 5.499896 4.168995 3.034275 7.114430 4.677264 7.957058 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860837 0.1838304 0.1498421 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= 1.31D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.07D-07 NBFU= 622 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. 1 Closed 1 1 1 -1361.04361702533 -1361.04361703 1 1.356011737769e+03 -7.265905253127e+03 2.509709139506e+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. 13603 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= 840000000 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 82.58% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 2.29D+02 5.51D+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= 5.04D+01 1.48D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.66D-01 6.06D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 2.30D-03 2.95D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 5.96D-06 1.78D-04. 118 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 1.06D-08 9.05D-06. 36 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.33D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.57D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 817 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.729 11.378 222.302 -19.868 5.666 186.251 367.971 17.030 348.353 -48.524 12.454 304.781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128186.600S Tue Jul 27 01:29:33 2021 -1.39078114e+00 -8.89834070e-01 5.42622984e-01 2.69728948e+02 1.13780324e+01 2.22302083e+02 -1.98680988e+01 5.66617361e+00 1.86251363e+02 -7.2367 -4.6872 -3.1836 -0.0009 -0.0005 0.0005 19.0034 35.4061 41.9107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N: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 27-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=checkguess=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_trans/gas/CONF44/ #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_trans CONF44 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 2039.1996761582 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 -0.0589173311 0.000000 6.048400 0.000000 6.955310 2.898590 0.000000 7.420867 4.127278 1.360042 0.000000 6.358193 4.315790 2.196677 2.263179 0.000000 7.026347 1.428356 2.556553 3.582894 4.516418 0.000000 8.294646 2.468226 3.895924 4.880910 5.943013 1.581377 0.000000 6.833571 2.498204 3.281353 3.863870 5.121339 1.552109 2.423161 0.000000 9.139716 3.711166 4.415683 5.036610 6.590213 2.443860 1.555967 2.464741 0.000000 8.332326 3.722764 4.051792 4.398592 6.100491 2.427630 2.497346 1.538655 1.553137 0.000000 7.655426 2.404001 1.460740 2.459604 3.613524 1.548858 2.546240 2.613819 3.085134 3.093934 0.000000 6.078516 3.266012 3.230785 3.400297 4.598200 2.677754 3.899117 1.538147 3.857907 2.581388 3.236831 0.000000 8.086210 2.809378 5.073236 6.131019 6.935119 2.560214 1.543700 3.032144 2.548847 3.324121 3.888165 4.493722 0.000000 9.237818 3.196475 4.283258 5.349546 6.222885 2.626026 1.537206 3.837383 2.566830 3.806407 2.909217 5.206278 2.476737 0.000000 4.561522 3.213654 3.611767 3.939075 4.367157 3.298018 4.668231 2.561107 5.019762 3.931334 3.956900 1.517139 4.970356 5.907248 0.000000 6.311656 3.093158 1.351665 2.211525 1.322794 3.351980 4.720532 4.206887 5.522546 5.221306 2.534666 4.035815 5.686499 4.961618 3.913425 0.000000 4.022518 3.718991 3.434629 3.606766 3.447830 4.015747 5.542564 3.659299 6.019982 5.004398 4.257602 2.541099 5.991993 6.569428 1.397367 3.349624 0.000000 4.020446 3.551976 4.789906 5.288876 5.520699 3.908549 5.024336 3.134817 5.484628 4.510418 4.926456 2.540597 4.886329 6.338045 1.402863 4.965711 2.397944 0.000000 2.729121 4.413871 4.489659 4.758173 3.992189 5.051312 6.537232 4.826929 7.191799 6.259900 5.370378 3.830202 6.783851 7.497116 2.436555 4.032916 1.393970 2.782903 0.000000 2.728463 4.275067 5.604733 6.143019 5.891608 4.966603 6.100913 4.438146 6.745656 5.867627 5.920201 3.827970 5.822304 7.294969 2.438149 5.462874 2.782416 1.391681 2.420091 0.000000 7.040755 4.750371 2.095856 1.324131 1.361123 4.548212 5.949949 4.881736 6.274668 5.617612 3.495898 4.205909 7.097427 6.347057 4.327909 2.096800 3.558665 5.655710 4.428368 6.253800 0.000000 1.759569 4.645904 5.463668 5.907198 5.223359 5.444384 6.768061 5.129328 7.493582 6.610797 6.095666 4.319054 6.696334 7.812981 2.801994 5.048604 2.399584 2.400381 1.389503 1.392705 5.723035 0.000000 6.551039 2.606392 4.168840 4.858919 5.865089 2.108219 2.622567 1.092630 2.840377 2.139911 3.490033 2.121356 2.615983 4.126205 2.688309 4.905536 3.961651 2.727829 4.926324 3.991937 5.776324 4.924284 0.000000 9.758555 4.467190 5.489821 6.113965 7.651227 3.352411 2.191526 3.211116 1.092271 2.210431 4.152759 4.619570 2.589968 3.071375 5.742326 6.560238 6.858014 6.006604 7.983544 7.258061 7.351625 8.145075 3.280622 0.000000 9.901971 4.321863 4.445295 4.938618 6.637993 2.993905 2.191852 3.230624 1.093349 2.190043 3.095945 4.457369 3.429743 2.610986 5.706599 5.628614 6.562458 6.346302 7.791886 7.608843 6.219382 8.241030 3.813917 1.750561 0.000000 8.720763 4.282572 3.823320 3.857528 5.826827 2.921846 3.216437 2.171234 2.196311 1.094266 3.046495 2.706410 4.293883 4.289751 4.193175 5.110790 5.072834 5.032247 6.420894 6.387030 5.129873 6.970065 3.029550 2.955168 2.327745 0.000000 8.617666 4.516805 5.046338 5.299263 7.007925 3.359668 3.289220 2.182135 2.218019 1.092215 4.169069 2.974133 3.741592 4.658031 4.275798 6.182525 5.487464 4.639732 6.700017 6.017004 6.483150 6.910416 2.376482 2.389239 2.917843 1.752412 0.000000 8.476898 3.363819 2.051465 2.481372 4.187984 2.199501 2.830309 2.814776 2.803035 2.759544 1.088707 3.403496 4.312135 3.195186 4.447396 3.329088 4.830119 5.494371 6.068819 6.614515 3.725674 6.846874 3.815883 3.884890 2.527822 2.399118 3.828866 0.000000 8.174747 2.658756 2.048975 3.146785 3.887820 2.147952 2.692955 3.511221 3.499861 3.911111 1.087581 4.275626 4.007953 2.452324 4.858065 2.725328 5.064892 5.724593 6.036972 6.606583 4.000266 6.729802 4.247078 4.490545 3.367926 3.931252 4.991311 1.762626 0.000000 6.517458 4.229362 4.244898 4.222677 5.566035 3.554215 4.527510 2.129766 4.180048 2.703915 4.175874 1.096987 4.993065 5.931133 2.134842 5.099454 3.231863 2.823055 4.435394 4.141234 5.037986 4.785991 2.463141 4.769763 4.812296 2.798555 2.691248 4.153959 5.229739 0.000000 6.540627 3.666216 2.663684 2.475012 3.971972 2.951043 4.253682 2.179685 4.124024 2.891758 2.948422 1.090443 5.140176 5.367996 2.153633 3.595417 2.627763 3.434150 4.020017 4.590978 3.334049 4.809675 3.042155 5.018465 4.471891 2.603313 3.456163 2.946974 4.023102 1.750338 0.000000 7.671486 3.086527 5.361408 6.302473 7.171642 2.827873 2.211647 2.731578 2.778022 3.101233 4.312919 4.078884 1.091296 3.459837 4.513987 6.006077 5.691250 4.240923 6.468887 5.226676 7.261765 6.256297 1.991321 2.704610 3.823903 4.169665 3.248951 4.685116 4.666365 4.398092 4.893787 0.000000 9.111891 3.848507 5.977366 7.009108 7.904464 3.509179 2.164671 3.942569 2.823325 3.894668 4.685293 5.447002 1.093505 2.660672 6.020251 6.638123 7.072029 5.899023 7.874689 6.831891 8.032750 7.754989 3.537011 2.485393 3.576590 4.850026 4.185315 4.973096 4.684767 5.850989 6.066897 1.758447 0.000000 7.596083 2.500563 5.132525 6.324614 6.766780 2.815887 2.182622 3.557329 3.500956 4.182081 4.104106 4.871502 1.090604 2.740703 5.045807 5.490083 5.921369 4.855975 6.526549 5.570889 7.136892 6.357755 3.097006 3.659460 4.297975 5.101966 4.671585 4.753283 4.073194 5.501681 5.522715 1.764122 1.775037 0.000000 8.833988 2.925689 4.283970 5.502245 5.965428 2.859415 2.182623 4.274348 3.516588 4.579975 3.120772 5.536966 2.770239 1.094032 5.979888 4.666017 6.496793 6.347384 7.263416 7.131211 6.321271 7.543409 4.483153 4.040023 3.651005 5.082854 5.455620 3.699062 2.448598 6.376709 5.715456 3.795824 3.076191 2.584268 0.000000 10.078576 4.105610 5.362686 6.387601 7.315750 3.557096 2.165055 4.576914 2.877925 4.329227 3.962141 6.036656 2.633819 1.093474 6.780878 6.052548 7.543616 7.088315 8.458711 8.053125 7.420635 8.677954 4.718761 3.001758 2.894829 4.888041 5.020710 4.119642 3.518620 6.654421 6.272589 3.646520 2.347730 2.988311 1.765157 0.000000 9.743746 3.738423 4.025348 4.940838 5.976960 2.966898 2.206334 4.162404 2.780158 3.949536 2.677309 5.391068 3.458198 1.092089 6.225166 4.810331 6.766687 6.861633 7.782716 7.867487 5.970914 8.271993 4.688776 3.438334 2.395622 4.156068 4.892016 2.713806 2.093720 6.127759 5.335720 4.350295 3.644554 3.785726 1.775846 1.754340 0.000000 5.148535 0.964097 2.969077 4.049117 4.067916 1.967918 3.234095 2.501422 4.278080 3.950755 2.873019 2.835335 3.453833 4.127162 2.411280 3.018369 2.868000 2.719980 3.489402 3.369925 4.521819 3.693279 2.533816 5.030456 4.949099 4.467593 4.638440 3.793290 3.336687 3.800889 3.320644 3.456957 4.537862 3.159380 3.888718 5.028205 4.622594 0.000000 6.100072 2.715434 2.133394 3.235871 2.152731 3.371708 4.605478 4.448623 5.669436 5.565284 2.855624 4.509433 5.376348 4.713159 4.210581 1.078049 3.738481 5.016556 4.182265 5.367552 3.154913 4.982253 4.965218 6.638933 5.862479 5.642869 6.521822 3.834024 2.770450 5.603655 4.294857 5.780599 6.313981 4.989164 4.201053 5.768790 4.723933 2.739527 0.000000 4.865277 4.050444 2.905984 2.765662 2.687118 4.139235 5.707603 3.904830 6.085869 5.074043 3.984050 2.743553 6.408792 6.607870 2.148497 2.868011 1.081298 3.383108 2.136201 3.863599 2.568190 3.373872 4.462241 7.018797 6.458906 4.921486 5.665377 4.441911 4.796140 3.477336 2.376207 6.223466 7.465930 6.403421 6.576486 7.633579 6.629178 3.358281 3.530433 0.000000 4.864121 3.774039 5.328669 5.867595 6.362980 3.952709 4.773795 2.981099 5.101980 4.165514 5.183663 2.745710 4.423254 6.190813 2.158830 5.681053 3.387069 1.084853 3.867630 2.135678 6.416713 3.377548 2.271809 5.447942 6.060930 4.847809 4.093182 5.657591 5.978490 2.771722 3.795629 3.601969 5.341318 4.524539 6.310384 6.808661 6.801840 3.132079 5.699886 4.289413 0.000000 2.871009 5.128145 4.819594 4.973239 3.800089 5.800741 7.326585 5.718968 8.018093 7.119207 5.896330 4.695513 7.666281 8.158879 3.415145 4.141256 2.155358 3.865234 1.082343 3.400796 4.354887 2.150495 5.914473 8.868137 8.532851 7.182359 7.625845 6.600481 6.481452 5.330763 4.694837 7.434832 8.759355 7.356881 7.856423 9.162610 8.363047 4.264789 4.318275 2.463651 4.949960 0.000000 2.862700 4.925043 6.578570 7.181663 6.913256 5.678741 6.635985 5.137611 7.307245 6.507027 6.774129 4.696662 6.116290 7.838095 3.420109 6.427357 3.864908 2.156920 3.398201 1.082521 7.321209 2.150033 4.502768 7.692644 8.243765 7.135046 6.544750 7.480521 7.410643 4.895917 5.550143 5.442637 7.048732 5.809841 7.649848 8.501092 8.512995 4.099708 6.229954 4.946044 2.466427 4.291152 0.000000 7.492134 5.788404 3.135984 2.102160 2.153597 5.535799 6.928333 5.708390 7.120981 6.353221 4.481331 4.855962 8.094024 7.351660 4.975518 3.138914 4.105088 6.323909 4.893081 6.876552 1.079401 6.252241 6.616494 8.188747 7.017499 5.750444 7.147444 4.561168 5.008854 5.544769 3.905601 8.204908 9.024931 8.174498 7.370511 8.412028 6.919220 5.499896 4.168995 3.034275 7.114430 4.677264 7.957058 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860837 0.1838304 0.1498421 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= 1.31D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.07D-07 NBFU= 622 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. 1 Closed 1 1 1 -1361.04361702542 -1361.04361703 1 1.356011738609e+03 -7.265905252743e+03 2.509709138282e+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. PT1006.700S Tue Jul 27 01:30:51 2021 GINC-CIBELES2-324 PAULAPLA 27-Jul-2021 0 Wavefunction metconazole_trans CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.043617 RMSD=5.848e-09 Dipole=-1.5356585,0.7784274,-0.2373152 Quadrupole=0.2356663,1.2297001,-1.4653664,0.9358864,-2.0808535,-0.5903417 PG=C01 [X(C17H22Cl1N3O1)] 0 4.3728525341 1.0903305258 2.6745487443 0 -1.2372376901 -0.5705707828 1.1411084885 0 -0.4874127548 -1.8031107211 -1.3729389945 0 -0.0051263884 -1.6797016405 -2.6385944345 0 1.4395959108 -2.8574864833 -1.3550129104 0 -1.9788771804 -0.2207746956 -0.0284279562 0 -3.5059100313 -0.0278122271 0.3344608916 0 -1.6235060752 1.1771191462 -0.6017054081 0 -4.0385964549 0.7758418662 -0.8867760009 0 -2.8194022231 1.50741412 -1.511758339 0 -1.8473375556 -1.390849744 -1.034700228 0 -0.2523033198 1.4169871786 -1.256046578 0 -3.6404257828 0.7996943231 1.6306659149 0 -4.2846610538 -1.3350672641 0.5527146299 0 0.912689832 1.3441345914 -0.2869265778 0 0.3863164378 -2.5185141083 -0.630110038 0 1.9576309299 0.43560908 -0.4748472081 0 0.9745748786 2.191202945 0.8296170481 0 3.0198861626 0.3482780445 0.4235622128 0 2.0284178949 2.1234508474 1.7360384662 0 1.1503342542 -2.3230707259 -2.5729551603 0 3.0435176784 1.1932719807 1.5263525315 0 -1.6709488202 1.8444975467 0.2621206263 0 -4.8210186946 1.4711350738 -0.5746233638 0 -4.4961489282 0.1024884023 -1.6166061143 0 -2.6264459114 1.1481589291 -2.5272000959 0 -2.966542978 2.5870830335 -1.5865737841 0 -2.342299843 -1.17012251 -1.9789324148 0 -2.3267880062 -2.2629445468 -0.5960546889 0 -0.2820678067 2.4251347228 -1.6874778815 0 -0.09413363 0.7320207559 -2.0896353284 0 -3.1843585123 1.7882385138 1.5550953423 0 -4.700765821 0.9490145871 1.8523308444 0 -3.1771156536 0.279986509 2.470108652 0 -3.8116174388 -1.9483457069 1.3253882509 0 -5.2999127395 -1.10600676 0.8880976491 0 -4.3802832329 -1.9318740576 -0.3568652091 0 -0.3658634905 -0.1603642222 1.0972893477 0 0.2091880301 -2.7486683353 0.4080826413 0 1.9486132673 -0.2190934632 -1.3353636653 0 0.1894198212 2.920517257 0.9985484335 0 3.8122634532 -0.3725571568 0.2686411501 0 2.0648801761 2.7820423841 2.5943972213 0 1.800493584 -2.4091249332 -3.4302734963 Gaussian 16 27-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_trans/gas/CONF44/ #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_trans CONF44 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 2039.1996761582 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 -0.0589173311 0.000000 6.048400 0.000000 6.955310 2.898590 0.000000 7.420867 4.127278 1.360042 0.000000 6.358193 4.315790 2.196677 2.263179 0.000000 7.026347 1.428356 2.556553 3.582894 4.516418 0.000000 8.294646 2.468226 3.895924 4.880910 5.943013 1.581377 0.000000 6.833571 2.498204 3.281353 3.863870 5.121339 1.552109 2.423161 0.000000 9.139716 3.711166 4.415683 5.036610 6.590213 2.443860 1.555967 2.464741 0.000000 8.332326 3.722764 4.051792 4.398592 6.100491 2.427630 2.497346 1.538655 1.553137 0.000000 7.655426 2.404001 1.460740 2.459604 3.613524 1.548858 2.546240 2.613819 3.085134 3.093934 0.000000 6.078516 3.266012 3.230785 3.400297 4.598200 2.677754 3.899117 1.538147 3.857907 2.581388 3.236831 0.000000 8.086210 2.809378 5.073236 6.131019 6.935119 2.560214 1.543700 3.032144 2.548847 3.324121 3.888165 4.493722 0.000000 9.237818 3.196475 4.283258 5.349546 6.222885 2.626026 1.537206 3.837383 2.566830 3.806407 2.909217 5.206278 2.476737 0.000000 4.561522 3.213654 3.611767 3.939075 4.367157 3.298018 4.668231 2.561107 5.019762 3.931334 3.956900 1.517139 4.970356 5.907248 0.000000 6.311656 3.093158 1.351665 2.211525 1.322794 3.351980 4.720532 4.206887 5.522546 5.221306 2.534666 4.035815 5.686499 4.961618 3.913425 0.000000 4.022518 3.718991 3.434629 3.606766 3.447830 4.015747 5.542564 3.659299 6.019982 5.004398 4.257602 2.541099 5.991993 6.569428 1.397367 3.349624 0.000000 4.020446 3.551976 4.789906 5.288876 5.520699 3.908549 5.024336 3.134817 5.484628 4.510418 4.926456 2.540597 4.886329 6.338045 1.402863 4.965711 2.397944 0.000000 2.729121 4.413871 4.489659 4.758173 3.992189 5.051312 6.537232 4.826929 7.191799 6.259900 5.370378 3.830202 6.783851 7.497116 2.436555 4.032916 1.393970 2.782903 0.000000 2.728463 4.275067 5.604733 6.143019 5.891608 4.966603 6.100913 4.438146 6.745656 5.867627 5.920201 3.827970 5.822304 7.294969 2.438149 5.462874 2.782416 1.391681 2.420091 0.000000 7.040755 4.750371 2.095856 1.324131 1.361123 4.548212 5.949949 4.881736 6.274668 5.617612 3.495898 4.205909 7.097427 6.347057 4.327909 2.096800 3.558665 5.655710 4.428368 6.253800 0.000000 1.759569 4.645904 5.463668 5.907198 5.223359 5.444384 6.768061 5.129328 7.493582 6.610797 6.095666 4.319054 6.696334 7.812981 2.801994 5.048604 2.399584 2.400381 1.389503 1.392705 5.723035 0.000000 6.551039 2.606392 4.168840 4.858919 5.865089 2.108219 2.622567 1.092630 2.840377 2.139911 3.490033 2.121356 2.615983 4.126205 2.688309 4.905536 3.961651 2.727829 4.926324 3.991937 5.776324 4.924284 0.000000 9.758555 4.467190 5.489821 6.113965 7.651227 3.352411 2.191526 3.211116 1.092271 2.210431 4.152759 4.619570 2.589968 3.071375 5.742326 6.560238 6.858014 6.006604 7.983544 7.258061 7.351625 8.145075 3.280622 0.000000 9.901971 4.321863 4.445295 4.938618 6.637993 2.993905 2.191852 3.230624 1.093349 2.190043 3.095945 4.457369 3.429743 2.610986 5.706599 5.628614 6.562458 6.346302 7.791886 7.608843 6.219382 8.241030 3.813917 1.750561 0.000000 8.720763 4.282572 3.823320 3.857528 5.826827 2.921846 3.216437 2.171234 2.196311 1.094266 3.046495 2.706410 4.293883 4.289751 4.193175 5.110790 5.072834 5.032247 6.420894 6.387030 5.129873 6.970065 3.029550 2.955168 2.327745 0.000000 8.617666 4.516805 5.046338 5.299263 7.007925 3.359668 3.289220 2.182135 2.218019 1.092215 4.169069 2.974133 3.741592 4.658031 4.275798 6.182525 5.487464 4.639732 6.700017 6.017004 6.483150 6.910416 2.376482 2.389239 2.917843 1.752412 0.000000 8.476898 3.363819 2.051465 2.481372 4.187984 2.199501 2.830309 2.814776 2.803035 2.759544 1.088707 3.403496 4.312135 3.195186 4.447396 3.329088 4.830119 5.494371 6.068819 6.614515 3.725674 6.846874 3.815883 3.884890 2.527822 2.399118 3.828866 0.000000 8.174747 2.658756 2.048975 3.146785 3.887820 2.147952 2.692955 3.511221 3.499861 3.911111 1.087581 4.275626 4.007953 2.452324 4.858065 2.725328 5.064892 5.724593 6.036972 6.606583 4.000266 6.729802 4.247078 4.490545 3.367926 3.931252 4.991311 1.762626 0.000000 6.517458 4.229362 4.244898 4.222677 5.566035 3.554215 4.527510 2.129766 4.180048 2.703915 4.175874 1.096987 4.993065 5.931133 2.134842 5.099454 3.231863 2.823055 4.435394 4.141234 5.037986 4.785991 2.463141 4.769763 4.812296 2.798555 2.691248 4.153959 5.229739 0.000000 6.540627 3.666216 2.663684 2.475012 3.971972 2.951043 4.253682 2.179685 4.124024 2.891758 2.948422 1.090443 5.140176 5.367996 2.153633 3.595417 2.627763 3.434150 4.020017 4.590978 3.334049 4.809675 3.042155 5.018465 4.471891 2.603313 3.456163 2.946974 4.023102 1.750338 0.000000 7.671486 3.086527 5.361408 6.302473 7.171642 2.827873 2.211647 2.731578 2.778022 3.101233 4.312919 4.078884 1.091296 3.459837 4.513987 6.006077 5.691250 4.240923 6.468887 5.226676 7.261765 6.256297 1.991321 2.704610 3.823903 4.169665 3.248951 4.685116 4.666365 4.398092 4.893787 0.000000 9.111891 3.848507 5.977366 7.009108 7.904464 3.509179 2.164671 3.942569 2.823325 3.894668 4.685293 5.447002 1.093505 2.660672 6.020251 6.638123 7.072029 5.899023 7.874689 6.831891 8.032750 7.754989 3.537011 2.485393 3.576590 4.850026 4.185315 4.973096 4.684767 5.850989 6.066897 1.758447 0.000000 7.596083 2.500563 5.132525 6.324614 6.766780 2.815887 2.182622 3.557329 3.500956 4.182081 4.104106 4.871502 1.090604 2.740703 5.045807 5.490083 5.921369 4.855975 6.526549 5.570889 7.136892 6.357755 3.097006 3.659460 4.297975 5.101966 4.671585 4.753283 4.073194 5.501681 5.522715 1.764122 1.775037 0.000000 8.833988 2.925689 4.283970 5.502245 5.965428 2.859415 2.182623 4.274348 3.516588 4.579975 3.120772 5.536966 2.770239 1.094032 5.979888 4.666017 6.496793 6.347384 7.263416 7.131211 6.321271 7.543409 4.483153 4.040023 3.651005 5.082854 5.455620 3.699062 2.448598 6.376709 5.715456 3.795824 3.076191 2.584268 0.000000 10.078576 4.105610 5.362686 6.387601 7.315750 3.557096 2.165055 4.576914 2.877925 4.329227 3.962141 6.036656 2.633819 1.093474 6.780878 6.052548 7.543616 7.088315 8.458711 8.053125 7.420635 8.677954 4.718761 3.001758 2.894829 4.888041 5.020710 4.119642 3.518620 6.654421 6.272589 3.646520 2.347730 2.988311 1.765157 0.000000 9.743746 3.738423 4.025348 4.940838 5.976960 2.966898 2.206334 4.162404 2.780158 3.949536 2.677309 5.391068 3.458198 1.092089 6.225166 4.810331 6.766687 6.861633 7.782716 7.867487 5.970914 8.271993 4.688776 3.438334 2.395622 4.156068 4.892016 2.713806 2.093720 6.127759 5.335720 4.350295 3.644554 3.785726 1.775846 1.754340 0.000000 5.148535 0.964097 2.969077 4.049117 4.067916 1.967918 3.234095 2.501422 4.278080 3.950755 2.873019 2.835335 3.453833 4.127162 2.411280 3.018369 2.868000 2.719980 3.489402 3.369925 4.521819 3.693279 2.533816 5.030456 4.949099 4.467593 4.638440 3.793290 3.336687 3.800889 3.320644 3.456957 4.537862 3.159380 3.888718 5.028205 4.622594 0.000000 6.100072 2.715434 2.133394 3.235871 2.152731 3.371708 4.605478 4.448623 5.669436 5.565284 2.855624 4.509433 5.376348 4.713159 4.210581 1.078049 3.738481 5.016556 4.182265 5.367552 3.154913 4.982253 4.965218 6.638933 5.862479 5.642869 6.521822 3.834024 2.770450 5.603655 4.294857 5.780599 6.313981 4.989164 4.201053 5.768790 4.723933 2.739527 0.000000 4.865277 4.050444 2.905984 2.765662 2.687118 4.139235 5.707603 3.904830 6.085869 5.074043 3.984050 2.743553 6.408792 6.607870 2.148497 2.868011 1.081298 3.383108 2.136201 3.863599 2.568190 3.373872 4.462241 7.018797 6.458906 4.921486 5.665377 4.441911 4.796140 3.477336 2.376207 6.223466 7.465930 6.403421 6.576486 7.633579 6.629178 3.358281 3.530433 0.000000 4.864121 3.774039 5.328669 5.867595 6.362980 3.952709 4.773795 2.981099 5.101980 4.165514 5.183663 2.745710 4.423254 6.190813 2.158830 5.681053 3.387069 1.084853 3.867630 2.135678 6.416713 3.377548 2.271809 5.447942 6.060930 4.847809 4.093182 5.657591 5.978490 2.771722 3.795629 3.601969 5.341318 4.524539 6.310384 6.808661 6.801840 3.132079 5.699886 4.289413 0.000000 2.871009 5.128145 4.819594 4.973239 3.800089 5.800741 7.326585 5.718968 8.018093 7.119207 5.896330 4.695513 7.666281 8.158879 3.415145 4.141256 2.155358 3.865234 1.082343 3.400796 4.354887 2.150495 5.914473 8.868137 8.532851 7.182359 7.625845 6.600481 6.481452 5.330763 4.694837 7.434832 8.759355 7.356881 7.856423 9.162610 8.363047 4.264789 4.318275 2.463651 4.949960 0.000000 2.862700 4.925043 6.578570 7.181663 6.913256 5.678741 6.635985 5.137611 7.307245 6.507027 6.774129 4.696662 6.116290 7.838095 3.420109 6.427357 3.864908 2.156920 3.398201 1.082521 7.321209 2.150033 4.502768 7.692644 8.243765 7.135046 6.544750 7.480521 7.410643 4.895917 5.550143 5.442637 7.048732 5.809841 7.649848 8.501092 8.512995 4.099708 6.229954 4.946044 2.466427 4.291152 0.000000 7.492134 5.788404 3.135984 2.102160 2.153597 5.535799 6.928333 5.708390 7.120981 6.353221 4.481331 4.855962 8.094024 7.351660 4.975518 3.138914 4.105088 6.323909 4.893081 6.876552 1.079401 6.252241 6.616494 8.188747 7.017499 5.750444 7.147444 4.561168 5.008854 5.544769 3.905601 8.204908 9.024931 8.174498 7.370511 8.412028 6.919220 5.499896 4.168995 3.034275 7.114430 4.677264 7.957058 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860837 0.1838304 0.1498421 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= 1.31D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 9.07D-07 NBFU= 622 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. 1 Closed 1 1 1 -1361.04361702543 -1361.04361702539 0.000000000038 -1361.04361703 2 1.356011738220e+03 -7.265905254437e+03 2.509709140365e+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 5.0337 246.31 0.0076 0.000 83 86 -0.13668 83 87 0.15190 84 86 -0.17659 84 87 0.22660 85 86 0.50318 85 87 0.33596 -1360.85863156 2 Singlet-A 5.5097 225.03 0.1294 0.000 83 86 -0.10942 84 86 -0.19163 84 87 -0.10864 85 86 -0.38091 85 87 0.52321 85 88 0.10178 3 Singlet-A 5.7606 215.23 0.0187 0.000 84 86 0.14027 85 88 0.67294 85 89 -0.10839 4 Singlet-A 5.8821 210.78 0.0011 0.000 84 86 0.18546 85 89 0.56883 85 90 0.27566 85 93 -0.17214 5 Singlet-A 5.9040 210.00 0.0153 0.000 83 86 -0.41950 84 86 0.49878 85 87 0.11493 85 89 -0.15126 6 Singlet-A 5.9639 207.89 0.0014 0.000 81 86 -0.15531 81 87 0.26800 81 88 0.49745 81 89 -0.12530 82 86 0.11427 82 87 -0.13802 82 88 -0.24529 84 87 0.11645 7 Singlet-A 5.9913 206.94 0.0610 0.000 81 88 -0.13155 83 86 -0.12168 83 87 -0.36647 84 87 0.53447 85 86 -0.13465 8 Singlet-A 6.1484 201.65 0.0024 0.000 81 86 0.14508 82 86 0.66401 84 88 0.10307 9 Singlet-A 6.1846 200.47 0.0018 0.000 84 88 -0.11138 85 89 0.27006 85 90 -0.28226 85 91 0.21155 85 93 0.50273 10 Singlet-A 6.2221 199.26 0.0049 0.000 82 86 -0.12980 82 87 -0.16262 82 88 -0.11298 83 86 -0.16314 83 87 0.24346 84 88 0.54264 85 93 0.10408 PT51664.700S Tue Jul 27 02:25:09 2021 GINC-CIBELES2-324 PAULAPLA 27-Jul-2021 0 Electronic spectrum metconazole_trans CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.043617 RMSD=3.840e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 4.3728525341 1.0903305258 2.6745487443 0 -1.2372376901 -0.5705707828 1.1411084885 0 -0.4874127548 -1.8031107211 -1.3729389945 0 -0.0051263884 -1.6797016405 -2.6385944345 0 1.4395959108 -2.8574864833 -1.3550129104 0 -1.9788771804 -0.2207746956 -0.0284279562 0 -3.5059100313 -0.0278122271 0.3344608916 0 -1.6235060752 1.1771191462 -0.6017054081 0 -4.0385964549 0.7758418662 -0.8867760009 0 -2.8194022231 1.50741412 -1.511758339 0 -1.8473375556 -1.390849744 -1.034700228 0 -0.2523033198 1.4169871786 -1.256046578 0 -3.6404257828 0.7996943231 1.6306659149 0 -4.2846610538 -1.3350672641 0.5527146299 0 0.912689832 1.3441345914 -0.2869265778 0 0.3863164378 -2.5185141083 -0.630110038 0 1.9576309299 0.43560908 -0.4748472081 0 0.9745748786 2.191202945 0.8296170481 0 3.0198861626 0.3482780445 0.4235622128 0 2.0284178949 2.1234508474 1.7360384662 0 1.1503342542 -2.3230707259 -2.5729551603 0 3.0435176784 1.1932719807 1.5263525315 0 -1.6709488202 1.8444975467 0.2621206263 0 -4.8210186946 1.4711350738 -0.5746233638 0 -4.4961489282 0.1024884023 -1.6166061143 0 -2.6264459114 1.1481589291 -2.5272000959 0 -2.966542978 2.5870830335 -1.5865737841 0 -2.342299843 -1.17012251 -1.9789324148 0 -2.3267880062 -2.2629445468 -0.5960546889 0 -0.2820678067 2.4251347228 -1.6874778815 0 -0.09413363 0.7320207559 -2.0896353284 0 -3.1843585123 1.7882385138 1.5550953423 0 -4.700765821 0.9490145871 1.8523308444 0 -3.1771156536 0.279986509 2.470108652 0 -3.8116174388 -1.9483457069 1.3253882509 0 -5.2999127395 -1.10600676 0.8880976491 0 -4.3802832329 -1.9318740576 -0.3568652091 0 -0.3658634905 -0.1603642222 1.0972893477 0 0.2091880301 -2.7486683353 0.4080826413 0 1.9486132673 -0.2190934632 -1.3353636653 0 0.1894198212 2.920517257 0.9985484335 0 3.8122634532 -0.3725571568 0.2686411501 0 2.0648801761 2.7820423841 2.5943972213 0 1.800493584 -2.4091249332 -3.4302734963 Gaussian 16 27-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_trans/gas/CONF44/ #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_trans CONF44 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 2039.1996761582 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 -0.0589173311 0.000000 6.048400 0.000000 6.955310 2.898590 0.000000 7.420867 4.127278 1.360042 0.000000 6.358193 4.315790 2.196677 2.263179 0.000000 7.026347 1.428356 2.556553 3.582894 4.516418 0.000000 8.294646 2.468226 3.895924 4.880910 5.943013 1.581377 0.000000 6.833571 2.498204 3.281353 3.863870 5.121339 1.552109 2.423161 0.000000 9.139716 3.711166 4.415683 5.036610 6.590213 2.443860 1.555967 2.464741 0.000000 8.332326 3.722764 4.051792 4.398592 6.100491 2.427630 2.497346 1.538655 1.553137 0.000000 7.655426 2.404001 1.460740 2.459604 3.613524 1.548858 2.546240 2.613819 3.085134 3.093934 0.000000 6.078516 3.266012 3.230785 3.400297 4.598200 2.677754 3.899117 1.538147 3.857907 2.581388 3.236831 0.000000 8.086210 2.809378 5.073236 6.131019 6.935119 2.560214 1.543700 3.032144 2.548847 3.324121 3.888165 4.493722 0.000000 9.237818 3.196475 4.283258 5.349546 6.222885 2.626026 1.537206 3.837383 2.566830 3.806407 2.909217 5.206278 2.476737 0.000000 4.561522 3.213654 3.611767 3.939075 4.367157 3.298018 4.668231 2.561107 5.019762 3.931334 3.956900 1.517139 4.970356 5.907248 0.000000 6.311656 3.093158 1.351665 2.211525 1.322794 3.351980 4.720532 4.206887 5.522546 5.221306 2.534666 4.035815 5.686499 4.961618 3.913425 0.000000 4.022518 3.718991 3.434629 3.606766 3.447830 4.015747 5.542564 3.659299 6.019982 5.004398 4.257602 2.541099 5.991993 6.569428 1.397367 3.349624 0.000000 4.020446 3.551976 4.789906 5.288876 5.520699 3.908549 5.024336 3.134817 5.484628 4.510418 4.926456 2.540597 4.886329 6.338045 1.402863 4.965711 2.397944 0.000000 2.729121 4.413871 4.489659 4.758173 3.992189 5.051312 6.537232 4.826929 7.191799 6.259900 5.370378 3.830202 6.783851 7.497116 2.436555 4.032916 1.393970 2.782903 0.000000 2.728463 4.275067 5.604733 6.143019 5.891608 4.966603 6.100913 4.438146 6.745656 5.867627 5.920201 3.827970 5.822304 7.294969 2.438149 5.462874 2.782416 1.391681 2.420091 0.000000 7.040755 4.750371 2.095856 1.324131 1.361123 4.548212 5.949949 4.881736 6.274668 5.617612 3.495898 4.205909 7.097427 6.347057 4.327909 2.096800 3.558665 5.655710 4.428368 6.253800 0.000000 1.759569 4.645904 5.463668 5.907198 5.223359 5.444384 6.768061 5.129328 7.493582 6.610797 6.095666 4.319054 6.696334 7.812981 2.801994 5.048604 2.399584 2.400381 1.389503 1.392705 5.723035 0.000000 6.551039 2.606392 4.168840 4.858919 5.865089 2.108219 2.622567 1.092630 2.840377 2.139911 3.490033 2.121356 2.615983 4.126205 2.688309 4.905536 3.961651 2.727829 4.926324 3.991937 5.776324 4.924284 0.000000 9.758555 4.467190 5.489821 6.113965 7.651227 3.352411 2.191526 3.211116 1.092271 2.210431 4.152759 4.619570 2.589968 3.071375 5.742326 6.560238 6.858014 6.006604 7.983544 7.258061 7.351625 8.145075 3.280622 0.000000 9.901971 4.321863 4.445295 4.938618 6.637993 2.993905 2.191852 3.230624 1.093349 2.190043 3.095945 4.457369 3.429743 2.610986 5.706599 5.628614 6.562458 6.346302 7.791886 7.608843 6.219382 8.241030 3.813917 1.750561 0.000000 8.720763 4.282572 3.823320 3.857528 5.826827 2.921846 3.216437 2.171234 2.196311 1.094266 3.046495 2.706410 4.293883 4.289751 4.193175 5.110790 5.072834 5.032247 6.420894 6.387030 5.129873 6.970065 3.029550 2.955168 2.327745 0.000000 8.617666 4.516805 5.046338 5.299263 7.007925 3.359668 3.289220 2.182135 2.218019 1.092215 4.169069 2.974133 3.741592 4.658031 4.275798 6.182525 5.487464 4.639732 6.700017 6.017004 6.483150 6.910416 2.376482 2.389239 2.917843 1.752412 0.000000 8.476898 3.363819 2.051465 2.481372 4.187984 2.199501 2.830309 2.814776 2.803035 2.759544 1.088707 3.403496 4.312135 3.195186 4.447396 3.329088 4.830119 5.494371 6.068819 6.614515 3.725674 6.846874 3.815883 3.884890 2.527822 2.399118 3.828866 0.000000 8.174747 2.658756 2.048975 3.146785 3.887820 2.147952 2.692955 3.511221 3.499861 3.911111 1.087581 4.275626 4.007953 2.452324 4.858065 2.725328 5.064892 5.724593 6.036972 6.606583 4.000266 6.729802 4.247078 4.490545 3.367926 3.931252 4.991311 1.762626 0.000000 6.517458 4.229362 4.244898 4.222677 5.566035 3.554215 4.527510 2.129766 4.180048 2.703915 4.175874 1.096987 4.993065 5.931133 2.134842 5.099454 3.231863 2.823055 4.435394 4.141234 5.037986 4.785991 2.463141 4.769763 4.812296 2.798555 2.691248 4.153959 5.229739 0.000000 6.540627 3.666216 2.663684 2.475012 3.971972 2.951043 4.253682 2.179685 4.124024 2.891758 2.948422 1.090443 5.140176 5.367996 2.153633 3.595417 2.627763 3.434150 4.020017 4.590978 3.334049 4.809675 3.042155 5.018465 4.471891 2.603313 3.456163 2.946974 4.023102 1.750338 0.000000 7.671486 3.086527 5.361408 6.302473 7.171642 2.827873 2.211647 2.731578 2.778022 3.101233 4.312919 4.078884 1.091296 3.459837 4.513987 6.006077 5.691250 4.240923 6.468887 5.226676 7.261765 6.256297 1.991321 2.704610 3.823903 4.169665 3.248951 4.685116 4.666365 4.398092 4.893787 0.000000 9.111891 3.848507 5.977366 7.009108 7.904464 3.509179 2.164671 3.942569 2.823325 3.894668 4.685293 5.447002 1.093505 2.660672 6.020251 6.638123 7.072029 5.899023 7.874689 6.831891 8.032750 7.754989 3.537011 2.485393 3.576590 4.850026 4.185315 4.973096 4.684767 5.850989 6.066897 1.758447 0.000000 7.596083 2.500563 5.132525 6.324614 6.766780 2.815887 2.182622 3.557329 3.500956 4.182081 4.104106 4.871502 1.090604 2.740703 5.045807 5.490083 5.921369 4.855975 6.526549 5.570889 7.136892 6.357755 3.097006 3.659460 4.297975 5.101966 4.671585 4.753283 4.073194 5.501681 5.522715 1.764122 1.775037 0.000000 8.833988 2.925689 4.283970 5.502245 5.965428 2.859415 2.182623 4.274348 3.516588 4.579975 3.120772 5.536966 2.770239 1.094032 5.979888 4.666017 6.496793 6.347384 7.263416 7.131211 6.321271 7.543409 4.483153 4.040023 3.651005 5.082854 5.455620 3.699062 2.448598 6.376709 5.715456 3.795824 3.076191 2.584268 0.000000 10.078576 4.105610 5.362686 6.387601 7.315750 3.557096 2.165055 4.576914 2.877925 4.329227 3.962141 6.036656 2.633819 1.093474 6.780878 6.052548 7.543616 7.088315 8.458711 8.053125 7.420635 8.677954 4.718761 3.001758 2.894829 4.888041 5.020710 4.119642 3.518620 6.654421 6.272589 3.646520 2.347730 2.988311 1.765157 0.000000 9.743746 3.738423 4.025348 4.940838 5.976960 2.966898 2.206334 4.162404 2.780158 3.949536 2.677309 5.391068 3.458198 1.092089 6.225166 4.810331 6.766687 6.861633 7.782716 7.867487 5.970914 8.271993 4.688776 3.438334 2.395622 4.156068 4.892016 2.713806 2.093720 6.127759 5.335720 4.350295 3.644554 3.785726 1.775846 1.754340 0.000000 5.148535 0.964097 2.969077 4.049117 4.067916 1.967918 3.234095 2.501422 4.278080 3.950755 2.873019 2.835335 3.453833 4.127162 2.411280 3.018369 2.868000 2.719980 3.489402 3.369925 4.521819 3.693279 2.533816 5.030456 4.949099 4.467593 4.638440 3.793290 3.336687 3.800889 3.320644 3.456957 4.537862 3.159380 3.888718 5.028205 4.622594 0.000000 6.100072 2.715434 2.133394 3.235871 2.152731 3.371708 4.605478 4.448623 5.669436 5.565284 2.855624 4.509433 5.376348 4.713159 4.210581 1.078049 3.738481 5.016556 4.182265 5.367552 3.154913 4.982253 4.965218 6.638933 5.862479 5.642869 6.521822 3.834024 2.770450 5.603655 4.294857 5.780599 6.313981 4.989164 4.201053 5.768790 4.723933 2.739527 0.000000 4.865277 4.050444 2.905984 2.765662 2.687118 4.139235 5.707603 3.904830 6.085869 5.074043 3.984050 2.743553 6.408792 6.607870 2.148497 2.868011 1.081298 3.383108 2.136201 3.863599 2.568190 3.373872 4.462241 7.018797 6.458906 4.921486 5.665377 4.441911 4.796140 3.477336 2.376207 6.223466 7.465930 6.403421 6.576486 7.633579 6.629178 3.358281 3.530433 0.000000 4.864121 3.774039 5.328669 5.867595 6.362980 3.952709 4.773795 2.981099 5.101980 4.165514 5.183663 2.745710 4.423254 6.190813 2.158830 5.681053 3.387069 1.084853 3.867630 2.135678 6.416713 3.377548 2.271809 5.447942 6.060930 4.847809 4.093182 5.657591 5.978490 2.771722 3.795629 3.601969 5.341318 4.524539 6.310384 6.808661 6.801840 3.132079 5.699886 4.289413 0.000000 2.871009 5.128145 4.819594 4.973239 3.800089 5.800741 7.326585 5.718968 8.018093 7.119207 5.896330 4.695513 7.666281 8.158879 3.415145 4.141256 2.155358 3.865234 1.082343 3.400796 4.354887 2.150495 5.914473 8.868137 8.532851 7.182359 7.625845 6.600481 6.481452 5.330763 4.694837 7.434832 8.759355 7.356881 7.856423 9.162610 8.363047 4.264789 4.318275 2.463651 4.949960 0.000000 2.862700 4.925043 6.578570 7.181663 6.913256 5.678741 6.635985 5.137611 7.307245 6.507027 6.774129 4.696662 6.116290 7.838095 3.420109 6.427357 3.864908 2.156920 3.398201 1.082521 7.321209 2.150033 4.502768 7.692644 8.243765 7.135046 6.544750 7.480521 7.410643 4.895917 5.550143 5.442637 7.048732 5.809841 7.649848 8.501092 8.512995 4.099708 6.229954 4.946044 2.466427 4.291152 0.000000 7.492134 5.788404 3.135984 2.102160 2.153597 5.535799 6.928333 5.708390 7.120981 6.353221 4.481331 4.855962 8.094024 7.351660 4.975518 3.138914 4.105088 6.323909 4.893081 6.876552 1.079401 6.252241 6.616494 8.188747 7.017499 5.750444 7.147444 4.561168 5.008854 5.544769 3.905601 8.204908 9.024931 8.174498 7.370511 8.412028 6.919220 5.499896 4.168995 3.034275 7.114430 4.677264 7.957058 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860837 0.1838304 0.1498421 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= 1.14D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.62D-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= 1180 1176 1177 1179 1180 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04938491550 -1361.10691031162 -0.057525396119 -1361.10677287165 0.000137439964 -1361.10723457855 -0.000461706894 -1361.10725455555 -0.000019977006 -1361.10725979120 -0.000005235646 -1361.10726050953 -0.000000718331 -1361.10726055115 -0.000000041621 -1361.10726056148 -0.000000010331 -1361.10726056216 -0.000000000680 -1361.10726056208 0.000000000078 -1361.10726056213 -0.000000000045 -1361.10726056 12 1.355743229325e+03 -7.266021849178e+03 2.510030600464e+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. PT48854.600S Tue Jul 27 03:16:05 2021 GINC-CIBELES2-324 PAULAPLA 27-Jul-2021 0 Single Point metconazole_trans CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1072606 RMSD=4.585e-09 Dipole=-1.5173552,0.7581642,-0.2275728 Quadrupole=0.1975295,1.2243659,-1.4218953,0.9745187,-2.1352405,-0.7129174 PG=C01 [X(C17H22Cl1N3O1)] 0 4.3728525341 1.0903305258 2.6745487443 0 -1.2372376901 -0.5705707828 1.1411084885 0 -0.4874127548 -1.8031107211 -1.3729389945 0 -0.0051263884 -1.6797016405 -2.6385944345 0 1.4395959108 -2.8574864833 -1.3550129104 0 -1.9788771804 -0.2207746956 -0.0284279562 0 -3.5059100313 -0.0278122271 0.3344608916 0 -1.6235060752 1.1771191462 -0.6017054081 0 -4.0385964549 0.7758418662 -0.8867760009 0 -2.8194022231 1.50741412 -1.511758339 0 -1.8473375556 -1.390849744 -1.034700228 0 -0.2523033198 1.4169871786 -1.256046578 0 -3.6404257828 0.7996943231 1.6306659149 0 -4.2846610538 -1.3350672641 0.5527146299 0 0.912689832 1.3441345914 -0.2869265778 0 0.3863164378 -2.5185141083 -0.630110038 0 1.9576309299 0.43560908 -0.4748472081 0 0.9745748786 2.191202945 0.8296170481 0 3.0198861626 0.3482780445 0.4235622128 0 2.0284178949 2.1234508474 1.7360384662 0 1.1503342542 -2.3230707259 -2.5729551603 0 3.0435176784 1.1932719807 1.5263525315 0 -1.6709488202 1.8444975467 0.2621206263 0 -4.8210186946 1.4711350738 -0.5746233638 0 -4.4961489282 0.1024884023 -1.6166061143 0 -2.6264459114 1.1481589291 -2.5272000959 0 -2.966542978 2.5870830335 -1.5865737841 0 -2.342299843 -1.17012251 -1.9789324148 0 -2.3267880062 -2.2629445468 -0.5960546889 0 -0.2820678067 2.4251347228 -1.6874778815 0 -0.09413363 0.7320207559 -2.0896353284 0 -3.1843585123 1.7882385138 1.5550953423 0 -4.700765821 0.9490145871 1.8523308444 0 -3.1771156536 0.279986509 2.470108652 0 -3.8116174388 -1.9483457069 1.3253882509 0 -5.2999127395 -1.10600676 0.8880976491 0 -4.3802832329 -1.9318740576 -0.3568652091 0 -0.3658634905 -0.1603642222 1.0972893477 0 0.2091880301 -2.7486683353 0.4080826413 0 1.9486132673 -0.2190934632 -1.3353636653 0 0.1894198212 2.920517257 0.9985484335 0 3.8122634532 -0.3725571568 0.2686411501 0 2.0648801761 2.7820423841 2.5943972213 0 1.800493584 -2.4091249332 -3.4302734963