Gaussian 16 GINC-CIBELES17 PAULAPLA Optimization metconazole_trans CONF27 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-2587726/Gau-2958.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587726/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/gas/CONF27/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 CONF27 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 1.7292 1.4065 0.9609 1.3377 1.4441 1.3408 1.3113 1.3101 1.3477 1.5691 1.5435 1.5332 1.5422 1.5344 1.5274 1.528 1.5298 1.0988 1.543 1.0912 1.0923 1.0933 1.0894 1.0884 1.0907 1.5037 1.0899 1.0934 1.0917 1.091 1.0907 1.0919 1.0914 1.0902 1.3919 1.3908 1.0772 1.3852 1.0841 1.3863 1.0834 1.3857 1.0813 1.3848 1.0813 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 109.0082 120.6859 109.4675 129.7904 102.8135 102.6795 113.7348 113.334 104.7191 101.6446 108.9741 114.6671 102.6795 110.3494 114.5131 110.2578 112.2255 106.8315 103.9011 119.1418 105.3932 114.674 107.2866 105.6147 107.0246 110.9745 110.4601 112.131 110.4376 105.8633 105.8634 109.8365 111.5713 110.5793 112.7247 106.3121 115.6182 106.0797 107.7962 111.1299 108.5372 107.3368 110.6017 110.6428 109.8472 109.3133 109.451 106.9059 111.8172 113.8343 109.4069 108.3721 106.6778 106.3528 111.4327 110.0241 113.1241 107.2745 108.1884 106.5141 120.8268 121.2398 117.9033 110.238 123.2598 126.5022 121.5579 119.5366 118.9024 121.4521 119.5011 119.0463 119.2101 120.5632 120.2256 119.3102 120.4732 120.2162 114.7981 121.7909 123.4103 119.6817 119.7529 120.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -70.8118 44.6431 170.3236 -178.1177 -0.5871 -116.8633 6.798 121.5211 66.1672 -170.1715 -55.4484 0.547 -179.4753 177.7831 -2.2392 0.4587 -179.8387 -0.2452 179.778 -0.1445 -179.8416 162.4701 44.9559 -75.6117 40.3028 -77.2114 162.221 -81.1271 161.3588 40.7912 -164.7805 66.1423 -52.0965 -42.3371 -171.4143 70.3468 75.0469 -54.0304 -172.2692 -61.7636 177.2638 59.4539 176.2043 55.2317 -62.5781 63.0773 -57.8953 -175.7051 -23.6434 -146.2815 96.6229 93.9358 -28.7024 -145.7979 -147.1021 90.2598 -26.8358 -67.2279 56.0024 174.8168 -179.9605 -56.7302 62.0842 57.8386 -178.9311 -60.1167 56.2723 175.1276 -65.886 172.8192 -68.3254 50.661 -66.2242 52.6312 171.6175 27.917 -91.488 150.8863 159.6585 40.2534 -77.3722 -83.3927 157.2023 39.5766 -167.0045 71.7178 -46.0803 69.0199 -52.2578 -170.0559 -48.8804 -170.1581 72.0438 -2.2784 116.6366 -124.5137 119.6365 -121.4485 -2.5988 -122.5591 -3.6441 115.2056 81.6186 -96.3462 -156.3202 25.7151 -39.5406 142.4946 -177.7239 2.9278 0.307 -179.0412 177.6199 -2.6413 -0.4025 179.3363 0.0454 -179.5826 179.3976 -0.2304 0.1439 179.895 -179.596 0.1551 179.975 -0.3159 -0.3957 179.3133 179.9323 0.2234 0.1806 -179.5283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1982.1736828517 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= 1.48D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.86D-07 NBFU= 621 Berny optimization. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00319 0.00386 0.00431 0.00495 0.00636 0.01043 0.01113 0.01334 0.01599 0.01662 0.02187 0.02213 0.02237 0.02244 0.02263 0.02279 0.02281 0.02283 0.02286 0.02349 0.02552 0.02606 0.02722 0.03500 0.04073 0.04265 0.04299 0.04411 0.04733 0.04866 0.05159 0.05237 0.05332 0.05373 0.05498 0.05591 0.05668 0.05723 0.05991 0.06372 0.06800 0.06899 0.07272 0.07424 0.07656 0.08746 0.09234 0.10006 0.10093 0.10676 0.12726 0.13202 0.13987 0.15109 0.15692 0.15987 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16030 0.16085 0.16098 0.16170 0.17174 0.18085 0.19673 0.21098 0.22001 0.22025 0.23165 0.23577 0.23654 0.24611 0.24984 0.24996 0.25234 0.26879 0.27891 0.28952 0.29105 0.29390 0.29526 0.30132 0.30206 0.32609 0.33891 0.34043 0.34429 0.34448 0.34528 0.34591 0.34612 0.34631 0.34676 0.34686 0.34776 0.34858 0.34887 0.34968 0.35094 0.35233 0.35516 0.35619 0.35840 0.35854 0.36391 0.36521 0.39187 0.41107 0.43238 0.43456 0.44615 0.47201 0.47932 0.48063 0.48897 0.49283 0.53381 0.55294 0.57483 0.60760 0.69598 -4.71316347e-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 3.32876 2.70410 1.81877 2.57051 2.75377 2.55233 2.50081 2.49981 2.57161 2.99205 2.93112 2.90943 2.93856 2.91669 2.90248 2.90643 2.90722 2.07347 2.93631 2.06424 2.06567 2.06763 2.06118 2.05605 2.05941 2.85705 2.05945 2.06691 2.06647 2.06464 2.06532 2.06760 2.06684 2.06341 2.64379 2.64133 2.03567 2.63117 2.05170 2.63362 2.04996 2.62971 2.04585 2.62759 2.04582 2.03956 1.90544 2.10573 1.90989 2.26743 1.79008 1.79419 1.98377 1.96737 1.81430 1.78037 1.91114 2.01271 1.78928 1.92145 1.99553 1.92552 1.96119 1.87089 1.81261 2.07306 1.82828 2.00839 1.88137 1.84585 1.87096 1.92995 1.92454 1.95662 1.92662 1.85596 1.84815 1.90982 1.94460 1.93024 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0.00006 0.00008 0.00010 0.00007 0.00011 0.00013 0.00010 0.00012 0.00013 0.00012 0.00009 0.00010 0.00009 0.00004 0.00006 0.00004 -0.00009 -0.00015 -0.00013 -0.00014 -0.00020 -0.00018 -0.00012 -0.00018 -0.00015 -0.00021 -0.00022 -0.00024 -0.00025 -0.00020 -0.00022 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 3.32876 2.70406 1.81877 2.57047 2.75379 2.55233 2.50083 2.49980 2.57160 2.99217 2.93116 2.90945 2.93854 2.91670 2.90251 2.90641 2.90722 2.07345 2.93631 2.06424 2.06565 2.06761 2.06118 2.05604 2.05939 2.85706 2.05943 2.06691 2.06646 2.06463 2.06530 2.06759 2.06683 2.06338 2.64378 2.64132 2.03567 2.63115 2.05169 2.63362 2.04996 2.62971 2.04585 2.62757 2.04582 2.03955 1.90546 2.10580 1.90990 2.26735 1.79007 1.79419 1.98378 1.96734 1.81433 1.78035 1.91114 2.01273 1.78929 1.92145 1.99551 1.92551 1.96122 1.87087 1.81261 2.07305 1.82824 2.00842 1.88140 1.84584 1.87098 1.92992 1.92455 1.95659 1.92662 1.85599 1.84817 1.90976 1.94464 1.93023 1.97049 1.86106 2.01602 1.84797 1.88028 1.93673 1.88576 1.89337 1.94147 1.92411 1.90522 1.90905 1.91240 1.87019 1.94056 1.97375 1.90860 1.89657 1.87435 1.86600 1.93728 1.91620 1.96801 1.87919 1.89331 1.86644 2.10769 2.11447 2.06049 1.92525 2.13584 2.22193 2.12046 2.08596 2.07672 2.11876 2.08546 2.07896 2.07680 2.11081 2.09556 2.07842 2.10913 2.09563 2.00534 2.12378 2.15406 2.08520 2.08657 2.11141 -1.21619 0.79878 2.99052 -3.13239 -0.00695 -2.06760 0.08312 2.10618 1.09384 -3.03862 -1.01556 0.00775 3.13091 3.13123 -0.02879 0.00414 3.14156 -0.00483 -3.12685 0.00030 -3.13704 2.81384 0.76498 -1.34199 0.69113 -1.35772 2.81850 -1.44912 2.78521 0.67824 -2.87127 1.15511 -0.89934 -0.73727 -2.99408 1.23465 1.33210 -0.92471 -2.97916 -1.10707 3.07298 0.99936 3.05061 0.94748 -1.12614 1.05551 -1.04763 -3.12125 -0.39396 -2.53157 1.70396 1.65200 -0.48562 -2.53327 -2.54452 1.60105 -0.44660 -1.13953 0.99974 3.07683 -3.10186 -0.96259 1.11450 1.04077 -3.10315 -1.02605 0.99562 3.07122 -1.13282 3.02577 -1.18181 0.89734 -1.13918 0.93642 3.01557 0.49513 -1.58566 2.64388 2.79049 0.70971 -1.34394 -1.43814 2.76426 0.71061 -2.91469 1.24758 -0.80227 1.20499 -0.91592 -2.96578 -0.86948 -2.99039 1.24294 -0.05511 2.01214 -2.18742 2.06583 -2.15010 -0.06648 -2.15171 -0.08446 1.99917 1.39033 -1.71569 -2.76318 0.41398 -0.71787 2.45929 -3.10314 0.04904 0.00396 -3.12704 3.10196 -0.04332 -0.00500 3.13290 0.00145 -3.13389 3.13250 -0.00283 0.00062 3.13884 -3.13730 0.00092 3.14071 -0.00603 -0.00708 3.12937 3.14146 0.00502 0.00321 -3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000721 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.273378e-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 1.7615 1.4309 0.9625 1.3603 1.4572 1.3506 1.3234 1.3228 1.3608 1.5833 1.5511 1.5396 1.555 1.5434 1.5359 1.538 1.5384 1.0972 1.5538 1.0924 1.0931 1.0941 1.0907 1.088 1.0898 1.5119 1.0898 1.0938 1.0935 1.0926 1.0929 1.0941 1.0937 1.0919 1.399 1.3977 1.0772 1.3924 1.0857 1.3937 1.0848 1.3916 1.0826 1.3905 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 109.1737 120.6497 109.4285 129.9141 102.5638 102.7996 113.6619 112.722 103.9519 102.0079 109.5002 115.3199 102.5182 110.0911 114.3355 110.3242 112.3676 107.1939 103.8548 118.7777 104.7529 115.072 107.7948 105.7595 107.1981 110.5781 110.2681 112.1062 110.3873 106.3384 105.8914 109.4246 111.4175 110.5943 112.9025 106.6292 115.509 105.8821 107.7336 110.9692 108.0471 108.4756 111.2376 110.2449 109.1617 109.3806 109.572 107.1527 111.1865 113.0893 109.3561 108.6634 107.3915 106.9126 111.0009 109.7906 112.7593 107.6695 108.4768 106.9371 120.7612 121.1503 118.0583 110.3087 122.3797 127.3022 121.4933 119.5167 118.9873 121.3956 119.4878 119.1162 118.9917 120.9393 120.068 119.0849 120.843 120.0718 114.8976 121.6839 123.4179 119.4732 119.5513 120.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -69.7075 45.7439 171.3201 -179.4813 -0.3949 -118.4717 4.7597 120.666 62.6517 -174.1169 -58.2106 0.4343 179.3927 179.4094 -1.6321 0.2416 179.9946 -0.2648 -179.159 0.0072 -179.741 161.2276 43.8369 -76.8856 39.6032 -77.7875 161.49 -83.0238 159.5855 38.863 -164.5136 66.1833 -51.5314 -42.2434 -171.5465 70.7388 76.3233 -52.9798 -170.6945 -63.4288 176.0674 57.2636 174.7898 54.286 -64.5177 60.4778 -60.0261 -178.8298 -22.5777 -145.0568 97.6234 94.6468 -27.8322 -145.1521 -145.7955 91.7254 -25.5945 -65.3013 57.269 176.2785 -177.7339 -55.1636 63.8459 59.6227 -177.807 -58.7976 57.0453 175.9704 -64.9049 173.3633 -67.7116 51.4131 -65.2712 53.654 172.7786 28.3649 -90.857 151.4794 159.8792 40.6573 -77.0063 -82.4054 158.3726 40.709 -167.006 71.4739 -45.9736 69.0359 -52.4842 -169.9316 -49.8198 -171.3399 71.2126 -3.152 115.2962 -125.3223 118.3715 -123.1803 -3.7988 -123.2771 -4.8289 114.5526 79.6724 -98.2891 -158.3048 23.7337 -41.1192 140.9193 -177.7965 2.8111 0.2266 -179.1657 177.7287 -2.4836 -0.2864 179.5013 0.0832 -179.5583 179.4787 -0.1628 0.0349 179.8422 -179.7536 0.0537 179.9489 -0.3459 -0.4064 179.2988 179.9932 0.2882 0.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551858010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.650819 0.000000 8.983937 2.862730 0.000000 8.834749 4.098971 1.337691 0.000000 9.488854 4.223346 2.174709 2.240088 0.000000 8.199770 1.406528 2.520107 3.529088 4.399343 0.000000 8.746306 2.493396 3.856228 4.765403 5.879036 1.569098 0.000000 6.681321 2.465860 3.139905 3.726041 4.764453 1.543487 2.412899 0.000000 8.113361 3.706180 4.314032 4.838964 6.403616 2.429583 1.542232 2.450403 0.000000 6.766123 3.695176 3.902969 4.189244 5.759242 2.418751 2.480458 1.528001 1.542976 0.000000 9.068601 2.329139 1.444138 2.417991 3.585656 1.533206 2.525313 2.590050 3.079372 3.095104 0.000000 6.022265 3.186625 3.011226 3.245742 4.023045 2.649965 3.872298 1.529793 3.834604 2.574233 3.180377 0.000000 8.629291 2.868538 5.044773 6.043834 6.864577 2.547753 1.534429 3.036560 2.524220 3.304157 3.858906 4.494387 0.000000 10.260518 3.219798 4.288436 5.247534 6.318841 2.604591 1.527433 3.813129 2.548254 3.780598 2.877456 5.157451 2.458622 0.000000 4.519212 4.429114 4.485696 4.527661 5.256423 3.923738 4.879549 2.494065 4.575997 3.127663 4.626185 1.503733 5.222321 6.304087 0.000000 9.381156 2.994724 1.340837 2.186959 1.310056 3.257894 4.705142 3.906676 5.412039 4.970031 2.522269 3.540141 5.658844 5.097231 4.947805 0.000000 3.983235 4.776575 5.444983 5.677789 6.029006 4.591002 5.472118 3.251414 5.366889 4.072707 5.552597 2.518653 5.439603 6.947402 1.391871 5.677980 0.000000 3.985018 5.599772 5.217034 4.940805 6.006726 4.856680 5.642732 3.387733 4.976708 3.439442 5.356633 2.522824 6.114280 7.033436 1.390760 5.853509 2.383970 0.000000 2.698795 6.113712 6.775472 6.898640 7.290597 5.884994 6.615457 4.474548 6.345215 5.032201 6.867803 3.800476 6.457333 8.125803 2.423663 7.026798 1.385191 2.768110 0.000000 2.698980 6.782300 6.592639 6.301065 7.273225 6.096294 6.758000 4.575029 6.014786 4.529165 6.709116 3.803323 7.039380 8.199768 2.422429 7.171604 2.765913 1.386325 2.406084 0.000000 9.133052 4.692134 2.070474 1.311267 1.347669 4.450821 5.837081 4.604648 6.044184 5.294853 3.456436 3.802963 6.997272 6.323682 4.968849 2.075455 5.986627 5.435270 7.179383 6.723347 0.000000 1.729234 6.991686 7.259636 7.155796 7.831577 6.525012 7.177274 5.011466 6.620163 5.213576 7.357708 4.293123 7.182167 8.682000 2.789977 7.672956 2.390050 2.391448 1.385694 1.384763 7.491164 0.000000 6.324575 2.613836 4.059769 4.749797 5.518247 2.118981 2.649423 1.098800 2.850740 2.130719 3.480602 2.110103 2.661074 4.142800 2.585818 4.622781 2.861785 3.629698 4.006920 4.591246 5.520834 4.735934 0.000000 8.139912 4.479771 5.390309 5.910545 7.457912 3.340955 2.184920 3.205673 1.091168 2.199992 4.145440 4.610570 2.570834 3.058330 5.102989 6.451390 5.739179 5.418968 6.554699 6.272338 7.109286 6.785635 3.300334 0.000000 8.845918 4.312306 4.349614 4.716689 6.499570 2.982984 2.179311 3.211330 1.092328 2.179684 3.099768 4.421818 3.403707 2.592930 5.260899 5.568799 6.209981 5.503563 7.196221 6.589727 5.999644 7.353506 3.820337 1.742248 0.000000 6.967793 4.248014 3.659530 3.611330 5.462021 2.921420 3.199136 2.159617 2.182223 1.093328 3.064150 2.692111 4.273055 4.261452 3.299831 4.849623 4.492625 3.311655 5.426837 4.488050 4.766989 5.414271 3.016762 2.935438 2.309629 0.000000 5.965552 4.492619 4.886888 5.082606 6.604851 3.348184 3.270665 2.178422 2.205943 1.089379 4.166854 2.988849 3.720199 4.630363 2.999045 5.887677 3.792066 3.078782 4.498267 3.908452 6.117205 4.537331 2.360880 2.375324 2.904044 1.746759 0.000000 9.060409 3.294274 2.034930 2.433999 4.168653 2.176821 2.728960 2.843945 2.743902 2.794544 1.088432 3.457562 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2.476598 4.288216 0.000000 9.275288 5.795641 3.134361 2.101558 2.152795 5.475921 6.842995 5.453034 6.899722 6.021401 4.476205 4.477875 8.029276 7.345099 5.416090 3.139205 6.496496 5.628148 7.562448 6.824732 1.079287 7.693844 6.372674 7.945047 6.810037 5.356863 6.748348 4.549742 5.054648 3.590503 4.343740 8.236427 8.072128 8.941750 7.473675 8.377294 6.880869 6.473943 4.168939 6.689101 5.094897 8.443693 7.246625 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883054 0.1453666 0.1193879 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 639 639 639 640 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 1970.8246558224 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 -0.0551414715 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1961.4192057614 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 -0.0544244405 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1971.9739036013 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 -0.0552465488 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.6366249864 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 -0.0551572682 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.3790515370 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 -0.0551222390 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.6971146934 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 -0.0551484673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.7775967440 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 -0.0551527066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.7827109995 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 -0.0551523857 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.7657903114 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 -0.0551506728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.7581659561 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 -0.0551504371 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= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.44D-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= 640 639 639 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1360.42172774020 -1360.03482267498 0.386905065216 -1361.02021108569 -0.985388410707 -1361.02379863366 -0.003587547966 -1361.03948321145 -0.015684577796 -1361.04012724448 -0.000644033023 -1361.04019043874 -0.000063194266 -1361.04019895308 -0.000008514335 -1361.04019930801 -0.000000354937 -1361.04019938082 -0.000000072807 -1361.04019938583 -0.000000005004 -1361.04019938644 -0.000000000610 -1361.04019938667 -0.000000000239 -1361.04019938684 -0.000000000167 -1361.04019938657 0.000000000272 -1361.04019939 15 1.356606058503e+03 -7.152323136361e+03 2.452558381421e+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. 6.59149790e-01 -1.71231386e+00 -3.97569944e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.009868190 0.010614407 0.002281502 -0.000534564 -0.006659869 0.010699446 -0.009623813 0.004906455 0.004850341 0.004041584 0.007815118 -0.017029273 0.008168376 -0.011193636 0.006295475 0.000755898 0.003395036 -0.008592063 -0.004287063 0.001299688 0.000092699 0.002309403 0.001432108 0.002884463 -0.002012700 0.003823202 -0.004489035 0.002852260 0.003315614 -0.004244794 -0.006786851 0.000919110 -0.003822546 0.001670644 -0.004138865 -0.000345528 -0.001442841 0.003562404 0.004444545 -0.004122121 -0.002150413 -0.001679905 0.000001508 -0.002230135 -0.000073971 -0.009382011 -0.001643186 0.014172038 -0.002603103 -0.002042291 0.004249299 -0.000767059 -0.001697072 -0.005169469 0.000250700 0.001010831 0.005424547 0.002066894 0.001404326 -0.004901728 0.014095550 -0.007337544 -0.008233410 -0.004267473 -0.004413002 -0.000963673 -0.000527108 -0.001692407 0.000139343 -0.000512933 0.000819636 0.000482855 -0.000268298 -0.000537856 -0.000539015 0.000531022 -0.000572632 -0.000264523 0.000724759 0.000746229 0.000281341 0.000670390 0.000321577 0.000459992 0.000634237 0.000023203 0.001483920 -0.000728327 -0.000082780 -0.000257621 -0.000937341 -0.000603458 0.000522984 0.000195215 -0.001803978 0.000778976 0.001271197 0.000058874 -0.000084721 -0.001173048 0.001071716 -0.000811865 0.000066109 -0.001039414 0.001449009 -0.000946050 0.001510962 -0.000074805 0.000571253 -0.000507760 -0.001097450 0.000008909 0.000139584 0.001993271 -0.000686641 0.001715476 -0.000053501 -0.000712026 -0.000536310 0.000878820 -0.000294035 -0.000364743 -0.000998558 0.000598406 0.000686022 0.000850743 0.000845109 0.000753804 -0.000545964 0.000417793 -0.000098031 -0.000442191 0.017029273 0.004147082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.04341863900 -1361.04342116218 -0.000002523173 -1361.04342117032 -0.000000008140 -1361.04342118742 -0.000000017105 -1361.04342118861 -0.000000001191 -1361.04342118914 -0.000000000523 -1361.04342118901 0.000000000123 -1361.04342118894 0.000000000073 -1361.04342119 8 1.356008775255e+03 -7.129045846745e+03 2.441290634782e+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) PT57017.300S Mon Jul 26 19:41:29 2021 7.69579933e-01 -1.72228353e+00 -4.41547926e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1361.0434212 8.286E-9 9.253E-6 3.2241551,-11.9643843,8.7402292,-3.1033011,-3.0362743,-0.4798742 C01 [X(C17H22Cl1N3O1)] -1.6521849 0.9044297 0.1129398 0.000005545 0.000006678 0.000000076 0.000011215 0.000002812 0.000001729 0.000031186 0.000000209 -0.000011682 0.000002542 0.000005928 0.000026841 -0.000000118 0.000032547 -0.000010606 0.000013017 -0.000022042 0.000000407 -0.000009073 0.000022605 -0.000010015 0.000002735 0.000009473 -0.000008486 -0.000008347 -0.000000636 0.000004297 0.000006886 0.000003447 0.000002122 -0.000032508 -0.000012237 -0.000006718 0.000006160 -0.000010281 0.000000826 -0.000003401 0.000008386 0.000016433 -0.000013118 -0.000008560 -0.000011079 0.000002989 0.000003810 0.000000896 0.000005128 -0.000030435 -0.000019860 0.000004473 0.000002465 -0.000007379 -0.000002529 -0.000001185 0.000007001 0.000002829 0.000003322 0.000000435 0.000005077 0.000008634 0.000000807 -0.000018594 -0.000018484 0.000002917 -0.000018258 -0.000019530 -0.000008323 0.000001463 -0.000005968 -0.000004361 0.000000739 -0.000002657 0.000003239 0.000001858 0.000000749 0.000005722 -0.000003831 -0.000000851 0.000006660 -0.000006112 -0.000000544 -0.000000928 0.000005661 0.000002106 0.000004298 0.000011257 0.000001817 0.000010817 -0.000003665 0.000005533 0.000002398 -0.000000946 0.000001333 -0.000001550 0.000000555 0.000000046 -0.000002032 -0.000002274 -0.000002812 -0.000005377 0.000003628 -0.000008787 0.000001888 0.000004219 0.000002695 0.000003767 0.000003648 -0.000002969 0.000003980 -0.000000345 0.000005676 0.000009648 -0.000006583 0.000000429 0.000000249 -0.000004442 0.000011002 -0.000001942 0.000000828 -0.000000587 -0.000002136 -0.000001239 0.000001260 -0.000000178 0.000002690 0.000001337 -0.000004222 -0.000000957 0.000002148 0.000001800 0.000000016 0.000002120 -0.000002379 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-CIBELES17 PAULAPLA Optimization metconazole_trans CONF27 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 CONF27 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/CONF27/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 1.7615 1.4309 0.9625 1.3603 1.4572 1.3506 1.3234 1.3228 1.3608 1.5833 1.5511 1.5396 1.555 1.5434 1.5359 1.538 1.5384 1.0972 1.5538 1.0924 1.0931 1.0941 1.0907 1.088 1.0898 1.5119 1.0898 1.0938 1.0935 1.0926 1.0929 1.0941 1.0937 1.0919 1.399 1.3977 1.0772 1.3924 1.0857 1.3937 1.0848 1.3916 1.0826 1.3905 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 109.1737 120.6497 109.4285 129.9141 102.5638 102.7996 113.6619 112.722 103.9519 102.0079 109.5002 115.3199 102.5182 110.0911 114.3355 110.3242 112.3676 107.1939 103.8548 118.7777 104.7529 115.072 107.7948 105.7595 107.1981 110.5781 110.2681 112.1062 110.3873 106.3384 105.8914 109.4246 111.4175 110.5943 112.9025 106.6292 115.509 105.8821 107.7336 110.9692 108.0471 108.4756 111.2376 110.2449 109.1617 109.3806 109.572 107.1527 111.1865 113.0893 109.3561 108.6634 107.3915 106.9126 111.0009 109.7906 112.7593 107.6695 108.4768 106.9371 120.7612 121.1503 118.0583 110.3087 122.3797 127.3022 121.4933 119.5167 118.9873 121.3956 119.4878 119.1162 118.9917 120.9393 120.068 119.0849 120.843 120.0718 114.8976 121.6839 123.4179 119.4732 119.5513 120.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -69.7075 45.7439 171.3201 -179.4813 -0.3949 -118.4717 4.7597 120.666 62.6517 -174.1169 -58.2106 0.4343 179.3927 179.4094 -1.6321 0.2416 179.9946 -0.2648 -179.159 0.0072 -179.741 161.2276 43.8369 -76.8856 39.6032 -77.7875 161.49 -83.0238 159.5855 38.863 -164.5136 66.1833 -51.5314 -42.2434 -171.5465 70.7388 76.3233 -52.9798 -170.6945 -63.4288 176.0674 57.2636 174.7898 54.286 -64.5177 60.4778 -60.0261 -178.8298 -22.5777 -145.0568 97.6234 94.6468 -27.8322 -145.1521 -145.7955 91.7254 -25.5945 -65.3013 57.269 176.2785 -177.7339 -55.1636 63.8459 59.6227 -177.807 -58.7976 57.0453 175.9704 -64.9049 173.3633 -67.7116 51.4131 -65.2712 53.654 172.7786 28.3649 -90.857 151.4794 159.8792 40.6573 -77.0063 -82.4054 158.3726 40.709 -167.006 71.4739 -45.9736 69.0359 -52.4842 -169.9316 -49.8198 -171.3399 71.2126 -3.152 115.2962 -125.3223 118.3715 -123.1803 -3.7988 -123.2771 -4.8289 114.5526 79.6724 -98.2891 -158.3048 23.7337 -41.1192 140.9193 -177.7965 2.8111 0.2266 -179.1657 177.7287 -2.4836 -0.2864 179.5013 0.0832 -179.5583 179.4787 -0.1628 0.0349 179.8422 -179.7536 0.0537 179.9489 -0.3459 -0.4064 179.2988 179.9932 0.2882 0.1844 -179.5206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00188 0.00275 0.00354 0.00381 0.00428 0.00541 0.00808 0.00984 0.01166 0.01564 0.01720 0.01748 0.01876 0.02027 0.02049 0.02233 0.02417 0.02554 0.02597 0.02829 0.02921 0.03580 0.03671 0.03915 0.04152 0.04200 0.04238 0.04318 0.04497 0.04533 0.04556 0.04624 0.04673 0.04692 0.04869 0.05133 0.05473 0.05540 0.05798 0.05965 0.06381 0.06604 0.06974 0.07254 0.07498 0.07845 0.08466 0.08703 0.09343 0.09719 0.10788 0.11278 0.11546 0.11580 0.11634 0.11762 0.11904 0.12271 0.12604 0.12696 0.13274 0.14390 0.14976 0.15360 0.15683 0.15866 0.16185 0.17174 0.17997 0.18520 0.18757 0.19230 0.19805 0.20231 0.20614 0.22360 0.22668 0.23130 0.23190 0.24031 0.25271 0.25830 0.25901 0.26491 0.26743 0.26963 0.28092 0.29260 0.30608 0.31453 0.31977 0.32249 0.32537 0.32869 0.33007 0.33138 0.33246 0.33274 0.33505 0.33531 0.33821 0.33963 0.34098 0.34178 0.34278 0.34564 0.35138 0.35174 0.35528 0.35935 0.36114 0.36766 0.37328 0.37678 0.41006 0.41227 0.41856 0.45995 0.46261 0.46313 0.49122 0.50414 0.50993 0.52913 0.59898 Angle between quadratic step and forces= 72.16 degrees. 1 2 0.00025726 0.00000010 0.00000008 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 3.32876 2.70410 1.81877 2.57051 2.75377 2.55233 2.50081 2.49981 2.57161 2.99205 2.93112 2.90943 2.93856 2.91669 2.90248 2.90643 2.90722 2.07347 2.93631 2.06424 2.06567 2.06763 2.06118 2.05605 2.05941 2.85705 2.05945 2.06691 2.06647 2.06464 2.06532 2.06760 2.06684 2.06341 2.64379 2.64133 2.03567 2.63117 2.05170 2.63362 2.04996 2.62971 2.04585 2.62759 2.04582 2.03956 1.90544 2.10573 1.90989 2.26743 1.79008 1.79419 1.98377 1.96737 1.81430 1.78037 1.91114 2.01271 1.78928 1.92145 1.99553 1.92552 1.96119 1.87089 1.81261 2.07306 1.82828 2.00839 1.88137 1.84585 1.87096 1.92995 1.92454 1.95662 1.92662 1.85596 1.84815 1.90982 1.94460 1.93024 1.97052 1.86103 2.01601 1.84799 1.88031 1.93678 1.88578 1.89326 1.94146 1.92414 1.90523 1.90905 1.91239 1.87017 1.94057 1.97378 1.90862 1.89653 1.87433 1.86598 1.93733 1.91621 1.96802 1.87919 1.89328 1.86640 2.10768 2.11447 2.06051 1.92525 2.13593 2.22184 2.12046 2.08596 2.07672 2.11875 2.08546 2.07897 2.07680 2.11079 2.09558 2.07842 2.10911 2.09565 2.00534 2.12379 2.15405 2.08520 2.08656 2.11141 -1.21663 0.79838 2.99010 -3.13254 -0.00689 -2.06772 0.08307 2.10602 1.09348 -3.03891 -1.01597 0.00758 3.13099 3.13129 -0.02849 0.00422 3.14150 -0.00462 -3.12691 0.00013 -3.13707 2.81395 0.76510 -1.34191 0.69121 -1.35765 2.81853 -1.44904 2.78529 0.67829 -2.87130 1.15512 -0.89939 -0.73729 -2.99405 1.23462 1.33209 -0.92467 -2.97918 -1.10704 3.07296 0.99944 3.05066 0.94747 -1.12605 1.05554 -1.04765 -3.12117 -0.39406 -2.53172 1.70385 1.65190 -0.48576 -2.53338 -2.54461 1.60091 -0.44671 -1.13972 0.99953 3.07664 -3.10204 -0.96279 1.11432 1.04061 -3.10332 -1.02621 0.99563 3.07126 -1.13280 3.02576 -1.18179 0.89733 -1.13920 0.93644 3.01556 0.49506 -1.58575 2.64381 2.79042 0.70960 -1.34401 -1.43825 2.76412 0.71051 -2.91481 1.24745 -0.80239 1.20490 -0.91602 -2.96587 -0.86952 -2.99045 1.24289 -0.05501 2.01230 -2.18729 2.06597 -2.14990 -0.06630 -2.15159 -0.08428 1.99932 1.39055 -1.71547 -2.76294 0.41423 -0.71767 2.45951 -3.10313 0.04906 0.00396 -3.12703 3.10195 -0.04335 -0.00500 3.13289 0.00145 -3.13388 3.13249 -0.00284 0.00061 3.13884 -3.13729 0.00094 3.14070 -0.00604 -0.00709 3.12936 3.14147 0.00503 0.00322 -3.13323 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 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0.00037 0.00034 0.00049 0.00076 0.00073 0.00087 0.00009 -0.00014 -0.00026 -0.00050 -0.00010 0.00004 -0.00014 0.00011 0.00016 0.00001 -0.00010 -0.00008 -0.00007 -0.00004 -0.00002 -0.00001 -0.00010 -0.00008 -0.00007 -0.00005 -0.00014 -0.00004 -0.00003 -0.00012 -0.00002 -0.00003 -0.00012 -0.00002 -0.00011 -0.00009 -0.00022 -0.00016 -0.00013 -0.00026 -0.00015 -0.00013 -0.00026 0.00008 0.00010 0.00008 0.00009 0.00011 0.00009 0.00009 0.00011 0.00009 0.00011 0.00020 0.00017 0.00012 0.00021 0.00018 0.00009 0.00018 0.00015 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00001 0.00004 0.00010 0.00014 0.00008 0.00011 0.00016 0.00010 0.00014 0.00018 0.00012 0.00029 0.00030 0.00030 0.00024 0.00024 0.00024 0.00019 0.00019 0.00019 -0.00010 -0.00016 -0.00014 -0.00011 -0.00017 -0.00015 -0.00012 -0.00017 -0.00016 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00006 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 3.32882 2.70408 1.81877 2.57044 2.75380 2.55231 2.50081 2.49977 2.57157 2.99219 2.93113 2.90943 2.93852 2.91671 2.90250 2.90639 2.90723 2.07345 2.93633 2.06424 2.06566 2.06761 2.06117 2.05604 2.05938 2.85706 2.05943 2.06690 2.06647 2.06462 2.06530 2.06759 2.06683 2.06337 2.64378 2.64132 2.03568 2.63116 2.05169 2.63363 2.04996 2.62969 2.04584 2.62756 2.04582 2.03955 1.90545 2.10584 1.90990 2.26731 1.79008 1.79420 1.98383 1.96732 1.81428 1.78034 1.91113 2.01278 1.78927 1.92147 1.99551 1.92550 1.96122 1.87088 1.81262 2.07302 1.82824 2.00847 1.88140 1.84582 1.87099 1.92994 1.92455 1.95660 1.92660 1.85597 1.84814 1.90978 1.94466 1.93022 1.97048 1.86107 2.01600 1.84799 1.88026 1.93676 1.88572 1.89340 1.94146 1.92411 1.90519 1.90907 1.91242 1.87020 1.94060 1.97374 1.90858 1.89660 1.87429 1.86600 1.93728 1.91620 1.96802 1.87920 1.89331 1.86643 2.10769 2.11447 2.06050 1.92524 2.13582 2.22196 2.12046 2.08594 2.07673 2.11876 2.08545 2.07897 2.07677 2.11083 2.09557 2.07839 2.10914 2.09564 2.00533 2.12378 2.15406 2.08517 2.08655 2.11145 -1.21534 0.79963 2.99139 -3.13221 -0.00688 -2.06735 0.08341 2.10650 1.09424 -3.03818 -1.01509 0.00767 3.13085 3.13102 -0.02898 0.00411 3.14154 -0.00476 -3.12681 0.00028 -3.13707 2.81386 0.76502 -1.34198 0.69117 -1.35767 2.81852 -1.44914 2.78521 0.67822 -2.87135 1.15498 -0.89943 -0.73732 -2.99417 1.23460 1.33206 -0.92479 -2.97920 -1.10715 3.07286 0.99922 3.05050 0.94734 -1.12631 1.05539 -1.04778 -3.12143 -0.39397 -2.53162 1.70393 1.65199 -0.48566 -2.53329 -2.54452 1.60102 -0.44661 -1.13961 0.99973 3.07681 -3.10192 -0.96258 1.11450 1.04070 -3.10314 -1.02606 0.99567 3.07128 -1.13276 3.02580 -1.18177 0.89737 -1.13916 0.93645 3.01559 0.49516 -1.58561 2.64390 2.79053 0.70976 -1.34392 -1.43811 2.76430 0.71063 -2.91451 1.24775 -0.80209 1.20514 -0.91578 -2.96563 -0.86933 -2.99026 1.24308 -0.05511 2.01214 -2.18743 2.06586 -2.15007 -0.06645 -2.15171 -0.08445 1.99916 1.39055 -1.71545 -2.76296 0.41423 -0.71762 2.45957 -3.10313 0.04907 0.00395 -3.12704 3.10194 -0.04335 -0.00500 3.13290 0.00145 -3.13388 3.13250 -0.00284 0.00062 3.13884 -3.13729 0.00093 3.14071 -0.00603 -0.00709 3.12936 3.14146 0.00502 0.00322 -3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001224 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.336385e-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 1.7615 1.4309 0.9625 1.3603 1.4572 1.3506 1.3234 1.3228 1.3608 1.5833 1.5511 1.5396 1.555 1.5434 1.5359 1.538 1.5384 1.0972 1.5538 1.0924 1.0931 1.0941 1.0907 1.088 1.0898 1.5119 1.0898 1.0938 1.0935 1.0926 1.0929 1.0941 1.0937 1.0919 1.399 1.3977 1.0772 1.3924 1.0857 1.3937 1.0848 1.3916 1.0826 1.3905 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 109.1737 120.6497 109.4285 129.9141 102.5638 102.7996 113.6619 112.722 103.9519 102.0079 109.5002 115.3199 102.5182 110.0911 114.3355 110.3242 112.3676 107.1939 103.8548 118.7777 104.7529 115.072 107.7948 105.7595 107.1981 110.5781 110.2681 112.1062 110.3873 106.3384 105.8914 109.4246 111.4175 110.5943 112.9025 106.6292 115.509 105.8821 107.7336 110.9692 108.0471 108.4756 111.2376 110.2449 109.1617 109.3806 109.572 107.1527 111.1865 113.0893 109.3561 108.6634 107.3915 106.9126 111.0009 109.7906 112.7593 107.6695 108.4768 106.9371 120.7612 121.1503 118.0583 110.3087 122.3797 127.3022 121.4933 119.5167 118.9873 121.3956 119.4878 119.1162 118.9917 120.9393 120.068 119.0849 120.843 120.0718 114.8976 121.6839 123.4179 119.4732 119.5513 120.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -69.7075 45.7439 171.3201 -179.4813 -0.3949 -118.4717 4.7597 120.666 62.6517 -174.1169 -58.2106 0.4343 179.3927 179.4094 -1.6321 0.2416 179.9946 -0.2648 -179.159 0.0072 -179.741 161.2276 43.8369 -76.8856 39.6032 -77.7875 161.49 -83.0238 159.5855 38.863 -164.5136 66.1833 -51.5314 -42.2434 -171.5465 70.7388 76.3233 -52.9798 -170.6945 -63.4288 176.0674 57.2636 174.7898 54.286 -64.5177 60.4778 -60.0261 -178.8298 -22.5777 -145.0568 97.6234 94.6468 -27.8322 -145.1521 -145.7955 91.7254 -25.5945 -65.3013 57.269 176.2785 -177.7339 -55.1636 63.8459 59.6227 -177.807 -58.7976 57.0453 175.9704 -64.9049 173.3633 -67.7116 51.4131 -65.2712 53.654 172.7786 28.3649 -90.857 151.4794 159.8792 40.6573 -77.0063 -82.4054 158.3726 40.709 -167.006 71.4739 -45.9736 69.0359 -52.4842 -169.9316 -49.8198 -171.3399 71.2126 -3.152 115.2962 -125.3223 118.3715 -123.1803 -3.7988 -123.2771 -4.8289 114.5526 79.6724 -98.2891 -158.3048 23.7337 -41.1192 140.9193 -177.7965 2.8111 0.2266 -179.1657 177.7287 -2.4836 -0.2864 179.5013 0.0832 -179.5583 179.4787 -0.1628 0.0349 179.8422 -179.7536 0.0537 179.9489 -0.3459 -0.4064 179.2988 179.9932 0.2882 0.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 1970.7581659561 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 -0.0551504371 0.000000 8.713918 0.000000 9.006895 2.887096 0.000000 8.899537 4.160090 1.360256 0.000000 9.362209 4.245040 2.194165 2.262639 0.000000 8.273344 1.430946 2.535013 3.573164 4.413086 0.000000 8.851463 2.524503 3.890198 4.815615 5.919614 1.583326 0.000000 6.748208 2.483562 3.144846 3.775257 4.726723 1.551082 2.436113 0.000000 8.207606 3.743423 4.357401 4.896196 6.435663 2.447921 1.555016 2.467510 0.000000 6.846441 3.725858 3.923159 4.236371 5.741829 2.431846 2.502258 1.538018 1.553826 0.000000 9.144360 2.341013 1.457231 2.448433 3.618747 1.539603 2.550442 2.611290 3.130723 3.135142 0.000000 6.070528 3.195890 2.994051 3.289399 3.927354 2.658978 3.901036 1.538435 3.863446 2.595692 3.193535 0.000000 8.757165 2.881412 5.074874 6.103062 6.889818 2.562827 1.543444 3.067181 2.543136 3.339378 3.879948 4.530495 0.000000 10.370857 3.260529 4.322726 5.277529 6.390615 2.621112 1.535925 3.838374 2.568061 3.802964 2.890628 5.183925 2.478472 0.000000 4.559295 4.448110 4.472177 4.567411 5.129788 3.948734 4.929169 2.517472 4.621674 3.165059 4.654101 1.511887 5.284872 6.352814 0.000000 9.288188 2.993479 1.350633 2.212855 1.322845 3.256201 4.736497 3.856582 5.440134 4.950251 2.544300 3.436243 5.670429 5.164815 4.832311 0.000000 4.021631 4.784830 5.440311 5.734443 5.917954 4.607684 5.504381 3.261600 5.388850 4.090043 5.575455 2.531158 5.479712 6.985186 1.399032 5.569071 0.000000 4.023458 5.635761 5.200315 4.959194 5.855613 4.899767 5.722305 3.431912 5.059099 3.509934 5.399594 2.534901 6.214317 7.108350 1.397732 5.734303 2.398027 0.000000 2.729753 6.133882 6.774992 6.954482 7.167794 5.914985 6.665169 4.498016 6.382688 5.063215 6.902459 3.819444 6.519793 8.181547 2.435395 6.916824 1.392353 2.784233 0.000000 2.729887 6.825126 6.582778 6.325050 7.117049 6.147666 6.847926 4.624148 6.103825 4.602336 6.760374 3.822196 7.153820 8.288081 2.434230 7.052781 2.782180 1.393653 2.421067 0.000000 9.104134 4.743104 2.093980 1.323371 1.360837 4.485601 5.886489 4.617121 6.090866 5.311615 3.492206 3.786600 7.046736 6.375195 4.931950 2.097481 5.974502 5.363099 7.157773 6.652057 0.000000 1.761505 7.022319 7.251203 7.192495 7.682717 6.565040 7.248335 5.046313 6.683044 5.263668 7.399534 4.309114 7.274893 8.755923 2.797790 7.552003 2.398620 2.399919 1.391585 1.390459 7.438412 0.000000 6.411781 2.608681 4.054817 4.795490 5.463209 2.115788 2.665577 1.097235 2.862978 2.144969 3.488838 2.118404 2.688202 4.165654 2.620057 4.553198 2.876838 3.692396 4.041919 4.662991 5.526688 4.790896 0.000000 8.236383 4.502914 5.430363 5.969083 7.479978 3.351807 2.192118 3.213772 1.092350 2.210225 4.194033 4.632443 2.578503 3.085212 5.143853 6.469467 5.747824 5.508742 6.581939 6.371608 7.152565 6.850112 3.302257 0.000000 8.936718 4.360577 4.411107 4.778932 6.563221 3.007541 2.188749 3.232782 1.093106 2.189211 3.166562 4.456879 3.417906 2.604424 5.308624 5.630580 6.236437 5.583799 7.235171 6.675094 6.063131 7.414096 3.834976 1.749260 0.000000 7.047036 4.271382 3.668797 3.643053 5.437588 2.923543 3.210703 2.163779 2.192612 1.094143 3.094578 2.710514 4.300769 4.267623 3.334917 4.824979 4.514466 3.376641 5.461110 4.555990 4.771002 5.462806 3.027480 2.954531 2.321093 0.000000 6.048858 4.521220 4.900613 5.125535 6.563953 3.363299 3.299444 2.186402 2.218825 1.090730 4.206028 3.005911 3.767708 4.662752 3.034554 5.849161 3.803627 3.158323 4.525772 3.992472 6.119910 4.591548 2.382134 2.390324 2.912096 1.752111 0.000000 9.169701 3.308602 2.043296 2.453264 4.199402 2.180156 2.743859 2.880066 2.800345 2.852031 1.088013 3.494664 4.241728 3.008980 4.828076 3.346316 5.912599 5.311579 7.154002 6.661456 3.717939 7.461555 3.870175 3.879899 2.518561 2.533417 3.927505 0.000000 10.165241 2.526703 2.068480 3.138369 3.997861 2.144207 2.785349 3.521221 3.673443 4.030057 1.089795 4.201099 4.037876 2.561102 5.673177 2.840938 6.500096 6.476243 7.849066 7.829736 4.053309 8.421173 4.251433 4.662728 3.606589 4.062582 5.104017 1.767181 0.000000 6.525688 3.734934 2.568061 2.444858 3.477678 3.016291 4.269465 2.171360 4.068444 2.800412 3.019932 1.089815 5.185536 5.376347 2.137063 3.208102 3.391506 2.641667 4.556282 4.024447 3.003321 4.792428 3.032372 4.949799 4.407926 2.473672 3.338656 3.104284 4.078417 0.000000 6.532258 2.845325 2.860361 3.379185 3.348090 2.820443 4.261855 2.160492 4.578211 3.512948 3.320610 1.093762 4.767064 5.440830 2.142436 2.856120 2.714525 3.342704 4.074712 4.522100 3.575995 4.798938 2.509945 5.374018 5.194772 3.695165 3.987432 3.904504 4.180610 1.757014 0.000000 9.372599 2.630066 5.202702 6.380454 6.848010 2.854246 2.190430 3.637391 3.504498 4.225416 4.102537 4.956492 1.093528 2.721095 5.807704 5.574901 5.878910 6.882593 6.975439 7.847737 7.202700 7.874771 3.216337 3.648274 4.289401 5.136152 4.725935 4.680699 4.053797 5.651598 4.956204 0.000000 7.777322 3.110122 5.317719 6.265034 6.981365 2.816802 2.213263 2.766602 2.787891 3.130812 4.301791 4.125498 1.092562 3.463440 4.609225 5.851353 4.627158 5.554935 5.565988 6.364905 7.135209 6.356063 2.055722 2.711953 3.830197 4.194964 3.295814 4.663060 4.676358 4.929807 4.403556 1.775993 0.000000 9.307550 3.933044 5.984290 6.954000 7.892904 3.512108 2.166768 3.960864 2.801062 3.887441 4.687608 5.470077 1.092923 2.686406 6.127380 6.668278 6.317630 6.933875 7.245496 7.793308 7.976838 7.920881 3.591410 2.452067 3.547643 4.834892 4.184195 4.886419 4.763341 6.076882 5.800967 1.762026 1.755825 0.000000 10.897348 3.001412 4.376603 5.499848 6.252209 2.860130 2.181901 4.281730 3.518334 4.581575 3.089915 5.518709 2.764451 1.094124 6.768770 4.968466 7.293410 7.671417 8.548170 8.876205 6.450364 9.254543 4.523993 4.046879 3.650919 5.069562 5.463317 3.513031 2.470306 5.769044 5.561990 2.554201 3.784414 3.099321 0.000000 10.829186 4.186405 5.393140 6.291593 7.479294 3.556577 2.166301 4.586677 2.871314 4.324871 3.946928 6.028057 2.648757 1.093725 7.068906 6.255088 7.638734 7.761422 8.748070 8.856392 7.428464 9.292063 4.775621 3.013735 2.863811 4.859675 5.028435 3.933667 3.634889 6.265931 6.358560 2.968328 3.670420 2.390456 1.766291 0.000000 10.707691 3.766602 4.040734 4.813758 6.156435 2.946042 2.202028 4.139887 2.789012 3.936072 2.648648 5.334280 3.458878 1.091908 6.578925 5.030918 7.392186 7.200026 8.607353 8.441539 5.976070 9.063781 4.705015 3.468065 2.405568 4.119738 4.887118 2.483409 2.253576 5.302909 5.651625 3.766878 4.353031 3.671603 1.773868 1.756222 0.000000 8.284585 0.962453 3.721291 4.924862 4.912627 1.969408 2.773334 2.561742 3.947818 3.867892 3.198669 3.308206 2.620510 3.715423 4.306096 3.742943 4.374104 5.579280 5.656735 6.641727 5.453857 6.659932 2.269508 4.527687 4.744637 4.589023 4.472234 4.079004 3.451652 4.075118 2.937633 2.291528 2.598652 3.695950 3.482833 4.487136 4.398592 0.000000 9.598093 2.526067 2.131423 3.235957 2.153488 3.249570 4.665732 4.044722 5.632325 5.296771 2.870224 3.828654 5.372482 5.037943 5.193798 1.077231 5.703777 6.270391 7.072308 7.541963 3.155093 7.875616 4.529624 6.594324 5.941043 5.377640 6.177567 3.861241 2.922673 3.882028 3.080421 5.081320 5.586927 6.391923 4.643998 6.105366 5.085603 3.210679 0.000000 4.870400 4.236844 5.341780 5.864785 5.759139 4.368776 5.308483 3.276612 5.495101 4.394458 5.450971 2.730845 5.111128 6.739724 2.152383 5.289289 1.085710 3.385237 2.140699 3.867813 6.051065 3.379193 2.702244 5.870414 6.408476 4.955305 4.266511 5.969300 6.258368 3.732216 2.549454 5.325450 4.275521 6.013551 6.899103 7.411728 7.250363 3.697618 5.225019 0.000000 4.872334 5.812844 4.896442 4.425837 5.646683 4.902196 5.702403 3.571598 4.898667 3.376625 5.123713 2.736634 6.437075 6.963225 2.150149 5.597448 3.384420 1.084792 3.868984 2.142498 4.924450 3.379990 4.105701 5.440522 5.218943 2.912441 3.184196 4.853742 6.213021 2.417673 3.647830 7.156548 5.926628 7.120717 7.594325 7.632746 6.893397 5.924477 6.280355 4.286568 0.000000 2.863548 6.647833 7.581786 7.863530 7.889028 6.598590 7.299374 5.270552 7.136380 5.922751 7.688424 4.689029 6.953339 8.812479 3.417926 7.609349 2.158863 3.866805 1.082618 3.399030 8.011084 2.149004 4.653377 7.258087 8.055001 6.421662 5.368952 8.024148 8.576345 5.507639 4.789438 7.314030 5.944716 7.652679 9.107696 9.339396 9.331218 6.052060 7.644321 2.475202 4.951523 0.000000 2.864301 7.748963 7.275509 6.857987 7.808054 6.963881 7.591206 5.459174 6.688059 5.212288 7.460567 4.692658 7.979449 8.985198 3.416254 7.827529 3.864758 2.159017 3.399234 1.082603 7.198513 2.148020 5.586903 6.915005 7.145068 5.016105 4.555997 7.233131 8.544050 4.717027 5.454550 8.738757 7.224451 8.550722 9.645845 9.516317 9.057180 7.620306 8.402070 4.950357 2.476598 4.288216 0.000000 9.275288 5.795641 3.134361 2.101558 2.152795 5.475921 6.842995 5.453034 6.899722 6.021401 4.476205 4.477875 8.029276 7.345099 5.416090 3.139205 6.496496 5.628148 7.562448 6.824732 1.079287 7.693844 6.372674 7.945047 6.810037 5.356863 6.748348 4.549742 5.054648 3.590503 4.343740 8.236427 8.072128 8.941750 7.473675 8.377294 6.880869 6.473943 4.168939 6.689101 5.094897 8.443693 7.246625 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883054 0.1453666 0.1193879 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= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.44D-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= 640 639 639 639 640 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04342118910 -1361.04342119 1 1.356008776642e+03 -7.129045840426e+03 2.441290627077e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13610 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.30% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 2.25D+02 7.33D+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= 6.09D+01 1.26D+00. 132 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 5.91D-01 6.52D-02. 132 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 2.13D-03 3.95D-03. 132 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 4.49D-06 1.88D-04. 115 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 7.19D-09 9.47D-06. 30 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 1.04D-11 2.60D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 1.19D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 808 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.909 -2.774 213.569 4.542 -6.075 200.376 359.393 3.979 303.764 10.601 -14.545 353.659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67817.600S Mon Jul 26 20:52:11 2021 7.69580410e-01 -1.72228267e+00 -4.41551318e-02 2.71909279e+02 -2.77388569e+00 2.13568506e+02 4.54182254e+00 -6.07501015e+00 2.00375670e+02 0.0014 0.0015 0.0016 1.6197 2.8452 6.4824 26.6608 33.5630 40.5180 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 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/gas/CONF27/ #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 CONF27 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 1970.7581659561 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 -0.0551504371 0.000000 8.713918 0.000000 9.006895 2.887096 0.000000 8.899537 4.160090 1.360256 0.000000 9.362209 4.245040 2.194165 2.262639 0.000000 8.273344 1.430946 2.535013 3.573164 4.413086 0.000000 8.851463 2.524503 3.890198 4.815615 5.919614 1.583326 0.000000 6.748208 2.483562 3.144846 3.775257 4.726723 1.551082 2.436113 0.000000 8.207606 3.743423 4.357401 4.896196 6.435663 2.447921 1.555016 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1.752111 0.000000 9.169701 3.308602 2.043296 2.453264 4.199402 2.180156 2.743859 2.880066 2.800345 2.852031 1.088013 3.494664 4.241728 3.008980 4.828076 3.346316 5.912599 5.311579 7.154002 6.661456 3.717939 7.461555 3.870175 3.879899 2.518561 2.533417 3.927505 0.000000 10.165241 2.526703 2.068480 3.138369 3.997861 2.144207 2.785349 3.521221 3.673443 4.030057 1.089795 4.201099 4.037876 2.561102 5.673177 2.840938 6.500096 6.476243 7.849066 7.829736 4.053309 8.421173 4.251433 4.662728 3.606589 4.062582 5.104017 1.767181 0.000000 6.525688 3.734934 2.568061 2.444858 3.477678 3.016291 4.269465 2.171360 4.068444 2.800412 3.019932 1.089815 5.185536 5.376347 2.137063 3.208102 3.391506 2.641667 4.556282 4.024447 3.003321 4.792428 3.032372 4.949799 4.407926 2.473672 3.338656 3.104284 4.078417 0.000000 6.532258 2.845325 2.860361 3.379185 3.348090 2.820443 4.261855 2.160492 4.578211 3.512948 3.320610 1.093762 4.767064 5.440830 2.142436 2.856120 2.714525 3.342704 4.074712 4.522100 3.575995 4.798938 2.509945 5.374018 5.194772 3.695165 3.987432 3.904504 4.180610 1.757014 0.000000 9.372599 2.630066 5.202702 6.380454 6.848010 2.854246 2.190430 3.637391 3.504498 4.225416 4.102537 4.956492 1.093528 2.721095 5.807704 5.574901 5.878910 6.882593 6.975439 7.847737 7.202700 7.874771 3.216337 3.648274 4.289401 5.136152 4.725935 4.680699 4.053797 5.651598 4.956204 0.000000 7.777322 3.110122 5.317719 6.265034 6.981365 2.816802 2.213263 2.766602 2.787891 3.130812 4.301791 4.125498 1.092562 3.463440 4.609225 5.851353 4.627158 5.554935 5.565988 6.364905 7.135209 6.356063 2.055722 2.711953 3.830197 4.194964 3.295814 4.663060 4.676358 4.929807 4.403556 1.775993 0.000000 9.307550 3.933044 5.984290 6.954000 7.892904 3.512108 2.166768 3.960864 2.801062 3.887441 4.687608 5.470077 1.092923 2.686406 6.127380 6.668278 6.317630 6.933875 7.245496 7.793308 7.976838 7.920881 3.591410 2.452067 3.547643 4.834892 4.184195 4.886419 4.763341 6.076882 5.800967 1.762026 1.755825 0.000000 10.897348 3.001412 4.376603 5.499848 6.252209 2.860130 2.181901 4.281730 3.518334 4.581575 3.089915 5.518709 2.764451 1.094124 6.768770 4.968466 7.293410 7.671417 8.548170 8.876205 6.450364 9.254543 4.523993 4.046879 3.650919 5.069562 5.463317 3.513031 2.470306 5.769044 5.561990 2.554201 3.784414 3.099321 0.000000 10.829186 4.186405 5.393140 6.291593 7.479294 3.556577 2.166301 4.586677 2.871314 4.324871 3.946928 6.028057 2.648757 1.093725 7.068906 6.255088 7.638734 7.761422 8.748070 8.856392 7.428464 9.292063 4.775621 3.013735 2.863811 4.859675 5.028435 3.933667 3.634889 6.265931 6.358560 2.968328 3.670420 2.390456 1.766291 0.000000 10.707691 3.766602 4.040734 4.813758 6.156435 2.946042 2.202028 4.139887 2.789012 3.936072 2.648648 5.334280 3.458878 1.091908 6.578925 5.030918 7.392186 7.200026 8.607353 8.441539 5.976070 9.063781 4.705015 3.468065 2.405568 4.119738 4.887118 2.483409 2.253576 5.302909 5.651625 3.766878 4.353031 3.671603 1.773868 1.756222 0.000000 8.284585 0.962453 3.721291 4.924862 4.912627 1.969408 2.773334 2.561742 3.947818 3.867892 3.198669 3.308206 2.620510 3.715423 4.306096 3.742943 4.374104 5.579280 5.656735 6.641727 5.453857 6.659932 2.269508 4.527687 4.744637 4.589023 4.472234 4.079004 3.451652 4.075118 2.937633 2.291528 2.598652 3.695950 3.482833 4.487136 4.398592 0.000000 9.598093 2.526067 2.131423 3.235957 2.153488 3.249570 4.665732 4.044722 5.632325 5.296771 2.870224 3.828654 5.372482 5.037943 5.193798 1.077231 5.703777 6.270391 7.072308 7.541963 3.155093 7.875616 4.529624 6.594324 5.941043 5.377640 6.177567 3.861241 2.922673 3.882028 3.080421 5.081320 5.586927 6.391923 4.643998 6.105366 5.085603 3.210679 0.000000 4.870400 4.236844 5.341780 5.864785 5.759139 4.368776 5.308483 3.276612 5.495101 4.394458 5.450971 2.730845 5.111128 6.739724 2.152383 5.289289 1.085710 3.385237 2.140699 3.867813 6.051065 3.379193 2.702244 5.870414 6.408476 4.955305 4.266511 5.969300 6.258368 3.732216 2.549454 5.325450 4.275521 6.013551 6.899103 7.411728 7.250363 3.697618 5.225019 0.000000 4.872334 5.812844 4.896442 4.425837 5.646683 4.902196 5.702403 3.571598 4.898667 3.376625 5.123713 2.736634 6.437075 6.963225 2.150149 5.597448 3.384420 1.084792 3.868984 2.142498 4.924450 3.379990 4.105701 5.440522 5.218943 2.912441 3.184196 4.853742 6.213021 2.417673 3.647830 7.156548 5.926628 7.120717 7.594325 7.632746 6.893397 5.924477 6.280355 4.286568 0.000000 2.863548 6.647833 7.581786 7.863530 7.889028 6.598590 7.299374 5.270552 7.136380 5.922751 7.688424 4.689029 6.953339 8.812479 3.417926 7.609349 2.158863 3.866805 1.082618 3.399030 8.011084 2.149004 4.653377 7.258087 8.055001 6.421662 5.368952 8.024148 8.576345 5.507639 4.789438 7.314030 5.944716 7.652679 9.107696 9.339396 9.331218 6.052060 7.644321 2.475202 4.951523 0.000000 2.864301 7.748963 7.275509 6.857987 7.808054 6.963881 7.591206 5.459174 6.688059 5.212288 7.460567 4.692658 7.979449 8.985198 3.416254 7.827529 3.864758 2.159017 3.399234 1.082603 7.198513 2.148020 5.586903 6.915005 7.145068 5.016105 4.555997 7.233131 8.544050 4.717027 5.454550 8.738757 7.224451 8.550722 9.645845 9.516317 9.057180 7.620306 8.402070 4.950357 2.476598 4.288216 0.000000 9.275288 5.795641 3.134361 2.101558 2.152795 5.475921 6.842995 5.453034 6.899722 6.021401 4.476205 4.477875 8.029276 7.345099 5.416090 3.139205 6.496496 5.628148 7.562448 6.824732 1.079287 7.693844 6.372674 7.945047 6.810037 5.356863 6.748348 4.549742 5.054648 3.590503 4.343740 8.236427 8.072128 8.941750 7.473675 8.377294 6.880869 6.473943 4.168939 6.689101 5.094897 8.443693 7.246625 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883054 0.1453666 0.1193879 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= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.44D-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= 639 639 639 639 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04342118893 -1361.04342118895 -0.000000000022 -1361.04342118898 -0.000000000032 -1361.04342119 3 1.356008775702e+03 -7.129045840301e+03 2.441290627892e+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. PT1037.900S Mon Jul 26 20:53:17 2021 GINC-CIBELES17 PAULAPLA 26-Jul-2021 0 Wavefunction metconazole_trans CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0434212 RMSD=6.757e-10 Dipole=-1.6521849,0.9044296,0.1129395 Quadrupole=3.2241529,-11.9643813,8.7402284,-3.1033069,-3.0362773,-0.4798768 PG=C01 [X(C17H22Cl1N3O1)] 0 4.6281905817 3.829750754 1.0124283534 0 -2.3333989618 -1.3998495579 1.3587330171 0 -1.1542611882 -2.8161213229 -0.8636833422 0 -0.3058684392 -2.9736099064 -1.9152166822 0 0.2652046661 -4.3612312485 -0.2217242464 0 -2.2170016542 -0.726731529 0.1013666189 0 -3.3957866191 0.2904058167 -0.1864163594 0 -0.9710255881 0.1941341618 0.0278552796 0 -2.7947279072 1.1973170839 -1.2974142894 0 -1.2482138986 1.0923589007 -1.1894607565 0 -2.2562973977 -1.8653005308 -0.9342461953 0 0.4269307302 -0.4473272029 0.0598895279 0 -3.6994476317 1.1216022567 1.0781472352 0 -4.711531393 -0.3721688387 -0.6210163476 0 1.5003891104 0.5904855639 0.2974506457 0 -0.7976628079 -3.6571645392 0.1311505758 0 1.7565244093 1.0731584378 1.5853608361 0 2.2356391146 1.1261944689 -0.7637172545 0 2.7099839647 2.0613876554 1.815500889 0 3.1937420375 2.1167510451 -0.5560975831 0 0.5247906821 -3.9063020144 -1.4777230753 0 3.4199258887 2.578132674 0.7359337013 0 -1.0325162527 0.8197579647 0.9271536323 0 -3.1457859822 2.2256270476 -1.1853155126 0 -3.1312590035 0.8631373915 -2.2822755907 0 -0.8304057024 0.6273666759 -2.0874400406 0 -0.7630011022 2.0637687762 -1.0863912655 0 -2.2442273358 -1.4702140389 -1.9479190154 0 -3.1831984845 -2.4202379754 -0.7908898703 0 0.6258207929 -0.96516584 -0.8781843866 0 0.4597274243 -1.197145874 0.8555103801 0 -4.0858204873 0.4900005049 1.8828824996 0 -2.8301158263 1.6689921485 1.4500586305 0 -4.4678896356 1.8638586904 0.8478591673 0 -5.0534384503 -1.093180186 0.1275490683 0 -5.4905049133 0.3877961391 -0.7300440274 0 -4.6295252329 -0.8837963732 -1.582148217 0 -2.1807309559 -0.7696545424 2.0699728454 0 -1.3259053836 -3.6981257393 1.0690785221 0 1.2087253809 0.6639675909 2.428714858 0 2.061612735 0.7630007794 -1.7709801796 0 2.9059598197 2.4233406169 2.8168222214 0 3.7599298666 2.523607916 -1.3843055163 0 1.3389598477 -4.2705746825 -2.0854182953 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/gas/CONF27/ #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 CONF27 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 1970.7581659561 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 -0.0551504371 0.000000 8.713918 0.000000 9.006895 2.887096 0.000000 8.899537 4.160090 1.360256 0.000000 9.362209 4.245040 2.194165 2.262639 0.000000 8.273344 1.430946 2.535013 3.573164 4.413086 0.000000 8.851463 2.524503 3.890198 4.815615 5.919614 1.583326 0.000000 6.748208 2.483562 3.144846 3.775257 4.726723 1.551082 2.436113 0.000000 8.207606 3.743423 4.357401 4.896196 6.435663 2.447921 1.555016 2.467510 0.000000 6.846441 3.725858 3.923159 4.236371 5.741829 2.431846 2.502258 1.538018 1.553826 0.000000 9.144360 2.341013 1.457231 2.448433 3.618747 1.539603 2.550442 2.611290 3.130723 3.135142 0.000000 6.070528 3.195890 2.994051 3.289399 3.927354 2.658978 3.901036 1.538435 3.863446 2.595692 3.193535 0.000000 8.757165 2.881412 5.074874 6.103062 6.889818 2.562827 1.543444 3.067181 2.543136 3.339378 3.879948 4.530495 0.000000 10.370857 3.260529 4.322726 5.277529 6.390615 2.621112 1.535925 3.838374 2.568061 3.802964 2.890628 5.183925 2.478472 0.000000 4.559295 4.448110 4.472177 4.567411 5.129788 3.948734 4.929169 2.517472 4.621674 3.165059 4.654101 1.511887 5.284872 6.352814 0.000000 9.288188 2.993479 1.350633 2.212855 1.322845 3.256201 4.736497 3.856582 5.440134 4.950251 2.544300 3.436243 5.670429 5.164815 4.832311 0.000000 4.021631 4.784830 5.440311 5.734443 5.917954 4.607684 5.504381 3.261600 5.388850 4.090043 5.575455 2.531158 5.479712 6.985186 1.399032 5.569071 0.000000 4.023458 5.635761 5.200315 4.959194 5.855613 4.899767 5.722305 3.431912 5.059099 3.509934 5.399594 2.534901 6.214317 7.108350 1.397732 5.734303 2.398027 0.000000 2.729753 6.133882 6.774992 6.954482 7.167794 5.914985 6.665169 4.498016 6.382688 5.063215 6.902459 3.819444 6.519793 8.181547 2.435395 6.916824 1.392353 2.784233 0.000000 2.729887 6.825126 6.582778 6.325050 7.117049 6.147666 6.847926 4.624148 6.103825 4.602336 6.760374 3.822196 7.153820 8.288081 2.434230 7.052781 2.782180 1.393653 2.421067 0.000000 9.104134 4.743104 2.093980 1.323371 1.360837 4.485601 5.886489 4.617121 6.090866 5.311615 3.492206 3.786600 7.046736 6.375195 4.931950 2.097481 5.974502 5.363099 7.157773 6.652057 0.000000 1.761505 7.022319 7.251203 7.192495 7.682717 6.565040 7.248335 5.046313 6.683044 5.263668 7.399534 4.309114 7.274893 8.755923 2.797790 7.552003 2.398620 2.399919 1.391585 1.390459 7.438412 0.000000 6.411781 2.608681 4.054817 4.795490 5.463209 2.115788 2.665577 1.097235 2.862978 2.144969 3.488838 2.118404 2.688202 4.165654 2.620057 4.553198 2.876838 3.692396 4.041919 4.662991 5.526688 4.790896 0.000000 8.236383 4.502914 5.430363 5.969083 7.479978 3.351807 2.192118 3.213772 1.092350 2.210225 4.194033 4.632443 2.578503 3.085212 5.143853 6.469467 5.747824 5.508742 6.581939 6.371608 7.152565 6.850112 3.302257 0.000000 8.936718 4.360577 4.411107 4.778932 6.563221 3.007541 2.188749 3.232782 1.093106 2.189211 3.166562 4.456879 3.417906 2.604424 5.308624 5.630580 6.236437 5.583799 7.235171 6.675094 6.063131 7.414096 3.834976 1.749260 0.000000 7.047036 4.271382 3.668797 3.643053 5.437588 2.923543 3.210703 2.163779 2.192612 1.094143 3.094578 2.710514 4.300769 4.267623 3.334917 4.824979 4.514466 3.376641 5.461110 4.555990 4.771002 5.462806 3.027480 2.954531 2.321093 0.000000 6.048858 4.521220 4.900613 5.125535 6.563953 3.363299 3.299444 2.186402 2.218825 1.090730 4.206028 3.005911 3.767708 4.662752 3.034554 5.849161 3.803627 3.158323 4.525772 3.992472 6.119910 4.591548 2.382134 2.390324 2.912096 1.752111 0.000000 9.169701 3.308602 2.043296 2.453264 4.199402 2.180156 2.743859 2.880066 2.800345 2.852031 1.088013 3.494664 4.241728 3.008980 4.828076 3.346316 5.912599 5.311579 7.154002 6.661456 3.717939 7.461555 3.870175 3.879899 2.518561 2.533417 3.927505 0.000000 10.165241 2.526703 2.068480 3.138369 3.997861 2.144207 2.785349 3.521221 3.673443 4.030057 1.089795 4.201099 4.037876 2.561102 5.673177 2.840938 6.500096 6.476243 7.849066 7.829736 4.053309 8.421173 4.251433 4.662728 3.606589 4.062582 5.104017 1.767181 0.000000 6.525688 3.734934 2.568061 2.444858 3.477678 3.016291 4.269465 2.171360 4.068444 2.800412 3.019932 1.089815 5.185536 5.376347 2.137063 3.208102 3.391506 2.641667 4.556282 4.024447 3.003321 4.792428 3.032372 4.949799 4.407926 2.473672 3.338656 3.104284 4.078417 0.000000 6.532258 2.845325 2.860361 3.379185 3.348090 2.820443 4.261855 2.160492 4.578211 3.512948 3.320610 1.093762 4.767064 5.440830 2.142436 2.856120 2.714525 3.342704 4.074712 4.522100 3.575995 4.798938 2.509945 5.374018 5.194772 3.695165 3.987432 3.904504 4.180610 1.757014 0.000000 9.372599 2.630066 5.202702 6.380454 6.848010 2.854246 2.190430 3.637391 3.504498 4.225416 4.102537 4.956492 1.093528 2.721095 5.807704 5.574901 5.878910 6.882593 6.975439 7.847737 7.202700 7.874771 3.216337 3.648274 4.289401 5.136152 4.725935 4.680699 4.053797 5.651598 4.956204 0.000000 7.777322 3.110122 5.317719 6.265034 6.981365 2.816802 2.213263 2.766602 2.787891 3.130812 4.301791 4.125498 1.092562 3.463440 4.609225 5.851353 4.627158 5.554935 5.565988 6.364905 7.135209 6.356063 2.055722 2.711953 3.830197 4.194964 3.295814 4.663060 4.676358 4.929807 4.403556 1.775993 0.000000 9.307550 3.933044 5.984290 6.954000 7.892904 3.512108 2.166768 3.960864 2.801062 3.887441 4.687608 5.470077 1.092923 2.686406 6.127380 6.668278 6.317630 6.933875 7.245496 7.793308 7.976838 7.920881 3.591410 2.452067 3.547643 4.834892 4.184195 4.886419 4.763341 6.076882 5.800967 1.762026 1.755825 0.000000 10.897348 3.001412 4.376603 5.499848 6.252209 2.860130 2.181901 4.281730 3.518334 4.581575 3.089915 5.518709 2.764451 1.094124 6.768770 4.968466 7.293410 7.671417 8.548170 8.876205 6.450364 9.254543 4.523993 4.046879 3.650919 5.069562 5.463317 3.513031 2.470306 5.769044 5.561990 2.554201 3.784414 3.099321 0.000000 10.829186 4.186405 5.393140 6.291593 7.479294 3.556577 2.166301 4.586677 2.871314 4.324871 3.946928 6.028057 2.648757 1.093725 7.068906 6.255088 7.638734 7.761422 8.748070 8.856392 7.428464 9.292063 4.775621 3.013735 2.863811 4.859675 5.028435 3.933667 3.634889 6.265931 6.358560 2.968328 3.670420 2.390456 1.766291 0.000000 10.707691 3.766602 4.040734 4.813758 6.156435 2.946042 2.202028 4.139887 2.789012 3.936072 2.648648 5.334280 3.458878 1.091908 6.578925 5.030918 7.392186 7.200026 8.607353 8.441539 5.976070 9.063781 4.705015 3.468065 2.405568 4.119738 4.887118 2.483409 2.253576 5.302909 5.651625 3.766878 4.353031 3.671603 1.773868 1.756222 0.000000 8.284585 0.962453 3.721291 4.924862 4.912627 1.969408 2.773334 2.561742 3.947818 3.867892 3.198669 3.308206 2.620510 3.715423 4.306096 3.742943 4.374104 5.579280 5.656735 6.641727 5.453857 6.659932 2.269508 4.527687 4.744637 4.589023 4.472234 4.079004 3.451652 4.075118 2.937633 2.291528 2.598652 3.695950 3.482833 4.487136 4.398592 0.000000 9.598093 2.526067 2.131423 3.235957 2.153488 3.249570 4.665732 4.044722 5.632325 5.296771 2.870224 3.828654 5.372482 5.037943 5.193798 1.077231 5.703777 6.270391 7.072308 7.541963 3.155093 7.875616 4.529624 6.594324 5.941043 5.377640 6.177567 3.861241 2.922673 3.882028 3.080421 5.081320 5.586927 6.391923 4.643998 6.105366 5.085603 3.210679 0.000000 4.870400 4.236844 5.341780 5.864785 5.759139 4.368776 5.308483 3.276612 5.495101 4.394458 5.450971 2.730845 5.111128 6.739724 2.152383 5.289289 1.085710 3.385237 2.140699 3.867813 6.051065 3.379193 2.702244 5.870414 6.408476 4.955305 4.266511 5.969300 6.258368 3.732216 2.549454 5.325450 4.275521 6.013551 6.899103 7.411728 7.250363 3.697618 5.225019 0.000000 4.872334 5.812844 4.896442 4.425837 5.646683 4.902196 5.702403 3.571598 4.898667 3.376625 5.123713 2.736634 6.437075 6.963225 2.150149 5.597448 3.384420 1.084792 3.868984 2.142498 4.924450 3.379990 4.105701 5.440522 5.218943 2.912441 3.184196 4.853742 6.213021 2.417673 3.647830 7.156548 5.926628 7.120717 7.594325 7.632746 6.893397 5.924477 6.280355 4.286568 0.000000 2.863548 6.647833 7.581786 7.863530 7.889028 6.598590 7.299374 5.270552 7.136380 5.922751 7.688424 4.689029 6.953339 8.812479 3.417926 7.609349 2.158863 3.866805 1.082618 3.399030 8.011084 2.149004 4.653377 7.258087 8.055001 6.421662 5.368952 8.024148 8.576345 5.507639 4.789438 7.314030 5.944716 7.652679 9.107696 9.339396 9.331218 6.052060 7.644321 2.475202 4.951523 0.000000 2.864301 7.748963 7.275509 6.857987 7.808054 6.963881 7.591206 5.459174 6.688059 5.212288 7.460567 4.692658 7.979449 8.985198 3.416254 7.827529 3.864758 2.159017 3.399234 1.082603 7.198513 2.148020 5.586903 6.915005 7.145068 5.016105 4.555997 7.233131 8.544050 4.717027 5.454550 8.738757 7.224451 8.550722 9.645845 9.516317 9.057180 7.620306 8.402070 4.950357 2.476598 4.288216 0.000000 9.275288 5.795641 3.134361 2.101558 2.152795 5.475921 6.842995 5.453034 6.899722 6.021401 4.476205 4.477875 8.029276 7.345099 5.416090 3.139205 6.496496 5.628148 7.562448 6.824732 1.079287 7.693844 6.372674 7.945047 6.810037 5.356863 6.748348 4.549742 5.054648 3.590503 4.343740 8.236427 8.072128 8.941750 7.473675 8.377294 6.880869 6.473943 4.168939 6.689101 5.094897 8.443693 7.246625 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883054 0.1453666 0.1193879 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= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 8.44D-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= 639 639 639 639 639 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04342118893 -1361.04342118887 0.000000000057 -1361.04342118892 -0.000000000048 -1361.04342119 3 1.356008775702e+03 -7.129045840301e+03 2.441290627892e+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 5.0480 245.61 0.0073 0.000 83 86 -0.10963 83 87 0.32420 85 86 0.58702 85 87 0.16679 -1360.85791195 2 Singlet-A 5.5914 221.74 0.1801 0.000 83 86 -0.26555 85 86 -0.20116 85 87 0.61200 3 Singlet-A 5.6487 219.49 0.0027 0.000 85 88 0.63122 85 89 -0.17562 85 91 -0.22866 4 Singlet-A 5.9293 209.11 0.0030 0.000 85 88 0.24038 85 89 0.61777 85 91 0.12622 85 92 0.10669 5 Singlet-A 5.9970 206.74 0.0021 0.000 85 88 0.15603 85 89 -0.26592 85 90 -0.20624 85 91 0.48710 85 92 0.16165 85 93 0.24705 6 Singlet-A 6.0242 205.81 0.0009 0.000 83 86 -0.13316 84 86 0.68783 7 Singlet-A 6.0320 205.54 0.0064 0.000 82 87 0.13390 82 89 0.63482 82 90 -0.12355 82 91 -0.16759 8 Singlet-A 6.1363 202.05 0.0014 0.000 83 87 -0.12277 84 87 0.69131 9 Singlet-A 6.1740 200.82 0.0033 0.000 85 90 0.51987 85 92 0.32434 85 93 0.32309 10 Singlet-A 6.2811 197.39 0.0210 0.000 83 86 -0.13658 83 88 0.57370 83 89 -0.15316 83 91 -0.21565 84 88 0.23894 PT27318.900S Mon Jul 26 21:21:47 2021 GINC-CIBELES17 PAULAPLA 26-Jul-2021 0 Electronic spectrum metconazole_trans CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0434212 RMSD=6.671e-10 PG=C01 [X(C17H22Cl1N3O1)] 0 4.6281905817 3.829750754 1.0124283534 0 -2.3333989618 -1.3998495579 1.3587330171 0 -1.1542611882 -2.8161213229 -0.8636833422 0 -0.3058684392 -2.9736099064 -1.9152166822 0 0.2652046661 -4.3612312485 -0.2217242464 0 -2.2170016542 -0.726731529 0.1013666189 0 -3.3957866191 0.2904058167 -0.1864163594 0 -0.9710255881 0.1941341618 0.0278552796 0 -2.7947279072 1.1973170839 -1.2974142894 0 -1.2482138986 1.0923589007 -1.1894607565 0 -2.2562973977 -1.8653005308 -0.9342461953 0 0.4269307302 -0.4473272029 0.0598895279 0 -3.6994476317 1.1216022567 1.0781472352 0 -4.711531393 -0.3721688387 -0.6210163476 0 1.5003891104 0.5904855639 0.2974506457 0 -0.7976628079 -3.6571645392 0.1311505758 0 1.7565244093 1.0731584378 1.5853608361 0 2.2356391146 1.1261944689 -0.7637172545 0 2.7099839647 2.0613876554 1.815500889 0 3.1937420375 2.1167510451 -0.5560975831 0 0.5247906821 -3.9063020144 -1.4777230753 0 3.4199258887 2.578132674 0.7359337013 0 -1.0325162527 0.8197579647 0.9271536323 0 -3.1457859822 2.2256270476 -1.1853155126 0 -3.1312590035 0.8631373915 -2.2822755907 0 -0.8304057024 0.6273666759 -2.0874400406 0 -0.7630011022 2.0637687762 -1.0863912655 0 -2.2442273358 -1.4702140389 -1.9479190154 0 -3.1831984845 -2.4202379754 -0.7908898703 0 0.6258207929 -0.96516584 -0.8781843866 0 0.4597274243 -1.197145874 0.8555103801 0 -4.0858204873 0.4900005049 1.8828824996 0 -2.8301158263 1.6689921485 1.4500586305 0 -4.4678896356 1.8638586904 0.8478591673 0 -5.0534384503 -1.093180186 0.1275490683 0 -5.4905049133 0.3877961391 -0.7300440274 0 -4.6295252329 -0.8837963732 -1.582148217 0 -2.1807309559 -0.7696545424 2.0699728454 0 -1.3259053836 -3.6981257393 1.0690785221 0 1.2087253809 0.6639675909 2.428714858 0 2.061612735 0.7630007794 -1.7709801796 0 2.9059598197 2.4233406169 2.8168222214 0 3.7599298666 2.523607916 -1.3843055163 0 1.3389598477 -4.2705746825 -2.0854182953 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44ClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/gas/CONF27/ #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 CONF27 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 1970.7581659561 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 -0.0551504371 0.000000 8.713918 0.000000 9.006895 2.887096 0.000000 8.899537 4.160090 1.360256 0.000000 9.362209 4.245040 2.194165 2.262639 0.000000 8.273344 1.430946 2.535013 3.573164 4.413086 0.000000 8.851463 2.524503 3.890198 4.815615 5.919614 1.583326 0.000000 6.748208 2.483562 3.144846 3.775257 4.726723 1.551082 2.436113 0.000000 8.207606 3.743423 4.357401 4.896196 6.435663 2.447921 1.555016 2.467510 0.000000 6.846441 3.725858 3.923159 4.236371 5.741829 2.431846 2.502258 1.538018 1.553826 0.000000 9.144360 2.341013 1.457231 2.448433 3.618747 1.539603 2.550442 2.611290 3.130723 3.135142 0.000000 6.070528 3.195890 2.994051 3.289399 3.927354 2.658978 3.901036 1.538435 3.863446 2.595692 3.193535 0.000000 8.757165 2.881412 5.074874 6.103062 6.889818 2.562827 1.543444 3.067181 2.543136 3.339378 3.879948 4.530495 0.000000 10.370857 3.260529 4.322726 5.277529 6.390615 2.621112 1.535925 3.838374 2.568061 3.802964 2.890628 5.183925 2.478472 0.000000 4.559295 4.448110 4.472177 4.567411 5.129788 3.948734 4.929169 2.517472 4.621674 3.165059 4.654101 1.511887 5.284872 6.352814 0.000000 9.288188 2.993479 1.350633 2.212855 1.322845 3.256201 4.736497 3.856582 5.440134 4.950251 2.544300 3.436243 5.670429 5.164815 4.832311 0.000000 4.021631 4.784830 5.440311 5.734443 5.917954 4.607684 5.504381 3.261600 5.388850 4.090043 5.575455 2.531158 5.479712 6.985186 1.399032 5.569071 0.000000 4.023458 5.635761 5.200315 4.959194 5.855613 4.899767 5.722305 3.431912 5.059099 3.509934 5.399594 2.534901 6.214317 7.108350 1.397732 5.734303 2.398027 0.000000 2.729753 6.133882 6.774992 6.954482 7.167794 5.914985 6.665169 4.498016 6.382688 5.063215 6.902459 3.819444 6.519793 8.181547 2.435395 6.916824 1.392353 2.784233 0.000000 2.729887 6.825126 6.582778 6.325050 7.117049 6.147666 6.847926 4.624148 6.103825 4.602336 6.760374 3.822196 7.153820 8.288081 2.434230 7.052781 2.782180 1.393653 2.421067 0.000000 9.104134 4.743104 2.093980 1.323371 1.360837 4.485601 5.886489 4.617121 6.090866 5.311615 3.492206 3.786600 7.046736 6.375195 4.931950 2.097481 5.974502 5.363099 7.157773 6.652057 0.000000 1.761505 7.022319 7.251203 7.192495 7.682717 6.565040 7.248335 5.046313 6.683044 5.263668 7.399534 4.309114 7.274893 8.755923 2.797790 7.552003 2.398620 2.399919 1.391585 1.390459 7.438412 0.000000 6.411781 2.608681 4.054817 4.795490 5.463209 2.115788 2.665577 1.097235 2.862978 2.144969 3.488838 2.118404 2.688202 4.165654 2.620057 4.553198 2.876838 3.692396 4.041919 4.662991 5.526688 4.790896 0.000000 8.236383 4.502914 5.430363 5.969083 7.479978 3.351807 2.192118 3.213772 1.092350 2.210225 4.194033 4.632443 2.578503 3.085212 5.143853 6.469467 5.747824 5.508742 6.581939 6.371608 7.152565 6.850112 3.302257 0.000000 8.936718 4.360577 4.411107 4.778932 6.563221 3.007541 2.188749 3.232782 1.093106 2.189211 3.166562 4.456879 3.417906 2.604424 5.308624 5.630580 6.236437 5.583799 7.235171 6.675094 6.063131 7.414096 3.834976 1.749260 0.000000 7.047036 4.271382 3.668797 3.643053 5.437588 2.923543 3.210703 2.163779 2.192612 1.094143 3.094578 2.710514 4.300769 4.267623 3.334917 4.824979 4.514466 3.376641 5.461110 4.555990 4.771002 5.462806 3.027480 2.954531 2.321093 0.000000 6.048858 4.521220 4.900613 5.125535 6.563953 3.363299 3.299444 2.186402 2.218825 1.090730 4.206028 3.005911 3.767708 4.662752 3.034554 5.849161 3.803627 3.158323 4.525772 3.992472 6.119910 4.591548 2.382134 2.390324 2.912096 1.752111 0.000000 9.169701 3.308602 2.043296 2.453264 4.199402 2.180156 2.743859 2.880066 2.800345 2.852031 1.088013 3.494664 4.241728 3.008980 4.828076 3.346316 5.912599 5.311579 7.154002 6.661456 3.717939 7.461555 3.870175 3.879899 2.518561 2.533417 3.927505 0.000000 10.165241 2.526703 2.068480 3.138369 3.997861 2.144207 2.785349 3.521221 3.673443 4.030057 1.089795 4.201099 4.037876 2.561102 5.673177 2.840938 6.500096 6.476243 7.849066 7.829736 4.053309 8.421173 4.251433 4.662728 3.606589 4.062582 5.104017 1.767181 0.000000 6.525688 3.734934 2.568061 2.444858 3.477678 3.016291 4.269465 2.171360 4.068444 2.800412 3.019932 1.089815 5.185536 5.376347 2.137063 3.208102 3.391506 2.641667 4.556282 4.024447 3.003321 4.792428 3.032372 4.949799 4.407926 2.473672 3.338656 3.104284 4.078417 0.000000 6.532258 2.845325 2.860361 3.379185 3.348090 2.820443 4.261855 2.160492 4.578211 3.512948 3.320610 1.093762 4.767064 5.440830 2.142436 2.856120 2.714525 3.342704 4.074712 4.522100 3.575995 4.798938 2.509945 5.374018 5.194772 3.695165 3.987432 3.904504 4.180610 1.757014 0.000000 9.372599 2.630066 5.202702 6.380454 6.848010 2.854246 2.190430 3.637391 3.504498 4.225416 4.102537 4.956492 1.093528 2.721095 5.807704 5.574901 5.878910 6.882593 6.975439 7.847737 7.202700 7.874771 3.216337 3.648274 4.289401 5.136152 4.725935 4.680699 4.053797 5.651598 4.956204 0.000000 7.777322 3.110122 5.317719 6.265034 6.981365 2.816802 2.213263 2.766602 2.787891 3.130812 4.301791 4.125498 1.092562 3.463440 4.609225 5.851353 4.627158 5.554935 5.565988 6.364905 7.135209 6.356063 2.055722 2.711953 3.830197 4.194964 3.295814 4.663060 4.676358 4.929807 4.403556 1.775993 0.000000 9.307550 3.933044 5.984290 6.954000 7.892904 3.512108 2.166768 3.960864 2.801062 3.887441 4.687608 5.470077 1.092923 2.686406 6.127380 6.668278 6.317630 6.933875 7.245496 7.793308 7.976838 7.920881 3.591410 2.452067 3.547643 4.834892 4.184195 4.886419 4.763341 6.076882 5.800967 1.762026 1.755825 0.000000 10.897348 3.001412 4.376603 5.499848 6.252209 2.860130 2.181901 4.281730 3.518334 4.581575 3.089915 5.518709 2.764451 1.094124 6.768770 4.968466 7.293410 7.671417 8.548170 8.876205 6.450364 9.254543 4.523993 4.046879 3.650919 5.069562 5.463317 3.513031 2.470306 5.769044 5.561990 2.554201 3.784414 3.099321 0.000000 10.829186 4.186405 5.393140 6.291593 7.479294 3.556577 2.166301 4.586677 2.871314 4.324871 3.946928 6.028057 2.648757 1.093725 7.068906 6.255088 7.638734 7.761422 8.748070 8.856392 7.428464 9.292063 4.775621 3.013735 2.863811 4.859675 5.028435 3.933667 3.634889 6.265931 6.358560 2.968328 3.670420 2.390456 1.766291 0.000000 10.707691 3.766602 4.040734 4.813758 6.156435 2.946042 2.202028 4.139887 2.789012 3.936072 2.648648 5.334280 3.458878 1.091908 6.578925 5.030918 7.392186 7.200026 8.607353 8.441539 5.976070 9.063781 4.705015 3.468065 2.405568 4.119738 4.887118 2.483409 2.253576 5.302909 5.651625 3.766878 4.353031 3.671603 1.773868 1.756222 0.000000 8.284585 0.962453 3.721291 4.924862 4.912627 1.969408 2.773334 2.561742 3.947818 3.867892 3.198669 3.308206 2.620510 3.715423 4.306096 3.742943 4.374104 5.579280 5.656735 6.641727 5.453857 6.659932 2.269508 4.527687 4.744637 4.589023 4.472234 4.079004 3.451652 4.075118 2.937633 2.291528 2.598652 3.695950 3.482833 4.487136 4.398592 0.000000 9.598093 2.526067 2.131423 3.235957 2.153488 3.249570 4.665732 4.044722 5.632325 5.296771 2.870224 3.828654 5.372482 5.037943 5.193798 1.077231 5.703777 6.270391 7.072308 7.541963 3.155093 7.875616 4.529624 6.594324 5.941043 5.377640 6.177567 3.861241 2.922673 3.882028 3.080421 5.081320 5.586927 6.391923 4.643998 6.105366 5.085603 3.210679 0.000000 4.870400 4.236844 5.341780 5.864785 5.759139 4.368776 5.308483 3.276612 5.495101 4.394458 5.450971 2.730845 5.111128 6.739724 2.152383 5.289289 1.085710 3.385237 2.140699 3.867813 6.051065 3.379193 2.702244 5.870414 6.408476 4.955305 4.266511 5.969300 6.258368 3.732216 2.549454 5.325450 4.275521 6.013551 6.899103 7.411728 7.250363 3.697618 5.225019 0.000000 4.872334 5.812844 4.896442 4.425837 5.646683 4.902196 5.702403 3.571598 4.898667 3.376625 5.123713 2.736634 6.437075 6.963225 2.150149 5.597448 3.384420 1.084792 3.868984 2.142498 4.924450 3.379990 4.105701 5.440522 5.218943 2.912441 3.184196 4.853742 6.213021 2.417673 3.647830 7.156548 5.926628 7.120717 7.594325 7.632746 6.893397 5.924477 6.280355 4.286568 0.000000 2.863548 6.647833 7.581786 7.863530 7.889028 6.598590 7.299374 5.270552 7.136380 5.922751 7.688424 4.689029 6.953339 8.812479 3.417926 7.609349 2.158863 3.866805 1.082618 3.399030 8.011084 2.149004 4.653377 7.258087 8.055001 6.421662 5.368952 8.024148 8.576345 5.507639 4.789438 7.314030 5.944716 7.652679 9.107696 9.339396 9.331218 6.052060 7.644321 2.475202 4.951523 0.000000 2.864301 7.748963 7.275509 6.857987 7.808054 6.963881 7.591206 5.459174 6.688059 5.212288 7.460567 4.692658 7.979449 8.985198 3.416254 7.827529 3.864758 2.159017 3.399234 1.082603 7.198513 2.148020 5.586903 6.915005 7.145068 5.016105 4.555997 7.233131 8.544050 4.717027 5.454550 8.738757 7.224451 8.550722 9.645845 9.516317 9.057180 7.620306 8.402070 4.950357 2.476598 4.288216 0.000000 9.275288 5.795641 3.134361 2.101558 2.152795 5.475921 6.842995 5.453034 6.899722 6.021401 4.476205 4.477875 8.029276 7.345099 5.416090 3.139205 6.496496 5.628148 7.562448 6.824732 1.079287 7.693844 6.372674 7.945047 6.810037 5.356863 6.748348 4.549742 5.054648 3.590503 4.343740 8.236427 8.072128 8.941750 7.473675 8.377294 6.880869 6.473943 4.168939 6.689101 5.094897 8.443693 7.246625 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3883054 0.1453666 0.1193879 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= 1.23D-06 NBF= 1064 NBsUse= 1060 1.00D-06 EigRej= 9.67D-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= 1174 1174 1174 1174 1174 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.04929429078 -1361.10669067762 -0.057396386837 -1361.10658543590 0.000105241720 -1361.10697528171 -0.000389845811 -1361.10701521440 -0.000039932690 -1361.10702105303 -0.000005838634 -1361.10702172294 -0.000000669907 -1361.10702175454 -0.000000031602 -1361.10702176297 -0.000000008426 -1361.10702176354 -0.000000000577 -1361.10702176359 -0.000000000046 -1361.10702176369 -0.000000000104 -1361.10702176 12 1.355735026143e+03 -7.129138611453e+03 2.441593548027e+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. PT23592.100S Mon Jul 26 21:46:23 2021 GINC-CIBELES17 PAULAPLA 26-Jul-2021 0 Single Point metconazole_trans CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1070218 RMSD=5.174e-09 Dipole=-1.6340599,0.8624713,0.1149185 Quadrupole=3.1650031,-11.7086267,8.5436236,-3.1089839,-3.0066099,-0.5737579 PG=C01 [X(C17H22Cl1N3O1)] 0 4.6281905817 3.829750754 1.0124283534 0 -2.3333989618 -1.3998495579 1.3587330171 0 -1.1542611882 -2.8161213229 -0.8636833422 0 -0.3058684392 -2.9736099064 -1.9152166822 0 0.2652046661 -4.3612312485 -0.2217242464 0 -2.2170016542 -0.726731529 0.1013666189 0 -3.3957866191 0.2904058167 -0.1864163594 0 -0.9710255881 0.1941341618 0.0278552796 0 -2.7947279072 1.1973170839 -1.2974142894 0 -1.2482138986 1.0923589007 -1.1894607565 0 -2.2562973977 -1.8653005308 -0.9342461953 0 0.4269307302 -0.4473272029 0.0598895279 0 -3.6994476317 1.1216022567 1.0781472352 0 -4.711531393 -0.3721688387 -0.6210163476 0 1.5003891104 0.5904855639 0.2974506457 0 -0.7976628079 -3.6571645392 0.1311505758 0 1.7565244093 1.0731584378 1.5853608361 0 2.2356391146 1.1261944689 -0.7637172545 0 2.7099839647 2.0613876554 1.815500889 0 3.1937420375 2.1167510451 -0.5560975831 0 0.5247906821 -3.9063020144 -1.4777230753 0 3.4199258887 2.578132674 0.7359337013 0 -1.0325162527 0.8197579647 0.9271536323 0 -3.1457859822 2.2256270476 -1.1853155126 0 -3.1312590035 0.8631373915 -2.2822755907 0 -0.8304057024 0.6273666759 -2.0874400406 0 -0.7630011022 2.0637687762 -1.0863912655 0 -2.2442273358 -1.4702140389 -1.9479190154 0 -3.1831984845 -2.4202379754 -0.7908898703 0 0.6258207929 -0.96516584 -0.8781843866 0 0.4597274243 -1.197145874 0.8555103801 0 -4.0858204873 0.4900005049 1.8828824996 0 -2.8301158263 1.6689921485 1.4500586305 0 -4.4678896356 1.8638586904 0.8478591673 0 -5.0534384503 -1.093180186 0.1275490683 0 -5.4905049133 0.3877961391 -0.7300440274 0 -4.6295252329 -0.8837963732 -1.582148217 0 -2.1807309559 -0.7696545424 2.0699728454 0 -1.3259053836 -3.6981257393 1.0690785221 0 1.2087253809 0.6639675909 2.428714858 0 2.061612735 0.7630007794 -1.7709801796 0 2.9059598197 2.4233406169 2.8168222214 0 3.7599298666 2.523607916 -1.3843055163 0 1.3389598477 -4.2705746825 -2.0854182953