Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization ipconazole_RRR CONF4 gas EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615781/Gau-372.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615781/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF4/opt-b3l #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 ipconazole_RRR CONF4 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 45 46 47 35 16 14 14 14 12 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 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 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 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 0 1 1 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 -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 R47 R48 R49 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 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7266 1.4043 0.9696 1.3373 1.4526 1.3364 1.3131 1.3112 1.3432 1.5521 1.5534 1.5345 1.5522 1.5386 1.0984 1.5278 1.5385 1.0938 1.5315 1.0907 1.0916 1.0916 1.0894 1.5296 1.5254 1.0941 1.0899 1.0892 1.5056 1.0947 1.094 1.0901 1.093 1.0909 1.0914 1.0882 1.0935 1.3931 1.3909 1.0788 1.3838 1.083 1.3877 1.0842 1.3865 1.0808 1.3842 1.0815 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 107.3058 121.9916 109.1084 128.7545 103.1487 102.73 106.8869 109.5622 110.6693 103.3056 111.7258 114.2303 104.3694 117.6604 107.5228 111.2616 108.7989 106.9495 100.871 115.8073 110.1889 109.7156 111.1929 108.8782 106.5748 111.3427 110.7475 110.8673 111.1252 106.2548 104.166 112.5668 109.8529 112.8742 110.2519 107.1429 109.1052 115.4861 107.5028 108.7693 108.28 107.4767 113.5203 107.0759 108.2511 110.7546 109.6962 107.3114 117.4762 106.9332 110.5201 107.1949 109.0055 104.9069 112.8063 110.8456 110.8832 107.4617 107.2503 107.3465 110.041 112.1304 111.7956 106.972 106.7847 108.8633 121.2756 120.9217 117.74 110.5151 123.1293 126.345 121.4898 119.9445 118.5646 121.643 119.5225 118.8314 119.4714 120.4034 120.1226 119.2407 120.4814 120.2776 114.4952 121.7919 123.7127 119.8126 119.7775 120.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 177.117 -71.591 55.2477 176.4672 0.4946 32.5693 155.1165 -89.4746 -152.3123 -29.7652 85.6437 -0.3307 -179.2117 -175.95 5.1689 -0.5171 179.6488 0.0131 178.8498 0.3265 -179.8429 86.8586 -36.9841 -157.691 -28.6956 -152.5382 86.7548 -151.9398 84.2176 -36.4894 -69.5576 172.1195 48.0122 44.0717 -74.2512 161.6415 165.6428 47.3199 -76.7874 -63.7193 175.7897 57.5184 177.2988 56.8078 -61.4635 60.4904 -60.0007 -178.272 2.507 -118.5112 123.4949 130.3797 9.3614 -108.6325 -112.0456 126.9361 8.9422 -175.0309 -52.1881 67.7566 64.6641 -172.4932 -52.5484 -54.0262 68.8166 -171.2387 -42.5313 -165.1494 75.5483 80.1337 -42.4844 -161.7867 -159.3633 78.0186 -41.2837 -81.0484 158.5114 44.8658 165.6338 45.1937 -68.452 43.7368 -76.7033 169.651 25.1634 147.5796 -92.6416 146.485 -91.0988 28.68 -95.5827 26.8335 146.6123 -55.7569 64.8023 -176.0713 177.4689 -61.9718 57.1546 60.9624 -178.4783 -59.3519 -173.7005 67.367 -55.2158 -50.6799 -169.6123 67.8048 66.3404 -52.592 -175.1749 -52.9138 130.0305 67.3893 -109.6664 -179.5693 3.375 -178.0295 2.3583 -0.8833 179.5046 177.6772 -1.6724 0.5204 -178.8292 0.6171 -178.8025 -179.7656 0.8148 0.1028 -179.6963 179.4568 -0.3423 -179.7307 0.0368 -0.3094 179.458 179.3785 -0.3891 -0.822 179.4104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2214.6154300097 47 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= 658 RedAO= T EigKep= 1.08D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.83D-07 NBFU= 656 Berny optimization. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00373 0.00401 0.00445 0.00630 0.00891 0.00973 0.01081 0.01462 0.01500 0.01753 0.02068 0.02184 0.02232 0.02249 0.02273 0.02275 0.02287 0.02308 0.02385 0.02466 0.02495 0.02623 0.02637 0.02715 0.03448 0.03637 0.03940 0.04063 0.04280 0.04361 0.04621 0.04869 0.04983 0.05119 0.05207 0.05281 0.05339 0.05363 0.05466 0.05564 0.05615 0.05744 0.05824 0.05997 0.06332 0.06839 0.07048 0.07219 0.07355 0.09071 0.09743 0.10160 0.10299 0.11362 0.13144 0.13784 0.14946 0.15526 0.15957 0.15976 0.15998 0.15999 0.16000 0.16001 0.16004 0.16006 0.16012 0.16025 0.16075 0.16268 0.17032 0.17955 0.18343 0.19522 0.21707 0.22054 0.22731 0.23267 0.23753 0.24486 0.24870 0.25001 0.25257 0.26030 0.27177 0.27825 0.28609 0.28715 0.28775 0.28950 0.29463 0.29878 0.30404 0.31943 0.32313 0.33889 0.34295 0.34351 0.34381 0.34393 0.34426 0.34496 0.34632 0.34644 0.34676 0.34710 0.34746 0.34893 0.34940 0.34969 0.35067 0.35506 0.35640 0.35805 0.35893 0.36138 0.36221 0.36448 0.36932 0.41952 0.43198 0.43428 0.47142 0.47582 0.47981 0.48417 0.48602 0.52864 0.53403 0.54751 0.57832 0.60829 0.64118 0.71025 -2.55285467e-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 R47 R48 R49 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 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00000 -0.00000 0.00000 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00007 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00008 -0.00009 -0.00008 0.00024 0.00019 0.00023 0.00018 0.00021 0.00016 -0.00001 0.00005 0.00004 0.00010 0.00002 -0.00003 -0.00003 -0.00007 -0.00001 -0.00000 -0.00007 -0.00006 -0.00001 -0.00004 0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00004 0.00006 0.00007 3.32154 2.70108 1.83746 2.57027 2.77504 2.54715 2.50356 2.50057 2.56337 2.95375 2.95179 2.90994 2.95577 2.92529 2.07429 2.90427 2.92955 2.06387 2.91215 2.06211 2.06557 2.06524 2.06099 2.90782 2.89872 2.06929 2.05904 2.05557 2.85906 2.07117 2.06711 2.06395 2.07174 2.06670 2.06737 2.05963 2.07216 2.64549 2.64112 2.03751 2.62772 2.04900 2.63562 2.05154 2.63066 2.04469 2.62660 2.04616 2.03934 1.86566 2.13294 1.90157 2.24457 1.79699 1.79510 1.86205 1.90088 1.91656 1.81269 1.96179 2.00239 1.82007 2.04470 1.87203 1.94854 1.90333 1.87087 1.75615 2.02458 1.90358 1.91941 1.94958 1.90725 1.85674 1.94184 1.93010 1.93673 1.93837 1.86140 1.81699 1.96664 1.90551 1.97232 1.91680 1.88449 1.91312 2.00839 1.86206 1.90504 1.89834 1.87361 1.98290 1.86198 1.88355 1.93118 1.90693 1.89472 2.05270 1.86135 1.91867 1.87391 1.90430 1.84036 1.96608 1.92855 1.93139 1.87913 1.87825 1.87713 1.92048 1.94374 1.94402 1.87705 1.86927 1.90658 2.11235 2.11222 2.05788 1.93088 2.14455 2.20714 2.11984 2.09036 2.07293 2.12149 2.08691 2.07477 2.08075 2.10871 2.09363 2.07753 2.10932 2.09634 2.00017 2.12389 2.15913 2.08735 2.08705 2.10878 3.08144 -1.25511 0.95100 3.06293 0.01088 0.57985 2.71252 -1.53742 -2.67018 -0.53751 1.49573 -0.01013 -3.11635 -3.05475 0.12221 -0.00852 3.13246 0.00460 3.10925 0.00270 -3.13826 1.53891 -0.62421 -2.72696 -0.46806 -2.63119 1.54925 -2.64262 1.47744 -0.62531 -1.22158 2.99227 0.83046 0.75765 -1.31168 2.80969 2.90578 0.83645 -1.32536 -1.10994 3.07936 0.99422 3.10336 1.00948 -1.07567 1.03748 -1.05640 -3.14154 0.00030 -2.11102 2.10690 2.22420 0.11288 -1.95238 -1.99495 2.17692 0.11166 -3.05894 -0.90433 1.17164 1.12776 -3.00081 -0.92484 -0.95559 1.19902 -3.00820 -0.75685 -2.90018 1.28927 1.38760 -0.75573 -2.84946 -2.77474 1.36511 -0.72862 -1.40342 2.77613 0.78934 2.90242 0.79879 -1.18800 0.75649 -1.34714 2.94925 0.47641 2.61602 -1.56186 2.59101 -1.55258 0.55273 -1.62487 0.51473 2.62004 -0.96286 1.13968 -3.06629 3.10606 -1.07458 1.00264 1.06694 -3.11370 -1.03649 -3.05527 1.14815 -0.98503 -0.89638 -2.97614 1.17386 1.15838 -0.92138 -3.05456 -0.96210 2.22160 1.13498 -1.96452 3.12127 0.02178 -3.11583 0.03665 -0.01506 3.13742 3.11248 -0.02316 0.01171 -3.12393 0.00671 -3.11985 3.13752 0.01096 -0.00008 -3.14050 3.13560 -0.00482 -3.13178 0.00549 -0.00508 3.13218 3.12854 -0.00873 -0.01422 3.13170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000987 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.273213e-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 R47 R48 R49 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 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7577 1.4293 0.9723 1.3601 1.4685 1.3479 1.3248 1.3233 1.3565 1.5631 1.562 1.5399 1.5641 1.548 1.0977 1.5369 1.5503 1.0922 1.541 1.0912 1.0931 1.0929 1.0906 1.5388 1.5339 1.095 1.0896 1.0878 1.513 1.096 1.0939 1.0922 1.0963 1.0937 1.094 1.0899 1.0965 1.3999 1.3976 1.0782 1.3905 1.0843 1.3947 1.0856 1.3921 1.082 1.3899 1.0828 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 106.8958 122.2078 108.9507 128.6044 102.963 102.8542 106.6894 108.9148 109.8099 103.8579 112.4033 114.7262 104.2819 117.1555 107.2584 111.6433 109.0527 107.1918 100.6201 116.0 109.0671 109.9749 111.7028 109.2759 106.3845 111.2585 110.5877 110.9655 111.0604 106.6496 104.1074 112.6791 109.1788 113.0061 109.8239 107.9719 109.6145 115.0741 106.6877 109.1501 108.766 107.3491 113.613 106.6846 107.9195 110.6483 109.2578 108.5587 117.611 106.6468 109.9313 107.3683 109.1075 105.4453 112.6489 110.4984 110.661 107.6658 107.6154 107.5512 110.0355 111.369 111.3844 107.5465 107.1009 109.2388 121.0279 121.0225 117.9073 110.6304 122.8739 126.4601 121.4581 119.7689 118.7702 121.5525 119.5712 118.8754 119.2188 120.8198 119.9559 119.0345 120.8544 120.1111 114.5976 121.6925 123.71 119.5972 119.5796 120.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 176.5618 -71.904 54.4949 175.4901 0.6388 33.2226 155.417 -88.0877 -153.0127 -30.8183 85.677 -0.5978 -178.5548 -175.0218 7.0211 -0.4968 179.4708 0.2744 178.141 0.1536 -179.8133 88.1676 -35.7718 -156.2497 -26.8265 -150.7659 88.7562 -151.4159 84.6448 -35.8331 -69.9912 171.444 47.5824 43.4127 -75.1521 160.9863 166.4905 47.9257 -75.9359 -63.5966 176.4308 56.9626 177.8053 57.8327 -61.6355 59.4424 -60.5302 -179.9984 0.0279 -120.9409 120.729 127.4509 6.4821 -111.848 -114.2901 124.7411 6.411 -175.2587 -51.8077 67.1364 64.6206 -171.9284 -52.9843 -54.7457 68.7053 -172.3506 -43.3605 -166.165 73.8744 79.5081 -43.2964 -163.257 -158.9776 78.2178 -41.7428 -80.3994 159.0696 45.2348 166.3064 45.7754 -68.0594 43.3537 -77.1772 168.9879 27.2871 149.877 -89.4996 148.4437 -88.9664 31.657 -93.1094 29.4805 150.1039 -55.168 65.2991 -175.6854 177.9618 -61.5711 57.4445 61.1301 -178.4028 -59.3872 -175.0497 65.7886 -56.4337 -51.3525 -170.5141 67.2635 66.3751 -52.7866 -175.0089 -55.1378 127.277 65.0161 -112.5691 178.8236 1.2384 -178.5235 2.0969 -0.8652 179.7552 178.3309 -1.3254 0.6725 -178.9838 0.3851 -178.7544 179.7707 0.6313 -0.0041 -179.9351 179.6546 -0.2764 -179.4364 0.3159 -0.2893 179.463 179.2501 -0.5023 -0.8184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0646029424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.236755 0.000000 5.564080 2.960095 0.000000 6.186914 2.749530 1.337277 0.000000 4.503707 4.870285 2.175693 2.234016 0.000000 7.337852 1.404290 2.498769 2.875476 4.610682 0.000000 8.363751 2.376441 3.862510 4.394808 6.024324 1.552138 0.000000 6.895271 2.417859 3.081253 3.290618 4.838116 1.553436 2.435595 0.000000 8.952488 3.056998 4.888284 5.212442 6.943218 2.452362 1.552153 2.413453 0.000000 8.314091 2.821257 4.486475 4.541376 6.301137 2.375388 2.472005 1.527778 1.531477 0.000000 9.606381 2.808763 4.706693 5.135794 6.860830 2.644533 1.538569 3.831862 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1.087760 4.116972 4.416707 2.545817 4.278705 3.001344 4.952080 4.459506 5.666067 5.242862 3.948375 5.784274 2.857378 3.922281 4.926145 4.868715 5.504271 4.797655 3.728509 1.767743 0.000000 6.469248 4.568559 4.546816 4.975237 5.921508 3.510701 3.891065 2.139639 3.375544 2.604182 5.422830 4.164230 1.096018 6.105157 6.350419 2.116667 5.197911 2.834743 3.169573 4.129153 4.371069 5.744675 4.742924 3.868747 2.575770 4.352496 3.198373 2.290902 3.541080 5.725285 3.883127 5.177433 0.000000 6.511700 4.150913 4.006508 4.815102 5.722223 2.792189 2.796364 2.180826 2.814282 2.833264 4.306064 3.179336 1.093865 4.870664 5.096003 2.137531 4.689571 3.421765 2.596620 4.571276 3.989898 5.720479 4.784262 2.386314 3.068679 3.894424 2.528833 3.039713 3.862782 4.893059 2.636797 4.045617 1.742519 0.000000 7.833625 0.972341 2.543445 1.959629 4.192826 1.948415 3.249206 2.667563 3.913052 3.355861 3.735666 2.527593 4.047139 5.245794 3.872372 4.530440 3.829254 4.656835 5.456111 5.635006 6.322899 3.228988 6.386471 4.033323 2.427077 4.348307 4.865632 4.315417 3.028630 3.507893 3.544203 2.832654 4.764195 4.541308 0.000000 10.965887 4.641389 6.606322 7.098322 8.802363 4.274032 2.758386 4.924608 2.694406 4.191037 2.203412 5.222936 5.446605 1.092194 3.478391 6.725825 7.751829 7.824119 7.101675 9.043241 8.425166 8.392022 9.298076 2.973499 5.889960 2.233721 2.788817 4.793623 4.490189 2.534835 5.324650 5.148739 5.858308 4.803690 5.608168 0.000000 10.322895 4.854551 6.144457 6.897555 8.285040 4.253880 2.809675 5.208804 3.524120 4.980373 2.179722 4.682346 5.507285 1.096320 2.760851 6.503477 7.115300 7.703804 6.561132 8.755525 7.764600 8.105490 8.770589 2.509095 6.201492 3.537487 3.532367 5.698382 5.432160 3.071395 4.605767 4.396608 6.156961 4.713001 5.746829 1.766788 0.000000 11.585634 4.906427 6.835818 7.311703 8.985328 4.812770 3.481944 5.877845 4.021964 5.397751 2.179774 5.468224 6.557781 1.093654 2.728635 7.658654 7.953381 8.711955 7.927039 9.830994 9.141518 8.580656 10.012808 3.705139 6.746533 3.586031 4.351702 6.193036 5.513926 2.495179 5.709253 5.038918 7.162017 5.950785 5.834574 1.764066 1.766671 0.000000 10.611329 4.009239 5.490625 5.909197 7.435289 4.191417 3.531552 5.658550 4.740468 5.719786 2.167875 4.343289 6.514363 2.669895 1.094008 7.264017 6.515411 8.125392 7.484611 9.053501 8.483481 7.055377 9.205340 3.827312 6.295008 4.645964 5.372646 6.740961 5.706198 2.506843 4.837486 3.540982 7.370390 6.117074 4.709986 3.692095 3.001310 2.434092 0.000000 9.191614 2.601442 3.842569 4.165806 5.745369 2.910034 2.919242 4.458266 4.292920 4.857760 2.181564 2.892440 5.432874 3.462219 1.089911 6.006443 4.918940 6.684864 6.351433 7.557839 7.267724 5.300530 7.811670 3.370465 4.906075 4.478782 5.081675 5.938688 4.806565 2.436433 3.641117 2.084943 6.360003 5.275185 3.119983 4.336370 3.797695 3.695054 1.761735 0.000000 9.089917 3.791862 4.409762 5.180858 6.368040 3.414686 2.851738 4.865871 4.335802 5.277827 2.186774 3.136765 5.394513 2.820414 1.096543 5.943941 5.274123 6.910924 5.949972 7.738578 6.891416 6.254767 7.718415 2.713478 5.579913 4.637638 4.782677 6.255545 5.556024 3.061085 3.354773 2.346643 6.352000 4.902667 4.418518 3.830223 2.631623 3.163906 1.762036 1.782672 0.000000 4.057879 5.015962 2.134724 3.231690 2.146916 4.250252 5.317047 4.646685 6.402764 6.140801 6.205134 2.862372 4.423041 7.325795 5.764882 3.429561 1.078203 3.588055 3.097939 3.458624 2.946654 3.150732 3.130383 5.021770 4.605827 7.341909 6.707082 6.771224 6.613470 6.791113 2.604320 3.256046 5.378659 4.661809 4.675281 7.896916 7.074222 8.101282 6.738395 5.298174 5.299656 0.000000 4.863926 4.734885 3.601412 3.584300 3.964988 4.109321 5.323272 2.987246 5.324625 4.154639 6.709572 4.208515 2.741562 7.838060 7.189324 2.154715 3.838832 1.084282 3.384799 2.135548 3.867329 3.766228 3.377437 5.479503 2.323796 6.245631 5.593001 4.181124 4.564299 6.872042 4.233404 5.257717 2.828964 3.790874 4.338077 7.864104 7.962292 8.794763 8.251030 6.770535 7.225767 4.323689 0.000000 4.867881 5.611742 4.130662 5.293689 5.251281 4.226343 4.484941 3.981385 5.012435 5.059537 5.789739 3.663946 2.736022 6.333665 6.064886 2.151631 4.130543 3.385089 1.085628 3.865799 2.141540 5.799785 3.379010 3.733066 4.540091 6.077163 4.707984 5.289745 6.003507 6.581551 2.655308 4.408877 3.400427 2.338684 5.775822 6.524145 5.853915 7.350894 7.091554 6.178239 5.494471 3.593260 4.289360 0.000000 2.862146 6.616308 4.470765 4.586703 3.598943 5.973521 7.255102 5.201849 7.545899 6.534620 8.578558 5.483881 4.690738 9.732447 8.739198 3.415612 3.896727 2.155458 3.862188 1.082006 3.396336 4.044721 2.147768 7.203243 4.593584 8.527330 7.742046 6.604065 6.958745 8.872856 5.332596 6.400013 4.901202 5.533223 6.055304 9.908262 9.689939 10.674932 9.805793 8.230704 8.573758 4.120382 2.466859 4.947729 0.000000 2.862709 7.280463 4.918409 6.027470 4.989025 6.065385 6.675410 5.837537 7.337664 7.151276 7.892230 5.090543 4.693399 8.579289 7.853969 3.418547 4.195264 3.865895 2.160246 3.398459 1.082785 5.992674 2.148120 5.994434 6.032753 8.413673 7.136728 7.361327 7.984517 8.661586 4.204115 5.736915 5.255013 4.667030 7.166287 8.892898 8.059717 9.532979 8.866270 7.764472 7.189606 3.358135 4.950062 2.474380 4.286817 0.000000 6.173606 4.660727 3.140138 2.102862 2.151635 4.980767 6.528178 5.099296 7.220927 6.307165 7.221491 4.502178 5.806211 8.719934 6.950244 5.265784 3.138168 4.498868 5.999459 4.581113 6.077000 1.079170 5.412023 6.943893 4.276846 7.874898 7.962908 6.929856 6.132322 7.172591 5.185470 4.896046 6.438224 6.607366 3.721776 9.162421 8.992047 9.338550 7.784559 6.023901 7.145236 4.164567 4.227990 6.795167 4.387382 6.902610 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715656 0.1457107 0.1332821 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= 676 675 675 676 676 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2177.2877173375 47 47 47 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 -0.0613005684 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2226.9124261494 47 47 47 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 -0.0678823262 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2177.8867361399 47 47 47 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 -0.0622194771 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2177.9015506630 47 47 47 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 -0.0615911004 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2181.8017835911 47 47 47 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 -0.0623168688 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2187.6452289168 47 47 47 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 -0.0631152010 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2197.4951907123 47 47 47 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 -0.0641062559 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2202.5334898275 47 47 47 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 -0.0646407631 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2198.3793036434 47 47 47 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 -0.0639392541 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2199.6340584575 47 47 47 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 -0.0641923933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2199.8432796308 47 47 47 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 -0.0642593015 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2199.5662301437 47 47 47 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 -0.0642246624 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2199.3992507264 47 47 47 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 -0.0642083811 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2199.4502815037 47 47 47 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 -0.0642146853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2199.4392253423 47 47 47 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 -0.0642130056 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.78D-07 NBFU= 657 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= 675 674 674 674 675 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.70973555233 -1399.95313608741 -0.243400535078 -1400.33301094623 -0.379874858821 -1400.35562259436 -0.022611648133 -1400.37087516919 -0.015252574829 -1400.37181309218 -0.000937922991 -1400.37193607155 -0.000122979372 -1400.37194902055 -0.000012948994 -1400.37194980664 -0.000000786090 -1400.37194993650 -0.000000129861 -1400.37194994143 -0.000000004935 -1400.37194994255 -0.000000001113 -1400.37194994257 -0.000000000022 -1400.37194994272 -0.000000000151 -1400.37194994254 0.000000000176 -1400.37194994248 0.000000000061 -1400.37194994 16 1.395759920040e+03 -7.708529369338e+03 2.697846672288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. 7.44568864e-01 -8.95285858e-01 -2.80520096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 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 1 1 0.007123655 0.011193688 0.005471800 -0.011631702 0.002407757 -0.006540840 0.001599275 -0.009575289 0.006466688 -0.010924802 -0.004198349 -0.015312186 0.006404871 0.013561212 0.003104316 0.007980378 -0.002863611 0.007232141 0.000389104 -0.002462083 0.002975135 0.002276824 0.003107007 -0.004685713 -0.000020687 -0.005870983 -0.001821176 0.000669912 -0.001421733 -0.005928993 -0.001963399 -0.000385701 -0.000140509 -0.001758535 -0.005055879 0.007220186 0.003334242 -0.002889295 0.001169520 -0.000725117 -0.004748945 0.000308381 -0.002596708 0.003098798 0.002010419 -0.000125437 -0.001870569 -0.000727215 0.007231503 -0.002705521 0.015900026 -0.001168208 0.000231093 -0.005159339 -0.000547844 -0.004175648 0.002960530 0.000788924 0.003592585 -0.004045191 0.001235258 -0.001585583 0.005113893 -0.003199070 0.013503651 -0.011251638 -0.003221468 -0.004648435 -0.002554980 -0.000383217 0.000705692 -0.000131813 -0.001510535 0.000051647 0.001405764 -0.000601722 -0.000197971 -0.000118285 0.000861056 -0.000577920 0.000502348 0.001081446 -0.000281844 -0.000385602 -0.001425436 0.000844269 0.000254059 0.000354804 0.001153639 -0.001111106 0.000542097 0.000035884 -0.000839674 -0.000587816 0.000226128 -0.001536205 0.000524767 -0.000175675 -0.001081491 -0.000691325 0.000067888 -0.000009110 0.000073358 0.002317955 -0.000365200 0.000719117 -0.000781305 -0.001048819 0.001267847 0.000214244 0.001902557 -0.001901248 -0.000376145 0.000432668 -0.001677859 -0.000943306 0.000459370 0.000649322 0.001416119 -0.001289467 0.001513690 -0.000277416 0.001417975 0.000138987 -0.000573449 -0.000534132 -0.000514907 -0.000077279 -0.000768975 -0.000334536 -0.000852641 0.000692354 0.000383378 0.001091892 -0.000104904 0.000502248 0.000471488 0.000963489 -0.000134482 0.000279940 -0.000471055 0.015900026 0.004104903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.37519815636 -1400.37519946932 -0.000001312955 -1400.37519947366 -0.000000004346 -1400.37519948450 -0.000000010832 -1400.37519948507 -0.000000000568 -1400.37519948520 -0.000000000134 -1400.37519948493 0.000000000265 -1400.37519948494 -0.000000000003 -1400.37519948507 -0.000000000136 -1400.37519948505 0.000000000029 -1400.37519949 10 1.395140809908e+03 -7.677730985551e+03 2.682839963822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT203883.500S Mon Aug 30 12:15:32 2021 7.67636578e-01 -9.23817402e-01 -2.91153131e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3751995 1.775E-9 5.223E-6 -5.0782147,-3.0627437,8.1409583,-4.648356,-2.9935869,-5.3408401 C01[X(C18H24Cl1N3O1)] 0.0789607 -1.2262905 0.1321039 0.000004755 0.000006626 0.000002429 0.000004520 -0.000007010 -0.000006859 -0.000016450 0.000015853 0.000015537 0.000010029 -0.000003078 -0.000016991 -0.000007533 0.000006653 0.000006802 0.000002196 0.000004296 0.000004850 -0.000001821 0.000003276 -0.000000600 -0.000004823 -0.000001636 0.000003202 -0.000002901 -0.000001450 0.000004280 0.000002337 0.000004664 -0.000002714 0.000002667 0.000000439 -0.000003725 -0.000004925 -0.000003724 -0.000001164 -0.000006593 0.000001864 -0.000003113 0.000001565 0.000002645 -0.000000526 0.000001097 0.000001010 0.000001190 0.000004931 0.000001923 -0.000008507 0.000015773 -0.000009693 -0.000022775 -0.000001308 -0.000002871 -0.000000177 0.000002087 -0.000000954 0.000001055 0.000004486 0.000009318 0.000002407 0.000003850 0.000000419 0.000004927 0.000000391 -0.000011921 0.000017691 -0.000009398 -0.000011143 -0.000010247 0.000002386 -0.000001500 0.000001291 -0.000000765 0.000001005 -0.000002429 -0.000000349 -0.000002137 0.000000892 0.000001837 0.000000235 0.000001296 -0.000001396 -0.000000714 -0.000000264 -0.000000759 0.000003244 0.000000390 -0.000001756 -0.000001051 0.000000410 -0.000001892 0.000000010 0.000000625 0.000001265 0.000000842 0.000002770 0.000001794 0.000000207 0.000000514 0.000000336 -0.000002159 0.000000983 -0.000002132 0.000000231 0.000004882 0.000001710 0.000000250 -0.000002410 0.000001243 -0.000000592 0.000000835 0.000000633 -0.000000426 0.000000009 -0.000000219 -0.000001378 0.000001258 0.000002136 -0.000001109 0.000000404 0.000000587 -0.000001897 0.000001164 -0.000000790 0.000000798 0.000001655 -0.000003307 0.000001457 -0.000000412 -0.000000642 -0.000000725 -0.000000066 -0.000001383 -0.000000721 -0.000000393 -0.000001427 0.000000809 -0.000000883 -0.000002041 -0.000000186 0.000000508 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization ipconazole_RRR CONF4 gas EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRR CONF4 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 45 46 47 35 16 14 14 14 12 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 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 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 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 0 1 1 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF4/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 R47 R48 R49 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 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7577 1.4293 0.9723 1.3601 1.4685 1.3479 1.3248 1.3233 1.3565 1.5631 1.562 1.5399 1.5641 1.548 1.0977 1.5369 1.5503 1.0922 1.541 1.0912 1.0931 1.0929 1.0906 1.5388 1.5339 1.095 1.0896 1.0878 1.513 1.096 1.0939 1.0922 1.0963 1.0937 1.094 1.0899 1.0965 1.3999 1.3976 1.0782 1.3905 1.0843 1.3947 1.0856 1.3921 1.082 1.3899 1.0828 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 106.8958 122.2078 108.9507 128.6044 102.963 102.8542 106.6894 108.9148 109.8099 103.8579 112.4033 114.7262 104.2819 117.1555 107.2584 111.6433 109.0527 107.1918 100.6201 116.0 109.0671 109.9749 111.7028 109.2759 106.3845 111.2585 110.5877 110.9655 111.0604 106.6496 104.1074 112.6791 109.1788 113.0061 109.8239 107.9719 109.6145 115.0741 106.6877 109.1501 108.766 107.3491 113.613 106.6846 107.9195 110.6483 109.2578 108.5587 117.611 106.6468 109.9313 107.3683 109.1075 105.4453 112.6489 110.4984 110.661 107.6658 107.6154 107.5512 110.0355 111.369 111.3844 107.5465 107.1009 109.2388 121.0279 121.0225 117.9073 110.6304 122.8739 126.4601 121.4581 119.7689 118.7702 121.5525 119.5712 118.8754 119.2188 120.8198 119.9559 119.0345 120.8544 120.1111 114.5976 121.6925 123.71 119.5972 119.5796 120.8227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 176.5618 -71.904 54.4949 175.4901 0.6388 33.2226 155.417 -88.0877 -153.0127 -30.8183 85.677 -0.5978 -178.5548 -175.0218 7.0211 -0.4968 179.4708 0.2744 178.141 0.1536 -179.8133 88.1676 -35.7718 -156.2497 -26.8265 -150.7659 88.7562 -151.4159 84.6448 -35.8331 -69.9912 171.444 47.5824 43.4127 -75.1521 160.9863 166.4905 47.9257 -75.9359 -63.5966 176.4308 56.9626 177.8053 57.8327 -61.6355 59.4424 -60.5302 -179.9984 0.0279 -120.9409 120.729 127.4509 6.4821 -111.848 -114.2901 124.7411 6.411 -175.2587 -51.8077 67.1364 64.6206 -171.9284 -52.9843 -54.7457 68.7053 -172.3506 -43.3605 -166.165 73.8744 79.5081 -43.2964 -163.257 -158.9776 78.2178 -41.7428 -80.3994 159.0696 45.2348 166.3064 45.7754 -68.0594 43.3537 -77.1772 168.9879 27.2871 149.877 -89.4996 148.4437 -88.9664 31.657 -93.1094 29.4805 150.1039 -55.168 65.2991 -175.6854 177.9618 -61.5711 57.4445 61.1301 -178.4028 -59.3872 -175.0497 65.7886 -56.4337 -51.3525 -170.5141 67.2635 66.3751 -52.7866 -175.0089 -55.1378 127.277 65.0161 -112.5691 178.8236 1.2384 -178.5235 2.0969 -0.8652 179.7552 178.3309 -1.3254 0.6725 -178.9838 0.3851 -178.7544 179.7707 0.6313 -0.0041 -179.9351 179.6546 -0.2764 -179.4364 0.3159 -0.2893 179.463 179.2501 -0.5023 -0.8184 179.4293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00259 0.00268 0.00329 0.00383 0.00672 0.00815 0.00940 0.01187 0.01348 0.01721 0.01728 0.01884 0.02104 0.02158 0.02194 0.02237 0.02253 0.02448 0.02575 0.02794 0.02919 0.03052 0.03594 0.03651 0.03712 0.03889 0.03983 0.04033 0.04108 0.04318 0.04395 0.04476 0.04505 0.04585 0.04608 0.04636 0.04710 0.04809 0.04847 0.05124 0.05262 0.05740 0.05916 0.06253 0.06307 0.06618 0.07092 0.07224 0.07746 0.08300 0.08500 0.09147 0.09561 0.10905 0.11121 0.11314 0.11593 0.11636 0.11826 0.11925 0.12266 0.12540 0.12643 0.13344 0.13875 0.14051 0.14507 0.15167 0.15709 0.16044 0.16603 0.17919 0.18274 0.18424 0.18704 0.19278 0.19418 0.19890 0.20220 0.20519 0.21264 0.22186 0.22979 0.23756 0.24057 0.25436 0.25651 0.25919 0.26160 0.26974 0.28358 0.28535 0.29378 0.29676 0.30129 0.30895 0.31826 0.32416 0.32476 0.32534 0.32731 0.32851 0.33099 0.33184 0.33214 0.33438 0.33540 0.33586 0.33770 0.34066 0.34203 0.34268 0.34667 0.35179 0.35637 0.35658 0.35945 0.36096 0.36215 0.36897 0.37224 0.37837 0.40906 0.41066 0.41957 0.44629 0.46156 0.46360 0.48366 0.50504 0.50735 0.56223 0.61314 0.72236 Angle between quadratic step and forces= 72.58 degrees. 1 2 0.00025881 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A85 A86 A87 A88 A89 A90 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 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.32151 2.70107 1.83746 2.57027 2.77504 2.54716 2.50357 2.50059 2.56338 2.95376 2.95181 2.90995 2.95579 2.92531 2.07429 2.90429 2.92957 2.06387 2.91215 2.06211 2.06557 2.06525 2.06099 2.90783 2.89872 2.06930 2.05905 2.05557 2.85906 2.07117 2.06710 2.06395 2.07175 2.06671 2.06738 2.05963 2.07217 2.64550 2.64112 2.03751 2.62772 2.04900 2.63563 2.05154 2.63068 2.04470 2.62661 2.04617 2.03934 1.86568 2.13293 1.90155 2.24457 1.79704 1.79514 1.86208 1.90092 1.91654 1.81266 1.96181 2.00235 1.82006 2.04475 1.87201 1.94854 1.90333 1.87085 1.75615 2.02458 1.90358 1.91942 1.94958 1.90722 1.85676 1.94183 1.93012 1.93671 1.93837 1.86139 1.81702 1.96662 1.90553 1.97233 1.91679 1.88446 1.91313 2.00842 1.86205 1.90503 1.89833 1.87360 1.98292 1.86200 1.88355 1.93118 1.90691 1.89471 2.05270 1.86134 1.91866 1.87393 1.90428 1.84037 1.96609 1.92856 1.93140 1.87912 1.87824 1.87712 1.92048 1.94376 1.94402 1.87704 1.86926 1.90658 2.11234 2.11224 2.05787 1.93087 2.14455 2.20715 2.11984 2.09036 2.07293 2.12149 2.08691 2.07477 2.08076 2.10870 2.09362 2.07754 2.10931 2.09633 2.00010 2.12393 2.15915 2.08737 2.08706 2.10875 3.08159 -1.25496 0.95112 3.06288 0.01115 0.57984 2.71254 -1.53742 -2.67058 -0.53788 1.49535 -0.01043 -3.11637 -3.05471 0.12254 -0.00867 3.13236 0.00479 3.10915 0.00268 -3.13833 1.53881 -0.62434 -2.72707 -0.46821 -2.63136 1.54909 -2.64271 1.47733 -0.62541 -1.22158 2.99226 0.83047 0.75770 -1.31165 2.80974 2.90581 0.83646 -1.32533 -1.10997 3.07930 0.99418 3.10329 1.00937 -1.07574 1.03747 -1.05645 -3.14156 0.00049 -2.11082 2.10712 2.22444 0.11313 -1.95212 -1.99474 2.17714 0.11189 -3.05884 -0.90421 1.17175 1.12784 -3.00072 -0.92475 -0.95549 1.19913 -3.00809 -0.75678 -2.90013 1.28935 1.38768 -0.75566 -2.84937 -2.77468 1.36516 -0.72855 -1.40324 2.77629 0.78950 2.90259 0.79893 -1.18786 0.75667 -1.34700 2.94940 0.47625 2.61585 -1.56206 2.59083 -1.55276 0.55252 -1.62507 0.51453 2.61981 -0.96286 1.13968 -3.06629 3.10602 -1.07462 1.00260 1.06692 -3.11372 -1.03650 -3.05519 1.14823 -0.98495 -0.89627 -2.97603 1.17397 1.15846 -0.92130 -3.05448 -0.96234 2.22140 1.13475 -1.96470 3.12106 0.02161 -3.11582 0.03660 -0.01510 3.13732 3.11246 -0.02313 0.01174 -3.12386 0.00672 -3.11985 3.13759 0.01102 -0.00007 -3.14046 3.13556 -0.00482 -3.13176 0.00551 -0.00505 3.13222 3.12850 -0.00877 -0.01428 3.13163 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00012 -0.00010 -0.00013 -0.00019 -0.00020 -0.00019 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 0.00023 0.00023 0.00026 0.00027 0.00027 0.00030 0.00027 0.00028 0.00031 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00008 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 0.00019 0.00017 0.00023 0.00021 0.00018 0.00016 0.00003 0.00007 0.00005 0.00009 -0.00002 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00008 0.00007 0.00005 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00032 -0.00033 -0.00031 0.00003 -0.00017 0.00021 0.00019 0.00016 0.00045 0.00043 0.00040 0.00020 0.00002 -0.00001 -0.00020 0.00009 0.00007 -0.00014 0.00006 0.00003 0.00005 0.00010 0.00011 0.00011 0.00016 0.00016 0.00017 0.00014 0.00015 0.00015 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00004 0.00005 0.00002 0.00003 0.00005 0.00000 0.00002 0.00003 -0.00023 -0.00028 -0.00029 -0.00027 -0.00031 -0.00032 -0.00027 -0.00031 -0.00032 -0.00008 -0.00011 -0.00009 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00013 -0.00011 -0.00014 -0.00014 -0.00012 -0.00015 -0.00012 -0.00010 -0.00013 -0.00019 -0.00020 -0.00019 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 0.00023 0.00023 0.00026 0.00027 0.00027 0.00030 0.00027 0.00028 0.00031 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00008 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 0.00019 0.00017 0.00023 0.00021 0.00018 0.00016 0.00003 0.00007 0.00005 0.00009 -0.00002 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00008 0.00007 3.32156 2.70107 1.83746 2.57028 2.77503 2.54714 2.50356 2.50059 2.56337 2.95377 2.95180 2.90994 2.95578 2.92530 2.07430 2.90429 2.92955 2.06388 2.91216 2.06211 2.06557 2.06524 2.06099 2.90782 2.89872 2.06930 2.05905 2.05557 2.85907 2.07118 2.06711 2.06395 2.07175 2.06671 2.06738 2.05963 2.07217 2.64549 2.64113 2.03751 2.62773 2.04900 2.63563 2.05154 2.63066 2.04469 2.62661 2.04616 2.03934 1.86569 2.13291 1.90156 2.24459 1.79702 1.79512 1.86207 1.90087 1.91659 1.81267 1.96179 2.00237 1.82007 2.04471 1.87204 1.94855 1.90332 1.87085 1.75614 2.02458 1.90358 1.91942 1.94957 1.90725 1.85673 1.94186 1.93011 1.93674 1.93835 1.86139 1.81698 1.96665 1.90551 1.97232 1.91680 1.88448 1.91313 2.00840 1.86208 1.90502 1.89832 1.87361 1.98292 1.86199 1.88355 1.93116 1.90695 1.89468 2.05272 1.86137 1.91867 1.87391 1.90427 1.84035 1.96608 1.92857 1.93140 1.87913 1.87824 1.87712 1.92049 1.94375 1.94401 1.87705 1.86926 1.90658 2.11236 2.11221 2.05788 1.93087 2.14456 2.20714 2.11984 2.09036 2.07293 2.12149 2.08691 2.07477 2.08074 2.10870 2.09364 2.07752 2.10932 2.09634 2.00013 2.12391 2.15914 2.08735 2.08704 2.10878 3.08127 -1.25529 0.95080 3.06291 0.01098 0.58005 2.71273 -1.53726 -2.67012 -0.53745 1.49575 -0.01023 -3.11635 -3.05472 0.12234 -0.00858 3.13243 0.00465 3.10921 0.00271 -3.13829 1.53892 -0.62422 -2.72696 -0.46806 -2.63120 1.54925 -2.64257 1.47748 -0.62526 -1.22157 2.99228 0.83045 0.75767 -1.31165 2.80970 2.90578 0.83645 -1.32538 -1.10995 3.07933 0.99424 3.10331 1.00940 -1.07570 1.03747 -1.05643 -3.14153 0.00025 -2.11109 2.10683 2.22417 0.11282 -1.95244 -1.99501 2.17683 0.11157 -3.05892 -0.90432 1.17166 1.12777 -3.00081 -0.92483 -0.95556 1.19904 -3.00817 -0.75691 -2.90024 1.28921 1.38754 -0.75579 -2.84952 -2.77480 1.36506 -0.72868 -1.40342 2.77609 0.78930 2.90243 0.79876 -1.18803 0.75650 -1.34717 2.94923 0.47648 2.61608 -1.56180 2.59110 -1.55248 0.55282 -1.62479 0.51481 2.62011 -0.96288 1.13967 -3.06629 3.10604 -1.07459 1.00262 1.06694 -3.11370 -1.03648 -3.05527 1.14814 -0.98504 -0.89637 -2.97615 1.17386 1.15836 -0.92141 -3.05459 -0.96215 2.22157 1.13497 -1.96449 3.12124 0.02178 -3.11579 0.03667 -0.01505 3.13741 3.11244 -0.02318 0.01170 -3.12392 0.00670 -3.11986 3.13753 0.01097 -0.00008 -3.14050 3.13558 -0.00484 -3.13178 0.00549 -0.00509 3.13218 3.12854 -0.00873 -0.01421 3.13171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000939 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.134789e-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 R47 R48 R49 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 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7577 1.4293 0.9723 1.3601 1.4685 1.3479 1.3248 1.3233 1.3565 1.5631 1.562 1.5399 1.5641 1.548 1.0977 1.5369 1.5503 1.0922 1.541 1.0912 1.0931 1.0929 1.0906 1.5388 1.5339 1.095 1.0896 1.0878 1.513 1.096 1.0939 1.0922 1.0963 1.0937 1.094 1.0899 1.0965 1.3999 1.3976 1.0782 1.3905 1.0843 1.3947 1.0856 1.3921 1.082 1.3899 1.0828 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 106.8958 122.2078 108.9507 128.6044 102.963 102.8542 106.6894 108.9148 109.8099 103.8579 112.4033 114.7262 104.2819 117.1555 107.2584 111.6433 109.0527 107.1918 100.6201 116.0 109.0671 109.9749 111.7028 109.2759 106.3845 111.2585 110.5877 110.9655 111.0604 106.6496 104.1074 112.6791 109.1788 113.0061 109.8239 107.9719 109.6145 115.0741 106.6877 109.1501 108.766 107.3491 113.613 106.6846 107.9195 110.6483 109.2578 108.5587 117.611 106.6468 109.9313 107.3683 109.1075 105.4453 112.6489 110.4984 110.661 107.6658 107.6154 107.5512 110.0355 111.369 111.3844 107.5465 107.1009 109.2388 121.0279 121.0225 117.9073 110.6304 122.8739 126.4601 121.4581 119.7689 118.7702 121.5525 119.5712 118.8754 119.2188 120.8198 119.9559 119.0345 120.8544 120.1111 114.5976 121.6925 123.71 119.5972 119.5796 120.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 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 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 176.5618 -71.904 54.4949 175.4901 0.6388 33.2226 155.417 -88.0877 -153.0127 -30.8183 85.677 -0.5978 -178.5548 -175.0218 7.0211 -0.4968 179.4708 0.2744 178.141 0.1536 -179.8133 88.1676 -35.7718 -156.2497 -26.8265 -150.7659 88.7562 -151.4159 84.6448 -35.8331 -69.9912 171.444 47.5824 43.4127 -75.1521 160.9863 166.4905 47.9257 -75.9359 -63.5966 176.4308 56.9626 177.8053 57.8327 -61.6355 59.4424 -60.5302 -179.9984 0.0279 -120.9409 120.729 127.4509 6.4821 -111.848 -114.2901 124.7411 6.411 -175.2587 -51.8077 67.1364 64.6206 -171.9284 -52.9843 -54.7457 68.7053 -172.3506 -43.3605 -166.165 73.8744 79.5081 -43.2964 -163.257 -158.9776 78.2178 -41.7428 -80.3994 159.0696 45.2348 166.3064 45.7754 -68.0594 43.3537 -77.1772 168.9879 27.2871 149.877 -89.4996 148.4437 -88.9664 31.657 -93.1094 29.4805 150.1039 -55.168 65.2991 -175.6854 177.9618 -61.5711 57.4445 61.1301 -178.4028 -59.3872 -175.0497 65.7886 -56.4337 -51.3525 -170.5141 67.2635 66.3751 -52.7866 -175.0089 -55.1378 127.277 65.0161 -112.5691 178.8236 1.2384 -178.5235 2.0969 -0.8652 179.7552 178.3309 -1.3254 0.6725 -178.9838 0.3851 -178.7544 179.7707 0.6313 -0.0041 -179.9351 179.6546 -0.2764 -179.4364 0.3159 -0.2893 179.463 179.2501 -0.5023 -0.8184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 681 A 658 A 658 1037 681 89 89 2199.4392253423 47 47 47 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 -0.0642130056 0.000000 8.273526 0.000000 5.579529 2.972327 0.000000 6.213857 2.764693 1.360128 0.000000 4.519448 4.900804 2.196525 2.256392 0.000000 7.372311 1.429345 2.517783 2.914770 4.655379 0.000000 8.423665 2.401962 3.899215 4.444926 6.084522 1.563064 0.000000 6.942046 2.435254 3.101430 3.320903 4.889342 1.562030 2.460221 0.000000 9.003530 3.099394 4.923468 5.262702 7.005132 2.468995 1.564134 2.427219 0.000000 8.376604 2.835854 4.511594 4.571938 6.357588 2.384707 2.486200 1.536886 1.541044 0.000000 9.673099 2.809688 4.741171 5.171418 6.911783 2.654840 1.548009 3.851233 2.574670 3.667035 0.000000 6.415254 2.430248 1.468487 2.476999 3.624524 1.539879 2.578580 2.612160 3.813743 3.813642 3.423062 0.000000 6.071059 3.848737 3.572588 4.170361 5.115366 2.639378 3.162941 1.550259 3.086631 2.528466 4.703969 3.100536 0.000000 10.650399 4.301213 6.093847 6.646233 8.276063 3.971165 2.522568 4.933667 3.063574 4.496303 1.538759 4.683813 5.510008 0.000000 9.573541 3.163184 4.485826 4.990277 6.507142 3.154641 2.600367 4.644554 3.967927 4.857879 1.533936 3.273912 5.459536 2.503865 0.000000 4.558349 4.595940 3.208675 3.952008 4.204699 3.429564 4.265110 2.620385 4.517237 3.918596 5.733249 3.230496 1.512952 6.634636 6.172502 0.000000 4.514865 4.318213 1.347901 2.203983 1.323257 3.783164 5.068511 4.173575 6.098884 5.668964 5.933322 2.538368 4.263764 7.204511 5.538879 3.418509 0.000000 4.019404 4.983291 3.347402 3.712122 3.683346 4.118377 5.250179 3.187906 5.440284 4.514245 6.666838 3.904583 2.536208 7.727089 7.038066 1.399936 3.342233 0.000000 4.020267 5.464931 3.667114 4.712923 4.487388 4.180956 4.790729 3.745316 5.272017 5.004142 6.163539 3.579437 2.534150 6.911615 6.415063 1.397620 3.524412 2.396807 0.000000 2.728424 6.073814 3.897720 4.289667 3.466897 5.252419 6.427765 4.514910 6.763061 5.891442 7.786584 4.718732 3.821544 8.864037 7.971958 2.434175 3.385126 1.390529 2.780254 0.000000 2.726401 6.483988 4.183462 5.192522 4.322228 5.307707 6.060264 4.932799 6.632085 6.282698 7.361869 4.456839 3.824391 8.161556 7.428331 2.436926 3.571541 2.783136 1.394714 2.419237 0.000000 5.606371 4.080596 2.100848 1.324833 1.356484 4.176688 5.705984 4.398982 6.508763 5.725244 6.456983 3.516073 5.002876 7.918323 6.162264 4.422286 2.095165 3.843030 5.058105 3.998667 5.191093 0.000000 1.757666 6.735376 4.272464 4.991368 3.812037 5.750446 6.763345 5.230943 7.264841 6.642964 8.082368 4.945827 4.313399 9.045184 8.135974 2.800754 3.490806 2.400281 2.399766 1.392094 1.389941 4.693064 0.000000 8.025442 3.299543 4.028444 4.861099 6.158758 2.160114 1.097667 2.906935 2.184562 3.174983 2.146083 2.614285 3.070036 2.674551 2.887014 4.017513 4.999577 5.195408 4.241047 6.275995 5.509832 6.019867 6.396657 0.000000 6.670030 2.585641 2.946939 2.782535 4.381403 2.178839 3.404300 1.092153 3.385304 2.190028 4.652585 2.981390 2.171165 5.865817 5.296539 2.769973 3.946773 2.818457 4.053898 4.095288 5.038397 3.723191 5.040203 3.919104 0.000000 10.067547 3.465619 5.742119 5.947172 7.842901 3.227011 2.207937 3.341636 1.091223 2.183798 2.569303 4.625586 4.151445 2.814074 4.083844 5.588722 6.983453 6.450393 6.359831 7.786869 7.716245 7.235010 8.332390 2.947356 4.173809 0.000000 9.010042 4.094336 5.504113 6.009793 7.541695 3.220791 2.200832 2.959052 1.093051 2.186365 3.249739 4.351875 3.071930 3.327543 4.613880 4.517350 6.553114 5.589186 5.114460 6.886702 6.508150 7.193335 7.268298 2.309736 3.985373 1.751863 0.000000 8.526136 3.891141 5.299117 5.352967 6.986120 3.380164 3.417648 2.202644 2.210352 1.092881 4.634438 4.701108 2.681501 5.268426 5.890386 4.078374 6.345321 4.606501 5.206362 5.993511 6.474011 6.396692 6.793309 3.930604 2.684835 2.752521 2.416623 0.000000 8.998496 2.563593 4.756056 4.524338 6.530381 2.702850 2.968182 2.157034 2.168928 1.090630 3.803534 4.199190 3.455120 4.763650 4.943646 4.709877 5.994777 5.092165 5.867348 6.439021 7.078213 5.695701 7.308680 3.876024 2.411754 2.367997 3.035584 1.766183 0.000000 10.234563 2.572981 5.079082 5.226420 7.190991 2.921613 2.137505 3.994602 2.707057 3.565836 1.095024 3.945116 5.110736 2.156615 2.133960 6.216182 6.362901 6.996942 6.836576 8.171548 8.039040 6.539002 8.627005 3.026969 4.645827 2.382059 3.590100 4.546191 3.390762 0.000000 5.900419 3.374292 2.064571 3.298432 3.938015 2.177564 2.812211 2.876218 3.971689 4.103792 3.833706 1.089602 2.789629 4.833342 3.768132 2.740968 2.680886 3.688415 2.738676 4.426612 3.671279 4.141334 4.406842 2.418207 3.409520 4.901889 4.239554 4.843768 4.721866 4.548496 0.000000 7.128878 2.652562 2.079093 2.950838 4.047647 2.158554 2.820400 3.534724 4.277413 4.530302 3.157117 1.087760 4.116972 4.416707 2.545817 4.278705 3.001344 4.952080 4.459506 5.666067 5.242862 3.948375 5.784274 2.857378 3.922281 4.926145 4.868715 5.504271 4.797655 3.728509 1.767743 0.000000 6.469248 4.568559 4.546816 4.975237 5.921508 3.510701 3.891065 2.139639 3.375544 2.604182 5.422830 4.164230 1.096018 6.105157 6.350419 2.116667 5.197911 2.834743 3.169573 4.129153 4.371069 5.744675 4.742924 3.868747 2.575770 4.352496 3.198373 2.290902 3.541080 5.725285 3.883127 5.177433 0.000000 6.511700 4.150913 4.006508 4.815102 5.722223 2.792189 2.796364 2.180826 2.814282 2.833264 4.306064 3.179336 1.093865 4.870664 5.096003 2.137531 4.689571 3.421765 2.596620 4.571276 3.989898 5.720479 4.784262 2.386314 3.068679 3.894424 2.528833 3.039713 3.862782 4.893059 2.636797 4.045617 1.742519 0.000000 7.833625 0.972341 2.543445 1.959629 4.192826 1.948415 3.249206 2.667563 3.913052 3.355861 3.735666 2.527593 4.047139 5.245794 3.872372 4.530440 3.829254 4.656835 5.456111 5.635006 6.322899 3.228988 6.386471 4.033323 2.427077 4.348307 4.865632 4.315417 3.028630 3.507893 3.544203 2.832654 4.764195 4.541308 0.000000 10.965887 4.641389 6.606322 7.098322 8.802363 4.274032 2.758386 4.924608 2.694406 4.191037 2.203412 5.222936 5.446605 1.092194 3.478391 6.725825 7.751829 7.824119 7.101675 9.043241 8.425166 8.392022 9.298076 2.973499 5.889960 2.233721 2.788817 4.793623 4.490189 2.534835 5.324650 5.148739 5.858308 4.803690 5.608168 0.000000 10.322895 4.854551 6.144457 6.897555 8.285040 4.253880 2.809675 5.208804 3.524120 4.980373 2.179722 4.682346 5.507285 1.096320 2.760851 6.503477 7.115300 7.703804 6.561132 8.755525 7.764600 8.105490 8.770589 2.509095 6.201492 3.537487 3.532367 5.698382 5.432160 3.071395 4.605767 4.396608 6.156961 4.713001 5.746829 1.766788 0.000000 11.585634 4.906427 6.835818 7.311703 8.985328 4.812770 3.481944 5.877845 4.021964 5.397751 2.179774 5.468224 6.557781 1.093654 2.728635 7.658654 7.953381 8.711955 7.927039 9.830994 9.141518 8.580656 10.012808 3.705139 6.746533 3.586031 4.351702 6.193036 5.513926 2.495179 5.709253 5.038918 7.162017 5.950785 5.834574 1.764066 1.766671 0.000000 10.611329 4.009239 5.490625 5.909197 7.435289 4.191417 3.531552 5.658550 4.740468 5.719786 2.167875 4.343289 6.514363 2.669895 1.094008 7.264017 6.515411 8.125392 7.484611 9.053501 8.483481 7.055377 9.205340 3.827312 6.295008 4.645964 5.372646 6.740961 5.706198 2.506843 4.837486 3.540982 7.370390 6.117074 4.709986 3.692095 3.001310 2.434092 0.000000 9.191614 2.601442 3.842569 4.165806 5.745369 2.910034 2.919242 4.458266 4.292920 4.857760 2.181564 2.892440 5.432874 3.462219 1.089911 6.006443 4.918940 6.684864 6.351433 7.557839 7.267724 5.300530 7.811670 3.370465 4.906075 4.478782 5.081675 5.938688 4.806565 2.436433 3.641117 2.084943 6.360003 5.275185 3.119983 4.336370 3.797695 3.695054 1.761735 0.000000 9.089917 3.791862 4.409762 5.180858 6.368040 3.414686 2.851738 4.865871 4.335802 5.277827 2.186774 3.136765 5.394513 2.820414 1.096543 5.943941 5.274123 6.910924 5.949972 7.738578 6.891416 6.254767 7.718415 2.713478 5.579913 4.637638 4.782677 6.255545 5.556024 3.061085 3.354773 2.346643 6.352000 4.902667 4.418518 3.830223 2.631623 3.163906 1.762036 1.782672 0.000000 4.057879 5.015962 2.134724 3.231690 2.146916 4.250252 5.317047 4.646685 6.402764 6.140801 6.205134 2.862372 4.423041 7.325795 5.764882 3.429561 1.078203 3.588055 3.097939 3.458624 2.946654 3.150732 3.130383 5.021770 4.605827 7.341909 6.707082 6.771224 6.613470 6.791113 2.604320 3.256046 5.378659 4.661809 4.675281 7.896916 7.074222 8.101282 6.738395 5.298174 5.299656 0.000000 4.863926 4.734885 3.601412 3.584300 3.964988 4.109321 5.323272 2.987246 5.324625 4.154639 6.709572 4.208515 2.741562 7.838060 7.189324 2.154715 3.838832 1.084282 3.384799 2.135548 3.867329 3.766228 3.377437 5.479503 2.323796 6.245631 5.593001 4.181124 4.564299 6.872042 4.233404 5.257717 2.828964 3.790874 4.338077 7.864104 7.962292 8.794763 8.251030 6.770535 7.225767 4.323689 0.000000 4.867881 5.611742 4.130662 5.293689 5.251281 4.226343 4.484941 3.981385 5.012435 5.059537 5.789739 3.663946 2.736022 6.333665 6.064886 2.151631 4.130543 3.385089 1.085628 3.865799 2.141540 5.799785 3.379010 3.733066 4.540091 6.077163 4.707984 5.289745 6.003507 6.581551 2.655308 4.408877 3.400427 2.338684 5.775822 6.524145 5.853915 7.350894 7.091554 6.178239 5.494471 3.593260 4.289360 0.000000 2.862146 6.616308 4.470765 4.586703 3.598943 5.973521 7.255102 5.201849 7.545899 6.534620 8.578558 5.483881 4.690738 9.732447 8.739198 3.415612 3.896727 2.155458 3.862188 1.082006 3.396336 4.044721 2.147768 7.203243 4.593584 8.527330 7.742046 6.604065 6.958745 8.872856 5.332596 6.400013 4.901202 5.533223 6.055304 9.908262 9.689939 10.674932 9.805793 8.230704 8.573758 4.120382 2.466859 4.947729 0.000000 2.862709 7.280463 4.918409 6.027470 4.989025 6.065385 6.675410 5.837537 7.337664 7.151276 7.892230 5.090543 4.693399 8.579289 7.853969 3.418547 4.195264 3.865895 2.160246 3.398459 1.082785 5.992674 2.148120 5.994434 6.032753 8.413673 7.136728 7.361327 7.984517 8.661586 4.204115 5.736915 5.255013 4.667030 7.166287 8.892898 8.059717 9.532979 8.866270 7.764472 7.189606 3.358135 4.950062 2.474380 4.286817 0.000000 6.173606 4.660727 3.140138 2.102862 2.151635 4.980767 6.528178 5.099296 7.220927 6.307165 7.221491 4.502178 5.806211 8.719934 6.950244 5.265784 3.138168 4.498868 5.999459 4.581113 6.077000 1.079170 5.412023 6.943893 4.276846 7.874898 7.962908 6.929856 6.132322 7.172591 5.185470 4.896046 6.438224 6.607366 3.721776 9.162421 8.992047 9.338550 7.784559 6.023901 7.145236 4.164567 4.227990 6.795167 4.387382 6.902610 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715656 0.1457107 0.1332821 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.78D-07 NBFU= 657 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= 675 674 674 674 675 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37519948510 -1400.37519949 1 1.395140809826e+03 -7.677730985854e+03 2.682839964206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.61% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.58D+02 6.29D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 7.67D+01 1.31D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 5.63D-01 5.42D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 2.35D-03 3.75D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 5.43D-06 1.82D-04. 121 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 9.06D-09 7.86D-06. 35 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 1.19D-11 2.27D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 1.45D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 864 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.042 -21.764 199.380 6.603 7.633 209.819 406.844 -37.859 301.403 20.227 31.946 363.504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT153145.900S Mon Aug 30 14:02:11 2021 7.67636622e-01 -9.23817339e-01 -2.91153078e-01 3.01042389e+02 -2.17641290e+01 1.99380427e+02 6.60316812e+00 7.63295606e+00 2.09819319e+02 -6.6490 -3.5522 -0.0020 -0.0012 -0.0012 3.4999 24.1697 33.8457 59.1709 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF4/opt- #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 ipconazole_RRR CONF4 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 45 46 47 35 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 681 A 658 A 658 1037 681 89 89 2199.4392253423 47 47 47 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 -0.0642130056 0.000000 8.273526 0.000000 5.579529 2.972327 0.000000 6.213857 2.764693 1.360128 0.000000 4.519448 4.900804 2.196525 2.256392 0.000000 7.372311 1.429345 2.517783 2.914770 4.655379 0.000000 8.423665 2.401962 3.899215 4.444926 6.084522 1.563064 0.000000 6.942046 2.435254 3.101430 3.320903 4.889342 1.562030 2.460221 0.000000 9.003530 3.099394 4.923468 5.262702 7.005132 2.468995 1.564134 2.427219 0.000000 8.376604 2.835854 4.511594 4.571938 6.357588 2.384707 2.486200 1.536886 1.541044 0.000000 9.673099 2.809688 4.741171 5.171418 6.911783 2.654840 1.548009 3.851233 2.574670 3.667035 0.000000 6.415254 2.430248 1.468487 2.476999 3.624524 1.539879 2.578580 2.612160 3.813743 3.813642 3.423062 0.000000 6.071059 3.848737 3.572588 4.170361 5.115366 2.639378 3.162941 1.550259 3.086631 2.528466 4.703969 3.100536 0.000000 10.650399 4.301213 6.093847 6.646233 8.276063 3.971165 2.522568 4.933667 3.063574 4.496303 1.538759 4.683813 5.510008 0.000000 9.573541 3.163184 4.485826 4.990277 6.507142 3.154641 2.600367 4.644554 3.967927 4.857879 1.533936 3.273912 5.459536 2.503865 0.000000 4.558349 4.595940 3.208675 3.952008 4.204699 3.429564 4.265110 2.620385 4.517237 3.918596 5.733249 3.230496 1.512952 6.634636 6.172502 0.000000 4.514865 4.318213 1.347901 2.203983 1.323257 3.783164 5.068511 4.173575 6.098884 5.668964 5.933322 2.538368 4.263764 7.204511 5.538879 3.418509 0.000000 4.019404 4.983291 3.347402 3.712122 3.683346 4.118377 5.250179 3.187906 5.440284 4.514245 6.666838 3.904583 2.536208 7.727089 7.038066 1.399936 3.342233 0.000000 4.020267 5.464931 3.667114 4.712923 4.487388 4.180956 4.790729 3.745316 5.272017 5.004142 6.163539 3.579437 2.534150 6.911615 6.415063 1.397620 3.524412 2.396807 0.000000 2.728424 6.073814 3.897720 4.289667 3.466897 5.252419 6.427765 4.514910 6.763061 5.891442 7.786584 4.718732 3.821544 8.864037 7.971958 2.434175 3.385126 1.390529 2.780254 0.000000 2.726401 6.483988 4.183462 5.192522 4.322228 5.307707 6.060264 4.932799 6.632085 6.282698 7.361869 4.456839 3.824391 8.161556 7.428331 2.436926 3.571541 2.783136 1.394714 2.419237 0.000000 5.606371 4.080596 2.100848 1.324833 1.356484 4.176688 5.705984 4.398982 6.508763 5.725244 6.456983 3.516073 5.002876 7.918323 6.162264 4.422286 2.095165 3.843030 5.058105 3.998667 5.191093 0.000000 1.757666 6.735376 4.272464 4.991368 3.812037 5.750446 6.763345 5.230943 7.264841 6.642964 8.082368 4.945827 4.313399 9.045184 8.135974 2.800754 3.490806 2.400281 2.399766 1.392094 1.389941 4.693064 0.000000 8.025442 3.299543 4.028444 4.861099 6.158758 2.160114 1.097667 2.906935 2.184562 3.174983 2.146083 2.614285 3.070036 2.674551 2.887014 4.017513 4.999577 5.195408 4.241047 6.275995 5.509832 6.019867 6.396657 0.000000 6.670030 2.585641 2.946939 2.782535 4.381403 2.178839 3.404300 1.092153 3.385304 2.190028 4.652585 2.981390 2.171165 5.865817 5.296539 2.769973 3.946773 2.818457 4.053898 4.095288 5.038397 3.723191 5.040203 3.919104 0.000000 10.067547 3.465619 5.742119 5.947172 7.842901 3.227011 2.207937 3.341636 1.091223 2.183798 2.569303 4.625586 4.151445 2.814074 4.083844 5.588722 6.983453 6.450393 6.359831 7.786869 7.716245 7.235010 8.332390 2.947356 4.173809 0.000000 9.010042 4.094336 5.504113 6.009793 7.541695 3.220791 2.200832 2.959052 1.093051 2.186365 3.249739 4.351875 3.071930 3.327543 4.613880 4.517350 6.553114 5.589186 5.114460 6.886702 6.508150 7.193335 7.268298 2.309736 3.985373 1.751863 0.000000 8.526136 3.891141 5.299117 5.352967 6.986120 3.380164 3.417648 2.202644 2.210352 1.092881 4.634438 4.701108 2.681501 5.268426 5.890386 4.078374 6.345321 4.606501 5.206362 5.993511 6.474011 6.396692 6.793309 3.930604 2.684835 2.752521 2.416623 0.000000 8.998496 2.563593 4.756056 4.524338 6.530381 2.702850 2.968182 2.157034 2.168928 1.090630 3.803534 4.199190 3.455120 4.763650 4.943646 4.709877 5.994777 5.092165 5.867348 6.439021 7.078213 5.695701 7.308680 3.876024 2.411754 2.367997 3.035584 1.766183 0.000000 10.234563 2.572981 5.079082 5.226420 7.190991 2.921613 2.137505 3.994602 2.707057 3.565836 1.095024 3.945116 5.110736 2.156615 2.133960 6.216182 6.362901 6.996942 6.836576 8.171548 8.039040 6.539002 8.627005 3.026969 4.645827 2.382059 3.590100 4.546191 3.390762 0.000000 5.900419 3.374292 2.064571 3.298432 3.938015 2.177564 2.812211 2.876218 3.971689 4.103792 3.833706 1.089602 2.789629 4.833342 3.768132 2.740968 2.680886 3.688415 2.738676 4.426612 3.671279 4.141334 4.406842 2.418207 3.409520 4.901889 4.239554 4.843768 4.721866 4.548496 0.000000 7.128878 2.652562 2.079093 2.950838 4.047647 2.158554 2.820400 3.534724 4.277413 4.530302 3.157117 1.087760 4.116972 4.416707 2.545817 4.278705 3.001344 4.952080 4.459506 5.666067 5.242862 3.948375 5.784274 2.857378 3.922281 4.926145 4.868715 5.504271 4.797655 3.728509 1.767743 0.000000 6.469248 4.568559 4.546816 4.975237 5.921508 3.510701 3.891065 2.139639 3.375544 2.604182 5.422830 4.164230 1.096018 6.105157 6.350419 2.116667 5.197911 2.834743 3.169573 4.129153 4.371069 5.744675 4.742924 3.868747 2.575770 4.352496 3.198373 2.290902 3.541080 5.725285 3.883127 5.177433 0.000000 6.511700 4.150913 4.006508 4.815102 5.722223 2.792189 2.796364 2.180826 2.814282 2.833264 4.306064 3.179336 1.093865 4.870664 5.096003 2.137531 4.689571 3.421765 2.596620 4.571276 3.989898 5.720479 4.784262 2.386314 3.068679 3.894424 2.528833 3.039713 3.862782 4.893059 2.636797 4.045617 1.742519 0.000000 7.833625 0.972341 2.543445 1.959629 4.192826 1.948415 3.249206 2.667563 3.913052 3.355861 3.735666 2.527593 4.047139 5.245794 3.872372 4.530440 3.829254 4.656835 5.456111 5.635006 6.322899 3.228988 6.386471 4.033323 2.427077 4.348307 4.865632 4.315417 3.028630 3.507893 3.544203 2.832654 4.764195 4.541308 0.000000 10.965887 4.641389 6.606322 7.098322 8.802363 4.274032 2.758386 4.924608 2.694406 4.191037 2.203412 5.222936 5.446605 1.092194 3.478391 6.725825 7.751829 7.824119 7.101675 9.043241 8.425166 8.392022 9.298076 2.973499 5.889960 2.233721 2.788817 4.793623 4.490189 2.534835 5.324650 5.148739 5.858308 4.803690 5.608168 0.000000 10.322895 4.854551 6.144457 6.897555 8.285040 4.253880 2.809675 5.208804 3.524120 4.980373 2.179722 4.682346 5.507285 1.096320 2.760851 6.503477 7.115300 7.703804 6.561132 8.755525 7.764600 8.105490 8.770589 2.509095 6.201492 3.537487 3.532367 5.698382 5.432160 3.071395 4.605767 4.396608 6.156961 4.713001 5.746829 1.766788 0.000000 11.585634 4.906427 6.835818 7.311703 8.985328 4.812770 3.481944 5.877845 4.021964 5.397751 2.179774 5.468224 6.557781 1.093654 2.728635 7.658654 7.953381 8.711955 7.927039 9.830994 9.141518 8.580656 10.012808 3.705139 6.746533 3.586031 4.351702 6.193036 5.513926 2.495179 5.709253 5.038918 7.162017 5.950785 5.834574 1.764066 1.766671 0.000000 10.611329 4.009239 5.490625 5.909197 7.435289 4.191417 3.531552 5.658550 4.740468 5.719786 2.167875 4.343289 6.514363 2.669895 1.094008 7.264017 6.515411 8.125392 7.484611 9.053501 8.483481 7.055377 9.205340 3.827312 6.295008 4.645964 5.372646 6.740961 5.706198 2.506843 4.837486 3.540982 7.370390 6.117074 4.709986 3.692095 3.001310 2.434092 0.000000 9.191614 2.601442 3.842569 4.165806 5.745369 2.910034 2.919242 4.458266 4.292920 4.857760 2.181564 2.892440 5.432874 3.462219 1.089911 6.006443 4.918940 6.684864 6.351433 7.557839 7.267724 5.300530 7.811670 3.370465 4.906075 4.478782 5.081675 5.938688 4.806565 2.436433 3.641117 2.084943 6.360003 5.275185 3.119983 4.336370 3.797695 3.695054 1.761735 0.000000 9.089917 3.791862 4.409762 5.180858 6.368040 3.414686 2.851738 4.865871 4.335802 5.277827 2.186774 3.136765 5.394513 2.820414 1.096543 5.943941 5.274123 6.910924 5.949972 7.738578 6.891416 6.254767 7.718415 2.713478 5.579913 4.637638 4.782677 6.255545 5.556024 3.061085 3.354773 2.346643 6.352000 4.902667 4.418518 3.830223 2.631623 3.163906 1.762036 1.782672 0.000000 4.057879 5.015962 2.134724 3.231690 2.146916 4.250252 5.317047 4.646685 6.402764 6.140801 6.205134 2.862372 4.423041 7.325795 5.764882 3.429561 1.078203 3.588055 3.097939 3.458624 2.946654 3.150732 3.130383 5.021770 4.605827 7.341909 6.707082 6.771224 6.613470 6.791113 2.604320 3.256046 5.378659 4.661809 4.675281 7.896916 7.074222 8.101282 6.738395 5.298174 5.299656 0.000000 4.863926 4.734885 3.601412 3.584300 3.964988 4.109321 5.323272 2.987246 5.324625 4.154639 6.709572 4.208515 2.741562 7.838060 7.189324 2.154715 3.838832 1.084282 3.384799 2.135548 3.867329 3.766228 3.377437 5.479503 2.323796 6.245631 5.593001 4.181124 4.564299 6.872042 4.233404 5.257717 2.828964 3.790874 4.338077 7.864104 7.962292 8.794763 8.251030 6.770535 7.225767 4.323689 0.000000 4.867881 5.611742 4.130662 5.293689 5.251281 4.226343 4.484941 3.981385 5.012435 5.059537 5.789739 3.663946 2.736022 6.333665 6.064886 2.151631 4.130543 3.385089 1.085628 3.865799 2.141540 5.799785 3.379010 3.733066 4.540091 6.077163 4.707984 5.289745 6.003507 6.581551 2.655308 4.408877 3.400427 2.338684 5.775822 6.524145 5.853915 7.350894 7.091554 6.178239 5.494471 3.593260 4.289360 0.000000 2.862146 6.616308 4.470765 4.586703 3.598943 5.973521 7.255102 5.201849 7.545899 6.534620 8.578558 5.483881 4.690738 9.732447 8.739198 3.415612 3.896727 2.155458 3.862188 1.082006 3.396336 4.044721 2.147768 7.203243 4.593584 8.527330 7.742046 6.604065 6.958745 8.872856 5.332596 6.400013 4.901202 5.533223 6.055304 9.908262 9.689939 10.674932 9.805793 8.230704 8.573758 4.120382 2.466859 4.947729 0.000000 2.862709 7.280463 4.918409 6.027470 4.989025 6.065385 6.675410 5.837537 7.337664 7.151276 7.892230 5.090543 4.693399 8.579289 7.853969 3.418547 4.195264 3.865895 2.160246 3.398459 1.082785 5.992674 2.148120 5.994434 6.032753 8.413673 7.136728 7.361327 7.984517 8.661586 4.204115 5.736915 5.255013 4.667030 7.166287 8.892898 8.059717 9.532979 8.866270 7.764472 7.189606 3.358135 4.950062 2.474380 4.286817 0.000000 6.173606 4.660727 3.140138 2.102862 2.151635 4.980767 6.528178 5.099296 7.220927 6.307165 7.221491 4.502178 5.806211 8.719934 6.950244 5.265784 3.138168 4.498868 5.999459 4.581113 6.077000 1.079170 5.412023 6.943893 4.276846 7.874898 7.962908 6.929856 6.132322 7.172591 5.185470 4.896046 6.438224 6.607366 3.721776 9.162421 8.992047 9.338550 7.784559 6.023901 7.145236 4.164567 4.227990 6.795167 4.387382 6.902610 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715656 0.1457107 0.1332821 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.78D-07 NBFU= 657 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37519948507 -1400.37519949 1 1.395140809985e+03 -7.677730985753e+03 2.682839963946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT981.100S Mon Aug 30 14:02:54 2021 GINC-DEPAZ05 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3751995 RMSD=5.043e-09 Dipole=0.0789608,-1.2262905,0.132104 Quadrupole=-5.0782145,-3.0627439,8.1409584,-4.6483558,-2.9935868,-5.3408401 PG=C01 [X(C18H24Cl1N3O1)] 0 4.0417707491 3.2070791789 1.47869462 0 -2.6872857282 -0.7450039392 -1.2694076615 0 -1.0047003954 1.1458688375 0.2888711218 0 -1.5402971108 1.7294813239 -0.8167875143 0 -0.3349001728 3.2368244493 0.3520744245 0 -1.5353359253 -1.1720028016 -0.5388528222 0 -1.8002612306 -2.6507251651 -0.1071537568 0 -0.3247579602 -1.2798785031 -1.520077991 0 -1.2746265954 -3.50346661 -1.3084262698 0 -0.7428374088 -2.5023776357 -2.3523791223 0 -3.2541463799 -3.0276478124 0.2676518399 0 -1.3067968621 -0.2408164761 0.6660902887 0 1.0587093501 -1.5315785542 -0.8674148883 0 -3.2967547491 -4.4794644071 0.7757787856 0 -3.9163275439 -2.1118632039 1.3048665609 0 1.7817534985 -0.3416229041 -0.2756083441 0 -0.2975564883 2.0681640631 0.971627971 0 2.0457989194 0.7979199642 -1.0447265728 0 2.2507956112 -0.3654763098 1.0407397315 0 2.7362079564 1.88437143 -0.5188662008 0 2.9486640302 0.7117305794 1.5864805225 0 -1.104008409 2.9777282328 -0.7348440404 0 3.1810788197 1.833417216 0.7992459142 0 -1.1761833185 -2.8496198913 0.7736647917 0 -0.2769208644 -0.3742178842 -2.1285913644 0 -2.0673368219 -4.1234197027 -1.7303688076 0 -0.4855169238 -4.1847750974 -0.9799661766 0 0.0779365671 -2.9052102261 -2.9510823956 0 -1.5459158325 -2.2153358841 -3.0321920961 0 -3.8439338889 -2.958984168 -0.6524097922 0 -0.4690749533 -0.5906946603 1.2686189977 0 -2.1998990595 -0.2317733526 1.2869836214 0 1.7030154465 -1.9503966389 -1.6488987833 0 0.9757862307 -2.3142560077 -0.107757498 0 -2.5496688408 0.1914711929 -1.4919462814 0 -2.8700820864 -5.1875646631 0.0620336013 0 -2.7371427883 -4.5745179661 1.7137113318 0 -4.3268776631 -4.7890098185 0.9735327454 0 -4.9027984937 -2.5013389222 1.5732647849 0 -4.056224429 -1.1043727066 0.9133343052 0 -3.3271453682 -2.0620489629 2.2283327783 0 0.24198837 1.8397480702 1.8767460516 0 1.6993345211 0.8468982141 -2.0709969446 0 2.0756473674 -1.2425441983 1.6560965712 0 2.9172137516 2.7680718768 -1.116401039 0 3.3078993622 0.6807362929 2.6074667954 0 -1.3510398978 3.7149392946 -1.4832450148 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF4/opt- #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 ipconazole_RRR CONF4 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 45 46 47 35 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 681 A 658 A 658 1037 681 89 89 2199.4392253423 47 47 47 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 -0.0642130056 0.000000 8.273526 0.000000 5.579529 2.972327 0.000000 6.213857 2.764693 1.360128 0.000000 4.519448 4.900804 2.196525 2.256392 0.000000 7.372311 1.429345 2.517783 2.914770 4.655379 0.000000 8.423665 2.401962 3.899215 4.444926 6.084522 1.563064 0.000000 6.942046 2.435254 3.101430 3.320903 4.889342 1.562030 2.460221 0.000000 9.003530 3.099394 4.923468 5.262702 7.005132 2.468995 1.564134 2.427219 0.000000 8.376604 2.835854 4.511594 4.571938 6.357588 2.384707 2.486200 1.536886 1.541044 0.000000 9.673099 2.809688 4.741171 5.171418 6.911783 2.654840 1.548009 3.851233 2.574670 3.667035 0.000000 6.415254 2.430248 1.468487 2.476999 3.624524 1.539879 2.578580 2.612160 3.813743 3.813642 3.423062 0.000000 6.071059 3.848737 3.572588 4.170361 5.115366 2.639378 3.162941 1.550259 3.086631 2.528466 4.703969 3.100536 0.000000 10.650399 4.301213 6.093847 6.646233 8.276063 3.971165 2.522568 4.933667 3.063574 4.496303 1.538759 4.683813 5.510008 0.000000 9.573541 3.163184 4.485826 4.990277 6.507142 3.154641 2.600367 4.644554 3.967927 4.857879 1.533936 3.273912 5.459536 2.503865 0.000000 4.558349 4.595940 3.208675 3.952008 4.204699 3.429564 4.265110 2.620385 4.517237 3.918596 5.733249 3.230496 1.512952 6.634636 6.172502 0.000000 4.514865 4.318213 1.347901 2.203983 1.323257 3.783164 5.068511 4.173575 6.098884 5.668964 5.933322 2.538368 4.263764 7.204511 5.538879 3.418509 0.000000 4.019404 4.983291 3.347402 3.712122 3.683346 4.118377 5.250179 3.187906 5.440284 4.514245 6.666838 3.904583 2.536208 7.727089 7.038066 1.399936 3.342233 0.000000 4.020267 5.464931 3.667114 4.712923 4.487388 4.180956 4.790729 3.745316 5.272017 5.004142 6.163539 3.579437 2.534150 6.911615 6.415063 1.397620 3.524412 2.396807 0.000000 2.728424 6.073814 3.897720 4.289667 3.466897 5.252419 6.427765 4.514910 6.763061 5.891442 7.786584 4.718732 3.821544 8.864037 7.971958 2.434175 3.385126 1.390529 2.780254 0.000000 2.726401 6.483988 4.183462 5.192522 4.322228 5.307707 6.060264 4.932799 6.632085 6.282698 7.361869 4.456839 3.824391 8.161556 7.428331 2.436926 3.571541 2.783136 1.394714 2.419237 0.000000 5.606371 4.080596 2.100848 1.324833 1.356484 4.176688 5.705984 4.398982 6.508763 5.725244 6.456983 3.516073 5.002876 7.918323 6.162264 4.422286 2.095165 3.843030 5.058105 3.998667 5.191093 0.000000 1.757666 6.735376 4.272464 4.991368 3.812037 5.750446 6.763345 5.230943 7.264841 6.642964 8.082368 4.945827 4.313399 9.045184 8.135974 2.800754 3.490806 2.400281 2.399766 1.392094 1.389941 4.693064 0.000000 8.025442 3.299543 4.028444 4.861099 6.158758 2.160114 1.097667 2.906935 2.184562 3.174983 2.146083 2.614285 3.070036 2.674551 2.887014 4.017513 4.999577 5.195408 4.241047 6.275995 5.509832 6.019867 6.396657 0.000000 6.670030 2.585641 2.946939 2.782535 4.381403 2.178839 3.404300 1.092153 3.385304 2.190028 4.652585 2.981390 2.171165 5.865817 5.296539 2.769973 3.946773 2.818457 4.053898 4.095288 5.038397 3.723191 5.040203 3.919104 0.000000 10.067547 3.465619 5.742119 5.947172 7.842901 3.227011 2.207937 3.341636 1.091223 2.183798 2.569303 4.625586 4.151445 2.814074 4.083844 5.588722 6.983453 6.450393 6.359831 7.786869 7.716245 7.235010 8.332390 2.947356 4.173809 0.000000 9.010042 4.094336 5.504113 6.009793 7.541695 3.220791 2.200832 2.959052 1.093051 2.186365 3.249739 4.351875 3.071930 3.327543 4.613880 4.517350 6.553114 5.589186 5.114460 6.886702 6.508150 7.193335 7.268298 2.309736 3.985373 1.751863 0.000000 8.526136 3.891141 5.299117 5.352967 6.986120 3.380164 3.417648 2.202644 2.210352 1.092881 4.634438 4.701108 2.681501 5.268426 5.890386 4.078374 6.345321 4.606501 5.206362 5.993511 6.474011 6.396692 6.793309 3.930604 2.684835 2.752521 2.416623 0.000000 8.998496 2.563593 4.756056 4.524338 6.530381 2.702850 2.968182 2.157034 2.168928 1.090630 3.803534 4.199190 3.455120 4.763650 4.943646 4.709877 5.994777 5.092165 5.867348 6.439021 7.078213 5.695701 7.308680 3.876024 2.411754 2.367997 3.035584 1.766183 0.000000 10.234563 2.572981 5.079082 5.226420 7.190991 2.921613 2.137505 3.994602 2.707057 3.565836 1.095024 3.945116 5.110736 2.156615 2.133960 6.216182 6.362901 6.996942 6.836576 8.171548 8.039040 6.539002 8.627005 3.026969 4.645827 2.382059 3.590100 4.546191 3.390762 0.000000 5.900419 3.374292 2.064571 3.298432 3.938015 2.177564 2.812211 2.876218 3.971689 4.103792 3.833706 1.089602 2.789629 4.833342 3.768132 2.740968 2.680886 3.688415 2.738676 4.426612 3.671279 4.141334 4.406842 2.418207 3.409520 4.901889 4.239554 4.843768 4.721866 4.548496 0.000000 7.128878 2.652562 2.079093 2.950838 4.047647 2.158554 2.820400 3.534724 4.277413 4.530302 3.157117 1.087760 4.116972 4.416707 2.545817 4.278705 3.001344 4.952080 4.459506 5.666067 5.242862 3.948375 5.784274 2.857378 3.922281 4.926145 4.868715 5.504271 4.797655 3.728509 1.767743 0.000000 6.469248 4.568559 4.546816 4.975237 5.921508 3.510701 3.891065 2.139639 3.375544 2.604182 5.422830 4.164230 1.096018 6.105157 6.350419 2.116667 5.197911 2.834743 3.169573 4.129153 4.371069 5.744675 4.742924 3.868747 2.575770 4.352496 3.198373 2.290902 3.541080 5.725285 3.883127 5.177433 0.000000 6.511700 4.150913 4.006508 4.815102 5.722223 2.792189 2.796364 2.180826 2.814282 2.833264 4.306064 3.179336 1.093865 4.870664 5.096003 2.137531 4.689571 3.421765 2.596620 4.571276 3.989898 5.720479 4.784262 2.386314 3.068679 3.894424 2.528833 3.039713 3.862782 4.893059 2.636797 4.045617 1.742519 0.000000 7.833625 0.972341 2.543445 1.959629 4.192826 1.948415 3.249206 2.667563 3.913052 3.355861 3.735666 2.527593 4.047139 5.245794 3.872372 4.530440 3.829254 4.656835 5.456111 5.635006 6.322899 3.228988 6.386471 4.033323 2.427077 4.348307 4.865632 4.315417 3.028630 3.507893 3.544203 2.832654 4.764195 4.541308 0.000000 10.965887 4.641389 6.606322 7.098322 8.802363 4.274032 2.758386 4.924608 2.694406 4.191037 2.203412 5.222936 5.446605 1.092194 3.478391 6.725825 7.751829 7.824119 7.101675 9.043241 8.425166 8.392022 9.298076 2.973499 5.889960 2.233721 2.788817 4.793623 4.490189 2.534835 5.324650 5.148739 5.858308 4.803690 5.608168 0.000000 10.322895 4.854551 6.144457 6.897555 8.285040 4.253880 2.809675 5.208804 3.524120 4.980373 2.179722 4.682346 5.507285 1.096320 2.760851 6.503477 7.115300 7.703804 6.561132 8.755525 7.764600 8.105490 8.770589 2.509095 6.201492 3.537487 3.532367 5.698382 5.432160 3.071395 4.605767 4.396608 6.156961 4.713001 5.746829 1.766788 0.000000 11.585634 4.906427 6.835818 7.311703 8.985328 4.812770 3.481944 5.877845 4.021964 5.397751 2.179774 5.468224 6.557781 1.093654 2.728635 7.658654 7.953381 8.711955 7.927039 9.830994 9.141518 8.580656 10.012808 3.705139 6.746533 3.586031 4.351702 6.193036 5.513926 2.495179 5.709253 5.038918 7.162017 5.950785 5.834574 1.764066 1.766671 0.000000 10.611329 4.009239 5.490625 5.909197 7.435289 4.191417 3.531552 5.658550 4.740468 5.719786 2.167875 4.343289 6.514363 2.669895 1.094008 7.264017 6.515411 8.125392 7.484611 9.053501 8.483481 7.055377 9.205340 3.827312 6.295008 4.645964 5.372646 6.740961 5.706198 2.506843 4.837486 3.540982 7.370390 6.117074 4.709986 3.692095 3.001310 2.434092 0.000000 9.191614 2.601442 3.842569 4.165806 5.745369 2.910034 2.919242 4.458266 4.292920 4.857760 2.181564 2.892440 5.432874 3.462219 1.089911 6.006443 4.918940 6.684864 6.351433 7.557839 7.267724 5.300530 7.811670 3.370465 4.906075 4.478782 5.081675 5.938688 4.806565 2.436433 3.641117 2.084943 6.360003 5.275185 3.119983 4.336370 3.797695 3.695054 1.761735 0.000000 9.089917 3.791862 4.409762 5.180858 6.368040 3.414686 2.851738 4.865871 4.335802 5.277827 2.186774 3.136765 5.394513 2.820414 1.096543 5.943941 5.274123 6.910924 5.949972 7.738578 6.891416 6.254767 7.718415 2.713478 5.579913 4.637638 4.782677 6.255545 5.556024 3.061085 3.354773 2.346643 6.352000 4.902667 4.418518 3.830223 2.631623 3.163906 1.762036 1.782672 0.000000 4.057879 5.015962 2.134724 3.231690 2.146916 4.250252 5.317047 4.646685 6.402764 6.140801 6.205134 2.862372 4.423041 7.325795 5.764882 3.429561 1.078203 3.588055 3.097939 3.458624 2.946654 3.150732 3.130383 5.021770 4.605827 7.341909 6.707082 6.771224 6.613470 6.791113 2.604320 3.256046 5.378659 4.661809 4.675281 7.896916 7.074222 8.101282 6.738395 5.298174 5.299656 0.000000 4.863926 4.734885 3.601412 3.584300 3.964988 4.109321 5.323272 2.987246 5.324625 4.154639 6.709572 4.208515 2.741562 7.838060 7.189324 2.154715 3.838832 1.084282 3.384799 2.135548 3.867329 3.766228 3.377437 5.479503 2.323796 6.245631 5.593001 4.181124 4.564299 6.872042 4.233404 5.257717 2.828964 3.790874 4.338077 7.864104 7.962292 8.794763 8.251030 6.770535 7.225767 4.323689 0.000000 4.867881 5.611742 4.130662 5.293689 5.251281 4.226343 4.484941 3.981385 5.012435 5.059537 5.789739 3.663946 2.736022 6.333665 6.064886 2.151631 4.130543 3.385089 1.085628 3.865799 2.141540 5.799785 3.379010 3.733066 4.540091 6.077163 4.707984 5.289745 6.003507 6.581551 2.655308 4.408877 3.400427 2.338684 5.775822 6.524145 5.853915 7.350894 7.091554 6.178239 5.494471 3.593260 4.289360 0.000000 2.862146 6.616308 4.470765 4.586703 3.598943 5.973521 7.255102 5.201849 7.545899 6.534620 8.578558 5.483881 4.690738 9.732447 8.739198 3.415612 3.896727 2.155458 3.862188 1.082006 3.396336 4.044721 2.147768 7.203243 4.593584 8.527330 7.742046 6.604065 6.958745 8.872856 5.332596 6.400013 4.901202 5.533223 6.055304 9.908262 9.689939 10.674932 9.805793 8.230704 8.573758 4.120382 2.466859 4.947729 0.000000 2.862709 7.280463 4.918409 6.027470 4.989025 6.065385 6.675410 5.837537 7.337664 7.151276 7.892230 5.090543 4.693399 8.579289 7.853969 3.418547 4.195264 3.865895 2.160246 3.398459 1.082785 5.992674 2.148120 5.994434 6.032753 8.413673 7.136728 7.361327 7.984517 8.661586 4.204115 5.736915 5.255013 4.667030 7.166287 8.892898 8.059717 9.532979 8.866270 7.764472 7.189606 3.358135 4.950062 2.474380 4.286817 0.000000 6.173606 4.660727 3.140138 2.102862 2.151635 4.980767 6.528178 5.099296 7.220927 6.307165 7.221491 4.502178 5.806211 8.719934 6.950244 5.265784 3.138168 4.498868 5.999459 4.581113 6.077000 1.079170 5.412023 6.943893 4.276846 7.874898 7.962908 6.929856 6.132322 7.172591 5.185470 4.896046 6.438224 6.607366 3.721776 9.162421 8.992047 9.338550 7.784559 6.023901 7.145236 4.164567 4.227990 6.795167 4.387382 6.902610 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715656 0.1457107 0.1332821 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.78D-07 NBFU= 657 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.37519948506 -1400.37519949 1 1.395140809985e+03 -7.677730985753e+03 2.682839963946e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9847 248.73 0.0077 0.000 86 91 -0.11355 87 90 -0.12774 87 91 0.26940 89 90 0.57849 89 91 0.21839 -1400.19201558 2 Singlet-A 5.4869 225.96 0.1589 0.000 87 90 -0.21857 88 90 -0.10263 89 90 -0.25922 89 91 0.59872 3 Singlet-A 5.6336 220.08 0.0039 0.000 89 92 0.69189 89 93 -0.10867 4 Singlet-A 5.7473 215.73 0.0005 0.000 89 93 0.64615 89 94 0.18421 89 95 0.10289 5 Singlet-A 5.8071 213.51 0.0000 0.000 86 90 -0.19489 87 90 -0.27995 88 90 0.61540 6 Singlet-A 5.9277 209.16 0.0036 0.000 86 91 -0.14313 87 91 -0.23493 88 91 0.64218 7 Singlet-A 5.9495 208.40 0.0136 0.000 86 90 0.57123 87 90 0.25897 88 90 0.28776 8 Singlet-A 6.0604 204.58 0.0124 0.000 85 91 0.10815 85 92 0.20402 86 91 0.47882 87 91 0.33273 88 91 0.19989 88 92 0.15950 9 Singlet-A 6.0778 204.00 0.0011 0.000 85 90 0.10471 85 91 0.18902 85 92 0.53452 85 93 -0.15465 86 91 -0.26424 87 92 0.18311 10 Singlet-A 6.1544 201.46 0.0017 0.000 89 93 -0.22712 89 94 0.51900 89 97 -0.36590 PT53477.800S Mon Aug 30 14:40:05 2021 GINC-DEPAZ05 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3751995 RMSD=4.756e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 4.0417707491 3.2070791789 1.47869462 0 -2.6872857282 -0.7450039392 -1.2694076615 0 -1.0047003954 1.1458688375 0.2888711218 0 -1.5402971108 1.7294813239 -0.8167875143 0 -0.3349001728 3.2368244493 0.3520744245 0 -1.5353359253 -1.1720028016 -0.5388528222 0 -1.8002612306 -2.6507251651 -0.1071537568 0 -0.3247579602 -1.2798785031 -1.520077991 0 -1.2746265954 -3.50346661 -1.3084262698 0 -0.7428374088 -2.5023776357 -2.3523791223 0 -3.2541463799 -3.0276478124 0.2676518399 0 -1.3067968621 -0.2408164761 0.6660902887 0 1.0587093501 -1.5315785542 -0.8674148883 0 -3.2967547491 -4.4794644071 0.7757787856 0 -3.9163275439 -2.1118632039 1.3048665609 0 1.7817534985 -0.3416229041 -0.2756083441 0 -0.2975564883 2.0681640631 0.971627971 0 2.0457989194 0.7979199642 -1.0447265728 0 2.2507956112 -0.3654763098 1.0407397315 0 2.7362079564 1.88437143 -0.5188662008 0 2.9486640302 0.7117305794 1.5864805225 0 -1.104008409 2.9777282328 -0.7348440404 0 3.1810788197 1.833417216 0.7992459142 0 -1.1761833185 -2.8496198913 0.7736647917 0 -0.2769208644 -0.3742178842 -2.1285913644 0 -2.0673368219 -4.1234197027 -1.7303688076 0 -0.4855169238 -4.1847750974 -0.9799661766 0 0.0779365671 -2.9052102261 -2.9510823956 0 -1.5459158325 -2.2153358841 -3.0321920961 0 -3.8439338889 -2.958984168 -0.6524097922 0 -0.4690749533 -0.5906946603 1.2686189977 0 -2.1998990595 -0.2317733526 1.2869836214 0 1.7030154465 -1.9503966389 -1.6488987833 0 0.9757862307 -2.3142560077 -0.107757498 0 -2.5496688408 0.1914711929 -1.4919462814 0 -2.8700820864 -5.1875646631 0.0620336013 0 -2.7371427883 -4.5745179661 1.7137113318 0 -4.3268776631 -4.7890098185 0.9735327454 0 -4.9027984937 -2.5013389222 1.5732647849 0 -4.056224429 -1.1043727066 0.9133343052 0 -3.3271453682 -2.0620489629 2.2283327783 0 0.24198837 1.8397480702 1.8767460516 0 1.6993345211 0.8468982141 -2.0709969446 0 2.0756473674 -1.2425441983 1.6560965712 0 2.9172137516 2.7680718768 -1.116401039 0 3.3078993622 0.6807362929 2.6074667954 0 -1.3510398978 3.7149392946 -1.4832450148 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/gas/CONF4/opt- #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 ipconazole_RRR CONF4 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 45 46 47 35 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 1259 A 1121 A 1121 1615 1259 89 89 2199.4392253423 47 47 47 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 -0.0642130056 0.000000 8.273526 0.000000 5.579529 2.972327 0.000000 6.213857 2.764693 1.360128 0.000000 4.519448 4.900804 2.196525 2.256392 0.000000 7.372311 1.429345 2.517783 2.914770 4.655379 0.000000 8.423665 2.401962 3.899215 4.444926 6.084522 1.563064 0.000000 6.942046 2.435254 3.101430 3.320903 4.889342 1.562030 2.460221 0.000000 9.003530 3.099394 4.923468 5.262702 7.005132 2.468995 1.564134 2.427219 0.000000 8.376604 2.835854 4.511594 4.571938 6.357588 2.384707 2.486200 1.536886 1.541044 0.000000 9.673099 2.809688 4.741171 5.171418 6.911783 2.654840 1.548009 3.851233 2.574670 3.667035 0.000000 6.415254 2.430248 1.468487 2.476999 3.624524 1.539879 2.578580 2.612160 3.813743 3.813642 3.423062 0.000000 6.071059 3.848737 3.572588 4.170361 5.115366 2.639378 3.162941 1.550259 3.086631 2.528466 4.703969 3.100536 0.000000 10.650399 4.301213 6.093847 6.646233 8.276063 3.971165 2.522568 4.933667 3.063574 4.496303 1.538759 4.683813 5.510008 0.000000 9.573541 3.163184 4.485826 4.990277 6.507142 3.154641 2.600367 4.644554 3.967927 4.857879 1.533936 3.273912 5.459536 2.503865 0.000000 4.558349 4.595940 3.208675 3.952008 4.204699 3.429564 4.265110 2.620385 4.517237 3.918596 5.733249 3.230496 1.512952 6.634636 6.172502 0.000000 4.514865 4.318213 1.347901 2.203983 1.323257 3.783164 5.068511 4.173575 6.098884 5.668964 5.933322 2.538368 4.263764 7.204511 5.538879 3.418509 0.000000 4.019404 4.983291 3.347402 3.712122 3.683346 4.118377 5.250179 3.187906 5.440284 4.514245 6.666838 3.904583 2.536208 7.727089 7.038066 1.399936 3.342233 0.000000 4.020267 5.464931 3.667114 4.712923 4.487388 4.180956 4.790729 3.745316 5.272017 5.004142 6.163539 3.579437 2.534150 6.911615 6.415063 1.397620 3.524412 2.396807 0.000000 2.728424 6.073814 3.897720 4.289667 3.466897 5.252419 6.427765 4.514910 6.763061 5.891442 7.786584 4.718732 3.821544 8.864037 7.971958 2.434175 3.385126 1.390529 2.780254 0.000000 2.726401 6.483988 4.183462 5.192522 4.322228 5.307707 6.060264 4.932799 6.632085 6.282698 7.361869 4.456839 3.824391 8.161556 7.428331 2.436926 3.571541 2.783136 1.394714 2.419237 0.000000 5.606371 4.080596 2.100848 1.324833 1.356484 4.176688 5.705984 4.398982 6.508763 5.725244 6.456983 3.516073 5.002876 7.918323 6.162264 4.422286 2.095165 3.843030 5.058105 3.998667 5.191093 0.000000 1.757666 6.735376 4.272464 4.991368 3.812037 5.750446 6.763345 5.230943 7.264841 6.642964 8.082368 4.945827 4.313399 9.045184 8.135974 2.800754 3.490806 2.400281 2.399766 1.392094 1.389941 4.693064 0.000000 8.025442 3.299543 4.028444 4.861099 6.158758 2.160114 1.097667 2.906935 2.184562 3.174983 2.146083 2.614285 3.070036 2.674551 2.887014 4.017513 4.999577 5.195408 4.241047 6.275995 5.509832 6.019867 6.396657 0.000000 6.670030 2.585641 2.946939 2.782535 4.381403 2.178839 3.404300 1.092153 3.385304 2.190028 4.652585 2.981390 2.171165 5.865817 5.296539 2.769973 3.946773 2.818457 4.053898 4.095288 5.038397 3.723191 5.040203 3.919104 0.000000 10.067547 3.465619 5.742119 5.947172 7.842901 3.227011 2.207937 3.341636 1.091223 2.183798 2.569303 4.625586 4.151445 2.814074 4.083844 5.588722 6.983453 6.450393 6.359831 7.786869 7.716245 7.235010 8.332390 2.947356 4.173809 0.000000 9.010042 4.094336 5.504113 6.009793 7.541695 3.220791 2.200832 2.959052 1.093051 2.186365 3.249739 4.351875 3.071930 3.327543 4.613880 4.517350 6.553114 5.589186 5.114460 6.886702 6.508150 7.193335 7.268298 2.309736 3.985373 1.751863 0.000000 8.526136 3.891141 5.299117 5.352967 6.986120 3.380164 3.417648 2.202644 2.210352 1.092881 4.634438 4.701108 2.681501 5.268426 5.890386 4.078374 6.345321 4.606501 5.206362 5.993511 6.474011 6.396692 6.793309 3.930604 2.684835 2.752521 2.416623 0.000000 8.998496 2.563593 4.756056 4.524338 6.530381 2.702850 2.968182 2.157034 2.168928 1.090630 3.803534 4.199190 3.455120 4.763650 4.943646 4.709877 5.994777 5.092165 5.867348 6.439021 7.078213 5.695701 7.308680 3.876024 2.411754 2.367997 3.035584 1.766183 0.000000 10.234563 2.572981 5.079082 5.226420 7.190991 2.921613 2.137505 3.994602 2.707057 3.565836 1.095024 3.945116 5.110736 2.156615 2.133960 6.216182 6.362901 6.996942 6.836576 8.171548 8.039040 6.539002 8.627005 3.026969 4.645827 2.382059 3.590100 4.546191 3.390762 0.000000 5.900419 3.374292 2.064571 3.298432 3.938015 2.177564 2.812211 2.876218 3.971689 4.103792 3.833706 1.089602 2.789629 4.833342 3.768132 2.740968 2.680886 3.688415 2.738676 4.426612 3.671279 4.141334 4.406842 2.418207 3.409520 4.901889 4.239554 4.843768 4.721866 4.548496 0.000000 7.128878 2.652562 2.079093 2.950838 4.047647 2.158554 2.820400 3.534724 4.277413 4.530302 3.157117 1.087760 4.116972 4.416707 2.545817 4.278705 3.001344 4.952080 4.459506 5.666067 5.242862 3.948375 5.784274 2.857378 3.922281 4.926145 4.868715 5.504271 4.797655 3.728509 1.767743 0.000000 6.469248 4.568559 4.546816 4.975237 5.921508 3.510701 3.891065 2.139639 3.375544 2.604182 5.422830 4.164230 1.096018 6.105157 6.350419 2.116667 5.197911 2.834743 3.169573 4.129153 4.371069 5.744675 4.742924 3.868747 2.575770 4.352496 3.198373 2.290902 3.541080 5.725285 3.883127 5.177433 0.000000 6.511700 4.150913 4.006508 4.815102 5.722223 2.792189 2.796364 2.180826 2.814282 2.833264 4.306064 3.179336 1.093865 4.870664 5.096003 2.137531 4.689571 3.421765 2.596620 4.571276 3.989898 5.720479 4.784262 2.386314 3.068679 3.894424 2.528833 3.039713 3.862782 4.893059 2.636797 4.045617 1.742519 0.000000 7.833625 0.972341 2.543445 1.959629 4.192826 1.948415 3.249206 2.667563 3.913052 3.355861 3.735666 2.527593 4.047139 5.245794 3.872372 4.530440 3.829254 4.656835 5.456111 5.635006 6.322899 3.228988 6.386471 4.033323 2.427077 4.348307 4.865632 4.315417 3.028630 3.507893 3.544203 2.832654 4.764195 4.541308 0.000000 10.965887 4.641389 6.606322 7.098322 8.802363 4.274032 2.758386 4.924608 2.694406 4.191037 2.203412 5.222936 5.446605 1.092194 3.478391 6.725825 7.751829 7.824119 7.101675 9.043241 8.425166 8.392022 9.298076 2.973499 5.889960 2.233721 2.788817 4.793623 4.490189 2.534835 5.324650 5.148739 5.858308 4.803690 5.608168 0.000000 10.322895 4.854551 6.144457 6.897555 8.285040 4.253880 2.809675 5.208804 3.524120 4.980373 2.179722 4.682346 5.507285 1.096320 2.760851 6.503477 7.115300 7.703804 6.561132 8.755525 7.764600 8.105490 8.770589 2.509095 6.201492 3.537487 3.532367 5.698382 5.432160 3.071395 4.605767 4.396608 6.156961 4.713001 5.746829 1.766788 0.000000 11.585634 4.906427 6.835818 7.311703 8.985328 4.812770 3.481944 5.877845 4.021964 5.397751 2.179774 5.468224 6.557781 1.093654 2.728635 7.658654 7.953381 8.711955 7.927039 9.830994 9.141518 8.580656 10.012808 3.705139 6.746533 3.586031 4.351702 6.193036 5.513926 2.495179 5.709253 5.038918 7.162017 5.950785 5.834574 1.764066 1.766671 0.000000 10.611329 4.009239 5.490625 5.909197 7.435289 4.191417 3.531552 5.658550 4.740468 5.719786 2.167875 4.343289 6.514363 2.669895 1.094008 7.264017 6.515411 8.125392 7.484611 9.053501 8.483481 7.055377 9.205340 3.827312 6.295008 4.645964 5.372646 6.740961 5.706198 2.506843 4.837486 3.540982 7.370390 6.117074 4.709986 3.692095 3.001310 2.434092 0.000000 9.191614 2.601442 3.842569 4.165806 5.745369 2.910034 2.919242 4.458266 4.292920 4.857760 2.181564 2.892440 5.432874 3.462219 1.089911 6.006443 4.918940 6.684864 6.351433 7.557839 7.267724 5.300530 7.811670 3.370465 4.906075 4.478782 5.081675 5.938688 4.806565 2.436433 3.641117 2.084943 6.360003 5.275185 3.119983 4.336370 3.797695 3.695054 1.761735 0.000000 9.089917 3.791862 4.409762 5.180858 6.368040 3.414686 2.851738 4.865871 4.335802 5.277827 2.186774 3.136765 5.394513 2.820414 1.096543 5.943941 5.274123 6.910924 5.949972 7.738578 6.891416 6.254767 7.718415 2.713478 5.579913 4.637638 4.782677 6.255545 5.556024 3.061085 3.354773 2.346643 6.352000 4.902667 4.418518 3.830223 2.631623 3.163906 1.762036 1.782672 0.000000 4.057879 5.015962 2.134724 3.231690 2.146916 4.250252 5.317047 4.646685 6.402764 6.140801 6.205134 2.862372 4.423041 7.325795 5.764882 3.429561 1.078203 3.588055 3.097939 3.458624 2.946654 3.150732 3.130383 5.021770 4.605827 7.341909 6.707082 6.771224 6.613470 6.791113 2.604320 3.256046 5.378659 4.661809 4.675281 7.896916 7.074222 8.101282 6.738395 5.298174 5.299656 0.000000 4.863926 4.734885 3.601412 3.584300 3.964988 4.109321 5.323272 2.987246 5.324625 4.154639 6.709572 4.208515 2.741562 7.838060 7.189324 2.154715 3.838832 1.084282 3.384799 2.135548 3.867329 3.766228 3.377437 5.479503 2.323796 6.245631 5.593001 4.181124 4.564299 6.872042 4.233404 5.257717 2.828964 3.790874 4.338077 7.864104 7.962292 8.794763 8.251030 6.770535 7.225767 4.323689 0.000000 4.867881 5.611742 4.130662 5.293689 5.251281 4.226343 4.484941 3.981385 5.012435 5.059537 5.789739 3.663946 2.736022 6.333665 6.064886 2.151631 4.130543 3.385089 1.085628 3.865799 2.141540 5.799785 3.379010 3.733066 4.540091 6.077163 4.707984 5.289745 6.003507 6.581551 2.655308 4.408877 3.400427 2.338684 5.775822 6.524145 5.853915 7.350894 7.091554 6.178239 5.494471 3.593260 4.289360 0.000000 2.862146 6.616308 4.470765 4.586703 3.598943 5.973521 7.255102 5.201849 7.545899 6.534620 8.578558 5.483881 4.690738 9.732447 8.739198 3.415612 3.896727 2.155458 3.862188 1.082006 3.396336 4.044721 2.147768 7.203243 4.593584 8.527330 7.742046 6.604065 6.958745 8.872856 5.332596 6.400013 4.901202 5.533223 6.055304 9.908262 9.689939 10.674932 9.805793 8.230704 8.573758 4.120382 2.466859 4.947729 0.000000 2.862709 7.280463 4.918409 6.027470 4.989025 6.065385 6.675410 5.837537 7.337664 7.151276 7.892230 5.090543 4.693399 8.579289 7.853969 3.418547 4.195264 3.865895 2.160246 3.398459 1.082785 5.992674 2.148120 5.994434 6.032753 8.413673 7.136728 7.361327 7.984517 8.661586 4.204115 5.736915 5.255013 4.667030 7.166287 8.892898 8.059717 9.532979 8.866270 7.764472 7.189606 3.358135 4.950062 2.474380 4.286817 0.000000 6.173606 4.660727 3.140138 2.102862 2.151635 4.980767 6.528178 5.099296 7.220927 6.307165 7.221491 4.502178 5.806211 8.719934 6.950244 5.265784 3.138168 4.498868 5.999459 4.581113 6.077000 1.079170 5.412023 6.943893 4.276846 7.874898 7.962908 6.929856 6.132322 7.172591 5.185470 4.896046 6.438224 6.607366 3.721776 9.162421 8.992047 9.338550 7.784559 6.023901 7.145236 4.164567 4.227990 6.795167 4.387382 6.902610 0.000000 C18H24ClN3O 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 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4715656 0.1457107 0.1332821 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= 1121 RedAO= T EigKep= 1.14D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 7.75D-07 NBFU= 1117 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= 1243 1240 1243 1243 1243 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.38141996157 -1400.44052629834 -0.059106336769 -1400.44038893414 0.000137364199 -1400.44084121730 -0.000452283163 -1400.44086336852 -0.000022151220 -1400.44086818054 -0.000004812020 -1400.44086887382 -0.000000693279 -1400.44086892477 -0.000000050947 -1400.44086893597 -0.000000011205 -1400.44086893721 -0.000000001234 -1400.44086893710 0.000000000105 -1400.44086893690 0.000000000206 -1400.44086894 12 1.394868932518e+03 -7.677839634508e+03 2.683154820717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT54969.600S Mon Aug 30 15:18:19 2021 GINC-DEPAZ05 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4408689 RMSD=4.487e-09 Dipole=0.0652911,-1.2074462,0.1190141 Quadrupole=-4.8096818,-3.0706313,7.8803131,-4.5615049,-2.8969702,-5.2325019 PG=C01 [X(C18H24Cl1N3O1)] 0 4.0417707491 3.2070791789 1.47869462 0 -2.6872857282 -0.7450039392 -1.2694076615 0 -1.0047003954 1.1458688375 0.2888711218 0 -1.5402971108 1.7294813239 -0.8167875143 0 -0.3349001728 3.2368244493 0.3520744245 0 -1.5353359253 -1.1720028016 -0.5388528222 0 -1.8002612306 -2.6507251651 -0.1071537568 0 -0.3247579602 -1.2798785031 -1.520077991 0 -1.2746265954 -3.50346661 -1.3084262698 0 -0.7428374088 -2.5023776357 -2.3523791223 0 -3.2541463799 -3.0276478124 0.2676518399 0 -1.3067968621 -0.2408164761 0.6660902887 0 1.0587093501 -1.5315785542 -0.8674148883 0 -3.2967547491 -4.4794644071 0.7757787856 0 -3.9163275439 -2.1118632039 1.3048665609 0 1.7817534985 -0.3416229041 -0.2756083441 0 -0.2975564883 2.0681640631 0.971627971 0 2.0457989194 0.7979199642 -1.0447265728 0 2.2507956112 -0.3654763098 1.0407397315 0 2.7362079564 1.88437143 -0.5188662008 0 2.9486640302 0.7117305794 1.5864805225 0 -1.104008409 2.9777282328 -0.7348440404 0 3.1810788197 1.833417216 0.7992459142 0 -1.1761833185 -2.8496198913 0.7736647917 0 -0.2769208644 -0.3742178842 -2.1285913644 0 -2.0673368219 -4.1234197027 -1.7303688076 0 -0.4855169238 -4.1847750974 -0.9799661766 0 0.0779365671 -2.9052102261 -2.9510823956 0 -1.5459158325 -2.2153358841 -3.0321920961 0 -3.8439338889 -2.958984168 -0.6524097922 0 -0.4690749533 -0.5906946603 1.2686189977 0 -2.1998990595 -0.2317733526 1.2869836214 0 1.7030154465 -1.9503966389 -1.6488987833 0 0.9757862307 -2.3142560077 -0.107757498 0 -2.5496688408 0.1914711929 -1.4919462814 0 -2.8700820864 -5.1875646631 0.0620336013 0 -2.7371427883 -4.5745179661 1.7137113318 0 -4.3268776631 -4.7890098185 0.9735327454 0 -4.9027984937 -2.5013389222 1.5732647849 0 -4.056224429 -1.1043727066 0.9133343052 0 -3.3271453682 -2.0620489629 2.2283327783 0 0.24198837 1.8397480702 1.8767460516 0 1.6993345211 0.8468982141 -2.0709969446 0 2.0756473674 -1.2425441983 1.6560965712 0 2.9172137516 2.7680718768 -1.116401039 0 3.3078993622 0.6807362929 2.6074667954 0 -1.3510398978 3.7149392946 -1.4832450148