Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization ipconazole_RSS CONF21 water EM64L-G16RevC.01 22-Jul-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 scrf=(smd,Solvent=Water) 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-2558909/Gau-10151.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2558909/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/water/CONF21/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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_RSS CONF21 water 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 1.7343 1.4145 0.9636 1.3358 1.4489 1.3347 1.3092 1.3126 1.3454 1.555 1.5678 1.5378 1.5277 1.5335 1.0984 1.5266 1.5293 1.0938 1.5198 1.0899 1.0958 1.0904 1.0951 1.527 1.5273 1.0958 1.0888 1.0884 1.5022 1.0959 1.0921 1.0915 1.0901 1.093 1.0912 1.0927 1.0895 1.3911 1.3934 1.0788 1.3881 1.0832 1.3858 1.084 1.3847 1.0816 1.3867 1.0816 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 110.1417 122.5192 109.4608 127.7834 102.6164 102.0534 107.4536 113.4923 109.7009 104.8154 111.37 109.919 104.0285 117.8254 105.0739 115.9498 106.145 106.7906 105.4546 114.9394 107.5486 114.3332 106.7715 107.3423 102.6634 112.5626 110.9665 112.8516 110.5757 107.2611 103.0633 112.4221 110.8121 113.6036 109.6971 107.2551 110.756 111.9138 109.3228 109.0555 106.906 108.7395 112.6086 107.2974 106.8606 111.0313 111.1328 107.6561 111.4989 110.6547 110.1389 108.2549 109.3058 106.8546 110.5469 112.347 111.2966 107.195 107.4468 107.7844 110.7296 110.5704 113.4673 107.4431 107.2187 107.1439 121.2831 120.4931 118.2104 110.6153 123.2003 126.1553 121.3487 119.8157 118.8352 121.3591 119.6999 118.9408 119.0623 120.2138 120.7236 119.0563 120.2898 120.6535 115.2531 121.5333 123.2084 119.5477 119.4887 120.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -167.7114 -52.3117 71.07 174.9182 0.1065 -92.008 30.4617 145.6959 81.7988 -155.7315 -40.4973 -0.2891 -178.4356 -174.7526 7.1008 0.1078 179.2996 0.3261 178.4053 -0.2734 -179.45 141.2282 -88.8396 29.8744 20.2044 150.1366 -91.1494 -98.6066 31.3256 150.0396 -109.9493 16.9225 136.3835 7.0032 133.875 -106.6639 126.7885 -106.3397 13.1214 -64.6248 175.0314 55.23 176.5452 56.2014 -63.5999 60.8331 -59.5107 -179.312 -40.1764 -161.8025 77.9778 -171.2226 67.1513 -53.0684 70.3963 -51.2298 -171.4495 -172.3369 65.7392 -54.7924 -48.1643 -170.0882 69.3802 69.8609 -52.063 -172.5946 -31.7196 -154.4306 85.5611 -158.9596 78.3294 -41.6789 82.488 -40.223 -160.2313 175.9355 55.3864 -62.5362 -61.8684 177.5824 59.6598 56.36 -64.1892 177.8882 44.7379 166.6556 -73.3274 166.1669 -71.9155 48.1015 -73.6916 48.226 168.243 -175.9897 64.3124 -56.6644 -52.4057 -172.1037 66.9196 64.996 -54.7019 -175.6787 179.7773 60.8065 -59.602 56.8834 -62.0875 177.5041 -59.3522 -178.3231 61.2685 102.7656 -75.8765 -135.2881 46.0699 -19.2449 162.1131 -178.7087 1.5355 -0.0366 -179.7923 178.7224 -1.3864 0.0394 179.9306 0.0159 -179.7794 179.7739 -0.0214 -0.0213 179.7334 -179.9133 -0.1586 -179.7706 0.0032 0.0237 179.7974 179.7734 -0.0005 0.0195 -179.7543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2119.6977012648 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= 1.11D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 7.89D-07 NBFU= 655 Berny optimization. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00280 0.00390 0.00408 0.00440 0.00559 0.00636 0.00690 0.00797 0.01265 0.01610 0.01897 0.02186 0.02220 0.02227 0.02231 0.02250 0.02267 0.02271 0.02275 0.02282 0.02462 0.02631 0.02689 0.02754 0.03462 0.03751 0.04001 0.04147 0.04332 0.04422 0.04754 0.04832 0.05137 0.05215 0.05348 0.05366 0.05413 0.05441 0.05496 0.05634 0.05653 0.05676 0.06001 0.06224 0.06337 0.06752 0.06900 0.06976 0.07716 0.09067 0.09404 0.09802 0.10122 0.11889 0.12918 0.13004 0.14672 0.15726 0.15869 0.15992 0.15998 0.16000 0.16000 0.16000 0.16002 0.16006 0.16018 0.16055 0.16065 0.16318 0.17102 0.17392 0.18653 0.19076 0.19758 0.21509 0.22012 0.22875 0.23288 0.23321 0.24575 0.24687 0.24990 0.25533 0.27269 0.27660 0.28201 0.28748 0.29003 0.29271 0.29703 0.29778 0.30044 0.30707 0.32171 0.32976 0.33879 0.34133 0.34160 0.34241 0.34414 0.34475 0.34488 0.34555 0.34618 0.34651 0.34731 0.34783 0.34828 0.34912 0.34987 0.35204 0.35446 0.35578 0.35630 0.35807 0.35832 0.36158 0.36182 0.37867 0.40209 0.43131 0.43325 0.46923 0.47432 0.47643 0.47853 0.49272 0.52402 0.53691 0.54837 0.55758 0.59989 0.62275 -2.71381956e-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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1.80110 1.95869 1.92433 1.98556 1.91572 1.87813 1.93609 1.95273 1.89951 1.90494 1.87068 1.89769 1.97514 1.86764 1.86497 1.92185 1.93030 1.90117 1.95298 1.91297 1.90786 1.89718 1.91650 1.87469 1.92540 1.95740 1.93294 1.87960 1.88091 1.88497 1.92989 1.92204 1.97020 1.88144 1.88259 1.87459 2.11612 2.10188 2.06467 1.92906 2.14355 2.21035 2.11767 2.08782 2.07769 2.11792 2.08552 2.07975 2.07267 2.10582 2.10469 2.07261 2.10645 2.10412 2.00321 2.12532 2.15457 2.08185 2.08049 2.12083 -3.06589 -1.05901 1.09910 3.04680 0.00025 -1.63534 0.48470 2.51905 1.39201 -2.77112 -0.73678 -0.00313 -3.12333 -3.04244 0.12054 0.00272 3.13074 0.00444 3.12363 -0.00453 -3.13229 2.43287 -1.57862 0.48834 0.33323 2.60492 -1.61130 -1.76219 0.50950 2.57646 -1.88434 0.34160 2.41557 0.13623 2.36217 -1.84704 2.25062 -1.80663 0.26734 -1.20640 2.98754 0.88540 3.01943 0.93018 -1.17196 0.97906 -1.11019 3.07085 -0.68367 -2.80951 1.37476 -2.97612 1.18123 -0.91769 1.23411 -0.89172 -2.99064 -2.99987 1.15155 -0.94586 -0.82900 -2.96076 1.22501 1.23981 -0.89195 -2.98936 -0.55755 -2.70225 1.48755 -2.78259 1.35589 -0.73750 1.42287 -0.72183 -2.81522 3.02894 0.92298 -1.12740 -1.11677 3.06046 1.01008 0.95910 -1.14685 3.08596 0.77435 2.90107 -1.27680 2.89221 -1.26426 0.84105 -1.28212 0.84460 2.94991 -3.06601 1.12205 -0.98512 -0.90663 -3.00176 1.17425 1.14568 -0.94945 -3.05662 -3.10341 1.10230 -0.99265 1.03028 -1.04720 3.14103 -1.00493 -3.08241 1.10582 1.65611 -1.45029 -2.51196 0.66482 -0.46577 2.71102 -3.10458 0.03677 0.00255 -3.13928 3.10545 -0.03944 -0.00197 3.13633 0.00007 -3.14020 -3.14129 0.00163 -0.00119 3.13728 -3.13950 -0.00103 -3.14092 -0.00338 -0.00065 3.13688 3.14147 0.00394 0.00300 -3.13454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001051 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.289521e-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 1.7715 1.4426 0.9657 1.3619 1.4638 1.3447 1.3219 1.3287 1.3615 1.5654 1.5758 1.5436 1.5374 1.5427 1.0978 1.5355 1.5386 1.0925 1.5285 1.0908 1.097 1.0919 1.0964 1.5365 1.5367 1.0962 1.0884 1.0875 1.51 1.095 1.0927 1.0943 1.0923 1.0959 1.0943 1.0957 1.0914 1.3988 1.4002 1.0789 1.3948 1.0844 1.3934 1.0846 1.3901 1.0828 1.391 1.0828 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.9805 122.2713 109.2689 128.197 102.8365 102.5918 106.4512 113.1513 109.4386 105.137 112.1158 110.4632 103.9853 118.0358 104.3593 116.026 106.4547 106.8873 105.3016 114.8821 106.8405 114.9683 107.0747 107.2641 102.9506 112.2913 110.3418 112.9644 110.5028 107.7779 103.1954 112.2247 110.2561 113.7633 109.7627 107.6095 110.9303 111.8825 108.8345 109.1437 107.1825 108.7301 113.1673 107.0071 106.8536 110.113 110.5981 108.9313 111.8976 109.6034 109.3128 108.6991 109.8087 107.4123 110.3175 112.1503 110.7487 107.6935 107.7683 108.0012 110.5739 110.1246 112.884 107.7988 107.865 107.4067 121.2445 120.4292 118.2966 110.5267 122.8161 126.6442 121.3335 119.6233 119.0432 121.3478 119.4914 119.1606 118.7552 120.6552 120.5896 118.7517 120.6906 120.5575 114.7754 121.7719 123.4476 119.2812 119.2036 121.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.6619 -60.6766 62.9731 174.5651 0.0079 -93.697 27.7714 144.3328 79.761 -158.7706 -42.2093 -0.1803 -178.9497 -174.3231 6.9076 0.1679 179.376 0.2621 178.9731 -0.2723 -179.4654 139.3992 -90.4408 27.9866 19.0972 149.2572 -92.3154 -100.9601 29.1999 147.6273 -107.9672 19.5721 138.4006 7.8017 135.341 -105.8305 128.9479 -103.5128 15.3157 -69.1156 171.1806 50.734 173.0068 53.3031 -67.1435 56.1031 -63.6007 175.9527 -39.1754 -160.975 78.7651 -170.5253 67.6751 -52.5848 70.7045 -51.095 -171.355 -171.8797 65.9807 -54.1928 -47.4966 -169.6362 70.1903 71.0364 -51.1032 -171.2766 -31.9436 -154.825 85.2319 -159.4307 77.6878 -42.2553 81.5248 -41.3567 -161.2997 173.5344 52.8744 -64.6039 -63.9958 175.3442 57.866 54.9431 -65.7169 176.8048 44.3689 166.2202 -73.154 165.7119 -72.4368 48.1891 -73.4584 48.393 169.0188 -175.6681 64.2897 -56.4422 -51.9463 -171.9885 67.2796 65.6429 -54.3994 -175.1313 -177.8131 63.1565 -56.8758 59.0303 -60.0 179.9676 -57.5787 -176.609 63.3586 94.8737 -83.1096 -143.9421 38.0746 -26.703 155.3137 -177.8783 2.1086 0.1469 -179.8662 177.9274 -2.2602 -0.1145 179.6979 0.0041 -179.9202 -179.9829 0.0929 -0.0677 179.754 -179.8807 -0.059 -179.9626 -0.195 -0.0383 179.7292 179.994 0.2263 0.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0592024046 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.807475 0.000000 8.557473 2.940949 0.000000 7.716714 3.967739 1.335766 0.000000 8.865061 4.240803 2.176669 2.242085 0.000000 8.267728 1.414521 2.485405 3.317150 4.331818 0.000000 8.953195 2.395526 3.851800 4.657561 5.828351 1.555050 0.000000 6.714976 2.495413 2.991893 3.206734 4.581975 1.567840 2.474502 0.000000 8.056156 3.557666 4.496836 4.918285 6.509969 2.429776 1.527707 2.385199 0.000000 6.682928 3.405067 4.387986 4.584428 6.102052 2.462564 2.379436 1.526600 1.519813 0.000000 10.376648 3.293891 4.359825 5.315357 6.388848 2.645013 1.533516 3.852317 2.595354 3.814754 0.000000 8.884923 2.414987 1.448927 2.442246 3.581805 1.537767 2.554533 2.542763 3.325890 3.611914 2.930480 0.000000 6.020823 2.805894 3.470412 3.530912 4.353422 2.611316 3.726476 1.529315 3.773029 2.567736 5.138918 3.553904 0.000000 11.027140 4.617234 5.817003 6.667612 7.888562 3.957938 2.518532 4.893845 2.972232 4.400778 1.526969 4.370836 6.226324 0.000000 11.363599 3.227619 4.645985 5.831848 6.384102 3.209822 2.536215 4.683716 3.925981 4.904565 1.527264 3.411902 5.699789 2.487357 0.000000 4.518799 4.299778 4.537148 4.183224 5.200023 3.930858 4.872292 2.505879 4.497329 3.064821 6.327742 4.741705 1.502236 7.268395 7.065388 0.000000 9.185001 3.172859 1.334691 2.180279 1.312573 3.296655 4.717814 3.917850 5.579906 5.380377 5.161916 2.500093 3.986580 6.679035 5.078352 5.119213 0.000000 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3.275424 3.384420 5.155452 4.800418 4.789350 3.941761 4.495305 3.655999 2.903459 2.209041 2.504278 0.000000 12.176882 5.406139 6.462883 7.327108 8.563412 4.819645 3.488174 5.888141 4.040347 5.497921 2.173926 5.010723 7.243450 1.094281 2.679976 8.352522 7.331844 8.871415 9.106445 10.014461 10.224628 8.489286 10.622631 3.778382 6.193127 3.835702 4.107930 6.236290 5.787750 2.506444 4.804979 4.674733 7.628032 7.272647 6.302432 0.000000 10.726818 5.190510 6.098457 6.714221 8.273364 4.274966 2.842937 4.921252 2.714182 4.230925 2.195338 4.670979 6.365193 1.092277 3.471744 7.248119 7.164175 7.651585 7.974758 8.674337 8.963016 7.965019 9.264640 3.303859 5.148051 2.343868 2.683047 4.781806 4.630968 2.459556 4.267837 4.731477 6.925978 6.489304 6.069325 1.765518 0.000000 11.233566 4.729103 6.449399 7.309189 8.491480 4.287499 2.761134 5.153450 3.207591 4.491604 2.180551 5.017025 6.370226 1.095851 2.811905 7.433585 7.279722 7.738829 8.386884 8.895466 9.469463 8.435737 9.679779 2.617590 5.705430 2.754280 3.712805 5.278124 4.503372 3.056388 4.994058 4.908233 6.927058 6.205040 5.689092 1.769248 1.770248 0.000000 12.437254 4.299139 5.395174 6.556386 7.199312 4.214070 3.501569 5.696207 4.773043 5.897517 2.177271 4.131962 6.782742 2.739902 1.094260 8.147269 5.887888 8.901840 8.870313 10.190686 10.161939 7.477457 10.744755 3.705144 6.080458 5.029471 4.968522 6.852493 6.135682 2.480757 4.373733 3.356628 6.845808 6.761634 5.052592 2.457240 3.716113 3.176565 0.000000 11.658014 3.376312 5.426520 6.619279 7.143768 3.637535 2.823305 5.024680 4.199736 5.082250 2.172668 4.184937 5.913992 2.741624 1.095708 7.302797 5.833909 7.877667 8.244217 9.213097 9.530498 7.484798 9.944723 2.503629 5.694900 4.365378 4.773350 6.124562 5.028748 3.066181 4.660973 3.668975 6.111317 5.644423 4.240616 2.988082 3.781946 2.602182 1.769458 0.000000 11.241568 2.707588 3.994266 5.271026 5.636417 2.926074 2.814029 4.497750 4.310856 5.048701 2.203796 2.904937 5.352582 3.480355 1.091378 6.796892 4.308292 7.650652 7.514312 8.981221 8.863154 6.049225 9.502483 2.992481 4.963235 4.863310 4.631899 6.070063 5.258554 2.550041 3.530475 2.121193 5.273115 5.323989 3.354802 3.709581 4.351391 3.813035 1.766704 1.762712 0.000000 9.803279 3.019019 2.131763 3.234880 2.154148 3.481062 4.815700 4.336886 5.891427 5.742993 5.174392 2.847589 4.321438 6.707733 4.817082 5.570486 1.078851 6.805501 5.794761 7.992758 7.141768 3.156714 8.117779 5.165977 4.460446 6.870815 6.029446 6.522442 6.095641 5.040091 3.804544 2.678111 3.486950 4.637607 2.415848 7.170709 7.230942 7.117647 5.445097 5.341837 3.797895 0.000000 4.877152 4.954003 6.132477 6.103366 6.867730 4.801183 5.274414 3.529458 4.761641 3.274894 6.816308 6.029749 2.740572 7.465454 7.547337 2.152246 6.595651 1.084413 3.388994 2.142403 3.872812 6.537756 3.376748 5.055207 4.126864 5.142131 5.408434 3.140744 2.778931 7.256141 6.342454 6.899928 3.668808 2.449855 4.934847 8.542707 7.373616 7.253028 8.616624 7.428966 7.421346 6.986348 0.000000 4.877024 5.041461 3.752476 2.890731 3.789073 4.485701 5.746816 3.328006 5.487679 4.394912 6.939765 4.558104 2.722839 8.087619 7.665789 2.152175 4.188734 3.388041 1.084567 3.872686 2.142547 2.905910 3.377485 6.233050 2.816295 6.441560 5.418884 4.249195 4.953247 6.757637 4.697950 5.551742 2.497732 3.718263 4.566434 8.972584 7.961291 8.440782 8.556678 8.105942 7.166115 5.102858 4.288971 0.000000 2.873673 7.273569 7.845792 7.434832 8.332041 6.920778 7.403117 5.438652 6.573330 5.111428 8.915735 7.934927 4.692270 9.462899 9.819294 3.416565 8.358601 2.158249 3.870968 1.082836 3.406674 7.744861 2.153328 7.336113 5.648965 6.876147 6.972702 4.489876 4.875003 9.213489 8.051874 8.919084 5.456783 4.736297 7.163912 10.549795 9.166500 9.316859 10.857401 9.782883 9.711074 8.936940 2.473381 4.955508 0.000000 2.872242 7.334558 6.163604 5.130970 6.045653 6.706349 7.748630 5.310830 7.119101 5.894690 9.011839 6.881987 4.682725 9.963312 9.911991 3.417098 6.622919 3.871244 2.157364 3.406298 1.082831 5.061206 2.153852 8.195208 4.775000 7.898309 6.981891 5.327077 6.373898 8.826518 6.830172 7.921049 4.748302 5.502910 6.915669 10.902756 9.647720 10.271755 10.810967 10.308659 9.518146 7.553945 4.955619 2.474577 4.298709 0.000000 7.375063 5.698936 3.137988 2.100677 2.153240 5.256271 6.685631 4.866081 6.862189 6.256462 7.414074 4.495911 4.622344 8.778884 7.848376 4.769152 3.141544 6.121742 3.915481 6.698831 4.743781 1.078793 6.096441 7.360059 4.193954 7.939578 6.569185 6.378588 6.959022 6.939140 4.658042 5.159384 3.839518 5.568430 5.072086 9.421288 8.795726 9.362345 8.512698 8.529548 7.115341 4.170044 6.897696 2.834838 7.780607 4.573032 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3772563 0.1293616 0.1048224 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= 667 667 667 667 667 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 2108.8185946122 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 -0.0592202205 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2105.4087346241 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 -0.0590760834 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2112.3867995737 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 -0.0596794285 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2107.8498636025 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 -0.0592250308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2108.9839892767 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 -0.0593543036 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.3209263335 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 -0.0593816598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.7833799036 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 -0.0594433339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.1759606939 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 -0.0593962422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2108.9922766275 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 -0.0593907561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.0705013129 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 -0.0594038556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.1729038400 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 -0.0594129711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.1906637104 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 -0.0594130993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2109.1782515830 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 -0.0594122516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.05D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.05D-07 NBFU= 655 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75019722970 -1400.01718657493 -0.266989345237 -1400.36513127707 -0.347944702135 -1400.38052615457 -0.015394877505 -1400.39186023191 -0.011334077333 -1400.39222704707 -0.000366815163 -1400.39227770404 -0.000050656971 -1400.39228077945 -0.000003075409 -1400.39228097235 -0.000000192897 -1400.39228101017 -0.000000037818 -1400.39228101185 -0.000000001686 -1400.39228101218 -0.000000000331 -1400.39228101216 0.000000000023 -1400.39228101216 -0.000000000001 -1400.39228101 14 1.395738457825e+03 -7.517859410310e+03 2.602083434088e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. 1.74030515e+00 -9.59891372e-01 -1.52059744e-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 0.012456753 -0.008891707 0.003811153 -0.001563919 0.005960055 -0.012681268 -0.011917966 -0.000436798 -0.003700651 0.006529203 -0.011998363 0.013032006 0.009239385 0.012069500 -0.004352791 -0.000698821 -0.005753921 0.010884841 -0.002747835 -0.000860585 -0.001545053 0.003506110 0.000256088 0.001383794 -0.001789866 -0.004851787 0.002355744 0.001404438 -0.004990304 -0.000085667 -0.000975542 0.000569466 0.001861824 -0.007472711 0.000479898 0.003543331 0.002146060 0.002909344 -0.003001083 -0.003354844 -0.003256209 0.001418078 -0.001599855 0.004154313 -0.001885493 -0.000803754 0.001542199 -0.001441840 -0.011837202 0.005749165 -0.009615278 -0.002302649 -0.001519995 -0.004160187 -0.000830190 0.004287152 0.003650761 0.000617482 -0.003930384 -0.003448357 0.002343992 0.001692249 0.004214486 0.015936076 0.002168444 0.006489110 -0.006472904 0.004481711 -0.001833324 0.000486401 0.000957726 -0.000213029 -0.000567315 0.000785447 -0.001097636 -0.000611786 -0.000446166 -0.000512595 -0.000055165 0.001055289 0.000844440 0.001074877 -0.000475174 0.000575762 0.000173748 0.000379539 -0.001267427 0.000687305 0.000081830 0.000229242 0.000380110 -0.001494416 -0.000672484 0.000687832 0.000046246 -0.001674762 -0.001385176 0.000992418 0.001099043 -0.001312685 -0.000482304 -0.000209847 0.001058707 0.001505256 -0.000825931 -0.001724384 0.001074401 0.000386264 0.000797134 -0.001058989 0.001004431 0.000369492 -0.000591281 -0.002017916 -0.002030870 0.000397191 0.001068192 -0.000089388 -0.001303138 -0.001765548 0.001902205 0.000664124 0.000193560 -0.000539752 -0.001399920 -0.000035913 -0.000884945 0.000024415 -0.000673615 -0.000505689 0.000824840 -0.000059013 0.000740132 -0.001015553 -0.000244154 0.000988816 -0.000212935 0.000765466 0.000548958 -0.000138377 0.000209335 0.015936076 0.004123170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39614203231 -1400.39614628364 -0.000004251337 -1400.39614631089 -0.000000027249 -1400.39614632667 -0.000000015772 -1400.39614632791 -0.000000001245 -1400.39614632849 -0.000000000576 -1400.39614632832 0.000000000171 -1400.39614632840 -0.000000000090 -1400.39614633 8 1.395090855494e+03 -7.496317887614e+03 2.591705060777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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) PT157102.900S Fri Jul 23 01:31:51 2021 1.96978298e+00 -7.90157254e-01 -9.35040996e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3961463 4.547E-9 6.332E-6 -2.6876269,-2.5541837,5.2418106,1.6503654,-3.3029764,2.6404585 C01 [X(C18H24Cl1N3O1)] -2.1211804 -0.0127901 -0.1164751 0.000000025 -0.000006038 -0.000003310 0.000006244 0.000004846 -0.000001660 -0.000009095 -0.000007661 0.000001481 0.000016522 -0.000017268 -0.000003513 0.000019821 -0.000014201 -0.000011683 0.000004405 -0.000009493 0.000007914 -0.000004039 0.000002601 -0.000002467 -0.000004382 0.000011351 -0.000001110 -0.000001100 0.000000698 -0.000006961 0.000000912 0.000000430 -0.000000979 0.000003304 0.000002541 -0.000004812 0.000005481 -0.000000806 -0.000003011 -0.000007837 0.000003649 0.000008434 0.000006461 0.000006337 -0.000004812 0.000004057 0.000000910 0.000008374 -0.000001613 -0.000011840 -0.000010211 -0.000008036 0.000012479 0.000009649 -0.000003894 0.000003433 -0.000005549 0.000000156 0.000002825 0.000009130 0.000001699 -0.000001629 -0.000001344 -0.000003573 -0.000000394 0.000000221 -0.000013666 0.000013900 0.000031082 0.000003295 -0.000010256 -0.000004010 0.000001144 0.000003936 -0.000002713 -0.000000691 -0.000000665 -0.000000146 -0.000005351 -0.000001070 -0.000002882 -0.000001573 -0.000003251 -0.000001548 0.000001234 -0.000002036 -0.000005663 -0.000000731 0.000000790 -0.000005716 0.000001444 0.000001547 0.000003958 -0.000008427 0.000000934 0.000003939 -0.000005584 -0.000000773 0.000010536 0.000002323 0.000004932 -0.000001505 0.000000836 0.000002734 -0.000002943 0.000002455 0.000004981 0.000000243 -0.000004321 0.000003516 -0.000001516 -0.000001200 -0.000003168 -0.000001467 -0.000002486 0.000001769 -0.000005554 -0.000002162 0.000006562 0.000001328 0.000000349 0.000005810 -0.000003583 0.000004413 0.000007248 0.000001639 0.000004235 0.000000187 0.000005921 -0.000001696 0.000000535 -0.000003526 0.000001004 -0.000007287 0.000000733 -0.000003699 -0.000001786 -0.000007306 -0.000000459 -0.000005326 0.000001079 0.000003799 -0.000006534 0.000005840 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-BELVIS19 PAULAPLA Optimization ipconazole_RSS CONF21 water 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_RSS CONF21 water 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_RSS/water/CONF21/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 1.7715 1.4426 0.9657 1.3619 1.4638 1.3447 1.3219 1.3287 1.3615 1.5654 1.5758 1.5436 1.5374 1.5427 1.0978 1.5355 1.5386 1.0925 1.5285 1.0908 1.097 1.0919 1.0964 1.5365 1.5367 1.0962 1.0884 1.0875 1.51 1.095 1.0927 1.0943 1.0923 1.0959 1.0943 1.0957 1.0914 1.3988 1.4002 1.0789 1.3948 1.0844 1.3934 1.0846 1.3901 1.0828 1.391 1.0828 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 109.9805 122.2713 109.2689 128.197 102.8365 102.5918 106.4512 113.1513 109.4386 105.137 112.1158 110.4632 103.9853 118.0358 104.3593 116.026 106.4547 106.8873 105.3016 114.8821 106.8405 114.9683 107.0747 107.2641 102.9506 112.2913 110.3418 112.9644 110.5028 107.7779 103.1954 112.2247 110.2561 113.7633 109.7627 107.6095 110.9303 111.8825 108.8345 109.1437 107.1825 108.7301 113.1673 107.0071 106.8536 110.113 110.5981 108.9313 111.8976 109.6034 109.3128 108.6991 109.8087 107.4123 110.3175 112.1503 110.7487 107.6935 107.7683 108.0012 110.5739 110.1246 112.884 107.7988 107.865 107.4067 121.2445 120.4292 118.2966 110.5267 122.8161 126.6442 121.3335 119.6233 119.0432 121.3478 119.4914 119.1606 118.7552 120.6552 120.5896 118.7517 120.6906 120.5575 114.7754 121.7719 123.4476 119.2812 119.2036 121.5148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -175.6619 -60.6766 62.9731 174.5651 0.0079 -93.697 27.7714 144.3328 79.761 -158.7706 -42.2093 -0.1803 -178.9497 -174.3231 6.9076 0.1679 179.376 0.2621 178.9731 -0.2723 -179.4654 139.3992 -90.4408 27.9866 19.0972 149.2572 -92.3154 -100.9601 29.1999 147.6273 -107.9672 19.5721 138.4006 7.8017 135.341 -105.8305 128.9479 -103.5128 15.3157 -69.1156 171.1806 50.734 173.0068 53.3031 -67.1435 56.1031 -63.6007 175.9527 -39.1754 -160.975 78.7651 -170.5253 67.6751 -52.5848 70.7045 -51.095 -171.355 -171.8797 65.9807 -54.1928 -47.4966 -169.6362 70.1903 71.0364 -51.1032 -171.2766 -31.9436 -154.825 85.2319 -159.4307 77.6878 -42.2553 81.5248 -41.3567 -161.2997 173.5344 52.8744 -64.6039 -63.9958 175.3442 57.866 54.9431 -65.7169 176.8048 44.3689 166.2202 -73.154 165.7119 -72.4368 48.1891 -73.4584 48.393 169.0188 -175.6681 64.2897 -56.4422 -51.9463 -171.9885 67.2796 65.6429 -54.3994 -175.1313 -177.8131 63.1565 -56.8758 59.0303 -60.0 179.9676 -57.5787 -176.609 63.3586 94.8737 -83.1096 -143.9421 38.0746 -26.703 155.3137 -177.8783 2.1086 0.1469 -179.8662 177.9274 -2.2602 -0.1145 179.6979 0.0041 -179.9202 -179.9829 0.0929 -0.0677 179.754 -179.8807 -0.059 -179.9626 -0.195 -0.0383 179.7292 179.994 0.2263 0.172 -179.5957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00210 0.00242 0.00274 0.00351 0.00490 0.00538 0.00731 0.00790 0.00811 0.00920 0.01209 0.01654 0.01730 0.01749 0.01794 0.02038 0.02050 0.02246 0.02490 0.02584 0.02653 0.02861 0.02903 0.03512 0.03736 0.03870 0.03929 0.03992 0.04034 0.04219 0.04245 0.04271 0.04351 0.04386 0.04453 0.04510 0.04561 0.04711 0.04732 0.04807 0.04975 0.05366 0.05505 0.05835 0.05953 0.06057 0.06612 0.06856 0.07307 0.07436 0.08031 0.08126 0.08357 0.09190 0.11178 0.11195 0.11478 0.11509 0.11834 0.11843 0.12005 0.12122 0.12185 0.12545 0.12683 0.13119 0.13840 0.14388 0.14954 0.14961 0.15005 0.16657 0.17076 0.17736 0.18036 0.18383 0.19059 0.19278 0.19430 0.19920 0.20298 0.20579 0.22096 0.22441 0.22980 0.23911 0.24753 0.24846 0.25480 0.26295 0.26792 0.27311 0.28390 0.28606 0.28917 0.29382 0.30431 0.31038 0.31666 0.32179 0.32394 0.32477 0.32707 0.32790 0.32822 0.32906 0.33061 0.33170 0.33436 0.33614 0.33837 0.33932 0.33998 0.34269 0.34370 0.34829 0.35389 0.35539 0.35768 0.36002 0.36152 0.36271 0.37148 0.37315 0.40000 0.40925 0.41744 0.42147 0.46067 0.46194 0.48812 0.50125 0.50184 0.52059 0.55320 Angle between quadratic step and forces= 69.04 degrees. 1 2 0.00031089 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.34759 2.72605 1.82498 2.57368 2.76610 2.54104 2.49797 2.51082 2.57280 2.95814 2.97784 2.91692 2.90535 2.91536 2.07454 2.90172 2.90762 2.06460 2.88848 2.06127 2.07311 2.06339 2.07193 2.90359 2.90385 2.07143 2.05682 2.05516 2.85349 2.06923 2.06496 2.06789 2.06410 2.07086 2.06785 2.07059 2.06241 2.64335 2.64590 2.03873 2.63573 2.04924 2.63311 2.04954 2.62686 2.04626 2.62868 2.04625 2.03862 1.91952 2.13404 1.90710 2.23746 1.79483 1.79056 1.85792 1.97486 1.91006 1.83499 1.95679 1.92795 1.81489 2.06011 1.82141 2.02504 1.85799 1.86554 1.83786 2.00507 1.86472 2.00657 1.86881 1.87211 1.79683 1.95985 1.92583 1.97160 1.92864 1.88108 1.80110 1.95869 1.92433 1.98554 1.91572 1.87814 1.93610 1.95272 1.89952 1.90492 1.87069 1.89770 1.97514 1.86763 1.86495 1.92183 1.93030 1.90121 1.95298 1.91294 1.90787 1.89716 1.91652 1.87470 1.92540 1.95739 1.93293 1.87961 1.88091 1.88498 1.92988 1.92204 1.97020 1.88144 1.88260 1.87460 2.11612 2.10189 2.06466 1.92905 2.14355 2.21036 2.11767 2.08782 2.07770 2.11792 2.08552 2.07974 2.07267 2.10583 2.10469 2.07261 2.10645 2.10413 2.00321 2.12532 2.15457 2.08185 2.08050 2.12083 -3.06588 -1.05901 1.09909 3.04674 0.00014 -1.63532 0.48470 2.51908 1.39209 -2.77107 -0.73669 -0.00315 -3.12326 -3.04251 0.12056 0.00293 3.13070 0.00458 3.12367 -0.00475 -3.13226 2.43298 -1.57849 0.48846 0.33331 2.60503 -1.61121 -1.76209 0.50963 2.57658 -1.88438 0.34160 2.41555 0.13617 2.36215 -1.84709 2.25057 -1.80664 0.26731 -1.20629 2.98767 0.88548 3.01954 0.93031 -1.17188 0.97918 -1.11004 3.07095 -0.68374 -2.80954 1.37471 -2.97623 1.18115 -0.91778 1.23403 -0.89178 -2.99071 -2.99987 1.15158 -0.94584 -0.82897 -2.96071 1.22505 1.23982 -0.89192 -2.98934 -0.55752 -2.70221 1.48758 -2.78259 1.35591 -0.73749 1.42288 -0.72181 -2.81521 3.02875 0.92283 -1.12755 -1.11694 3.06033 1.00995 0.95894 -1.14698 3.08583 0.77438 2.90109 -1.27678 2.89222 -1.26426 0.84106 -1.28209 0.84462 2.94994 -3.06599 1.12207 -0.98510 -0.90663 -3.00177 1.17425 1.14568 -0.94945 -3.05662 -3.10342 1.10229 -0.99267 1.03027 -1.04720 3.14103 -1.00494 -3.08241 1.10582 1.65586 -1.45054 -2.51226 0.66453 -0.46606 2.71073 -3.10456 0.03680 0.00256 -3.13926 3.10542 -0.03945 -0.00200 3.13632 0.00007 -3.14020 -3.14129 0.00162 -0.00118 3.13730 -3.13951 -0.00103 -3.14094 -0.00340 -0.00067 3.13687 3.14149 0.00395 0.00300 -3.13454 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 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0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00011 0.00008 -0.00014 -0.00011 -0.00021 -0.00011 -0.00008 -0.00018 0.00005 -0.00007 0.00002 -0.00010 -0.00018 0.00004 -0.00015 -0.00003 0.00021 -0.00002 -0.00008 -0.00013 -0.00010 -0.00005 -0.00010 -0.00007 -0.00009 -0.00014 -0.00011 0.00004 -0.00003 0.00002 0.00004 -0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00016 -0.00018 -0.00008 -0.00015 -0.00017 -0.00007 -0.00018 -0.00020 -0.00011 0.00005 0.00001 0.00005 0.00011 0.00007 0.00010 0.00007 0.00003 0.00006 0.00002 -0.00001 -0.00000 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00020 0.00015 0.00015 0.00016 0.00012 0.00012 0.00015 0.00010 0.00010 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00006 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00047 0.00047 0.00054 0.00053 0.00050 0.00049 -0.00004 -0.00006 -0.00003 -0.00005 0.00005 0.00003 0.00004 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00004 0.00003 0.00004 -0.00011 -0.00002 0.00005 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00011 0.00008 -0.00014 -0.00011 -0.00021 -0.00011 -0.00008 -0.00018 0.00005 -0.00007 0.00002 -0.00010 -0.00018 0.00004 -0.00015 -0.00003 0.00021 -0.00002 -0.00008 -0.00013 -0.00010 -0.00005 -0.00010 -0.00007 -0.00009 -0.00014 -0.00011 0.00004 -0.00003 0.00002 0.00004 -0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00016 -0.00018 -0.00008 -0.00015 -0.00017 -0.00007 -0.00018 -0.00020 -0.00011 0.00005 0.00001 0.00005 0.00011 0.00007 0.00010 0.00007 0.00003 0.00006 0.00002 -0.00001 -0.00000 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00020 0.00015 0.00015 0.00016 0.00012 0.00012 0.00015 0.00010 0.00010 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 0.00006 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00047 0.00047 0.00054 0.00053 0.00050 0.00049 -0.00004 -0.00006 -0.00003 -0.00005 0.00005 0.00003 0.00004 0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00003 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 3.34759 2.72609 1.82498 2.57371 2.76609 2.54105 2.49796 2.51083 2.57280 2.95814 2.97778 2.91692 2.90537 2.91535 2.07454 2.90174 2.90761 2.06460 2.88849 2.06128 2.07312 2.06339 2.07194 2.90359 2.90385 2.07144 2.05683 2.05517 2.85351 2.06924 2.06497 2.06790 2.06412 2.07087 2.06786 2.07060 2.06242 2.64334 2.64593 2.03873 2.63576 2.04925 2.63310 2.04953 2.62686 2.04627 2.62871 2.04626 2.03863 1.91955 2.13401 1.90709 2.23749 1.79484 1.79056 1.85792 1.97483 1.91006 1.83500 1.95678 1.92797 1.81489 2.06008 1.82142 2.02502 1.85800 1.86557 1.83786 2.00510 1.86473 2.00650 1.86882 1.87213 1.79683 1.95985 1.92583 1.97164 1.92863 1.88105 1.80110 1.95869 1.92432 1.98558 1.91572 1.87812 1.93610 1.95273 1.89951 1.90494 1.87068 1.89770 1.97514 1.86763 1.86499 1.92186 1.93034 1.90110 1.95297 1.91299 1.90787 1.89718 1.91650 1.87467 1.92541 1.95740 1.93295 1.87959 1.88090 1.88496 1.92990 1.92204 1.97020 1.88143 1.88259 1.87458 2.11616 2.10185 2.06467 1.92906 2.14356 2.21035 2.11767 2.08783 2.07769 2.11792 2.08552 2.07975 2.07268 2.10580 2.10470 2.07262 2.10644 2.10412 2.00322 2.12532 2.15456 2.08186 2.08049 2.12082 -3.06591 -1.05903 1.09907 3.04684 0.00022 -1.63546 0.48460 2.51887 1.39198 -2.77115 -0.73687 -0.00310 -3.12333 -3.04249 0.12046 0.00275 3.13074 0.00443 3.12364 -0.00454 -3.13228 2.43289 -1.57862 0.48836 0.33326 2.60493 -1.61128 -1.76218 0.50950 2.57647 -1.88434 0.34157 2.41556 0.13620 2.36211 -1.84708 2.25061 -1.80666 0.26733 -1.20645 2.98749 0.88540 3.01939 0.93014 -1.17195 0.97900 -1.11024 3.07085 -0.68369 -2.80953 1.37476 -2.97612 1.18122 -0.91768 1.23410 -0.89175 -2.99064 -2.99985 1.15157 -0.94585 -0.82900 -2.96076 1.22500 1.23982 -0.89194 -2.98936 -0.55753 -2.70225 1.48757 -2.78259 1.35588 -0.73749 1.42290 -0.72183 -2.81519 3.02894 0.92298 -1.12740 -1.11677 3.06045 1.01007 0.95909 -1.14687 3.08593 0.77435 2.90107 -1.27680 2.89221 -1.26426 0.84106 -1.28212 0.84460 2.94991 -3.06601 1.12206 -0.98512 -0.90663 -3.00175 1.17426 1.14569 -0.94944 -3.05661 -3.10337 1.10233 -0.99261 1.03031 -1.04717 3.14107 -1.00490 -3.08237 1.10587 1.65633 -1.45007 -2.51173 0.66506 -0.46555 2.71123 -3.10460 0.03674 0.00253 -3.13931 3.10547 -0.03942 -0.00196 3.13634 0.00007 -3.14020 -3.14128 0.00164 -0.00120 3.13728 -3.13950 -0.00103 -3.14090 -0.00337 -0.00063 3.13690 3.14146 0.00393 0.00298 -3.13455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001304 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.467736e-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 1.7715 1.4426 0.9657 1.3619 1.4638 1.3447 1.3219 1.3287 1.3615 1.5654 1.5758 1.5436 1.5374 1.5427 1.0978 1.5355 1.5386 1.0925 1.5285 1.0908 1.097 1.0919 1.0964 1.5365 1.5367 1.0962 1.0884 1.0875 1.51 1.095 1.0927 1.0943 1.0923 1.0959 1.0943 1.0957 1.0914 1.3988 1.4002 1.0789 1.3948 1.0844 1.3934 1.0846 1.3901 1.0828 1.391 1.0828 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 109.9805 122.2713 109.2689 128.197 102.8365 102.5918 106.4512 113.1513 109.4386 105.137 112.1158 110.4632 103.9853 118.0358 104.3593 116.026 106.4547 106.8873 105.3016 114.8821 106.8405 114.9683 107.0747 107.2641 102.9506 112.2913 110.3418 112.9644 110.5028 107.7779 103.1954 112.2247 110.2561 113.7633 109.7627 107.6095 110.9303 111.8825 108.8345 109.1437 107.1825 108.7301 113.1673 107.0071 106.8536 110.113 110.5981 108.9313 111.8976 109.6034 109.3128 108.6991 109.8087 107.4123 110.3175 112.1503 110.7487 107.6935 107.7683 108.0012 110.5739 110.1246 112.884 107.7988 107.865 107.4067 121.2445 120.4292 118.2966 110.5267 122.8161 126.6442 121.3335 119.6233 119.0432 121.3478 119.4914 119.1606 118.7552 120.6552 120.5896 118.7517 120.6906 120.5575 114.7754 121.7719 123.4476 119.2812 119.2036 121.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.6619 -60.6766 62.9731 174.5651 0.0079 -93.697 27.7714 144.3328 79.761 -158.7706 -42.2093 -0.1803 -178.9497 -174.3231 6.9076 0.1679 179.376 0.2621 178.9731 -0.2723 -179.4654 139.3992 -90.4408 27.9866 19.0972 149.2572 -92.3154 -100.9601 29.1999 147.6273 -107.9672 19.5721 138.4006 7.8017 135.341 -105.8305 128.9479 -103.5128 15.3157 -69.1156 171.1806 50.734 173.0068 53.3031 -67.1435 56.1031 -63.6007 175.9527 -39.1754 -160.975 78.7651 -170.5253 67.6751 -52.5848 70.7045 -51.095 -171.355 -171.8797 65.9807 -54.1928 -47.4966 -169.6362 70.1903 71.0364 -51.1032 -171.2766 -31.9436 -154.825 85.2319 -159.4307 77.6878 -42.2553 81.5248 -41.3567 -161.2997 173.5344 52.8744 -64.6039 -63.9958 175.3442 57.866 54.9431 -65.7169 176.8048 44.3689 166.2202 -73.154 165.7119 -72.4368 48.1891 -73.4584 48.393 169.0188 -175.6681 64.2897 -56.4422 -51.9463 -171.9885 67.2796 65.6429 -54.3994 -175.1313 -177.8131 63.1565 -56.8758 59.0303 -60.0 179.9676 -57.5787 -176.609 63.3586 94.8737 -83.1096 -143.9421 38.0746 -26.703 155.3137 -177.8783 2.1086 0.1469 -179.8662 177.9274 -2.2602 -0.1145 179.6979 0.0041 -179.9202 -179.9829 0.0929 -0.0677 179.754 -179.8807 -0.059 -179.9626 -0.195 -0.0383 179.7292 179.994 0.2263 0.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2109.1782515830 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 -0.0594122516 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.883751 0.000000 8.480076 3.018902 0.000000 7.639847 4.102755 1.361932 0.000000 8.592676 4.355234 2.196906 2.260371 0.000000 8.323353 1.442566 2.510568 3.373505 4.372866 0.000000 9.050416 2.410483 3.889162 4.696332 5.889479 1.565381 0.000000 6.766372 2.520243 2.984175 3.240995 4.538672 1.575804 2.494363 0.000000 8.151817 3.574254 4.529210 4.939102 6.530340 2.444877 1.537447 2.401198 0.000000 6.782474 3.414413 4.396616 4.609957 6.070049 2.473479 2.398634 1.535524 1.528520 0.000000 10.463303 3.328986 4.412811 5.342481 6.495177 2.664709 1.542744 3.876773 2.612522 3.840909 0.000000 8.907526 2.438374 1.463755 2.475126 3.618745 1.543567 2.579219 2.562517 3.379709 3.651251 2.957332 0.000000 6.071871 2.829282 3.434600 3.574995 4.247925 2.625053 3.762896 1.538645 3.803666 2.592271 5.179167 3.551941 0.000000 11.141570 4.654330 5.874295 6.688346 7.994103 3.986089 2.536639 4.926197 2.990179 4.433408 1.536515 4.412046 6.279992 0.000000 11.464133 3.265502 4.713699 5.889304 6.539855 3.235419 2.551170 4.717753 3.949949 4.939093 1.536652 3.421210 5.750101 2.504149 0.000000 4.562463 4.332852 4.467876 4.166156 5.001907 3.953605 4.929489 2.525969 4.554124 3.122953 6.382566 4.741399 1.510001 7.343662 7.128971 0.000000 8.993125 3.244163 1.344660 2.207183 1.328669 3.319941 4.775702 3.868167 5.612463 5.355636 5.273444 2.526835 3.865854 6.795163 5.224266 4.947085 0.000000 4.028818 5.164041 5.779534 5.530213 6.368585 4.855292 5.531002 3.413371 4.953801 3.426273 7.054423 5.871413 2.535328 7.807547 7.853720 1.398800 6.268159 0.000000 4.027453 5.212788 4.498258 3.795076 4.711101 4.684296 5.789373 3.298917 5.358233 4.068631 7.122181 5.074875 2.526288 8.147695 7.918726 1.400151 4.976396 2.402892 0.000000 2.734811 6.531649 6.852862 6.388517 7.292929 6.131246 6.767413 4.616360 6.008501 4.517279 8.269449 7.036401 3.822628 8.944276 9.161094 2.435393 7.363241 1.394770 2.788137 0.000000 2.734539 6.569526 5.800961 4.946144 5.884514 5.994477 6.981477 4.530793 6.348850 5.026261 8.327120 6.379171 3.815622 9.244955 9.216475 2.435533 6.287582 2.788425 1.393381 2.426687 0.000000 7.730988 4.709736 2.098127 1.321869 1.361465 4.317999 5.774132 4.150524 6.113009 5.612214 6.454484 3.508343 4.026671 7.865530 6.807735 4.495955 2.099442 5.892313 3.938862 6.672349 5.011620 0.000000 1.771469 7.114964 6.841021 6.123987 7.067037 6.595666 7.388716 5.053594 6.614646 5.194114 8.822726 7.233368 4.300478 9.587701 9.756130 2.790995 7.351002 2.396481 2.396068 1.390077 1.391037 6.282654 0.000000 9.272253 2.343460 4.593680 5.476935 6.403783 2.123192 1.097799 2.938392 2.127222 2.662956 2.137564 3.405176 3.889976 2.827355 2.679880 5.097980 5.277146 5.512447 6.151938 6.804127 7.336020 6.434766 7.598352 0.000000 6.519703 3.313039 2.683820 2.539344 4.268332 2.162021 3.087696 1.092538 2.776740 2.129936 4.242740 2.486410 2.135145 5.295169 5.207993 2.694050 3.771083 3.746865 2.990651 4.738194 4.159329 3.586131 4.886241 3.781406 0.000000 8.635631 4.365060 5.600654 6.025510 7.605089 3.413372 2.196764 3.385988 1.090776 2.197081 2.963866 4.393756 4.667233 2.774657 4.290757 5.318440 6.658507 5.481588 6.203265 6.462492 7.090464 7.202245 7.186777 2.430997 3.812169 0.000000 8.202078 4.176543 4.392552 4.618115 6.468570 2.834300 2.177126 2.745640 1.097045 2.171296 2.825753 3.279337 4.254594 3.193809 4.296497 4.871904 5.621827 5.408253 5.413993 6.337772 6.342368 5.885193 6.739415 3.046264 2.680646 1.767493 0.000000 5.991026 4.425042 4.980633 4.907205 6.544841 3.420960 3.391523 2.195090 2.207642 1.091899 4.731259 4.393702 3.019213 5.181860 5.940454 3.010999 5.999951 3.112122 3.777817 3.933474 4.483637 5.894711 4.530725 3.716981 2.382737 2.670815 2.495246 0.000000 6.947669 3.439978 5.066959 5.410890 6.588943 2.922637 2.729157 2.173877 2.161444 1.096420 4.217517 4.334391 2.730747 4.702716 5.120356 3.288982 5.846552 3.269279 4.484520 4.438392 5.404600 6.291665 5.364607 2.529016 3.030376 2.469092 3.068649 1.765995 0.000000 10.483472 3.775965 4.029609 4.850331 6.173157 2.870112 2.161825 4.014528 2.936780 4.165457 1.096152 2.605251 5.399754 2.134840 2.155135 6.529973 5.010483 7.339574 7.068444 8.488827 8.252458 6.017419 8.879125 3.040184 4.097846 3.451286 2.734329 4.927601 4.771723 0.000000 8.852590 3.375343 2.063790 2.566102 4.232309 2.173182 2.768066 2.824394 3.169084 3.652825 2.976112 1.088424 4.057393 4.233973 3.802333 5.020204 3.328885 6.110595 5.212836 7.159152 6.401396 3.805323 7.265028 3.787204 2.423381 4.158307 2.724562 4.215783 4.525007 2.326308 0.000000 9.971930 2.631342 2.061165 3.261614 3.959747 2.178651 2.884505 3.514317 3.994838 4.490766 2.765589 1.087544 4.428598 4.272928 2.797434 5.721560 2.717661 6.827349 6.100939 8.041244 7.427162 4.124672 8.282306 3.602505 3.561720 4.892915 3.943289 5.324117 5.061497 2.397248 1.770732 0.000000 6.515467 2.796295 2.847758 3.020847 3.240847 2.815592 4.229334 2.167244 4.530533 3.519651 5.479718 3.361479 1.094987 6.749659 5.859565 2.130558 2.988999 3.346939 2.677262 4.519244 4.042303 3.196318 4.773774 4.430066 2.498286 5.481189 4.868895 3.986295 3.740088 5.592233 4.015715 4.158134 0.000000 6.538239 2.670332 4.157043 4.527523 4.915607 2.900313 3.821322 2.161851 4.014955 2.822665 5.273219 4.103105 1.092729 6.295347 5.682967 2.143008 4.417143 2.660994 3.387506 4.041527 4.556620 4.921415 4.794663 3.632820 3.041026 4.721802 4.698749 3.400323 2.526543 5.698560 4.731850 4.822598 1.763283 0.000000 8.606710 0.965737 2.711483 3.742118 3.607288 1.991410 3.271865 2.712413 4.288058 3.886430 4.190386 2.639845 2.579036 5.571908 4.077426 4.062738 2.621114 5.021576 4.824181 6.358949 6.201501 4.104547 6.839570 3.275424 3.384420 5.155452 4.800418 4.789350 3.941761 4.495305 3.655999 2.903459 2.209041 2.504278 0.000000 12.176882 5.406139 6.462883 7.327108 8.563412 4.819645 3.488174 5.888141 4.040347 5.497921 2.173926 5.010723 7.243450 1.094281 2.679976 8.352522 7.331844 8.871415 9.106445 10.014461 10.224628 8.489286 10.622631 3.778382 6.193127 3.835702 4.107930 6.236290 5.787750 2.506444 4.804979 4.674733 7.628032 7.272647 6.302432 0.000000 10.726818 5.190510 6.098457 6.714221 8.273364 4.274966 2.842937 4.921252 2.714182 4.230925 2.195338 4.670979 6.365193 1.092277 3.471744 7.248119 7.164175 7.651585 7.974758 8.674337 8.963016 7.965019 9.264640 3.303859 5.148051 2.343868 2.683047 4.781806 4.630968 2.459556 4.267837 4.731477 6.925978 6.489304 6.069325 1.765518 0.000000 11.233566 4.729103 6.449399 7.309189 8.491480 4.287499 2.761134 5.153450 3.207591 4.491604 2.180551 5.017025 6.370226 1.095851 2.811905 7.433585 7.279722 7.738829 8.386884 8.895466 9.469463 8.435737 9.679779 2.617590 5.705430 2.754280 3.712805 5.278124 4.503372 3.056388 4.994058 4.908233 6.927058 6.205040 5.689092 1.769248 1.770248 0.000000 12.437254 4.299139 5.395174 6.556386 7.199312 4.214070 3.501569 5.696207 4.773043 5.897517 2.177271 4.131962 6.782742 2.739902 1.094260 8.147269 5.887888 8.901840 8.870313 10.190686 10.161939 7.477457 10.744755 3.705144 6.080458 5.029471 4.968522 6.852493 6.135682 2.480757 4.373733 3.356628 6.845808 6.761634 5.052592 2.457240 3.716113 3.176565 0.000000 11.658014 3.376312 5.426520 6.619279 7.143768 3.637535 2.823305 5.024680 4.199736 5.082250 2.172668 4.184937 5.913992 2.741624 1.095708 7.302797 5.833909 7.877667 8.244217 9.213097 9.530498 7.484798 9.944723 2.503629 5.694900 4.365378 4.773350 6.124562 5.028748 3.066181 4.660973 3.668975 6.111317 5.644423 4.240616 2.988082 3.781946 2.602182 1.769458 0.000000 11.241568 2.707588 3.994266 5.271026 5.636417 2.926074 2.814029 4.497750 4.310856 5.048701 2.203796 2.904937 5.352582 3.480355 1.091378 6.796892 4.308292 7.650652 7.514312 8.981221 8.863154 6.049225 9.502483 2.992481 4.963235 4.863310 4.631899 6.070063 5.258554 2.550041 3.530475 2.121193 5.273115 5.323989 3.354802 3.709581 4.351391 3.813035 1.766704 1.762712 0.000000 9.803279 3.019019 2.131763 3.234880 2.154148 3.481062 4.815700 4.336886 5.891427 5.742993 5.174392 2.847589 4.321438 6.707733 4.817082 5.570486 1.078851 6.805501 5.794761 7.992758 7.141768 3.156714 8.117779 5.165977 4.460446 6.870815 6.029446 6.522442 6.095641 5.040091 3.804544 2.678111 3.486950 4.637607 2.415848 7.170709 7.230942 7.117647 5.445097 5.341837 3.797895 0.000000 4.877152 4.954003 6.132477 6.103366 6.867730 4.801183 5.274414 3.529458 4.761641 3.274894 6.816308 6.029749 2.740572 7.465454 7.547337 2.152246 6.595651 1.084413 3.388994 2.142403 3.872812 6.537756 3.376748 5.055207 4.126864 5.142131 5.408434 3.140744 2.778931 7.256141 6.342454 6.899928 3.668808 2.449855 4.934847 8.542707 7.373616 7.253028 8.616624 7.428966 7.421346 6.986348 0.000000 4.877024 5.041461 3.752476 2.890731 3.789073 4.485701 5.746816 3.328006 5.487679 4.394912 6.939765 4.558104 2.722839 8.087619 7.665789 2.152175 4.188734 3.388041 1.084567 3.872686 2.142547 2.905910 3.377485 6.233050 2.816295 6.441560 5.418884 4.249195 4.953247 6.757637 4.697950 5.551742 2.497732 3.718263 4.566434 8.972584 7.961291 8.440782 8.556678 8.105942 7.166115 5.102858 4.288971 0.000000 2.873673 7.273569 7.845792 7.434832 8.332041 6.920778 7.403117 5.438652 6.573330 5.111428 8.915735 7.934927 4.692270 9.462899 9.819294 3.416565 8.358601 2.158249 3.870968 1.082836 3.406674 7.744861 2.153328 7.336113 5.648965 6.876147 6.972702 4.489876 4.875003 9.213489 8.051874 8.919084 5.456783 4.736297 7.163912 10.549795 9.166500 9.316859 10.857401 9.782883 9.711074 8.936940 2.473381 4.955508 0.000000 2.872242 7.334558 6.163604 5.130970 6.045653 6.706349 7.748630 5.310830 7.119101 5.894690 9.011839 6.881987 4.682725 9.963312 9.911991 3.417098 6.622919 3.871244 2.157364 3.406298 1.082831 5.061206 2.153852 8.195208 4.775000 7.898309 6.981891 5.327077 6.373898 8.826518 6.830172 7.921049 4.748302 5.502910 6.915669 10.902756 9.647720 10.271755 10.810967 10.308659 9.518146 7.553945 4.955619 2.474577 4.298709 0.000000 7.375063 5.698936 3.137988 2.100677 2.153240 5.256271 6.685631 4.866081 6.862189 6.256462 7.414074 4.495911 4.622344 8.778884 7.848376 4.769152 3.141544 6.121742 3.915481 6.698831 4.743781 1.078793 6.096441 7.360059 4.193954 7.939578 6.569185 6.378588 6.959022 6.939140 4.658042 5.159384 3.839518 5.568430 5.072086 9.421288 8.795726 9.362345 8.512698 8.529548 7.115341 4.170044 6.897696 2.834838 7.780607 4.573032 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3772563 0.1293616 0.1048224 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= 1.05D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.05D-07 NBFU= 655 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39614632843 -1400.39614633 1 1.395090856524e+03 -7.496317887960e+03 2.591705060094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.42D+02 7.28D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 3.50D+01 1.08D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.64D-01 5.16D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.33D-03 2.76D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.17D-06 2.22D-04. 122 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.42D-09 9.84D-06. 34 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 9.16D-12 2.93D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 9.49D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 864 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.607 -3.355 345.527 32.584 -9.987 303.328 390.619 -1.166 354.480 37.464 -12.805 320.901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148459.100S Fri Jul 23 04:19:19 2021 1.96978297e+00 -7.90157377e-01 -9.35041106e-02 3.91606922e+02 -3.35473082e+00 3.45527157e+02 3.25835831e+01 -9.98677284e+00 3.03327554e+02 -6.0010 0.0017 0.0021 0.0023 6.9883 9.7568 28.8538 37.3537 38.2781 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 23-Jul-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 scrf=(smd,Solvent=Water) 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_RSS/water/CONF21/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RSS CONF21 water 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 2109.1782515830 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 -0.0594122516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.883751 0.000000 8.480076 3.018902 0.000000 7.639847 4.102755 1.361932 0.000000 8.592676 4.355234 2.196906 2.260371 0.000000 8.323353 1.442566 2.510568 3.373505 4.372866 0.000000 9.050416 2.410483 3.889162 4.696332 5.889479 1.565381 0.000000 6.766372 2.520243 2.984175 3.240995 4.538672 1.575804 2.494363 0.000000 8.151817 3.574254 4.529210 4.939102 6.530340 2.444877 1.537447 2.401198 0.000000 6.782474 3.414413 4.396616 4.609957 6.070049 2.473479 2.398634 1.535524 1.528520 0.000000 10.463303 3.328986 4.412811 5.342481 6.495177 2.664709 1.542744 3.876773 2.612522 3.840909 0.000000 8.907526 2.438374 1.463755 2.475126 3.618745 1.543567 2.579219 2.562517 3.379709 3.651251 2.957332 0.000000 6.071871 2.829282 3.434600 3.574995 4.247925 2.625053 3.762896 1.538645 3.803666 2.592271 5.179167 3.551941 0.000000 11.141570 4.654330 5.874295 6.688346 7.994103 3.986089 2.536639 4.926197 2.990179 4.433408 1.536515 4.412046 6.279992 0.000000 11.464133 3.265502 4.713699 5.889304 6.539855 3.235419 2.551170 4.717753 3.949949 4.939093 1.536652 3.421210 5.750101 2.504149 0.000000 4.562463 4.332852 4.467876 4.166156 5.001907 3.953605 4.929489 2.525969 4.554124 3.122953 6.382566 4.741399 1.510001 7.343662 7.128971 0.000000 8.993125 3.244163 1.344660 2.207183 1.328669 3.319941 4.775702 3.868167 5.612463 5.355636 5.273444 2.526835 3.865854 6.795163 5.224266 4.947085 0.000000 4.028818 5.164041 5.779534 5.530213 6.368585 4.855292 5.531002 3.413371 4.953801 3.426273 7.054423 5.871413 2.535328 7.807547 7.853720 1.398800 6.268159 0.000000 4.027453 5.212788 4.498258 3.795076 4.711101 4.684296 5.789373 3.298917 5.358233 4.068631 7.122181 5.074875 2.526288 8.147695 7.918726 1.400151 4.976396 2.402892 0.000000 2.734811 6.531649 6.852862 6.388517 7.292929 6.131246 6.767413 4.616360 6.008501 4.517279 8.269449 7.036401 3.822628 8.944276 9.161094 2.435393 7.363241 1.394770 2.788137 0.000000 2.734539 6.569526 5.800961 4.946144 5.884514 5.994477 6.981477 4.530793 6.348850 5.026261 8.327120 6.379171 3.815622 9.244955 9.216475 2.435533 6.287582 2.788425 1.393381 2.426687 0.000000 7.730988 4.709736 2.098127 1.321869 1.361465 4.317999 5.774132 4.150524 6.113009 5.612214 6.454484 3.508343 4.026671 7.865530 6.807735 4.495955 2.099442 5.892313 3.938862 6.672349 5.011620 0.000000 1.771469 7.114964 6.841021 6.123987 7.067037 6.595666 7.388716 5.053594 6.614646 5.194114 8.822726 7.233368 4.300478 9.587701 9.756130 2.790995 7.351002 2.396481 2.396068 1.390077 1.391037 6.282654 0.000000 9.272253 2.343460 4.593680 5.476935 6.403783 2.123192 1.097799 2.938392 2.127222 2.662956 2.137564 3.405176 3.889976 2.827355 2.679880 5.097980 5.277146 5.512447 6.151938 6.804127 7.336020 6.434766 7.598352 0.000000 6.519703 3.313039 2.683820 2.539344 4.268332 2.162021 3.087696 1.092538 2.776740 2.129936 4.242740 2.486410 2.135145 5.295169 5.207993 2.694050 3.771083 3.746865 2.990651 4.738194 4.159329 3.586131 4.886241 3.781406 0.000000 8.635631 4.365060 5.600654 6.025510 7.605089 3.413372 2.196764 3.385988 1.090776 2.197081 2.963866 4.393756 4.667233 2.774657 4.290757 5.318440 6.658507 5.481588 6.203265 6.462492 7.090464 7.202245 7.186777 2.430997 3.812169 0.000000 8.202078 4.176543 4.392552 4.618115 6.468570 2.834300 2.177126 2.745640 1.097045 2.171296 2.825753 3.279337 4.254594 3.193809 4.296497 4.871904 5.621827 5.408253 5.413993 6.337772 6.342368 5.885193 6.739415 3.046264 2.680646 1.767493 0.000000 5.991026 4.425042 4.980633 4.907205 6.544841 3.420960 3.391523 2.195090 2.207642 1.091899 4.731259 4.393702 3.019213 5.181860 5.940454 3.010999 5.999951 3.112122 3.777817 3.933474 4.483637 5.894711 4.530725 3.716981 2.382737 2.670815 2.495246 0.000000 6.947669 3.439978 5.066959 5.410890 6.588943 2.922637 2.729157 2.173877 2.161444 1.096420 4.217517 4.334391 2.730747 4.702716 5.120356 3.288982 5.846552 3.269279 4.484520 4.438392 5.404600 6.291665 5.364607 2.529016 3.030376 2.469092 3.068649 1.765995 0.000000 10.483472 3.775965 4.029609 4.850331 6.173157 2.870112 2.161825 4.014528 2.936780 4.165457 1.096152 2.605251 5.399754 2.134840 2.155135 6.529973 5.010483 7.339574 7.068444 8.488827 8.252458 6.017419 8.879125 3.040184 4.097846 3.451286 2.734329 4.927601 4.771723 0.000000 8.852590 3.375343 2.063790 2.566102 4.232309 2.173182 2.768066 2.824394 3.169084 3.652825 2.976112 1.088424 4.057393 4.233973 3.802333 5.020204 3.328885 6.110595 5.212836 7.159152 6.401396 3.805323 7.265028 3.787204 2.423381 4.158307 2.724562 4.215783 4.525007 2.326308 0.000000 9.971930 2.631342 2.061165 3.261614 3.959747 2.178651 2.884505 3.514317 3.994838 4.490766 2.765589 1.087544 4.428598 4.272928 2.797434 5.721560 2.717661 6.827349 6.100939 8.041244 7.427162 4.124672 8.282306 3.602505 3.561720 4.892915 3.943289 5.324117 5.061497 2.397248 1.770732 0.000000 6.515467 2.796295 2.847758 3.020847 3.240847 2.815592 4.229334 2.167244 4.530533 3.519651 5.479718 3.361479 1.094987 6.749659 5.859565 2.130558 2.988999 3.346939 2.677262 4.519244 4.042303 3.196318 4.773774 4.430066 2.498286 5.481189 4.868895 3.986295 3.740088 5.592233 4.015715 4.158134 0.000000 6.538239 2.670332 4.157043 4.527523 4.915607 2.900313 3.821322 2.161851 4.014955 2.822665 5.273219 4.103105 1.092729 6.295347 5.682967 2.143008 4.417143 2.660994 3.387506 4.041527 4.556620 4.921415 4.794663 3.632820 3.041026 4.721802 4.698749 3.400323 2.526543 5.698560 4.731850 4.822598 1.763283 0.000000 8.606710 0.965737 2.711483 3.742118 3.607288 1.991410 3.271865 2.712413 4.288058 3.886430 4.190386 2.639845 2.579036 5.571908 4.077426 4.062738 2.621114 5.021576 4.824181 6.358949 6.201501 4.104547 6.839570 3.275424 3.384420 5.155452 4.800418 4.789350 3.941761 4.495305 3.655999 2.903459 2.209041 2.504278 0.000000 12.176882 5.406139 6.462883 7.327108 8.563412 4.819645 3.488174 5.888141 4.040347 5.497921 2.173926 5.010723 7.243450 1.094281 2.679976 8.352522 7.331844 8.871415 9.106445 10.014461 10.224628 8.489286 10.622631 3.778382 6.193127 3.835702 4.107930 6.236290 5.787750 2.506444 4.804979 4.674733 7.628032 7.272647 6.302432 0.000000 10.726818 5.190510 6.098457 6.714221 8.273364 4.274966 2.842937 4.921252 2.714182 4.230925 2.195338 4.670979 6.365193 1.092277 3.471744 7.248119 7.164175 7.651585 7.974758 8.674337 8.963016 7.965019 9.264640 3.303859 5.148051 2.343868 2.683047 4.781806 4.630968 2.459556 4.267837 4.731477 6.925978 6.489304 6.069325 1.765518 0.000000 11.233566 4.729103 6.449399 7.309189 8.491480 4.287499 2.761134 5.153450 3.207591 4.491604 2.180551 5.017025 6.370226 1.095851 2.811905 7.433585 7.279722 7.738829 8.386884 8.895466 9.469463 8.435737 9.679779 2.617590 5.705430 2.754280 3.712805 5.278124 4.503372 3.056388 4.994058 4.908233 6.927058 6.205040 5.689092 1.769248 1.770248 0.000000 12.437254 4.299139 5.395174 6.556386 7.199312 4.214070 3.501569 5.696207 4.773043 5.897517 2.177271 4.131962 6.782742 2.739902 1.094260 8.147269 5.887888 8.901840 8.870313 10.190686 10.161939 7.477457 10.744755 3.705144 6.080458 5.029471 4.968522 6.852493 6.135682 2.480757 4.373733 3.356628 6.845808 6.761634 5.052592 2.457240 3.716113 3.176565 0.000000 11.658014 3.376312 5.426520 6.619279 7.143768 3.637535 2.823305 5.024680 4.199736 5.082250 2.172668 4.184937 5.913992 2.741624 1.095708 7.302797 5.833909 7.877667 8.244217 9.213097 9.530498 7.484798 9.944723 2.503629 5.694900 4.365378 4.773350 6.124562 5.028748 3.066181 4.660973 3.668975 6.111317 5.644423 4.240616 2.988082 3.781946 2.602182 1.769458 0.000000 11.241568 2.707588 3.994266 5.271026 5.636417 2.926074 2.814029 4.497750 4.310856 5.048701 2.203796 2.904937 5.352582 3.480355 1.091378 6.796892 4.308292 7.650652 7.514312 8.981221 8.863154 6.049225 9.502483 2.992481 4.963235 4.863310 4.631899 6.070063 5.258554 2.550041 3.530475 2.121193 5.273115 5.323989 3.354802 3.709581 4.351391 3.813035 1.766704 1.762712 0.000000 9.803279 3.019019 2.131763 3.234880 2.154148 3.481062 4.815700 4.336886 5.891427 5.742993 5.174392 2.847589 4.321438 6.707733 4.817082 5.570486 1.078851 6.805501 5.794761 7.992758 7.141768 3.156714 8.117779 5.165977 4.460446 6.870815 6.029446 6.522442 6.095641 5.040091 3.804544 2.678111 3.486950 4.637607 2.415848 7.170709 7.230942 7.117647 5.445097 5.341837 3.797895 0.000000 4.877152 4.954003 6.132477 6.103366 6.867730 4.801183 5.274414 3.529458 4.761641 3.274894 6.816308 6.029749 2.740572 7.465454 7.547337 2.152246 6.595651 1.084413 3.388994 2.142403 3.872812 6.537756 3.376748 5.055207 4.126864 5.142131 5.408434 3.140744 2.778931 7.256141 6.342454 6.899928 3.668808 2.449855 4.934847 8.542707 7.373616 7.253028 8.616624 7.428966 7.421346 6.986348 0.000000 4.877024 5.041461 3.752476 2.890731 3.789073 4.485701 5.746816 3.328006 5.487679 4.394912 6.939765 4.558104 2.722839 8.087619 7.665789 2.152175 4.188734 3.388041 1.084567 3.872686 2.142547 2.905910 3.377485 6.233050 2.816295 6.441560 5.418884 4.249195 4.953247 6.757637 4.697950 5.551742 2.497732 3.718263 4.566434 8.972584 7.961291 8.440782 8.556678 8.105942 7.166115 5.102858 4.288971 0.000000 2.873673 7.273569 7.845792 7.434832 8.332041 6.920778 7.403117 5.438652 6.573330 5.111428 8.915735 7.934927 4.692270 9.462899 9.819294 3.416565 8.358601 2.158249 3.870968 1.082836 3.406674 7.744861 2.153328 7.336113 5.648965 6.876147 6.972702 4.489876 4.875003 9.213489 8.051874 8.919084 5.456783 4.736297 7.163912 10.549795 9.166500 9.316859 10.857401 9.782883 9.711074 8.936940 2.473381 4.955508 0.000000 2.872242 7.334558 6.163604 5.130970 6.045653 6.706349 7.748630 5.310830 7.119101 5.894690 9.011839 6.881987 4.682725 9.963312 9.911991 3.417098 6.622919 3.871244 2.157364 3.406298 1.082831 5.061206 2.153852 8.195208 4.775000 7.898309 6.981891 5.327077 6.373898 8.826518 6.830172 7.921049 4.748302 5.502910 6.915669 10.902756 9.647720 10.271755 10.810967 10.308659 9.518146 7.553945 4.955619 2.474577 4.298709 0.000000 7.375063 5.698936 3.137988 2.100677 2.153240 5.256271 6.685631 4.866081 6.862189 6.256462 7.414074 4.495911 4.622344 8.778884 7.848376 4.769152 3.141544 6.121742 3.915481 6.698831 4.743781 1.078793 6.096441 7.360059 4.193954 7.939578 6.569185 6.378588 6.959022 6.939140 4.658042 5.159384 3.839518 5.568430 5.072086 9.421288 8.795726 9.362345 8.512698 8.529548 7.115341 4.170044 6.897696 2.834838 7.780607 4.573032 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3772563 0.1293616 0.1048224 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= 1.05D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.05D-07 NBFU= 655 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39614632846 -1400.39614633 1 1.395090855411e+03 -7.496317887494e+03 2.591705060741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. PT1309.800S Fri Jul 23 04:20:52 2021 GINC-BELVIS19 PAULAPLA 23-Jul-2021 0 Wavefunction ipconazole_RSS CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3961463 RMSD=6.076e-09 Dipole=-2.1211803,-0.0127898,-0.1164751 Quadrupole=-2.6876299,-2.5541829,5.2418128,1.6503708,-3.3029751,2.6404597 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3695144097 -3.1660789417 0.4320209747 0 -1.9803934458 1.3751740283 -1.6360458021 0 -0.8813989513 2.5434003127 0.9215368254 0 0.127180993 2.2254707637 1.7797589501 0 0.6859378983 4.037014666 0.548752599 0 -1.9662290281 0.683831331 -0.370012625 0 -3.1778039925 -0.3071277087 -0.392463535 0 -0.6942746549 -0.2257034609 -0.1749802697 0 -2.6255188618 -1.5841262365 0.2617539113 0 -1.205282575 -1.6685559321 -0.296970071 0 -4.5351007619 0.1947735407 0.142231627 0 -2.0764766804 1.710606766 0.777234744 0 0.4956053283 0.1211713613 -1.0867325229 0 -5.5488941403 -0.9562598956 0.2329124846 0 -5.1188178089 1.3123872771 -0.7361263232 0 1.7251018874 -0.6833538589 -0.7386220024 0 -0.5264486412 3.6206550766 0.1992885646 0 2.0285792198 -1.8720727604 -1.4105518266 0 2.569893253 -0.273829747 0.3001466451 0 3.1397476881 -2.639325855 -1.0612514346 0 3.6856806175 -1.0241509288 0.6655887296 0 1.0386577221 3.1456473509 1.5155197541 0 3.9539812316 -2.2028970597 -0.022566301 0 -3.3200927035 -0.539137716 -1.4559892526 0 -0.3626409358 -0.0890158086 0.8569956278 0 -3.2279205582 -2.4627865533 0.0275289067 0 -2.6032109467 -1.4745149907 1.3530811063 0 -0.5661989828 -2.3790789406 0.2312078608 0 -1.2386230768 -1.9716867763 -1.3501261756 0 -4.3938675553 0.582649749 1.1576896749 0 -2.2234359861 1.1975734115 1.7258482677 0 -2.9124067976 2.3853417191 0.6078063781 0 0.7338356167 1.1856184109 -0.9908358343 0 0.2176207381 -0.0591819744 -2.1280081502 0 -1.2103887228 1.9540027781 -1.7045855497 0 -6.5283698546 -0.5766276611 0.5394357994 0 -5.2458522328 -1.7158798385 0.9569370382 0 -5.6693505928 -1.4450938255 -0.7404435201 0 -6.0608438795 1.6786577334 -0.3167964965 0 -5.3257596649 0.9316981268 -1.7425190165 0 -4.4454253163 2.1647565708 -0.8415577744 0 -1.1736169263 4.0692834239 -0.538155857 0 1.3900347696 -2.2083158125 -2.2199677752 0 2.3555567108 0.6473534173 0.8309647901 0 3.3651207452 -3.5571816861 -1.5897217849 0 4.3341181799 -0.6953809278 1.4680611611 0 1.9787795311 3.1819889736 2.0433883086 Gaussian 16 23-Jul-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RSS/water/CONF21/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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_RSS CONF21 water 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 2109.1782515830 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 -0.0594122516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.883751 0.000000 8.480076 3.018902 0.000000 7.639847 4.102755 1.361932 0.000000 8.592676 4.355234 2.196906 2.260371 0.000000 8.323353 1.442566 2.510568 3.373505 4.372866 0.000000 9.050416 2.410483 3.889162 4.696332 5.889479 1.565381 0.000000 6.766372 2.520243 2.984175 3.240995 4.538672 1.575804 2.494363 0.000000 8.151817 3.574254 4.529210 4.939102 6.530340 2.444877 1.537447 2.401198 0.000000 6.782474 3.414413 4.396616 4.609957 6.070049 2.473479 2.398634 1.535524 1.528520 0.000000 10.463303 3.328986 4.412811 5.342481 6.495177 2.664709 1.542744 3.876773 2.612522 3.840909 0.000000 8.907526 2.438374 1.463755 2.475126 3.618745 1.543567 2.579219 2.562517 3.379709 3.651251 2.957332 0.000000 6.071871 2.829282 3.434600 3.574995 4.247925 2.625053 3.762896 1.538645 3.803666 2.592271 5.179167 3.551941 0.000000 11.141570 4.654330 5.874295 6.688346 7.994103 3.986089 2.536639 4.926197 2.990179 4.433408 1.536515 4.412046 6.279992 0.000000 11.464133 3.265502 4.713699 5.889304 6.539855 3.235419 2.551170 4.717753 3.949949 4.939093 1.536652 3.421210 5.750101 2.504149 0.000000 4.562463 4.332852 4.467876 4.166156 5.001907 3.953605 4.929489 2.525969 4.554124 3.122953 6.382566 4.741399 1.510001 7.343662 7.128971 0.000000 8.993125 3.244163 1.344660 2.207183 1.328669 3.319941 4.775702 3.868167 5.612463 5.355636 5.273444 2.526835 3.865854 6.795163 5.224266 4.947085 0.000000 4.028818 5.164041 5.779534 5.530213 6.368585 4.855292 5.531002 3.413371 4.953801 3.426273 7.054423 5.871413 2.535328 7.807547 7.853720 1.398800 6.268159 0.000000 4.027453 5.212788 4.498258 3.795076 4.711101 4.684296 5.789373 3.298917 5.358233 4.068631 7.122181 5.074875 2.526288 8.147695 7.918726 1.400151 4.976396 2.402892 0.000000 2.734811 6.531649 6.852862 6.388517 7.292929 6.131246 6.767413 4.616360 6.008501 4.517279 8.269449 7.036401 3.822628 8.944276 9.161094 2.435393 7.363241 1.394770 2.788137 0.000000 2.734539 6.569526 5.800961 4.946144 5.884514 5.994477 6.981477 4.530793 6.348850 5.026261 8.327120 6.379171 3.815622 9.244955 9.216475 2.435533 6.287582 2.788425 1.393381 2.426687 0.000000 7.730988 4.709736 2.098127 1.321869 1.361465 4.317999 5.774132 4.150524 6.113009 5.612214 6.454484 3.508343 4.026671 7.865530 6.807735 4.495955 2.099442 5.892313 3.938862 6.672349 5.011620 0.000000 1.771469 7.114964 6.841021 6.123987 7.067037 6.595666 7.388716 5.053594 6.614646 5.194114 8.822726 7.233368 4.300478 9.587701 9.756130 2.790995 7.351002 2.396481 2.396068 1.390077 1.391037 6.282654 0.000000 9.272253 2.343460 4.593680 5.476935 6.403783 2.123192 1.097799 2.938392 2.127222 2.662956 2.137564 3.405176 3.889976 2.827355 2.679880 5.097980 5.277146 5.512447 6.151938 6.804127 7.336020 6.434766 7.598352 0.000000 6.519703 3.313039 2.683820 2.539344 4.268332 2.162021 3.087696 1.092538 2.776740 2.129936 4.242740 2.486410 2.135145 5.295169 5.207993 2.694050 3.771083 3.746865 2.990651 4.738194 4.159329 3.586131 4.886241 3.781406 0.000000 8.635631 4.365060 5.600654 6.025510 7.605089 3.413372 2.196764 3.385988 1.090776 2.197081 2.963866 4.393756 4.667233 2.774657 4.290757 5.318440 6.658507 5.481588 6.203265 6.462492 7.090464 7.202245 7.186777 2.430997 3.812169 0.000000 8.202078 4.176543 4.392552 4.618115 6.468570 2.834300 2.177126 2.745640 1.097045 2.171296 2.825753 3.279337 4.254594 3.193809 4.296497 4.871904 5.621827 5.408253 5.413993 6.337772 6.342368 5.885193 6.739415 3.046264 2.680646 1.767493 0.000000 5.991026 4.425042 4.980633 4.907205 6.544841 3.420960 3.391523 2.195090 2.207642 1.091899 4.731259 4.393702 3.019213 5.181860 5.940454 3.010999 5.999951 3.112122 3.777817 3.933474 4.483637 5.894711 4.530725 3.716981 2.382737 2.670815 2.495246 0.000000 6.947669 3.439978 5.066959 5.410890 6.588943 2.922637 2.729157 2.173877 2.161444 1.096420 4.217517 4.334391 2.730747 4.702716 5.120356 3.288982 5.846552 3.269279 4.484520 4.438392 5.404600 6.291665 5.364607 2.529016 3.030376 2.469092 3.068649 1.765995 0.000000 10.483472 3.775965 4.029609 4.850331 6.173157 2.870112 2.161825 4.014528 2.936780 4.165457 1.096152 2.605251 5.399754 2.134840 2.155135 6.529973 5.010483 7.339574 7.068444 8.488827 8.252458 6.017419 8.879125 3.040184 4.097846 3.451286 2.734329 4.927601 4.771723 0.000000 8.852590 3.375343 2.063790 2.566102 4.232309 2.173182 2.768066 2.824394 3.169084 3.652825 2.976112 1.088424 4.057393 4.233973 3.802333 5.020204 3.328885 6.110595 5.212836 7.159152 6.401396 3.805323 7.265028 3.787204 2.423381 4.158307 2.724562 4.215783 4.525007 2.326308 0.000000 9.971930 2.631342 2.061165 3.261614 3.959747 2.178651 2.884505 3.514317 3.994838 4.490766 2.765589 1.087544 4.428598 4.272928 2.797434 5.721560 2.717661 6.827349 6.100939 8.041244 7.427162 4.124672 8.282306 3.602505 3.561720 4.892915 3.943289 5.324117 5.061497 2.397248 1.770732 0.000000 6.515467 2.796295 2.847758 3.020847 3.240847 2.815592 4.229334 2.167244 4.530533 3.519651 5.479718 3.361479 1.094987 6.749659 5.859565 2.130558 2.988999 3.346939 2.677262 4.519244 4.042303 3.196318 4.773774 4.430066 2.498286 5.481189 4.868895 3.986295 3.740088 5.592233 4.015715 4.158134 0.000000 6.538239 2.670332 4.157043 4.527523 4.915607 2.900313 3.821322 2.161851 4.014955 2.822665 5.273219 4.103105 1.092729 6.295347 5.682967 2.143008 4.417143 2.660994 3.387506 4.041527 4.556620 4.921415 4.794663 3.632820 3.041026 4.721802 4.698749 3.400323 2.526543 5.698560 4.731850 4.822598 1.763283 0.000000 8.606710 0.965737 2.711483 3.742118 3.607288 1.991410 3.271865 2.712413 4.288058 3.886430 4.190386 2.639845 2.579036 5.571908 4.077426 4.062738 2.621114 5.021576 4.824181 6.358949 6.201501 4.104547 6.839570 3.275424 3.384420 5.155452 4.800418 4.789350 3.941761 4.495305 3.655999 2.903459 2.209041 2.504278 0.000000 12.176882 5.406139 6.462883 7.327108 8.563412 4.819645 3.488174 5.888141 4.040347 5.497921 2.173926 5.010723 7.243450 1.094281 2.679976 8.352522 7.331844 8.871415 9.106445 10.014461 10.224628 8.489286 10.622631 3.778382 6.193127 3.835702 4.107930 6.236290 5.787750 2.506444 4.804979 4.674733 7.628032 7.272647 6.302432 0.000000 10.726818 5.190510 6.098457 6.714221 8.273364 4.274966 2.842937 4.921252 2.714182 4.230925 2.195338 4.670979 6.365193 1.092277 3.471744 7.248119 7.164175 7.651585 7.974758 8.674337 8.963016 7.965019 9.264640 3.303859 5.148051 2.343868 2.683047 4.781806 4.630968 2.459556 4.267837 4.731477 6.925978 6.489304 6.069325 1.765518 0.000000 11.233566 4.729103 6.449399 7.309189 8.491480 4.287499 2.761134 5.153450 3.207591 4.491604 2.180551 5.017025 6.370226 1.095851 2.811905 7.433585 7.279722 7.738829 8.386884 8.895466 9.469463 8.435737 9.679779 2.617590 5.705430 2.754280 3.712805 5.278124 4.503372 3.056388 4.994058 4.908233 6.927058 6.205040 5.689092 1.769248 1.770248 0.000000 12.437254 4.299139 5.395174 6.556386 7.199312 4.214070 3.501569 5.696207 4.773043 5.897517 2.177271 4.131962 6.782742 2.739902 1.094260 8.147269 5.887888 8.901840 8.870313 10.190686 10.161939 7.477457 10.744755 3.705144 6.080458 5.029471 4.968522 6.852493 6.135682 2.480757 4.373733 3.356628 6.845808 6.761634 5.052592 2.457240 3.716113 3.176565 0.000000 11.658014 3.376312 5.426520 6.619279 7.143768 3.637535 2.823305 5.024680 4.199736 5.082250 2.172668 4.184937 5.913992 2.741624 1.095708 7.302797 5.833909 7.877667 8.244217 9.213097 9.530498 7.484798 9.944723 2.503629 5.694900 4.365378 4.773350 6.124562 5.028748 3.066181 4.660973 3.668975 6.111317 5.644423 4.240616 2.988082 3.781946 2.602182 1.769458 0.000000 11.241568 2.707588 3.994266 5.271026 5.636417 2.926074 2.814029 4.497750 4.310856 5.048701 2.203796 2.904937 5.352582 3.480355 1.091378 6.796892 4.308292 7.650652 7.514312 8.981221 8.863154 6.049225 9.502483 2.992481 4.963235 4.863310 4.631899 6.070063 5.258554 2.550041 3.530475 2.121193 5.273115 5.323989 3.354802 3.709581 4.351391 3.813035 1.766704 1.762712 0.000000 9.803279 3.019019 2.131763 3.234880 2.154148 3.481062 4.815700 4.336886 5.891427 5.742993 5.174392 2.847589 4.321438 6.707733 4.817082 5.570486 1.078851 6.805501 5.794761 7.992758 7.141768 3.156714 8.117779 5.165977 4.460446 6.870815 6.029446 6.522442 6.095641 5.040091 3.804544 2.678111 3.486950 4.637607 2.415848 7.170709 7.230942 7.117647 5.445097 5.341837 3.797895 0.000000 4.877152 4.954003 6.132477 6.103366 6.867730 4.801183 5.274414 3.529458 4.761641 3.274894 6.816308 6.029749 2.740572 7.465454 7.547337 2.152246 6.595651 1.084413 3.388994 2.142403 3.872812 6.537756 3.376748 5.055207 4.126864 5.142131 5.408434 3.140744 2.778931 7.256141 6.342454 6.899928 3.668808 2.449855 4.934847 8.542707 7.373616 7.253028 8.616624 7.428966 7.421346 6.986348 0.000000 4.877024 5.041461 3.752476 2.890731 3.789073 4.485701 5.746816 3.328006 5.487679 4.394912 6.939765 4.558104 2.722839 8.087619 7.665789 2.152175 4.188734 3.388041 1.084567 3.872686 2.142547 2.905910 3.377485 6.233050 2.816295 6.441560 5.418884 4.249195 4.953247 6.757637 4.697950 5.551742 2.497732 3.718263 4.566434 8.972584 7.961291 8.440782 8.556678 8.105942 7.166115 5.102858 4.288971 0.000000 2.873673 7.273569 7.845792 7.434832 8.332041 6.920778 7.403117 5.438652 6.573330 5.111428 8.915735 7.934927 4.692270 9.462899 9.819294 3.416565 8.358601 2.158249 3.870968 1.082836 3.406674 7.744861 2.153328 7.336113 5.648965 6.876147 6.972702 4.489876 4.875003 9.213489 8.051874 8.919084 5.456783 4.736297 7.163912 10.549795 9.166500 9.316859 10.857401 9.782883 9.711074 8.936940 2.473381 4.955508 0.000000 2.872242 7.334558 6.163604 5.130970 6.045653 6.706349 7.748630 5.310830 7.119101 5.894690 9.011839 6.881987 4.682725 9.963312 9.911991 3.417098 6.622919 3.871244 2.157364 3.406298 1.082831 5.061206 2.153852 8.195208 4.775000 7.898309 6.981891 5.327077 6.373898 8.826518 6.830172 7.921049 4.748302 5.502910 6.915669 10.902756 9.647720 10.271755 10.810967 10.308659 9.518146 7.553945 4.955619 2.474577 4.298709 0.000000 7.375063 5.698936 3.137988 2.100677 2.153240 5.256271 6.685631 4.866081 6.862189 6.256462 7.414074 4.495911 4.622344 8.778884 7.848376 4.769152 3.141544 6.121742 3.915481 6.698831 4.743781 1.078793 6.096441 7.360059 4.193954 7.939578 6.569185 6.378588 6.959022 6.939140 4.658042 5.159384 3.839518 5.568430 5.072086 9.421288 8.795726 9.362345 8.512698 8.529548 7.115341 4.170044 6.897696 2.834838 7.780607 4.573032 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3772563 0.1293616 0.1048224 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= 1.05D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.05D-07 NBFU= 655 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39614632846 -1400.39614633 1 1.395090855411e+03 -7.496317887494e+03 2.591705060741e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0852 243.81 0.0082 0.000 88 91 0.34272 89 90 0.58668 89 91 -0.14540 -1400.20926902 2 Singlet-A 5.5795 222.21 0.2266 0.000 88 90 -0.25426 89 90 0.17161 89 91 0.62691 3 Singlet-A 5.7809 214.47 0.0064 0.000 89 92 0.69194 4 Singlet-A 5.8157 213.19 0.0017 0.000 89 93 0.49762 89 94 0.44202 89 95 0.14235 5 Singlet-A 6.0458 205.08 0.0038 0.000 89 93 -0.41800 89 94 0.52762 89 95 -0.18423 6 Singlet-A 6.1156 202.74 0.0127 0.000 87 90 0.69327 7 Singlet-A 6.1848 200.47 0.0384 0.000 87 91 0.66636 87 92 0.13595 88 90 -0.11902 8 Singlet-A 6.2930 197.02 0.0292 0.000 84 92 0.12686 85 92 0.29272 86 92 0.14475 87 91 -0.12000 87 92 0.50842 88 91 0.22413 89 90 -0.12770 9 Singlet-A 6.3308 195.84 0.3004 0.000 84 92 -0.11879 85 92 -0.20288 86 90 0.14478 87 91 0.13240 87 92 -0.13219 88 90 0.22763 88 91 0.42886 88 93 0.10375 89 90 -0.23897 89 91 0.12419 10 Singlet-A 6.3778 194.40 0.0625 0.000 84 92 0.20497 85 90 -0.11256 85 92 0.37465 86 90 0.17612 86 92 -0.16090 87 92 -0.21863 88 90 0.22838 88 92 -0.28454 PT59034.200S Fri Jul 23 05:23:36 2021 GINC-BELVIS19 PAULAPLA 23-Jul-2021 0 Electronic spectrum ipconazole_RSS CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3961463 RMSD=6.687e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3695144097 -3.1660789417 0.4320209747 0 -1.9803934458 1.3751740283 -1.6360458021 0 -0.8813989513 2.5434003127 0.9215368254 0 0.127180993 2.2254707637 1.7797589501 0 0.6859378983 4.037014666 0.548752599 0 -1.9662290281 0.683831331 -0.370012625 0 -3.1778039925 -0.3071277087 -0.392463535 0 -0.6942746549 -0.2257034609 -0.1749802697 0 -2.6255188618 -1.5841262365 0.2617539113 0 -1.205282575 -1.6685559321 -0.296970071 0 -4.5351007619 0.1947735407 0.142231627 0 -2.0764766804 1.710606766 0.777234744 0 0.4956053283 0.1211713613 -1.0867325229 0 -5.5488941403 -0.9562598956 0.2329124846 0 -5.1188178089 1.3123872771 -0.7361263232 0 1.7251018874 -0.6833538589 -0.7386220024 0 -0.5264486412 3.6206550766 0.1992885646 0 2.0285792198 -1.8720727604 -1.4105518266 0 2.569893253 -0.273829747 0.3001466451 0 3.1397476881 -2.639325855 -1.0612514346 0 3.6856806175 -1.0241509288 0.6655887296 0 1.0386577221 3.1456473509 1.5155197541 0 3.9539812316 -2.2028970597 -0.022566301 0 -3.3200927035 -0.539137716 -1.4559892526 0 -0.3626409358 -0.0890158086 0.8569956278 0 -3.2279205582 -2.4627865533 0.0275289067 0 -2.6032109467 -1.4745149907 1.3530811063 0 -0.5661989828 -2.3790789406 0.2312078608 0 -1.2386230768 -1.9716867763 -1.3501261756 0 -4.3938675553 0.582649749 1.1576896749 0 -2.2234359861 1.1975734115 1.7258482677 0 -2.9124067976 2.3853417191 0.6078063781 0 0.7338356167 1.1856184109 -0.9908358343 0 0.2176207381 -0.0591819744 -2.1280081502 0 -1.2103887228 1.9540027781 -1.7045855497 0 -6.5283698546 -0.5766276611 0.5394357994 0 -5.2458522328 -1.7158798385 0.9569370382 0 -5.6693505928 -1.4450938255 -0.7404435201 0 -6.0608438795 1.6786577334 -0.3167964965 0 -5.3257596649 0.9316981268 -1.7425190165 0 -4.4454253163 2.1647565708 -0.8415577744 0 -1.1736169263 4.0692834239 -0.538155857 0 1.3900347696 -2.2083158125 -2.2199677752 0 2.3555567108 0.6473534173 0.8309647901 0 3.3651207452 -3.5571816861 -1.5897217849 0 4.3341181799 -0.6953809278 1.4680611611 0 1.9787795311 3.1819889736 2.0433883086 Gaussian 16 23-Jul-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RSS/water/CONF21/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RSS CONF21 water 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 2109.1782515830 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 -0.0594122516 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.883751 0.000000 8.480076 3.018902 0.000000 7.639847 4.102755 1.361932 0.000000 8.592676 4.355234 2.196906 2.260371 0.000000 8.323353 1.442566 2.510568 3.373505 4.372866 0.000000 9.050416 2.410483 3.889162 4.696332 5.889479 1.565381 0.000000 6.766372 2.520243 2.984175 3.240995 4.538672 1.575804 2.494363 0.000000 8.151817 3.574254 4.529210 4.939102 6.530340 2.444877 1.537447 2.401198 0.000000 6.782474 3.414413 4.396616 4.609957 6.070049 2.473479 2.398634 1.535524 1.528520 0.000000 10.463303 3.328986 4.412811 5.342481 6.495177 2.664709 1.542744 3.876773 2.612522 3.840909 0.000000 8.907526 2.438374 1.463755 2.475126 3.618745 1.543567 2.579219 2.562517 3.379709 3.651251 2.957332 0.000000 6.071871 2.829282 3.434600 3.574995 4.247925 2.625053 3.762896 1.538645 3.803666 2.592271 5.179167 3.551941 0.000000 11.141570 4.654330 5.874295 6.688346 7.994103 3.986089 2.536639 4.926197 2.990179 4.433408 1.536515 4.412046 6.279992 0.000000 11.464133 3.265502 4.713699 5.889304 6.539855 3.235419 2.551170 4.717753 3.949949 4.939093 1.536652 3.421210 5.750101 2.504149 0.000000 4.562463 4.332852 4.467876 4.166156 5.001907 3.953605 4.929489 2.525969 4.554124 3.122953 6.382566 4.741399 1.510001 7.343662 7.128971 0.000000 8.993125 3.244163 1.344660 2.207183 1.328669 3.319941 4.775702 3.868167 5.612463 5.355636 5.273444 2.526835 3.865854 6.795163 5.224266 4.947085 0.000000 4.028818 5.164041 5.779534 5.530213 6.368585 4.855292 5.531002 3.413371 4.953801 3.426273 7.054423 5.871413 2.535328 7.807547 7.853720 1.398800 6.268159 0.000000 4.027453 5.212788 4.498258 3.795076 4.711101 4.684296 5.789373 3.298917 5.358233 4.068631 7.122181 5.074875 2.526288 8.147695 7.918726 1.400151 4.976396 2.402892 0.000000 2.734811 6.531649 6.852862 6.388517 7.292929 6.131246 6.767413 4.616360 6.008501 4.517279 8.269449 7.036401 3.822628 8.944276 9.161094 2.435393 7.363241 1.394770 2.788137 0.000000 2.734539 6.569526 5.800961 4.946144 5.884514 5.994477 6.981477 4.530793 6.348850 5.026261 8.327120 6.379171 3.815622 9.244955 9.216475 2.435533 6.287582 2.788425 1.393381 2.426687 0.000000 7.730988 4.709736 2.098127 1.321869 1.361465 4.317999 5.774132 4.150524 6.113009 5.612214 6.454484 3.508343 4.026671 7.865530 6.807735 4.495955 2.099442 5.892313 3.938862 6.672349 5.011620 0.000000 1.771469 7.114964 6.841021 6.123987 7.067037 6.595666 7.388716 5.053594 6.614646 5.194114 8.822726 7.233368 4.300478 9.587701 9.756130 2.790995 7.351002 2.396481 2.396068 1.390077 1.391037 6.282654 0.000000 9.272253 2.343460 4.593680 5.476935 6.403783 2.123192 1.097799 2.938392 2.127222 2.662956 2.137564 3.405176 3.889976 2.827355 2.679880 5.097980 5.277146 5.512447 6.151938 6.804127 7.336020 6.434766 7.598352 0.000000 6.519703 3.313039 2.683820 2.539344 4.268332 2.162021 3.087696 1.092538 2.776740 2.129936 4.242740 2.486410 2.135145 5.295169 5.207993 2.694050 3.771083 3.746865 2.990651 4.738194 4.159329 3.586131 4.886241 3.781406 0.000000 8.635631 4.365060 5.600654 6.025510 7.605089 3.413372 2.196764 3.385988 1.090776 2.197081 2.963866 4.393756 4.667233 2.774657 4.290757 5.318440 6.658507 5.481588 6.203265 6.462492 7.090464 7.202245 7.186777 2.430997 3.812169 0.000000 8.202078 4.176543 4.392552 4.618115 6.468570 2.834300 2.177126 2.745640 1.097045 2.171296 2.825753 3.279337 4.254594 3.193809 4.296497 4.871904 5.621827 5.408253 5.413993 6.337772 6.342368 5.885193 6.739415 3.046264 2.680646 1.767493 0.000000 5.991026 4.425042 4.980633 4.907205 6.544841 3.420960 3.391523 2.195090 2.207642 1.091899 4.731259 4.393702 3.019213 5.181860 5.940454 3.010999 5.999951 3.112122 3.777817 3.933474 4.483637 5.894711 4.530725 3.716981 2.382737 2.670815 2.495246 0.000000 6.947669 3.439978 5.066959 5.410890 6.588943 2.922637 2.729157 2.173877 2.161444 1.096420 4.217517 4.334391 2.730747 4.702716 5.120356 3.288982 5.846552 3.269279 4.484520 4.438392 5.404600 6.291665 5.364607 2.529016 3.030376 2.469092 3.068649 1.765995 0.000000 10.483472 3.775965 4.029609 4.850331 6.173157 2.870112 2.161825 4.014528 2.936780 4.165457 1.096152 2.605251 5.399754 2.134840 2.155135 6.529973 5.010483 7.339574 7.068444 8.488827 8.252458 6.017419 8.879125 3.040184 4.097846 3.451286 2.734329 4.927601 4.771723 0.000000 8.852590 3.375343 2.063790 2.566102 4.232309 2.173182 2.768066 2.824394 3.169084 3.652825 2.976112 1.088424 4.057393 4.233973 3.802333 5.020204 3.328885 6.110595 5.212836 7.159152 6.401396 3.805323 7.265028 3.787204 2.423381 4.158307 2.724562 4.215783 4.525007 2.326308 0.000000 9.971930 2.631342 2.061165 3.261614 3.959747 2.178651 2.884505 3.514317 3.994838 4.490766 2.765589 1.087544 4.428598 4.272928 2.797434 5.721560 2.717661 6.827349 6.100939 8.041244 7.427162 4.124672 8.282306 3.602505 3.561720 4.892915 3.943289 5.324117 5.061497 2.397248 1.770732 0.000000 6.515467 2.796295 2.847758 3.020847 3.240847 2.815592 4.229334 2.167244 4.530533 3.519651 5.479718 3.361479 1.094987 6.749659 5.859565 2.130558 2.988999 3.346939 2.677262 4.519244 4.042303 3.196318 4.773774 4.430066 2.498286 5.481189 4.868895 3.986295 3.740088 5.592233 4.015715 4.158134 0.000000 6.538239 2.670332 4.157043 4.527523 4.915607 2.900313 3.821322 2.161851 4.014955 2.822665 5.273219 4.103105 1.092729 6.295347 5.682967 2.143008 4.417143 2.660994 3.387506 4.041527 4.556620 4.921415 4.794663 3.632820 3.041026 4.721802 4.698749 3.400323 2.526543 5.698560 4.731850 4.822598 1.763283 0.000000 8.606710 0.965737 2.711483 3.742118 3.607288 1.991410 3.271865 2.712413 4.288058 3.886430 4.190386 2.639845 2.579036 5.571908 4.077426 4.062738 2.621114 5.021576 4.824181 6.358949 6.201501 4.104547 6.839570 3.275424 3.384420 5.155452 4.800418 4.789350 3.941761 4.495305 3.655999 2.903459 2.209041 2.504278 0.000000 12.176882 5.406139 6.462883 7.327108 8.563412 4.819645 3.488174 5.888141 4.040347 5.497921 2.173926 5.010723 7.243450 1.094281 2.679976 8.352522 7.331844 8.871415 9.106445 10.014461 10.224628 8.489286 10.622631 3.778382 6.193127 3.835702 4.107930 6.236290 5.787750 2.506444 4.804979 4.674733 7.628032 7.272647 6.302432 0.000000 10.726818 5.190510 6.098457 6.714221 8.273364 4.274966 2.842937 4.921252 2.714182 4.230925 2.195338 4.670979 6.365193 1.092277 3.471744 7.248119 7.164175 7.651585 7.974758 8.674337 8.963016 7.965019 9.264640 3.303859 5.148051 2.343868 2.683047 4.781806 4.630968 2.459556 4.267837 4.731477 6.925978 6.489304 6.069325 1.765518 0.000000 11.233566 4.729103 6.449399 7.309189 8.491480 4.287499 2.761134 5.153450 3.207591 4.491604 2.180551 5.017025 6.370226 1.095851 2.811905 7.433585 7.279722 7.738829 8.386884 8.895466 9.469463 8.435737 9.679779 2.617590 5.705430 2.754280 3.712805 5.278124 4.503372 3.056388 4.994058 4.908233 6.927058 6.205040 5.689092 1.769248 1.770248 0.000000 12.437254 4.299139 5.395174 6.556386 7.199312 4.214070 3.501569 5.696207 4.773043 5.897517 2.177271 4.131962 6.782742 2.739902 1.094260 8.147269 5.887888 8.901840 8.870313 10.190686 10.161939 7.477457 10.744755 3.705144 6.080458 5.029471 4.968522 6.852493 6.135682 2.480757 4.373733 3.356628 6.845808 6.761634 5.052592 2.457240 3.716113 3.176565 0.000000 11.658014 3.376312 5.426520 6.619279 7.143768 3.637535 2.823305 5.024680 4.199736 5.082250 2.172668 4.184937 5.913992 2.741624 1.095708 7.302797 5.833909 7.877667 8.244217 9.213097 9.530498 7.484798 9.944723 2.503629 5.694900 4.365378 4.773350 6.124562 5.028748 3.066181 4.660973 3.668975 6.111317 5.644423 4.240616 2.988082 3.781946 2.602182 1.769458 0.000000 11.241568 2.707588 3.994266 5.271026 5.636417 2.926074 2.814029 4.497750 4.310856 5.048701 2.203796 2.904937 5.352582 3.480355 1.091378 6.796892 4.308292 7.650652 7.514312 8.981221 8.863154 6.049225 9.502483 2.992481 4.963235 4.863310 4.631899 6.070063 5.258554 2.550041 3.530475 2.121193 5.273115 5.323989 3.354802 3.709581 4.351391 3.813035 1.766704 1.762712 0.000000 9.803279 3.019019 2.131763 3.234880 2.154148 3.481062 4.815700 4.336886 5.891427 5.742993 5.174392 2.847589 4.321438 6.707733 4.817082 5.570486 1.078851 6.805501 5.794761 7.992758 7.141768 3.156714 8.117779 5.165977 4.460446 6.870815 6.029446 6.522442 6.095641 5.040091 3.804544 2.678111 3.486950 4.637607 2.415848 7.170709 7.230942 7.117647 5.445097 5.341837 3.797895 0.000000 4.877152 4.954003 6.132477 6.103366 6.867730 4.801183 5.274414 3.529458 4.761641 3.274894 6.816308 6.029749 2.740572 7.465454 7.547337 2.152246 6.595651 1.084413 3.388994 2.142403 3.872812 6.537756 3.376748 5.055207 4.126864 5.142131 5.408434 3.140744 2.778931 7.256141 6.342454 6.899928 3.668808 2.449855 4.934847 8.542707 7.373616 7.253028 8.616624 7.428966 7.421346 6.986348 0.000000 4.877024 5.041461 3.752476 2.890731 3.789073 4.485701 5.746816 3.328006 5.487679 4.394912 6.939765 4.558104 2.722839 8.087619 7.665789 2.152175 4.188734 3.388041 1.084567 3.872686 2.142547 2.905910 3.377485 6.233050 2.816295 6.441560 5.418884 4.249195 4.953247 6.757637 4.697950 5.551742 2.497732 3.718263 4.566434 8.972584 7.961291 8.440782 8.556678 8.105942 7.166115 5.102858 4.288971 0.000000 2.873673 7.273569 7.845792 7.434832 8.332041 6.920778 7.403117 5.438652 6.573330 5.111428 8.915735 7.934927 4.692270 9.462899 9.819294 3.416565 8.358601 2.158249 3.870968 1.082836 3.406674 7.744861 2.153328 7.336113 5.648965 6.876147 6.972702 4.489876 4.875003 9.213489 8.051874 8.919084 5.456783 4.736297 7.163912 10.549795 9.166500 9.316859 10.857401 9.782883 9.711074 8.936940 2.473381 4.955508 0.000000 2.872242 7.334558 6.163604 5.130970 6.045653 6.706349 7.748630 5.310830 7.119101 5.894690 9.011839 6.881987 4.682725 9.963312 9.911991 3.417098 6.622919 3.871244 2.157364 3.406298 1.082831 5.061206 2.153852 8.195208 4.775000 7.898309 6.981891 5.327077 6.373898 8.826518 6.830172 7.921049 4.748302 5.502910 6.915669 10.902756 9.647720 10.271755 10.810967 10.308659 9.518146 7.553945 4.955619 2.474577 4.298709 0.000000 7.375063 5.698936 3.137988 2.100677 2.153240 5.256271 6.685631 4.866081 6.862189 6.256462 7.414074 4.495911 4.622344 8.778884 7.848376 4.769152 3.141544 6.121742 3.915481 6.698831 4.743781 1.078793 6.096441 7.360059 4.193954 7.939578 6.569185 6.378588 6.959022 6.939140 4.658042 5.159384 3.839518 5.568430 5.072086 9.421288 8.795726 9.362345 8.512698 8.529548 7.115341 4.170044 6.897696 2.834838 7.780607 4.573032 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3772563 0.1293616 0.1048224 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= 1.20D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 6.89D-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= 1237 1232 1234 1237 1237 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40240645071 -1400.46030285328 -0.057896402567 -1400.46027021581 0.000032637472 -1400.46057630125 -0.000306085446 -1400.46060386824 -0.000027566983 -1400.46060750652 -0.000003638286 -1400.46060777982 -0.000000273296 -1400.46060780583 -0.000000026013 -1400.46060780983 -0.000000004002 -1400.46060780984 -0.000000000010 -1400.46060780955 0.000000000297 -1400.46060780972 -0.000000000177 -1400.46060781 12 1.394813934603e+03 -7.496412136419e+03 2.592011768992e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771671581 LenY= 3770085241 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. PT47565.500S Fri Jul 23 06:14:25 2021 GINC-BELVIS19 PAULAPLA 23-Jul-2021 0 Single Point ipconazole_RSS CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4606078 RMSD=3.198e-09 Dipole=-2.1258199,0.0092494,-0.1356837 Quadrupole=-2.8230317,-2.5831779,5.4062095,1.7390235,-3.2675392,2.5594271 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3695144097 -3.1660789417 0.4320209747 0 -1.9803934458 1.3751740283 -1.6360458021 0 -0.8813989513 2.5434003127 0.9215368254 0 0.127180993 2.2254707637 1.7797589501 0 0.6859378983 4.037014666 0.548752599 0 -1.9662290281 0.683831331 -0.370012625 0 -3.1778039925 -0.3071277087 -0.392463535 0 -0.6942746549 -0.2257034609 -0.1749802697 0 -2.6255188618 -1.5841262365 0.2617539113 0 -1.205282575 -1.6685559321 -0.296970071 0 -4.5351007619 0.1947735407 0.142231627 0 -2.0764766804 1.710606766 0.777234744 0 0.4956053283 0.1211713613 -1.0867325229 0 -5.5488941403 -0.9562598956 0.2329124846 0 -5.1188178089 1.3123872771 -0.7361263232 0 1.7251018874 -0.6833538589 -0.7386220024 0 -0.5264486412 3.6206550766 0.1992885646 0 2.0285792198 -1.8720727604 -1.4105518266 0 2.569893253 -0.273829747 0.3001466451 0 3.1397476881 -2.639325855 -1.0612514346 0 3.6856806175 -1.0241509288 0.6655887296 0 1.0386577221 3.1456473509 1.5155197541 0 3.9539812316 -2.2028970597 -0.022566301 0 -3.3200927035 -0.539137716 -1.4559892526 0 -0.3626409358 -0.0890158086 0.8569956278 0 -3.2279205582 -2.4627865533 0.0275289067 0 -2.6032109467 -1.4745149907 1.3530811063 0 -0.5661989828 -2.3790789406 0.2312078608 0 -1.2386230768 -1.9716867763 -1.3501261756 0 -4.3938675553 0.582649749 1.1576896749 0 -2.2234359861 1.1975734115 1.7258482677 0 -2.9124067976 2.3853417191 0.6078063781 0 0.7338356167 1.1856184109 -0.9908358343 0 0.2176207381 -0.0591819744 -2.1280081502 0 -1.2103887228 1.9540027781 -1.7045855497 0 -6.5283698546 -0.5766276611 0.5394357994 0 -5.2458522328 -1.7158798385 0.9569370382 0 -5.6693505928 -1.4450938255 -0.7404435201 0 -6.0608438795 1.6786577334 -0.3167964965 0 -5.3257596649 0.9316981268 -1.7425190165 0 -4.4454253163 2.1647565708 -0.8415577744 0 -1.1736169263 4.0692834239 -0.538155857 0 1.3900347696 -2.2083158125 -2.2199677752 0 2.3555567108 0.6473534173 0.8309647901 0 3.3651207452 -3.5571816861 -1.5897217849 0 4.3341181799 -0.6953809278 1.4680611611 0 1.9787795311 3.1819889736 2.0433883086