Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization ipconazole_RRR CONF37 water EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-2615804/Gau-12778.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615804/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF37/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_RRR CONF37 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 1.7347 1.4099 0.9683 1.3374 1.4467 1.33 1.3102 1.3142 1.3428 1.5533 1.5386 1.5399 1.5358 1.5491 1.0962 1.5336 1.5289 1.0961 1.541 1.0879 1.0921 1.0927 1.0901 1.5254 1.5275 1.0942 1.0905 1.0888 1.5025 1.093 1.0932 1.0918 1.0907 1.0927 1.0894 1.0931 1.0917 1.3936 1.3914 1.0785 1.386 1.0836 1.3881 1.0831 1.3865 1.0816 1.3846 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 108.4769 121.0395 109.4584 129.0929 102.6412 102.1661 115.548 108.3479 109.202 102.3104 111.0202 110.1391 101.3783 112.2981 111.3432 116.4388 108.9908 106.4194 104.818 115.472 105.5223 114.7028 108.6009 107.2191 106.5807 112.9955 109.1512 112.6911 110.051 105.3611 105.7417 111.1039 110.9935 110.8129 111.9099 106.3677 113.7984 110.0563 109.4178 108.8976 106.7371 107.7166 111.8217 108.2979 106.9161 110.1056 112.2134 107.2807 111.5456 110.3708 109.4896 109.0128 109.3147 106.9936 110.0052 112.5534 111.9702 106.904 107.2763 107.8641 112.6577 110.615 111.1681 107.3322 107.3897 107.4399 120.4845 121.3829 118.1177 110.625 122.9182 126.4528 121.4227 119.7609 118.8155 121.3916 119.8007 118.8062 119.0452 120.2632 120.6914 119.0721 120.2001 120.7272 115.1009 121.529 123.3701 119.4867 119.5625 120.9504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77.4244 -168.5277 -48.5531 174.0654 0.7715 -57.6889 63.8053 179.1201 114.1552 -124.3506 -9.0358 -0.988 179.6939 -173.581 7.1009 -0.3334 179.6781 0.7218 -179.9899 -0.2311 179.7572 160.8829 35.8951 -83.3307 43.4038 -81.584 159.1902 -74.0727 160.9395 41.7138 -160.7586 72.0229 -46.1817 -38.2495 -165.468 76.3273 79.8546 -47.3639 -165.5685 70.3727 -50.0723 -169.4902 -58.1673 -178.6123 61.9698 -170.7615 68.7935 -50.6244 -32.7955 -157.1007 86.0266 89.366 -34.9392 -151.8119 -150.3037 85.391 -31.4817 145.9546 -91.5089 26.6674 29.7195 152.256 -89.5677 -91.9764 30.5601 148.7364 17.8522 -102.4455 139.414 145.5408 25.2432 -92.8974 -94.5503 145.152 27.0115 -170.7434 67.9092 -49.6152 67.1864 -54.161 -171.6854 -53.487 -174.8344 67.6412 9.6478 130.1355 -111.3209 134.1404 -105.372 13.1717 -108.5848 11.9029 130.4465 174.5127 -66.3918 55.3249 51.3416 170.4371 -67.8462 -64.687 54.4085 176.1252 53.1371 -66.9914 173.7307 178.519 58.3905 -60.8874 -66.0831 173.7884 54.5105 77.876 -100.6926 -159.9909 21.4405 -43.354 138.0775 -178.7936 1.5568 -0.1792 -179.8287 178.7304 -1.7239 0.1291 179.6748 0.1372 -179.6964 179.79 -0.0437 -0.0386 179.7024 -179.5887 0.1522 -179.8185 -0.0417 0.0144 179.7912 179.7699 -0.0067 0.0304 -179.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2094.9342016793 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= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 7.89D-07 NBFU= 656 Berny optimization. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00355 0.00373 0.00397 0.00436 0.00499 0.00659 0.00766 0.00890 0.01488 0.01600 0.01728 0.02117 0.02201 0.02222 0.02228 0.02249 0.02267 0.02271 0.02275 0.02282 0.02305 0.02614 0.02660 0.03583 0.03630 0.03975 0.04066 0.04260 0.04287 0.04443 0.04810 0.04866 0.04905 0.05131 0.05244 0.05367 0.05403 0.05428 0.05503 0.05552 0.05626 0.05665 0.05704 0.05823 0.06125 0.06683 0.07191 0.07279 0.07379 0.07628 0.09246 0.09692 0.10241 0.10618 0.12734 0.12841 0.14256 0.15597 0.15916 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16025 0.16049 0.16169 0.16247 0.16536 0.17000 0.18149 0.19312 0.19887 0.21970 0.22002 0.22548 0.22925 0.23350 0.23366 0.24990 0.25000 0.25294 0.25717 0.26724 0.27301 0.28035 0.28575 0.28936 0.29013 0.29166 0.29587 0.30321 0.31206 0.32047 0.33208 0.34189 0.34224 0.34416 0.34454 0.34478 0.34491 0.34529 0.34576 0.34604 0.34620 0.34721 0.34766 0.34800 0.34971 0.35121 0.35509 0.35597 0.35773 0.35811 0.35963 0.36087 0.36211 0.36773 0.39572 0.41704 0.43098 0.43360 0.47096 0.47604 0.48051 0.49811 0.52160 0.53737 0.53996 0.56808 0.60378 0.65024 -2.76694733e-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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1.92871 1.93749 1.95225 1.86545 1.98377 1.92078 1.89616 1.90417 1.87234 1.88355 1.95372 1.88711 1.86439 1.90951 1.95173 1.89519 1.94609 1.91874 1.90180 1.90677 1.91069 1.87849 1.91798 1.96002 1.94235 1.87603 1.87864 1.88575 1.95802 1.92266 1.93551 1.88027 1.88367 1.88106 2.10168 2.11672 2.06406 1.92807 2.14226 2.21282 2.11857 2.08654 2.07807 2.11795 2.08780 2.07744 2.07229 2.10716 2.10373 2.07267 2.10576 2.10476 2.00061 2.12536 2.15719 2.08021 2.08215 2.12082 1.33267 -2.95994 -0.86017 3.00680 0.01658 -1.06588 1.03867 3.07546 1.89205 -2.28659 -0.24979 -0.02251 3.12743 -2.99766 0.15229 -0.00571 3.13007 0.01765 -3.13271 -0.00718 3.14035 2.79607 0.61218 -1.46713 0.75473 -1.42917 2.77471 -1.32464 2.77465 0.69534 -2.76187 1.28965 -0.76413 -0.63364 -2.86530 1.36411 1.45235 -0.77932 -2.83310 1.25729 -0.83417 -2.93450 -0.96993 -3.06139 1.12147 -2.96146 1.23026 -0.87006 -0.60061 -2.77045 1.46055 1.53282 -0.63701 -2.68920 -2.63796 1.47539 -0.57679 2.58034 -1.56130 0.49743 0.55410 2.69564 -1.52881 -1.58289 0.55865 2.61739 0.25878 -1.84313 2.37504 2.49843 0.39652 -1.66849 -1.68845 2.49283 0.42781 -2.97943 1.18632 -0.86846 1.16083 -0.95661 -3.01138 -0.95046 -3.06790 1.16051 0.21973 2.31995 -1.88124 2.39077 -1.79220 0.28980 -1.82811 0.27210 2.35410 3.05012 -1.14578 0.97088 0.89947 2.98676 -1.17977 -1.13664 0.95065 3.06731 0.94381 -1.15070 3.05154 3.13153 1.03702 -1.04392 -1.12270 3.06598 0.98503 1.35453 -1.74561 -2.80427 0.37878 -0.75124 2.43181 -3.10148 0.04084 -0.00011 -3.14098 3.10020 -0.04069 -0.00081 3.14149 0.00237 -3.13735 -3.13994 0.00352 -0.00058 3.14116 3.14032 -0.00113 3.14039 -0.00383 -0.00306 3.13590 -3.14128 0.00294 0.00017 -3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000688 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.284216e-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 1.7713 1.4354 0.9703 1.3632 1.4596 1.3409 1.3236 1.3301 1.3595 1.5634 1.5466 1.5458 1.5455 1.5579 1.094 1.5458 1.5379 1.0944 1.5502 1.0885 1.0932 1.0931 1.0917 1.5343 1.5371 1.0946 1.0894 1.0881 1.5106 1.0932 1.0942 1.0945 1.0927 1.0956 1.0911 1.0961 1.0946 1.4004 1.3984 1.0783 1.393 1.085 1.3952 1.0844 1.3914 1.0828 1.3897 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 107.8913 121.1392 109.3501 128.826 102.8037 102.7357 115.0183 107.8689 108.2994 102.8103 111.6258 111.0804 101.0812 112.4328 110.6691 116.655 109.3231 106.6386 105.0486 115.6925 104.6403 114.9358 108.7397 107.1776 106.4628 112.9202 108.5876 112.8089 109.7408 106.2648 105.7911 110.8595 110.5073 111.0092 111.8567 106.8826 113.6628 110.0507 108.6412 109.1022 107.2767 107.9196 111.9396 108.1224 106.8218 109.4058 111.8267 108.5881 111.5028 109.9357 108.9647 109.2496 109.4744 107.6304 109.8914 112.2999 111.2888 107.4897 107.6382 108.0463 112.185 110.1602 110.8972 107.7311 107.927 107.777 120.4182 121.279 118.2616 110.4697 122.7414 126.7869 121.3854 119.55 119.0646 121.3497 119.6224 119.0279 118.7349 120.7312 120.5339 118.7564 120.6509 120.5927 114.6263 121.7743 123.5986 119.1884 119.2997 121.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.3612 -169.5882 -49.2799 172.2702 0.958 -61.0673 59.5116 176.2131 108.3919 -131.0292 -14.3277 -1.2975 179.1874 -171.745 8.74 -0.3328 179.3366 1.0154 -179.4939 -0.4101 179.9273 160.1976 35.0684 -84.0641 43.2371 -81.892 158.9755 -75.9021 158.9687 39.8362 -158.244 73.8896 -43.7828 -36.3066 -164.173 78.1546 83.2121 -44.6542 -162.3266 72.0316 -47.7982 -168.1395 -55.5774 -175.4073 64.2515 -169.6843 70.4858 -49.8554 -34.4016 -158.7226 83.6954 87.8339 -36.4872 -154.0691 -151.1338 84.5451 -33.0369 147.8425 -89.455 28.5006 31.7454 154.4479 -87.5965 -90.6956 32.0068 149.9625 14.8363 -105.5931 136.0909 143.1592 22.7298 -95.5862 -96.7307 142.84 24.5239 -170.7057 67.9737 -49.7567 66.5132 -54.8074 -172.5379 -54.4552 -175.7758 66.4938 12.5768 132.9085 -107.8012 136.9665 -102.7018 16.5886 -104.7573 15.5744 134.8648 174.7595 -65.6478 55.6279 51.5369 171.1295 -67.5947 -65.1241 54.4686 175.7443 54.066 -65.9393 174.8307 179.4142 59.4089 -59.821 -64.3347 175.66 56.4301 77.6195 -100.0044 -160.6616 21.7145 -43.0313 139.3448 -177.7008 2.3405 -0.0064 -179.9651 177.6277 -2.3322 -0.046 179.9941 0.1359 -179.757 -179.9053 0.2019 -0.0331 179.9752 179.9271 -0.0646 179.9315 -0.2189 -0.1754 179.6742 -179.9821 0.1685 0.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575651351 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 8.594573 0.000000 10.320249 2.972161 0.000000 10.992127 2.856733 1.337383 0.000000 12.419468 4.799069 2.174309 2.238792 0.000000 8.232704 1.409915 2.473934 2.990407 4.428552 0.000000 8.886420 2.507880 2.965460 3.510948 4.343562 1.553276 0.000000 6.717857 2.391857 3.810364 4.464774 5.833971 1.538625 2.408138 0.000000 8.276920 3.684693 3.692725 4.612024 5.057911 2.390090 1.535780 2.451346 0.000000 6.792687 3.657152 4.266797 5.196206 6.038218 2.434422 2.466580 1.533643 1.541000 0.000000 9.021758 2.876795 4.241815 4.413820 5.414584 2.576481 1.549087 3.127248 2.622366 3.341178 0.000000 8.885184 2.405647 1.446721 2.424231 3.582852 1.539855 2.549450 2.523886 2.991073 3.096743 3.907549 0.000000 6.022776 3.086344 4.370514 5.016609 6.528397 2.593927 3.827680 1.528935 3.773363 2.578677 4.600345 2.953814 0.000000 9.209676 4.363515 5.453835 5.765976 6.404114 3.862808 2.575524 4.066517 2.935755 3.768266 1.525352 5.106917 5.579671 0.000000 10.358399 3.183340 4.377841 4.124760 5.106219 3.364624 2.521118 4.321410 3.878442 4.744507 1.527536 4.487868 5.671599 2.483819 0.000000 4.520459 4.342224 5.843129 6.502037 7.982711 3.903284 4.902265 2.506503 4.593900 3.129189 5.438689 4.412323 1.502532 6.161851 6.657354 0.000000 11.252003 4.201960 1.330021 2.177759 1.314238 3.533242 3.559580 4.792047 4.030026 4.890201 4.876045 2.507716 5.439518 5.855589 4.942568 6.858189 0.000000 3.986794 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7.161270 4.288123 7.871930 8.846983 2.785802 9.551234 2.389429 2.389978 1.386483 1.384638 10.481171 0.000000 9.942472 2.985618 2.531410 3.011871 3.431311 2.203094 1.096168 3.372120 2.157746 3.369653 2.135702 2.681487 4.669894 3.045904 2.498774 5.862416 2.825796 6.540057 6.615589 7.759174 7.824686 3.453782 8.321609 0.000000 6.453984 2.475534 4.576300 5.010976 6.524217 2.114557 2.709193 1.096065 2.969787 2.150766 2.838083 3.426695 2.128655 3.710777 4.049274 2.663269 5.599312 2.888199 3.765418 4.071686 4.741033 6.148087 4.852449 3.762993 0.000000 8.528583 4.536198 4.634819 5.489645 5.740514 3.357305 2.201717 3.301347 1.087902 2.202644 2.770301 4.060702 4.664372 2.478349 4.049306 5.276641 4.814979 5.975663 5.618387 6.867088 6.556045 6.039199 7.116186 2.698368 3.578131 0.000000 8.885102 4.196256 3.362601 4.476018 4.519011 2.829777 2.156817 3.103671 1.092128 2.172891 3.490971 2.847617 4.181832 3.828424 4.528581 5.111023 3.406018 6.106089 5.392065 7.154299 6.550493 4.991828 7.335864 2.319660 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3.281707 7.879930 2.935272 3.397354 5.005476 4.488438 5.036753 5.140717 3.211586 2.641895 3.534426 4.299397 3.513290 0.000000 9.701869 4.945153 6.306383 6.472312 7.069367 4.709357 3.525746 4.926348 4.042653 4.741228 2.166702 6.044876 6.414076 1.094507 2.667528 6.924078 6.665565 6.950484 7.712901 7.745188 8.442987 6.911741 8.441443 3.938047 4.409350 3.583077 4.958863 5.780905 4.515449 2.495484 6.858678 6.354394 7.064637 6.758540 5.292400 0.000000 8.478464 4.755520 5.875601 6.394598 6.918194 4.078666 2.914559 3.916226 2.770136 3.307940 2.195474 5.331374 5.383605 1.092658 3.470571 5.762593 6.214595 5.991691 6.329730 6.732026 7.037653 6.963740 7.206062 3.591473 3.582004 2.150570 3.749104 4.272833 2.941154 2.461156 6.174069 5.383582 5.931391 5.971970 5.287455 1.763711 0.000000 10.141626 4.967462 5.442477 5.837409 5.938866 4.331692 2.823699 4.758793 3.064235 4.229216 2.185155 5.349943 6.292742 1.095604 2.819735 6.994850 5.498532 7.364852 7.613574 8.265575 8.490587 6.088654 8.773602 2.930169 4.634949 2.448920 3.728018 5.115365 4.247679 3.059003 6.328083 5.460272 6.689892 6.776522 5.187073 1.767764 1.770861 0.000000 10.505960 2.531185 3.842876 3.344150 4.605279 3.099839 2.755624 4.270547 4.282678 4.983495 2.195400 4.065644 5.444400 3.472813 1.091140 6.566637 4.536716 6.756052 7.689788 7.983493 8.796637 3.871378 8.906608 2.669968 4.068898 4.705395 4.829329 5.887739 5.465353 2.533646 4.628983 4.896023 5.966395 5.274702 2.235442 3.697163 4.343865 3.814821 0.000000 11.235679 3.915686 4.370375 4.161829 4.560511 3.904893 2.823141 5.003339 4.074916 5.199488 2.173804 4.768475 6.395804 2.735671 1.096124 7.459496 4.582766 7.770883 8.396104 8.917399 9.473543 4.262009 9.689908 2.410394 4.894624 4.141900 4.545681 6.099247 5.597041 3.057903 5.601029 5.322602 6.806504 6.482517 3.686660 2.968879 3.780543 2.606982 1.766514 0.000000 10.652852 3.866097 5.411002 5.067946 6.028893 4.260852 3.496892 5.047595 4.772055 5.497940 2.181998 5.483651 6.385045 2.749556 1.094633 7.237829 5.951036 7.225114 8.316877 8.270526 9.249585 5.466889 9.210188 3.594270 4.565604 4.822791 5.526369 6.532077 5.663173 2.465729 6.132152 6.161704 7.046588 6.350406 3.861764 2.456919 3.720954 3.196357 1.767510 1.769850 0.000000 11.168908 4.845395 2.127172 3.233299 2.156325 3.878116 3.720618 4.913281 3.778778 4.720074 5.146476 2.852687 5.563945 5.902791 5.445001 6.892619 1.078344 7.986128 7.274734 9.221388 8.607831 3.157910 9.476927 3.049459 5.795878 4.457491 2.918477 4.665214 5.728220 5.850827 3.639236 2.515961 5.061700 5.896365 4.561158 6.883118 6.203411 5.546004 5.278068 5.119335 6.535796 0.000000 4.875906 4.150068 6.573313 6.875033 8.680978 4.357982 5.363828 3.235643 5.550126 4.318274 5.376888 5.294187 2.724433 6.238143 6.326635 2.153372 7.746231 1.084974 3.388367 2.141504 3.872651 8.149039 3.377129 6.351824 2.671610 6.171878 6.279130 4.731992 4.213935 4.436023 5.025900 5.659260 3.739141 2.559670 5.063366 6.603904 5.902570 7.180709 6.128922 7.296705 6.593798 8.005608 0.000000 4.877050 5.759076 6.299024 7.314389 8.285234 4.867963 5.660116 3.602933 4.823547 3.416479 6.574108 4.890962 2.741344 7.127889 7.887008 2.151910 6.998057 3.388631 1.084405 3.872735 2.142580 8.382557 3.376558 6.463266 4.201415 5.458679 4.929722 2.679902 3.580201 6.216245 4.782540 4.377184 2.409370 3.641662 6.512840 7.973981 6.502682 7.630800 7.853191 8.444789 8.590446 6.688351 4.289670 0.000000 2.871687 6.566686 8.879490 9.296385 10.990206 6.600324 7.389709 5.246290 7.244663 5.847421 7.280579 7.523115 4.683345 7.774923 8.378525 3.417592 9.971280 2.157409 3.871137 1.082789 3.405986 10.554016 2.153915 8.450078 4.677658 7.646386 8.003844 6.091026 5.366379 6.314526 7.289248 7.684134 5.511689 4.790015 7.503034 8.028652 7.184837 8.753143 8.354503 9.344023 8.508032 10.087456 2.473454 4.955502 0.000000 2.873614 7.686925 8.677465 9.626144 10.678967 6.947344 7.606225 5.479791 6.701030 5.213634 8.204349 7.243989 4.693164 8.504216 9.611982 3.416653 9.399893 3.870539 2.158563 3.406713 1.082844 10.735176 2.152992 8.532711 5.692215 7.079408 6.991324 4.673625 4.880883 7.671189 7.123448 6.792925 4.710434 5.447276 8.549902 9.188255 7.683571 9.124060 9.691783 10.265568 10.135521 9.074377 4.955484 2.473449 4.298456 0.000000 13.166333 4.730354 3.139928 2.102314 2.152963 4.984270 5.073705 6.519530 6.250445 7.144001 5.685665 4.483011 7.186113 6.852080 4.867664 8.668337 3.143778 9.301233 9.593997 10.681299 10.941490 1.078851 11.414175 4.252116 6.942091 6.923455 6.022508 7.561156 8.056256 6.265151 4.796685 5.195272 7.116952 6.891634 3.808856 7.378223 7.651265 6.674350 4.133884 4.552830 5.668046 4.172150 8.827314 9.372290 11.266286 11.698567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5193550 0.1006059 0.0937041 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= 668 665 668 668 668 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 2080.4415612055 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 -0.0573910979 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 2076.9034191869 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 -0.0570826729 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 2081.1489291329 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 -0.0575213166 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 2081.7917427100 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 -0.0575407628 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 2082.1064145504 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 -0.0575358400 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 2082.0113525265 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 -0.0575572055 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 2082.1310281947 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 -0.0575773680 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 2082.1702120510 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 -0.0575871461 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 2082.1837961460 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 -0.0575905819 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 2082.1870916565 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 -0.0575911860 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 2082.1888493929 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 -0.0575906289 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 2082.1836181127 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 -0.0575900837 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.38D-07 NBFU= 656 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= 666 666 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74986870621 -1400.01370542281 -0.263836716596 -1400.36078771109 -0.347082288287 -1400.37708916112 -0.016301450021 -1400.38838763256 -0.011298471446 -1400.38874431294 -0.000356680382 -1400.38879216090 -0.000047847958 -1400.38879482039 -0.000002659490 -1400.38879505889 -0.000000238495 -1400.38879509324 -0.000000034357 -1400.38879509524 -0.000000001999 -1400.38879509546 -0.000000000215 -1400.38879509544 0.000000000019 -1400.38879509555 -0.000000000115 -1400.38879510 14 1.395736955452e+03 -7.468442251760e+03 2.577432301311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.76086140e-01 -4.86955804e-01 1.25623942e+00 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 0.015070725 -0.003997591 0.000751880 0.000043384 -0.000576296 -0.014210566 0.010109709 0.001399349 0.006489526 0.002704325 -0.000023881 -0.018506852 -0.014234245 0.000668591 0.006302439 0.002864484 0.000783561 0.010789531 -0.005597747 -0.001554427 0.001549083 0.002983406 -0.000622268 -0.002132795 -0.001456692 -0.002319410 0.006477775 0.004076361 -0.000918723 0.004631840 0.001199988 -0.001675785 -0.001833194 0.006011433 0.005171736 0.002634457 -0.000187548 0.004189547 -0.000934682 0.001646322 -0.004305827 0.001692313 -0.003431683 0.000189729 -0.003642285 -0.001573879 0.001660477 -0.000774468 0.006022249 0.000402337 0.015897738 -0.002207369 -0.001383501 -0.004244194 -0.001668037 0.002658550 0.004075498 0.001360952 -0.002640615 -0.004294995 0.002004137 0.001579628 0.004538878 -0.014594090 -0.001126632 -0.010341856 -0.007679456 0.001823743 -0.000325153 0.000830186 0.000986279 -0.000860871 -0.001187786 0.000839220 -0.000243351 0.000089689 -0.000606206 -0.000354103 -0.000432536 0.001263196 -0.000268213 0.000238381 0.000931808 -0.000173350 0.000922888 -0.000894137 -0.000473994 0.000412648 0.001414608 0.000015610 -0.000513129 -0.001012052 -0.001615651 -0.000128517 -0.001118799 -0.000303505 -0.000498410 -0.000336114 0.000755356 -0.000614554 -0.000468250 -0.001072818 -0.002413754 0.000399848 -0.000242350 -0.000354822 -0.001414970 -0.001546459 0.001360165 0.000558131 0.000860806 -0.001617690 0.000519003 0.001181122 0.000507687 0.002182393 -0.000523469 -0.001296234 -0.000192166 0.001844068 0.000489204 -0.001899221 -0.001088878 0.000844308 -0.000352377 -0.000167780 -0.001012310 -0.000089594 -0.000679066 -0.000871538 0.000368741 0.000655889 0.001084740 -0.000463433 -0.000524584 0.001119137 -0.000049011 0.000701091 -0.000424483 0.000050814 -0.000465416 0.018506852 0.004158506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39236353287 -1400.39236501467 -0.000001481798 -1400.39236502555 -0.000000010881 -1400.39236503123 -0.000000005686 -1400.39236503280 -0.000000001568 -1400.39236503296 -0.000000000156 -1400.39236503296 -0.000000000004 -1400.39236503 7 1.395095567388e+03 -7.442428154622e+03 2.564806227293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143023.500S Mon Aug 30 16:11:23 2021 2.10892602e-01 -5.00043262e-01 1.28680413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.392365 9.966E-9 8.421E-6 -24.7631602,10.7538081,14.0093521,4.030655,1.2873301,4.4791549 C01 [X(C18H24Cl1N3O1)] -0.1879874 0.3891155 1.3280187 0.000021907 0.000000988 -0.000000010 0.000001313 0.000004043 -0.000019284 -0.000018079 -0.000027818 0.000020481 -0.000022830 0.000011238 0.000001269 0.000000923 -0.000004378 -0.000014237 0.000000795 -0.000011773 0.000030859 0.000011057 0.000002579 -0.000018910 -0.000012267 -0.000001242 -0.000006495 0.000010009 -0.000003257 -0.000001417 -0.000003426 0.000006571 -0.000004427 -0.000004608 0.000014565 0.000001266 -0.000013909 -0.000013323 -0.000007969 0.000000244 -0.000002350 0.000000012 -0.000000547 0.000001879 -0.000002659 0.000006684 -0.000002550 0.000004752 -0.000001738 0.000004149 0.000004795 0.000016608 0.000010925 -0.000017254 -0.000007453 0.000001790 -0.000005513 -0.000010201 0.000008544 0.000000154 0.000012126 -0.000000817 -0.000006884 0.000015751 0.000002667 0.000004104 0.000023856 -0.000011102 0.000016638 -0.000022867 0.000012386 -0.000000062 -0.000005764 -0.000003643 0.000002162 0.000000679 0.000000963 -0.000001269 -0.000001006 -0.000000351 0.000005556 -0.000002988 -0.000000472 0.000004074 0.000003693 0.000000054 0.000003607 0.000004102 0.000000098 0.000001642 0.000005941 0.000000027 -0.000003701 0.000002399 0.000006292 0.000005139 0.000003686 0.000004096 0.000001186 -0.000002893 0.000004839 0.000000565 -0.000002359 0.000006444 -0.000000451 -0.000000223 -0.000000542 -0.000000768 0.000004926 -0.000006290 0.000001306 0.000006356 -0.000004183 0.000002567 0.000002265 -0.000002793 0.000002900 -0.000001750 -0.000005698 -0.000002433 -0.000001945 -0.000004470 0.000000156 0.000001634 -0.000005253 -0.000002970 -0.000005560 -0.000004740 0.000005017 -0.000001824 0.000002687 -0.000001600 -0.000002757 0.000003324 0.000001338 -0.000001902 0.000005540 -0.000001546 -0.000003109 0.000005994 0.000000163 -0.000004945 -0.000005637 -0.000001848 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-DEPAZ13 PAULAPLA Optimization ipconazole_RRR CONF37 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_RRR CONF37 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_RRR/water/CONF37/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 1.7713 1.4354 0.9703 1.3632 1.4596 1.3409 1.3236 1.3301 1.3595 1.5634 1.5466 1.5458 1.5455 1.5579 1.094 1.5458 1.5379 1.0944 1.5502 1.0885 1.0932 1.0931 1.0917 1.5343 1.5371 1.0946 1.0894 1.0881 1.5106 1.0932 1.0942 1.0945 1.0927 1.0956 1.0911 1.0961 1.0946 1.4004 1.3984 1.0783 1.393 1.085 1.3952 1.0844 1.3914 1.0828 1.3897 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 107.8913 121.1392 109.3501 128.826 102.8037 102.7357 115.0183 107.8689 108.2994 102.8103 111.6258 111.0804 101.0812 112.4328 110.6691 116.655 109.3231 106.6386 105.0486 115.6925 104.6403 114.9358 108.7397 107.1776 106.4628 112.9202 108.5876 112.8089 109.7408 106.2648 105.7911 110.8595 110.5073 111.0092 111.8567 106.8826 113.6628 110.0507 108.6412 109.1022 107.2767 107.9196 111.9396 108.1224 106.8218 109.4058 111.8267 108.5881 111.5028 109.9357 108.9647 109.2496 109.4744 107.6304 109.8914 112.2999 111.2888 107.4897 107.6382 108.0463 112.185 110.1602 110.8972 107.7311 107.927 107.777 120.4182 121.279 118.2616 110.4697 122.7414 126.7869 121.3854 119.55 119.0646 121.3497 119.6224 119.0279 118.7349 120.7312 120.5339 118.7564 120.6509 120.5927 114.6263 121.7743 123.5986 119.1884 119.2997 121.5117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 76.3612 -169.5882 -49.2799 172.2702 0.958 -61.0673 59.5116 176.2131 108.3919 -131.0292 -14.3277 -1.2975 179.1874 -171.745 8.74 -0.3328 179.3366 1.0154 -179.4939 -0.4101 179.9273 160.1976 35.0684 -84.0641 43.2371 -81.892 158.9755 -75.9021 158.9687 39.8362 -158.244 73.8896 -43.7828 -36.3066 -164.173 78.1546 83.2121 -44.6542 -162.3266 72.0316 -47.7982 -168.1395 -55.5774 -175.4073 64.2515 -169.6843 70.4858 -49.8554 -34.4016 -158.7226 83.6954 87.8339 -36.4872 -154.0691 -151.1338 84.5451 -33.0369 147.8425 -89.455 28.5006 31.7454 154.4479 -87.5965 -90.6956 32.0068 149.9625 14.8363 -105.5931 136.0909 143.1592 22.7298 -95.5862 -96.7307 142.84 24.5239 -170.7057 67.9737 -49.7567 66.5132 -54.8074 -172.5379 -54.4552 -175.7758 66.4938 12.5768 132.9085 -107.8012 136.9665 -102.7018 16.5886 -104.7573 15.5744 134.8648 174.7595 -65.6478 55.6279 51.5369 171.1295 -67.5947 -65.1241 54.4686 175.7443 54.066 -65.9393 174.8307 179.4142 59.4089 -59.821 -64.3347 175.66 56.4301 77.6195 -100.0044 -160.6616 21.7145 -43.0313 139.3448 -177.7008 2.3405 -0.0064 -179.9651 177.6277 -2.3322 -0.046 179.9941 0.1359 -179.757 -179.9053 0.2019 -0.0331 179.9752 179.9271 -0.0646 179.9315 -0.2189 -0.1754 179.6742 -179.9821 0.1685 0.0096 -179.8398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00207 0.00253 0.00296 0.00433 0.00439 0.00498 0.00557 0.00875 0.00999 0.01241 0.01562 0.01718 0.01739 0.01811 0.02014 0.02025 0.02226 0.02414 0.02547 0.02622 0.02870 0.02884 0.03541 0.03713 0.03715 0.03780 0.03808 0.04077 0.04178 0.04272 0.04330 0.04374 0.04450 0.04494 0.04554 0.04581 0.04650 0.04689 0.04888 0.05057 0.05218 0.05656 0.05675 0.05777 0.06217 0.06510 0.06771 0.07241 0.07350 0.07491 0.07933 0.08508 0.09497 0.09618 0.11151 0.11152 0.11421 0.11538 0.11745 0.11827 0.11980 0.12088 0.12509 0.12568 0.13206 0.13770 0.14291 0.14742 0.14971 0.15083 0.16809 0.16870 0.17932 0.18211 0.18559 0.18612 0.18840 0.19284 0.19783 0.20237 0.20612 0.21811 0.22344 0.22956 0.23190 0.23778 0.24718 0.25596 0.25751 0.26659 0.26889 0.28633 0.29183 0.29245 0.29577 0.29773 0.31186 0.31507 0.32602 0.32698 0.32740 0.32785 0.32859 0.32965 0.33037 0.33114 0.33202 0.33517 0.33662 0.33775 0.34001 0.34305 0.34550 0.34972 0.35108 0.35142 0.35439 0.35732 0.35843 0.35997 0.36133 0.37226 0.37524 0.38745 0.40508 0.40686 0.41643 0.42769 0.46053 0.46183 0.49108 0.49590 0.50099 0.55433 Angle between quadratic step and forces= 77.62 degrees. 1 2 0.00032285 0.00000006 0.00000003 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 3.34719 2.71248 1.83356 2.57605 2.75815 2.53391 2.50126 2.51348 2.56900 2.95436 2.92260 2.92112 2.92057 2.94400 2.06737 2.92107 2.90621 2.06819 2.92943 2.05693 2.06576 2.06575 2.06310 2.89933 2.90465 2.06857 2.05858 2.05619 2.85459 2.06585 2.06781 2.06832 2.06482 2.07039 2.06196 2.07137 2.06856 2.64639 2.64268 2.03777 2.63238 2.05030 2.63647 2.04923 2.62940 2.04618 2.62608 2.04628 2.03873 1.88306 2.11428 1.90852 2.24844 1.79426 1.79308 2.00745 1.88267 1.89018 1.79438 1.94824 1.93872 1.76420 1.96232 1.93154 2.03601 1.90805 1.86119 1.83344 2.01921 1.82632 2.00601 1.89787 1.87060 1.85813 1.97083 1.89521 1.96889 1.91534 1.85467 1.84640 1.93486 1.92872 1.93748 1.95227 1.86545 1.98379 1.92075 1.89615 1.90419 1.87233 1.88355 1.95371 1.88709 1.86439 1.90949 1.95174 1.89522 1.94609 1.91874 1.90179 1.90677 1.91069 1.87851 1.91797 1.96000 1.94236 1.87605 1.87864 1.88576 1.95800 1.92266 1.93552 1.88026 1.88368 1.88106 2.10169 2.11672 2.06405 1.92806 2.14224 2.21285 2.11858 2.08654 2.07807 2.11795 2.08781 2.07743 2.07231 2.10716 2.10371 2.07269 2.10576 2.10474 2.00061 2.12536 2.15720 2.08023 2.08217 2.12078 1.33275 -2.95987 -0.86010 3.00668 0.01672 -1.06583 1.03867 3.07550 1.89180 -2.28689 -0.25007 -0.02265 3.12741 -2.99752 0.15254 -0.00581 3.13001 0.01772 -3.13276 -0.00716 3.14032 2.79597 0.61206 -1.46720 0.75463 -1.42929 2.77465 -1.32474 2.77453 0.69527 -2.76188 1.28962 -0.76415 -0.63367 -2.86536 1.36405 1.45233 -0.77936 -2.83313 1.25719 -0.83424 -2.93459 -0.97001 -3.06143 1.12140 -2.96155 1.23021 -0.87014 -0.60042 -2.77023 1.46076 1.53299 -0.63682 -2.68901 -2.63778 1.47559 -0.57660 2.58034 -1.56128 0.49743 0.55406 2.69562 -1.52885 -1.58294 0.55862 2.61734 0.25894 -1.84295 2.37523 2.49860 0.39671 -1.66829 -1.68827 2.49303 0.42802 -2.97938 1.18637 -0.86842 1.16087 -0.95657 -3.01135 -0.95042 -3.06787 1.16054 0.21951 2.31969 -1.88149 2.39052 -1.79248 0.28953 -1.82836 0.27182 2.35383 3.05013 -1.14577 0.97089 0.89949 2.98677 -1.17975 -1.13663 0.95066 3.06732 0.94363 -1.15086 3.05137 3.13137 1.03688 -1.04407 -1.12285 3.06585 0.98489 1.35472 -1.74541 -2.80407 0.37899 -0.75104 2.43203 -3.10146 0.04085 -0.00011 -3.14098 3.10019 -0.04071 -0.00080 3.14149 0.00237 -3.13735 -3.13994 0.00352 -0.00058 3.14116 3.14032 -0.00113 3.14040 -0.00382 -0.00306 3.13591 -3.14128 0.00294 0.00017 -3.13880 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00013 -0.00011 -0.00012 0.00020 -0.00014 -0.00006 0.00002 -0.00009 0.00034 0.00042 0.00032 0.00013 0.00004 -0.00023 -0.00033 0.00010 0.00006 -0.00006 0.00004 -0.00003 0.00002 0.00009 0.00012 0.00007 0.00011 0.00014 0.00008 0.00009 0.00012 0.00006 0.00005 0.00008 0.00006 0.00008 0.00011 0.00009 0.00008 0.00011 0.00009 0.00015 0.00007 0.00018 0.00014 0.00006 0.00017 0.00011 0.00003 0.00014 -0.00025 -0.00031 -0.00027 -0.00021 -0.00027 -0.00022 -0.00025 -0.00031 -0.00026 0.00011 0.00005 0.00011 0.00014 0.00009 0.00014 0.00018 0.00012 0.00018 -0.00025 -0.00031 -0.00029 -0.00023 -0.00029 -0.00027 -0.00026 -0.00032 -0.00030 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00031 0.00038 0.00034 0.00037 0.00044 0.00040 0.00035 0.00043 0.00039 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 0.00015 0.00012 0.00014 0.00009 0.00005 0.00007 0.00009 0.00005 0.00007 -0.00056 -0.00061 -0.00055 -0.00060 -0.00061 -0.00065 -0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00007 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00012 0.00009 -0.00000 0.00001 -0.00002 -0.00006 -0.00004 0.00001 -0.00004 -0.00007 -0.00003 -0.00002 0.00004 -0.00004 0.00002 0.00003 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00008 0.00002 -0.00003 -0.00000 -0.00001 -0.00000 0.00004 0.00000 -0.00005 0.00001 -0.00000 -0.00004 0.00004 -0.00002 0.00005 0.00002 -0.00005 -0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00004 -0.00007 0.00007 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00011 -0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00013 -0.00011 -0.00012 0.00020 -0.00014 -0.00006 0.00002 -0.00009 0.00034 0.00042 0.00032 0.00013 0.00004 -0.00023 -0.00033 0.00010 0.00006 -0.00006 0.00004 -0.00003 0.00002 0.00009 0.00012 0.00007 0.00011 0.00014 0.00008 0.00009 0.00012 0.00006 0.00005 0.00008 0.00006 0.00008 0.00011 0.00009 0.00008 0.00011 0.00009 0.00015 0.00007 0.00018 0.00014 0.00006 0.00017 0.00011 0.00003 0.00014 -0.00025 -0.00031 -0.00027 -0.00021 -0.00027 -0.00022 -0.00025 -0.00031 -0.00026 0.00011 0.00005 0.00011 0.00014 0.00009 0.00014 0.00018 0.00012 0.00018 -0.00025 -0.00031 -0.00029 -0.00023 -0.00029 -0.00027 -0.00026 -0.00032 -0.00030 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00031 0.00038 0.00034 0.00037 0.00044 0.00040 0.00035 0.00043 0.00039 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 0.00015 0.00012 0.00014 0.00009 0.00005 0.00007 0.00009 0.00005 0.00007 -0.00056 -0.00061 -0.00055 -0.00060 -0.00061 -0.00065 -0.00006 -0.00006 -0.00001 -0.00001 0.00006 0.00007 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 3.34731 2.71257 1.83355 2.57605 2.75813 2.53385 2.50122 2.51349 2.56896 2.95429 2.92257 2.92110 2.92060 2.94396 2.06739 2.92110 2.90623 2.06819 2.92942 2.05694 2.06577 2.06576 2.06311 2.89937 2.90465 2.06858 2.05860 2.05620 2.85461 2.06586 2.06782 2.06833 2.06484 2.07040 2.06196 2.07138 2.06857 2.64642 2.64267 2.03778 2.63240 2.05031 2.63651 2.04923 2.62941 2.04617 2.62607 2.04627 2.03875 1.88305 2.11428 1.90854 2.24847 1.79424 1.79307 2.00747 1.88263 1.89017 1.79440 1.94822 1.93873 1.76414 1.96240 1.93157 2.03599 1.90804 1.86118 1.83344 2.01926 1.82632 2.00596 1.89787 1.87060 1.85808 1.97087 1.89519 1.96894 1.91536 1.85462 1.84639 1.93491 1.92871 1.93751 1.95224 1.86542 1.98373 1.92082 1.89617 1.90414 1.87235 1.88356 1.95373 1.88713 1.86441 1.90953 1.95175 1.89511 1.94609 1.91875 1.90183 1.90676 1.91069 1.87846 1.91801 1.96003 1.94234 1.87602 1.87863 1.88574 1.95804 1.92268 1.93551 1.88026 1.88365 1.88104 2.10168 2.11673 2.06406 1.92805 2.14230 2.21280 2.11857 2.08654 2.07807 2.11795 2.08781 2.07743 2.07229 2.10715 2.10374 2.07267 2.10574 2.10477 2.00063 2.12535 2.15719 2.08021 2.08216 2.12082 1.33262 -2.95998 -0.86021 3.00688 0.01658 -1.06589 1.03869 3.07541 1.89214 -2.28647 -0.24974 -0.02251 3.12745 -2.99775 0.15221 -0.00571 3.13007 0.01766 -3.13272 -0.00718 3.14034 2.79607 0.61218 -1.46713 0.75474 -1.42915 2.77473 -1.32466 2.77464 0.69533 -2.76182 1.28970 -0.76409 -0.63359 -2.86525 1.36414 1.45240 -0.77925 -2.83305 1.25734 -0.83416 -2.93441 -0.96987 -3.06137 1.12157 -2.96144 1.23024 -0.87000 -0.60067 -2.77055 1.46050 1.53278 -0.63709 -2.68924 -2.63803 1.47528 -0.57686 2.58044 -1.56124 0.49754 0.55421 2.69571 -1.52870 -1.58276 0.55875 2.61752 0.25869 -1.84326 2.37494 2.49837 0.39642 -1.66857 -1.68853 2.49271 0.42772 -2.97942 1.18633 -0.86843 1.16084 -0.95661 -3.01137 -0.95044 -3.06788 1.16055 0.21982 2.32007 -1.88114 2.39089 -1.79204 0.28993 -1.82801 0.27225 2.35422 3.05004 -1.14584 0.97080 0.89939 2.98669 -1.17985 -1.13671 0.95059 3.06723 0.94378 -1.15074 3.05151 3.13146 1.03693 -1.04400 -1.12277 3.06589 0.98496 1.35415 -1.74601 -2.80463 0.37839 -0.75165 2.43137 -3.10152 0.04079 -0.00012 -3.14099 3.10024 -0.04064 -0.00079 3.14151 0.00238 -3.13736 -3.13993 0.00352 -0.00058 3.14117 3.14031 -0.00113 3.14039 -0.00382 -0.00305 3.13592 -3.14128 0.00294 0.00016 -3.13881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001583 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.838565e-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 1.7713 1.4354 0.9703 1.3632 1.4596 1.3409 1.3236 1.3301 1.3595 1.5634 1.5466 1.5458 1.5455 1.5579 1.094 1.5458 1.5379 1.0944 1.5502 1.0885 1.0932 1.0931 1.0917 1.5343 1.5371 1.0946 1.0894 1.0881 1.5106 1.0932 1.0942 1.0945 1.0927 1.0956 1.0911 1.0961 1.0946 1.4004 1.3984 1.0783 1.393 1.085 1.3952 1.0844 1.3914 1.0828 1.3897 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 107.8913 121.1392 109.3501 128.826 102.8037 102.7357 115.0183 107.8689 108.2994 102.8103 111.6258 111.0804 101.0812 112.4328 110.6691 116.655 109.3231 106.6386 105.0486 115.6925 104.6403 114.9358 108.7397 107.1776 106.4628 112.9202 108.5876 112.8089 109.7408 106.2648 105.7911 110.8595 110.5073 111.0092 111.8567 106.8826 113.6628 110.0507 108.6412 109.1022 107.2767 107.9196 111.9396 108.1224 106.8218 109.4058 111.8267 108.5881 111.5028 109.9357 108.9647 109.2496 109.4744 107.6304 109.8914 112.2999 111.2888 107.4897 107.6382 108.0463 112.185 110.1602 110.8972 107.7311 107.927 107.777 120.4182 121.279 118.2616 110.4697 122.7414 126.7869 121.3854 119.55 119.0646 121.3497 119.6224 119.0279 118.7349 120.7312 120.5339 118.7564 120.6509 120.5927 114.6263 121.7743 123.5986 119.1884 119.2997 121.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.3612 -169.5882 -49.2799 172.2702 0.958 -61.0673 59.5116 176.2131 108.3919 -131.0292 -14.3277 -1.2975 179.1874 -171.745 8.74 -0.3328 179.3366 1.0154 -179.4939 -0.4101 179.9273 160.1976 35.0684 -84.0641 43.2371 -81.892 158.9755 -75.9021 158.9687 39.8362 -158.244 73.8896 -43.7828 -36.3066 -164.173 78.1546 83.2121 -44.6542 -162.3266 72.0316 -47.7982 -168.1395 -55.5774 -175.4073 64.2515 -169.6843 70.4858 -49.8554 -34.4016 -158.7226 83.6954 87.8339 -36.4872 -154.0691 -151.1338 84.5451 -33.0369 147.8425 -89.455 28.5006 31.7454 154.4479 -87.5965 -90.6956 32.0068 149.9625 14.8363 -105.5931 136.0909 143.1592 22.7298 -95.5862 -96.7307 142.84 24.5239 -170.7057 67.9737 -49.7567 66.5132 -54.8074 -172.5379 -54.4552 -175.7758 66.4938 12.5768 132.9085 -107.8012 136.9665 -102.7018 16.5886 -104.7573 15.5744 134.8648 174.7595 -65.6478 55.6279 51.5369 171.1295 -67.5947 -65.1241 54.4686 175.7443 54.066 -65.9393 174.8307 179.4142 59.4089 -59.821 -64.3347 175.66 56.4301 77.6195 -100.0044 -160.6616 21.7145 -43.0313 139.3448 -177.7008 2.3405 -0.0064 -179.9651 177.6277 -2.3322 -0.046 179.9941 0.1359 -179.757 -179.9053 0.2019 -0.0331 179.9752 179.9271 -0.0646 179.9315 -0.2189 -0.1754 179.6742 -179.9821 0.1685 0.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2082.1836181127 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 -0.0575900837 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.646644 0.000000 10.403193 3.002090 0.000000 11.109384 2.918050 1.363185 0.000000 12.493713 4.822244 2.194194 2.258244 0.000000 8.278756 1.435384 2.491122 3.052424 4.431049 0.000000 8.933146 2.530323 2.972373 3.560085 4.295114 1.563380 0.000000 6.753257 2.411335 3.842948 4.535818 5.851372 1.546572 2.430688 0.000000 8.309704 3.713855 3.718655 4.677364 5.030421 2.400314 1.545497 2.469139 0.000000 6.806750 3.686049 4.331531 5.291758 6.067627 2.454112 2.479830 1.545763 1.550189 0.000000 9.076254 2.888625 4.245094 4.449985 5.344584 2.594231 1.557897 3.160580 2.641193 3.345818 0.000000 8.958189 2.417256 1.459551 2.458927 3.613102 1.545791 2.571946 2.549725 3.034628 3.173201 3.929502 0.000000 6.072451 3.127075 4.407462 5.093994 6.573266 2.611390 3.855275 1.537902 3.787207 2.599812 4.647521 2.970879 0.000000 9.306199 4.391222 5.455754 5.795118 6.298695 3.895603 2.588368 4.131331 2.966670 3.794569 1.534261 5.146630 5.658005 0.000000 10.401912 3.155983 4.355589 4.116961 5.017575 3.365074 2.536067 4.337518 3.912791 4.756298 1.537076 4.481171 5.697063 2.502013 0.000000 4.562623 4.377930 5.889936 6.585726 8.032762 3.925919 4.937413 2.519937 4.616945 3.145701 5.492635 4.443716 1.510586 6.257310 6.691071 0.000000 11.311422 4.213947 1.340885 2.206250 1.330077 3.517659 3.501685 4.793568 3.991222 4.910975 4.811571 2.526318 5.462310 5.770048 4.869215 6.888803 0.000000 4.026898 4.705196 6.778231 7.274259 8.916914 4.598336 5.556672 3.242187 5.443386 4.033805 5.750588 5.395185 2.526884 6.479425 6.872646 1.400410 7.868060 0.000000 4.028866 5.572876 6.629556 7.509209 8.702327 4.875406 5.718032 3.451394 5.040006 3.515716 6.408872 5.176427 2.535967 6.973993 7.722849 1.398444 7.463966 2.402371 0.000000 2.734457 6.057136 8.125510 8.657644 10.252189 5.913716 6.738987 4.484504 6.469252 5.003871 6.826237 6.723800 3.816133 7.353189 8.010341 2.435874 9.172378 1.392998 2.788358 0.000000 2.734533 6.761330 8.002347 8.859686 10.065895 6.135120 6.875001 4.640601 6.131024 4.592845 7.395501 6.549435 3.823623 7.797152 8.758760 2.435617 8.826293 2.787698 1.395161 2.426622 0.000000 12.315371 4.114391 2.099984 1.323608 1.359458 4.132853 4.253278 5.648656 5.315090 6.191175 5.087787 3.498038 6.314283 6.261242 4.533279 7.803467 2.101065 8.531847 8.656424 9.905329 10.015646 0.000000 1.771257 6.945508 8.644907 9.348835 10.751733 6.555232 7.303560 5.042139 6.750871 5.219312 7.561044 7.198357 4.301300 7.952544 8.867740 2.791366 9.578810 2.395860 2.396476 1.391421 1.389661 10.558674 0.000000 9.984701 3.000037 2.514205 3.038533 3.355787 2.201908 1.094003 3.385127 2.168950 3.386967 2.144740 2.683321 4.683172 3.048617 2.523450 5.886186 2.738772 6.570899 6.630537 7.788315 7.840364 3.440564 8.336582 0.000000 6.495277 2.454141 4.588215 5.054943 6.517169 2.108390 2.736917 1.094440 3.006744 2.161989 2.882469 3.431115 2.134742 3.806087 4.063130 2.681673 5.581806 2.905316 3.784751 4.088833 4.761154 6.175657 4.864212 3.780730 0.000000 8.580441 4.569376 4.646249 5.540982 5.674878 3.373117 2.209897 3.335635 1.088481 2.212715 2.796246 4.100162 4.694968 2.517925 4.096436 5.321846 4.746126 6.038746 5.640445 6.924563 6.577007 6.042622 7.147830 2.703619 3.645268 0.000000 8.893970 4.203433 3.367771 4.521409 4.497699 2.809590 2.158838 3.086532 1.093151 2.177800 3.511377 2.857448 4.147321 3.867551 4.567729 5.091799 3.363296 6.101069 5.361254 7.150185 6.524750 5.018507 7.315169 2.331347 3.851719 1.745360 0.000000 6.669097 4.382934 4.547719 5.667603 6.289935 3.090922 3.310951 2.188086 2.193886 1.093147 4.376640 3.329469 2.652234 4.800284 5.731535 3.095728 5.028272 4.245329 3.082194 5.132253 4.211620 6.546257 5.097391 4.052867 3.005616 2.843795 2.327966 0.000000 6.202876 4.349350 5.363197 6.246587 7.044486 3.302227 3.142590 2.182591 2.203435 1.091747 3.575007 4.221778 3.147529 3.688470 5.090695 3.218183 5.931272 3.853976 3.476278 4.590971 4.275697 7.143048 4.755464 4.123598 2.321440 2.396335 2.994313 1.755010 0.000000 8.281614 2.620187 4.699162 4.848273 6.088945 2.607973 2.171512 2.794835 3.103119 3.291712 1.094638 4.125013 4.171698 2.133012 2.143877 4.853197 5.484425 4.900868 5.884879 5.944838 6.787489 5.684796 6.794381 2.998319 2.177057 3.357467 4.077218 4.363718 3.364651 0.000000 8.782645 2.567852 2.075114 2.733878 4.217789 2.166829 3.509215 2.866860 3.978171 3.787181 4.715515 1.089355 2.737629 6.021426 5.199902 4.229616 3.247725 5.154615 5.021996 6.502296 6.398430 3.905061 7.013593 3.700640 3.700419 5.061965 3.845879 3.827005 4.787870 4.716148 0.000000 8.780961 3.367007 2.057529 3.319420 3.910082 2.196388 2.870589 2.739764 2.758006 2.863315 4.375459 1.088091 3.084336 5.358161 5.137869 4.413508 2.628028 5.553528 4.860424 6.788937 6.230459 4.143003 7.056000 2.995565 3.775298 3.798850 2.287028 2.710978 3.954327 4.642102 1.768136 0.000000 6.529476 3.674449 4.155707 5.028246 6.280607 2.930273 4.145452 2.169498 3.884625 2.815326 5.218251 2.724537 1.093202 6.203577 6.243618 2.136779 5.087747 3.395928 2.635617 4.559910 4.021669 6.176950 4.786388 4.814121 3.046798 4.853442 3.952476 2.476936 3.551027 4.930064 2.417130 2.554254 0.000000 6.532087 2.784259 4.402098 4.825762 6.588237 2.779194 4.231309 2.157843 4.514661 3.519959 4.900023 3.095374 1.094238 6.096574 5.712396 2.140412 5.609152 2.716719 3.336342 4.074906 4.517438 6.121006 4.789543 4.976058 2.492991 5.462796 4.880889 3.688892 4.076279 4.342608 2.571519 3.515800 1.765520 0.000000 9.593067 0.970277 2.571468 2.117612 4.153785 1.964048 2.824350 3.250868 4.156997 4.393906 3.234953 2.482247 3.918996 4.761707 3.090016 5.257974 3.763133 5.636317 6.414950 6.999773 7.648399 3.281707 7.879930 2.935272 3.397354 5.005476 4.488438 5.036753 5.140717 3.211586 2.641895 3.534426 4.299397 3.513290 0.000000 9.701869 4.945153 6.306383 6.472312 7.069367 4.709357 3.525746 4.926348 4.042653 4.741228 2.166702 6.044876 6.414076 1.094507 2.667528 6.924078 6.665565 6.950484 7.712901 7.745188 8.442987 6.911741 8.441443 3.938047 4.409350 3.583077 4.958863 5.780905 4.515449 2.495484 6.858678 6.354394 7.064637 6.758540 5.292400 0.000000 8.478464 4.755520 5.875601 6.394598 6.918194 4.078666 2.914559 3.916226 2.770136 3.307940 2.195474 5.331374 5.383605 1.092658 3.470571 5.762593 6.214595 5.991691 6.329730 6.732026 7.037653 6.963740 7.206062 3.591473 3.582004 2.150570 3.749104 4.272833 2.941154 2.461156 6.174069 5.383582 5.931391 5.971970 5.287455 1.763711 0.000000 10.141626 4.967462 5.442477 5.837409 5.938866 4.331692 2.823699 4.758793 3.064235 4.229216 2.185155 5.349943 6.292742 1.095604 2.819735 6.994850 5.498532 7.364852 7.613574 8.265575 8.490587 6.088654 8.773602 2.930169 4.634949 2.448920 3.728018 5.115365 4.247679 3.059003 6.328083 5.460272 6.689892 6.776522 5.187073 1.767764 1.770861 0.000000 10.505960 2.531185 3.842876 3.344150 4.605279 3.099839 2.755624 4.270547 4.282678 4.983495 2.195400 4.065644 5.444400 3.472813 1.091140 6.566637 4.536716 6.756052 7.689788 7.983493 8.796637 3.871378 8.906608 2.669968 4.068898 4.705395 4.829329 5.887739 5.465353 2.533646 4.628983 4.896023 5.966395 5.274702 2.235442 3.697163 4.343865 3.814821 0.000000 11.235679 3.915686 4.370375 4.161829 4.560511 3.904893 2.823141 5.003339 4.074916 5.199488 2.173804 4.768475 6.395804 2.735671 1.096124 7.459496 4.582766 7.770883 8.396104 8.917399 9.473543 4.262009 9.689908 2.410394 4.894624 4.141900 4.545681 6.099247 5.597041 3.057903 5.601029 5.322602 6.806504 6.482517 3.686660 2.968879 3.780543 2.606982 1.766514 0.000000 10.652852 3.866097 5.411002 5.067946 6.028893 4.260852 3.496892 5.047595 4.772055 5.497940 2.181998 5.483651 6.385045 2.749556 1.094633 7.237829 5.951036 7.225114 8.316877 8.270526 9.249585 5.466889 9.210188 3.594270 4.565604 4.822791 5.526369 6.532077 5.663173 2.465729 6.132152 6.161704 7.046588 6.350406 3.861764 2.456919 3.720954 3.196357 1.767510 1.769850 0.000000 11.168908 4.845395 2.127172 3.233299 2.156325 3.878116 3.720618 4.913281 3.778778 4.720074 5.146476 2.852687 5.563945 5.902791 5.445001 6.892619 1.078344 7.986128 7.274734 9.221388 8.607831 3.157910 9.476927 3.049459 5.795878 4.457491 2.918477 4.665214 5.728220 5.850827 3.639236 2.515961 5.061700 5.896365 4.561158 6.883118 6.203411 5.546004 5.278068 5.119335 6.535796 0.000000 4.875906 4.150068 6.573313 6.875033 8.680978 4.357982 5.363828 3.235643 5.550126 4.318274 5.376888 5.294187 2.724433 6.238143 6.326635 2.153372 7.746231 1.084974 3.388367 2.141504 3.872651 8.149039 3.377129 6.351824 2.671610 6.171878 6.279130 4.731992 4.213935 4.436023 5.025900 5.659260 3.739141 2.559670 5.063366 6.603904 5.902570 7.180709 6.128922 7.296705 6.593798 8.005608 0.000000 4.877050 5.759076 6.299024 7.314389 8.285234 4.867963 5.660116 3.602933 4.823547 3.416479 6.574108 4.890962 2.741344 7.127889 7.887008 2.151910 6.998057 3.388631 1.084405 3.872735 2.142580 8.382557 3.376558 6.463266 4.201415 5.458679 4.929722 2.679902 3.580201 6.216245 4.782540 4.377184 2.409370 3.641662 6.512840 7.973981 6.502682 7.630800 7.853191 8.444789 8.590446 6.688351 4.289670 0.000000 2.871687 6.566686 8.879490 9.296385 10.990206 6.600324 7.389709 5.246290 7.244663 5.847421 7.280579 7.523115 4.683345 7.774923 8.378525 3.417592 9.971280 2.157409 3.871137 1.082789 3.405986 10.554016 2.153915 8.450078 4.677658 7.646386 8.003844 6.091026 5.366379 6.314526 7.289248 7.684134 5.511689 4.790015 7.503034 8.028652 7.184837 8.753143 8.354503 9.344023 8.508032 10.087456 2.473454 4.955502 0.000000 2.873614 7.686925 8.677465 9.626144 10.678967 6.947344 7.606225 5.479791 6.701030 5.213634 8.204349 7.243989 4.693164 8.504216 9.611982 3.416653 9.399893 3.870539 2.158563 3.406713 1.082844 10.735176 2.152992 8.532711 5.692215 7.079408 6.991324 4.673625 4.880883 7.671189 7.123448 6.792925 4.710434 5.447276 8.549902 9.188255 7.683571 9.124060 9.691783 10.265568 10.135521 9.074377 4.955484 2.473449 4.298456 0.000000 13.166333 4.730354 3.139928 2.102314 2.152963 4.984270 5.073705 6.519530 6.250445 7.144001 5.685665 4.483011 7.186113 6.852080 4.867664 8.668337 3.143778 9.301233 9.593997 10.681299 10.941490 1.078851 11.414175 4.252116 6.942091 6.923455 6.022508 7.561156 8.056256 6.265151 4.796685 5.195272 7.116952 6.891634 3.808856 7.378223 7.651265 6.674350 4.133884 4.552830 5.668046 4.172150 8.827314 9.372290 11.266286 11.698567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5193550 0.1006059 0.0937041 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.38D-07 NBFU= 656 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= 666 666 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39236503307 -1400.39236503 1 1.395095568353e+03 -7.442428168821e+03 2.564806240526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14574 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 5.05D-14 1.00D-09 XBig12= 2.63D+02 7.18D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 4.23D+01 1.16D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.87D-01 5.02D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.64D-03 2.39D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 4.91D-06 2.48D-04. 119 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 1.02D-08 1.05D-05. 35 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.41D-11 3.15D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.50D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.678 -17.286 286.173 -9.556 -24.787 339.170 413.996 -19.032 290.065 -8.013 -30.229 359.590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146357S Mon Aug 30 17:55:27 2021 2.10892471e-01 -5.00043552e-01 1.28680535e+00 4.12678371e+02 -1.72859878e+01 2.86173099e+02 -9.55566137e+00 -2.47872999e+01 3.39169551e+02 -2.9503 -2.1527 -0.0012 -0.0005 0.0008 4.3669 22.9324 29.9537 37.5236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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_RRR/water/CONF37/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_RRR CONF37 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 2082.1836181127 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 -0.0575900837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.646644 0.000000 10.403193 3.002090 0.000000 11.109384 2.918050 1.363185 0.000000 12.493713 4.822244 2.194194 2.258244 0.000000 8.278756 1.435384 2.491122 3.052424 4.431049 0.000000 8.933146 2.530323 2.972373 3.560085 4.295114 1.563380 0.000000 6.753257 2.411335 3.842948 4.535818 5.851372 1.546572 2.430688 0.000000 8.309704 3.713855 3.718655 4.677364 5.030421 2.400314 1.545497 2.469139 0.000000 6.806750 3.686049 4.331531 5.291758 6.067627 2.454112 2.479830 1.545763 1.550189 0.000000 9.076254 2.888625 4.245094 4.449985 5.344584 2.594231 1.557897 3.160580 2.641193 3.345818 0.000000 8.958189 2.417256 1.459551 2.458927 3.613102 1.545791 2.571946 2.549725 3.034628 3.173201 3.929502 0.000000 6.072451 3.127075 4.407462 5.093994 6.573266 2.611390 3.855275 1.537902 3.787207 2.599812 4.647521 2.970879 0.000000 9.306199 4.391222 5.455754 5.795118 6.298695 3.895603 2.588368 4.131331 2.966670 3.794569 1.534261 5.146630 5.658005 0.000000 10.401912 3.155983 4.355589 4.116961 5.017575 3.365074 2.536067 4.337518 3.912791 4.756298 1.537076 4.481171 5.697063 2.502013 0.000000 4.562623 4.377930 5.889936 6.585726 8.032762 3.925919 4.937413 2.519937 4.616945 3.145701 5.492635 4.443716 1.510586 6.257310 6.691071 0.000000 11.311422 4.213947 1.340885 2.206250 1.330077 3.517659 3.501685 4.793568 3.991222 4.910975 4.811571 2.526318 5.462310 5.770048 4.869215 6.888803 0.000000 4.026898 4.705196 6.778231 7.274259 8.916914 4.598336 5.556672 3.242187 5.443386 4.033805 5.750588 5.395185 2.526884 6.479425 6.872646 1.400410 7.868060 0.000000 4.028866 5.572876 6.629556 7.509209 8.702327 4.875406 5.718032 3.451394 5.040006 3.515716 6.408872 5.176427 2.535967 6.973993 7.722849 1.398444 7.463966 2.402371 0.000000 2.734457 6.057136 8.125510 8.657644 10.252189 5.913716 6.738987 4.484504 6.469252 5.003871 6.826237 6.723800 3.816133 7.353189 8.010341 2.435874 9.172378 1.392998 2.788358 0.000000 2.734533 6.761330 8.002347 8.859686 10.065895 6.135120 6.875001 4.640601 6.131024 4.592845 7.395501 6.549435 3.823623 7.797152 8.758760 2.435617 8.826293 2.787698 1.395161 2.426622 0.000000 12.315371 4.114391 2.099984 1.323608 1.359458 4.132853 4.253278 5.648656 5.315090 6.191175 5.087787 3.498038 6.314283 6.261242 4.533279 7.803467 2.101065 8.531847 8.656424 9.905329 10.015646 0.000000 1.771257 6.945508 8.644907 9.348835 10.751733 6.555232 7.303560 5.042139 6.750871 5.219312 7.561044 7.198357 4.301300 7.952544 8.867740 2.791366 9.578810 2.395860 2.396476 1.391421 1.389661 10.558674 0.000000 9.984701 3.000037 2.514205 3.038533 3.355787 2.201908 1.094003 3.385127 2.168950 3.386967 2.144740 2.683321 4.683172 3.048617 2.523450 5.886186 2.738772 6.570899 6.630537 7.788315 7.840364 3.440564 8.336582 0.000000 6.495277 2.454141 4.588215 5.054943 6.517169 2.108390 2.736917 1.094440 3.006744 2.161989 2.882469 3.431115 2.134742 3.806087 4.063130 2.681673 5.581806 2.905316 3.784751 4.088833 4.761154 6.175657 4.864212 3.780730 0.000000 8.580441 4.569376 4.646249 5.540982 5.674878 3.373117 2.209897 3.335635 1.088481 2.212715 2.796246 4.100162 4.694968 2.517925 4.096436 5.321846 4.746126 6.038746 5.640445 6.924563 6.577007 6.042622 7.147830 2.703619 3.645268 0.000000 8.893970 4.203433 3.367771 4.521409 4.497699 2.809590 2.158838 3.086532 1.093151 2.177800 3.511377 2.857448 4.147321 3.867551 4.567729 5.091799 3.363296 6.101069 5.361254 7.150185 6.524750 5.018507 7.315169 2.331347 3.851719 1.745360 0.000000 6.669097 4.382934 4.547719 5.667603 6.289935 3.090922 3.310951 2.188086 2.193886 1.093147 4.376640 3.329469 2.652234 4.800284 5.731535 3.095728 5.028272 4.245329 3.082194 5.132253 4.211620 6.546257 5.097391 4.052867 3.005616 2.843795 2.327966 0.000000 6.202876 4.349350 5.363197 6.246587 7.044486 3.302227 3.142590 2.182591 2.203435 1.091747 3.575007 4.221778 3.147529 3.688470 5.090695 3.218183 5.931272 3.853976 3.476278 4.590971 4.275697 7.143048 4.755464 4.123598 2.321440 2.396335 2.994313 1.755010 0.000000 8.281614 2.620187 4.699162 4.848273 6.088945 2.607973 2.171512 2.794835 3.103119 3.291712 1.094638 4.125013 4.171698 2.133012 2.143877 4.853197 5.484425 4.900868 5.884879 5.944838 6.787489 5.684796 6.794381 2.998319 2.177057 3.357467 4.077218 4.363718 3.364651 0.000000 8.782645 2.567852 2.075114 2.733878 4.217789 2.166829 3.509215 2.866860 3.978171 3.787181 4.715515 1.089355 2.737629 6.021426 5.199902 4.229616 3.247725 5.154615 5.021996 6.502296 6.398430 3.905061 7.013593 3.700640 3.700419 5.061965 3.845879 3.827005 4.787870 4.716148 0.000000 8.780961 3.367007 2.057529 3.319420 3.910082 2.196388 2.870589 2.739764 2.758006 2.863315 4.375459 1.088091 3.084336 5.358161 5.137869 4.413508 2.628028 5.553528 4.860424 6.788937 6.230459 4.143003 7.056000 2.995565 3.775298 3.798850 2.287028 2.710978 3.954327 4.642102 1.768136 0.000000 6.529476 3.674449 4.155707 5.028246 6.280607 2.930273 4.145452 2.169498 3.884625 2.815326 5.218251 2.724537 1.093202 6.203577 6.243618 2.136779 5.087747 3.395928 2.635617 4.559910 4.021669 6.176950 4.786388 4.814121 3.046798 4.853442 3.952476 2.476936 3.551027 4.930064 2.417130 2.554254 0.000000 6.532087 2.784259 4.402098 4.825762 6.588237 2.779194 4.231309 2.157843 4.514661 3.519959 4.900023 3.095374 1.094238 6.096574 5.712396 2.140412 5.609152 2.716719 3.336342 4.074906 4.517438 6.121006 4.789543 4.976058 2.492991 5.462796 4.880889 3.688892 4.076279 4.342608 2.571519 3.515800 1.765520 0.000000 9.593067 0.970277 2.571468 2.117612 4.153785 1.964048 2.824350 3.250868 4.156997 4.393906 3.234953 2.482247 3.918996 4.761707 3.090016 5.257974 3.763133 5.636317 6.414950 6.999773 7.648399 3.281707 7.879930 2.935272 3.397354 5.005476 4.488438 5.036753 5.140717 3.211586 2.641895 3.534426 4.299397 3.513290 0.000000 9.701869 4.945153 6.306383 6.472312 7.069367 4.709357 3.525746 4.926348 4.042653 4.741228 2.166702 6.044876 6.414076 1.094507 2.667528 6.924078 6.665565 6.950484 7.712901 7.745188 8.442987 6.911741 8.441443 3.938047 4.409350 3.583077 4.958863 5.780905 4.515449 2.495484 6.858678 6.354394 7.064637 6.758540 5.292400 0.000000 8.478464 4.755520 5.875601 6.394598 6.918194 4.078666 2.914559 3.916226 2.770136 3.307940 2.195474 5.331374 5.383605 1.092658 3.470571 5.762593 6.214595 5.991691 6.329730 6.732026 7.037653 6.963740 7.206062 3.591473 3.582004 2.150570 3.749104 4.272833 2.941154 2.461156 6.174069 5.383582 5.931391 5.971970 5.287455 1.763711 0.000000 10.141626 4.967462 5.442477 5.837409 5.938866 4.331692 2.823699 4.758793 3.064235 4.229216 2.185155 5.349943 6.292742 1.095604 2.819735 6.994850 5.498532 7.364852 7.613574 8.265575 8.490587 6.088654 8.773602 2.930169 4.634949 2.448920 3.728018 5.115365 4.247679 3.059003 6.328083 5.460272 6.689892 6.776522 5.187073 1.767764 1.770861 0.000000 10.505960 2.531185 3.842876 3.344150 4.605279 3.099839 2.755624 4.270547 4.282678 4.983495 2.195400 4.065644 5.444400 3.472813 1.091140 6.566637 4.536716 6.756052 7.689788 7.983493 8.796637 3.871378 8.906608 2.669968 4.068898 4.705395 4.829329 5.887739 5.465353 2.533646 4.628983 4.896023 5.966395 5.274702 2.235442 3.697163 4.343865 3.814821 0.000000 11.235679 3.915686 4.370375 4.161829 4.560511 3.904893 2.823141 5.003339 4.074916 5.199488 2.173804 4.768475 6.395804 2.735671 1.096124 7.459496 4.582766 7.770883 8.396104 8.917399 9.473543 4.262009 9.689908 2.410394 4.894624 4.141900 4.545681 6.099247 5.597041 3.057903 5.601029 5.322602 6.806504 6.482517 3.686660 2.968879 3.780543 2.606982 1.766514 0.000000 10.652852 3.866097 5.411002 5.067946 6.028893 4.260852 3.496892 5.047595 4.772055 5.497940 2.181998 5.483651 6.385045 2.749556 1.094633 7.237829 5.951036 7.225114 8.316877 8.270526 9.249585 5.466889 9.210188 3.594270 4.565604 4.822791 5.526369 6.532077 5.663173 2.465729 6.132152 6.161704 7.046588 6.350406 3.861764 2.456919 3.720954 3.196357 1.767510 1.769850 0.000000 11.168908 4.845395 2.127172 3.233299 2.156325 3.878116 3.720618 4.913281 3.778778 4.720074 5.146476 2.852687 5.563945 5.902791 5.445001 6.892619 1.078344 7.986128 7.274734 9.221388 8.607831 3.157910 9.476927 3.049459 5.795878 4.457491 2.918477 4.665214 5.728220 5.850827 3.639236 2.515961 5.061700 5.896365 4.561158 6.883118 6.203411 5.546004 5.278068 5.119335 6.535796 0.000000 4.875906 4.150068 6.573313 6.875033 8.680978 4.357982 5.363828 3.235643 5.550126 4.318274 5.376888 5.294187 2.724433 6.238143 6.326635 2.153372 7.746231 1.084974 3.388367 2.141504 3.872651 8.149039 3.377129 6.351824 2.671610 6.171878 6.279130 4.731992 4.213935 4.436023 5.025900 5.659260 3.739141 2.559670 5.063366 6.603904 5.902570 7.180709 6.128922 7.296705 6.593798 8.005608 0.000000 4.877050 5.759076 6.299024 7.314389 8.285234 4.867963 5.660116 3.602933 4.823547 3.416479 6.574108 4.890962 2.741344 7.127889 7.887008 2.151910 6.998057 3.388631 1.084405 3.872735 2.142580 8.382557 3.376558 6.463266 4.201415 5.458679 4.929722 2.679902 3.580201 6.216245 4.782540 4.377184 2.409370 3.641662 6.512840 7.973981 6.502682 7.630800 7.853191 8.444789 8.590446 6.688351 4.289670 0.000000 2.871687 6.566686 8.879490 9.296385 10.990206 6.600324 7.389709 5.246290 7.244663 5.847421 7.280579 7.523115 4.683345 7.774923 8.378525 3.417592 9.971280 2.157409 3.871137 1.082789 3.405986 10.554016 2.153915 8.450078 4.677658 7.646386 8.003844 6.091026 5.366379 6.314526 7.289248 7.684134 5.511689 4.790015 7.503034 8.028652 7.184837 8.753143 8.354503 9.344023 8.508032 10.087456 2.473454 4.955502 0.000000 2.873614 7.686925 8.677465 9.626144 10.678967 6.947344 7.606225 5.479791 6.701030 5.213634 8.204349 7.243989 4.693164 8.504216 9.611982 3.416653 9.399893 3.870539 2.158563 3.406713 1.082844 10.735176 2.152992 8.532711 5.692215 7.079408 6.991324 4.673625 4.880883 7.671189 7.123448 6.792925 4.710434 5.447276 8.549902 9.188255 7.683571 9.124060 9.691783 10.265568 10.135521 9.074377 4.955484 2.473449 4.298456 0.000000 13.166333 4.730354 3.139928 2.102314 2.152963 4.984270 5.073705 6.519530 6.250445 7.144001 5.685665 4.483011 7.186113 6.852080 4.867664 8.668337 3.143778 9.301233 9.593997 10.681299 10.941490 1.078851 11.414175 4.252116 6.942091 6.923455 6.022508 7.561156 8.056256 6.265151 4.796685 5.195272 7.116952 6.891634 3.808856 7.378223 7.651265 6.674350 4.133884 4.552830 5.668046 4.172150 8.827314 9.372290 11.266286 11.698567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5193550 0.1006059 0.0937041 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.38D-07 NBFU= 656 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= 666 666 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39236503304 -1400.39236503 1 1.395095567094e+03 -7.442428166647e+03 2.564806239611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1449.300S Mon Aug 30 17:56:33 2021 GINC-DEPAZ13 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRRCONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.392365 RMSD=5.651e-09 Dipole=-0.1879876,0.3891154,1.3280179 Quadrupole=-24.7631565,10.7538058,14.0093507,4.0306539,1.2873321,4.4791535 PG=C01 [X(C18H24Cl1N3O1)] 0 6.7704595143 -0.4124957274 -0.0084931282 0 -1.6904057836 0.1512103244 -1.6997773051 0 -3.4358954627 1.5807764579 0.2806648806 0 -4.1326536447 1.5275702817 -0.8897925343 0 -5.5472469742 1.4836363723 0.8699408914 0 -1.4857104588 0.1354136412 -0.2791515836 0 -2.1249621957 -1.0803434116 0.4674725947 0 0.0264486904 -0.0594041208 -0.0197208178 0 -1.3161125009 -1.0788601122 1.7844088839 0 0.1181604276 -0.6183402805 1.4185293809 0 -2.0805183232 -2.3877509448 -0.3785500983 0 -1.9797960739 1.4818649044 0.2974048879 0 0.9137795362 1.1656965577 -0.2970535418 0 -1.9372083412 -3.6618901319 0.4640574797 0 -3.3449530215 -2.4976393264 -1.2455748251 0 2.3810984877 0.8125298087 -0.2328813096 0 -4.2934005665 1.5366881809 1.3105749429 0 2.9977978372 0.1480710741 -1.3002733439 0 3.1462095386 1.0922758994 0.9037770851 0 4.3374976483 -0.2292683271 -1.2431500743 0 4.4892175502 0.7229272371 0.9836858675 0 -5.3902575512 1.4749975795 -0.4803945277 0 5.0665322554 0.0634733653 -0.0947327117 0 -3.1785246977 -0.8865758826 0.6895163593 0 0.3287954036 -0.8429928125 -0.721415012 0 -1.3334359216 -2.0407355712 2.2936100605 0 -1.7705562879 -0.3604034504 2.4716346286 0 0.4724972071 0.1485339342 2.1123021644 0 0.8334554041 -1.4418711842 1.4639333934 0 -1.2158625473 -2.3419214693 -1.0482530036 0 -1.5777084817 2.3002002501 -0.298704611 0 -1.6667319222 1.6188392213 1.3304443055 0 0.7003886633 1.9529426059 0.4308185756 0 0.6763738202 1.5592585409 -1.2900814607 0 -2.6025759583 0.4369339646 -1.8663450316 0 -2.0060403189 -4.5440625787 -0.1801313472 0 -0.9774800288 -3.7092023444 0.9842341101 0 -2.7332817929 -3.734972747 1.2132395567 0 -3.5014723306 -1.6098069665 -1.8602627124 0 -4.2290473409 -2.623723868 -0.6099907783 0 -3.2868106858 -3.3634454767 -1.9128232289 0 -3.9705977567 1.5526632742 2.3393451325 0 2.4238660003 -0.0789252238 -2.1925982536 0 2.6909236358 1.606018698 1.7432509849 0 4.8047326613 -0.7391703247 -2.0762911404 0 5.0712378538 0.945582054 1.8692522025 0 -6.2132022995 1.4346087704 -1.1768492339 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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_RRR/water/CONF37/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_RRR CONF37 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 2082.1836181127 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 -0.0575900837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.646644 0.000000 10.403193 3.002090 0.000000 11.109384 2.918050 1.363185 0.000000 12.493713 4.822244 2.194194 2.258244 0.000000 8.278756 1.435384 2.491122 3.052424 4.431049 0.000000 8.933146 2.530323 2.972373 3.560085 4.295114 1.563380 0.000000 6.753257 2.411335 3.842948 4.535818 5.851372 1.546572 2.430688 0.000000 8.309704 3.713855 3.718655 4.677364 5.030421 2.400314 1.545497 2.469139 0.000000 6.806750 3.686049 4.331531 5.291758 6.067627 2.454112 2.479830 1.545763 1.550189 0.000000 9.076254 2.888625 4.245094 4.449985 5.344584 2.594231 1.557897 3.160580 2.641193 3.345818 0.000000 8.958189 2.417256 1.459551 2.458927 3.613102 1.545791 2.571946 2.549725 3.034628 3.173201 3.929502 0.000000 6.072451 3.127075 4.407462 5.093994 6.573266 2.611390 3.855275 1.537902 3.787207 2.599812 4.647521 2.970879 0.000000 9.306199 4.391222 5.455754 5.795118 6.298695 3.895603 2.588368 4.131331 2.966670 3.794569 1.534261 5.146630 5.658005 0.000000 10.401912 3.155983 4.355589 4.116961 5.017575 3.365074 2.536067 4.337518 3.912791 4.756298 1.537076 4.481171 5.697063 2.502013 0.000000 4.562623 4.377930 5.889936 6.585726 8.032762 3.925919 4.937413 2.519937 4.616945 3.145701 5.492635 4.443716 1.510586 6.257310 6.691071 0.000000 11.311422 4.213947 1.340885 2.206250 1.330077 3.517659 3.501685 4.793568 3.991222 4.910975 4.811571 2.526318 5.462310 5.770048 4.869215 6.888803 0.000000 4.026898 4.705196 6.778231 7.274259 8.916914 4.598336 5.556672 3.242187 5.443386 4.033805 5.750588 5.395185 2.526884 6.479425 6.872646 1.400410 7.868060 0.000000 4.028866 5.572876 6.629556 7.509209 8.702327 4.875406 5.718032 3.451394 5.040006 3.515716 6.408872 5.176427 2.535967 6.973993 7.722849 1.398444 7.463966 2.402371 0.000000 2.734457 6.057136 8.125510 8.657644 10.252189 5.913716 6.738987 4.484504 6.469252 5.003871 6.826237 6.723800 3.816133 7.353189 8.010341 2.435874 9.172378 1.392998 2.788358 0.000000 2.734533 6.761330 8.002347 8.859686 10.065895 6.135120 6.875001 4.640601 6.131024 4.592845 7.395501 6.549435 3.823623 7.797152 8.758760 2.435617 8.826293 2.787698 1.395161 2.426622 0.000000 12.315371 4.114391 2.099984 1.323608 1.359458 4.132853 4.253278 5.648656 5.315090 6.191175 5.087787 3.498038 6.314283 6.261242 4.533279 7.803467 2.101065 8.531847 8.656424 9.905329 10.015646 0.000000 1.771257 6.945508 8.644907 9.348835 10.751733 6.555232 7.303560 5.042139 6.750871 5.219312 7.561044 7.198357 4.301300 7.952544 8.867740 2.791366 9.578810 2.395860 2.396476 1.391421 1.389661 10.558674 0.000000 9.984701 3.000037 2.514205 3.038533 3.355787 2.201908 1.094003 3.385127 2.168950 3.386967 2.144740 2.683321 4.683172 3.048617 2.523450 5.886186 2.738772 6.570899 6.630537 7.788315 7.840364 3.440564 8.336582 0.000000 6.495277 2.454141 4.588215 5.054943 6.517169 2.108390 2.736917 1.094440 3.006744 2.161989 2.882469 3.431115 2.134742 3.806087 4.063130 2.681673 5.581806 2.905316 3.784751 4.088833 4.761154 6.175657 4.864212 3.780730 0.000000 8.580441 4.569376 4.646249 5.540982 5.674878 3.373117 2.209897 3.335635 1.088481 2.212715 2.796246 4.100162 4.694968 2.517925 4.096436 5.321846 4.746126 6.038746 5.640445 6.924563 6.577007 6.042622 7.147830 2.703619 3.645268 0.000000 8.893970 4.203433 3.367771 4.521409 4.497699 2.809590 2.158838 3.086532 1.093151 2.177800 3.511377 2.857448 4.147321 3.867551 4.567729 5.091799 3.363296 6.101069 5.361254 7.150185 6.524750 5.018507 7.315169 2.331347 3.851719 1.745360 0.000000 6.669097 4.382934 4.547719 5.667603 6.289935 3.090922 3.310951 2.188086 2.193886 1.093147 4.376640 3.329469 2.652234 4.800284 5.731535 3.095728 5.028272 4.245329 3.082194 5.132253 4.211620 6.546257 5.097391 4.052867 3.005616 2.843795 2.327966 0.000000 6.202876 4.349350 5.363197 6.246587 7.044486 3.302227 3.142590 2.182591 2.203435 1.091747 3.575007 4.221778 3.147529 3.688470 5.090695 3.218183 5.931272 3.853976 3.476278 4.590971 4.275697 7.143048 4.755464 4.123598 2.321440 2.396335 2.994313 1.755010 0.000000 8.281614 2.620187 4.699162 4.848273 6.088945 2.607973 2.171512 2.794835 3.103119 3.291712 1.094638 4.125013 4.171698 2.133012 2.143877 4.853197 5.484425 4.900868 5.884879 5.944838 6.787489 5.684796 6.794381 2.998319 2.177057 3.357467 4.077218 4.363718 3.364651 0.000000 8.782645 2.567852 2.075114 2.733878 4.217789 2.166829 3.509215 2.866860 3.978171 3.787181 4.715515 1.089355 2.737629 6.021426 5.199902 4.229616 3.247725 5.154615 5.021996 6.502296 6.398430 3.905061 7.013593 3.700640 3.700419 5.061965 3.845879 3.827005 4.787870 4.716148 0.000000 8.780961 3.367007 2.057529 3.319420 3.910082 2.196388 2.870589 2.739764 2.758006 2.863315 4.375459 1.088091 3.084336 5.358161 5.137869 4.413508 2.628028 5.553528 4.860424 6.788937 6.230459 4.143003 7.056000 2.995565 3.775298 3.798850 2.287028 2.710978 3.954327 4.642102 1.768136 0.000000 6.529476 3.674449 4.155707 5.028246 6.280607 2.930273 4.145452 2.169498 3.884625 2.815326 5.218251 2.724537 1.093202 6.203577 6.243618 2.136779 5.087747 3.395928 2.635617 4.559910 4.021669 6.176950 4.786388 4.814121 3.046798 4.853442 3.952476 2.476936 3.551027 4.930064 2.417130 2.554254 0.000000 6.532087 2.784259 4.402098 4.825762 6.588237 2.779194 4.231309 2.157843 4.514661 3.519959 4.900023 3.095374 1.094238 6.096574 5.712396 2.140412 5.609152 2.716719 3.336342 4.074906 4.517438 6.121006 4.789543 4.976058 2.492991 5.462796 4.880889 3.688892 4.076279 4.342608 2.571519 3.515800 1.765520 0.000000 9.593067 0.970277 2.571468 2.117612 4.153785 1.964048 2.824350 3.250868 4.156997 4.393906 3.234953 2.482247 3.918996 4.761707 3.090016 5.257974 3.763133 5.636317 6.414950 6.999773 7.648399 3.281707 7.879930 2.935272 3.397354 5.005476 4.488438 5.036753 5.140717 3.211586 2.641895 3.534426 4.299397 3.513290 0.000000 9.701869 4.945153 6.306383 6.472312 7.069367 4.709357 3.525746 4.926348 4.042653 4.741228 2.166702 6.044876 6.414076 1.094507 2.667528 6.924078 6.665565 6.950484 7.712901 7.745188 8.442987 6.911741 8.441443 3.938047 4.409350 3.583077 4.958863 5.780905 4.515449 2.495484 6.858678 6.354394 7.064637 6.758540 5.292400 0.000000 8.478464 4.755520 5.875601 6.394598 6.918194 4.078666 2.914559 3.916226 2.770136 3.307940 2.195474 5.331374 5.383605 1.092658 3.470571 5.762593 6.214595 5.991691 6.329730 6.732026 7.037653 6.963740 7.206062 3.591473 3.582004 2.150570 3.749104 4.272833 2.941154 2.461156 6.174069 5.383582 5.931391 5.971970 5.287455 1.763711 0.000000 10.141626 4.967462 5.442477 5.837409 5.938866 4.331692 2.823699 4.758793 3.064235 4.229216 2.185155 5.349943 6.292742 1.095604 2.819735 6.994850 5.498532 7.364852 7.613574 8.265575 8.490587 6.088654 8.773602 2.930169 4.634949 2.448920 3.728018 5.115365 4.247679 3.059003 6.328083 5.460272 6.689892 6.776522 5.187073 1.767764 1.770861 0.000000 10.505960 2.531185 3.842876 3.344150 4.605279 3.099839 2.755624 4.270547 4.282678 4.983495 2.195400 4.065644 5.444400 3.472813 1.091140 6.566637 4.536716 6.756052 7.689788 7.983493 8.796637 3.871378 8.906608 2.669968 4.068898 4.705395 4.829329 5.887739 5.465353 2.533646 4.628983 4.896023 5.966395 5.274702 2.235442 3.697163 4.343865 3.814821 0.000000 11.235679 3.915686 4.370375 4.161829 4.560511 3.904893 2.823141 5.003339 4.074916 5.199488 2.173804 4.768475 6.395804 2.735671 1.096124 7.459496 4.582766 7.770883 8.396104 8.917399 9.473543 4.262009 9.689908 2.410394 4.894624 4.141900 4.545681 6.099247 5.597041 3.057903 5.601029 5.322602 6.806504 6.482517 3.686660 2.968879 3.780543 2.606982 1.766514 0.000000 10.652852 3.866097 5.411002 5.067946 6.028893 4.260852 3.496892 5.047595 4.772055 5.497940 2.181998 5.483651 6.385045 2.749556 1.094633 7.237829 5.951036 7.225114 8.316877 8.270526 9.249585 5.466889 9.210188 3.594270 4.565604 4.822791 5.526369 6.532077 5.663173 2.465729 6.132152 6.161704 7.046588 6.350406 3.861764 2.456919 3.720954 3.196357 1.767510 1.769850 0.000000 11.168908 4.845395 2.127172 3.233299 2.156325 3.878116 3.720618 4.913281 3.778778 4.720074 5.146476 2.852687 5.563945 5.902791 5.445001 6.892619 1.078344 7.986128 7.274734 9.221388 8.607831 3.157910 9.476927 3.049459 5.795878 4.457491 2.918477 4.665214 5.728220 5.850827 3.639236 2.515961 5.061700 5.896365 4.561158 6.883118 6.203411 5.546004 5.278068 5.119335 6.535796 0.000000 4.875906 4.150068 6.573313 6.875033 8.680978 4.357982 5.363828 3.235643 5.550126 4.318274 5.376888 5.294187 2.724433 6.238143 6.326635 2.153372 7.746231 1.084974 3.388367 2.141504 3.872651 8.149039 3.377129 6.351824 2.671610 6.171878 6.279130 4.731992 4.213935 4.436023 5.025900 5.659260 3.739141 2.559670 5.063366 6.603904 5.902570 7.180709 6.128922 7.296705 6.593798 8.005608 0.000000 4.877050 5.759076 6.299024 7.314389 8.285234 4.867963 5.660116 3.602933 4.823547 3.416479 6.574108 4.890962 2.741344 7.127889 7.887008 2.151910 6.998057 3.388631 1.084405 3.872735 2.142580 8.382557 3.376558 6.463266 4.201415 5.458679 4.929722 2.679902 3.580201 6.216245 4.782540 4.377184 2.409370 3.641662 6.512840 7.973981 6.502682 7.630800 7.853191 8.444789 8.590446 6.688351 4.289670 0.000000 2.871687 6.566686 8.879490 9.296385 10.990206 6.600324 7.389709 5.246290 7.244663 5.847421 7.280579 7.523115 4.683345 7.774923 8.378525 3.417592 9.971280 2.157409 3.871137 1.082789 3.405986 10.554016 2.153915 8.450078 4.677658 7.646386 8.003844 6.091026 5.366379 6.314526 7.289248 7.684134 5.511689 4.790015 7.503034 8.028652 7.184837 8.753143 8.354503 9.344023 8.508032 10.087456 2.473454 4.955502 0.000000 2.873614 7.686925 8.677465 9.626144 10.678967 6.947344 7.606225 5.479791 6.701030 5.213634 8.204349 7.243989 4.693164 8.504216 9.611982 3.416653 9.399893 3.870539 2.158563 3.406713 1.082844 10.735176 2.152992 8.532711 5.692215 7.079408 6.991324 4.673625 4.880883 7.671189 7.123448 6.792925 4.710434 5.447276 8.549902 9.188255 7.683571 9.124060 9.691783 10.265568 10.135521 9.074377 4.955484 2.473449 4.298456 0.000000 13.166333 4.730354 3.139928 2.102314 2.152963 4.984270 5.073705 6.519530 6.250445 7.144001 5.685665 4.483011 7.186113 6.852080 4.867664 8.668337 3.143778 9.301233 9.593997 10.681299 10.941490 1.078851 11.414175 4.252116 6.942091 6.923455 6.022508 7.561156 8.056256 6.265151 4.796685 5.195272 7.116952 6.891634 3.808856 7.378223 7.651265 6.674350 4.133884 4.552830 5.668046 4.172150 8.827314 9.372290 11.266286 11.698567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5193550 0.1006059 0.0937041 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= 1.15D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.38D-07 NBFU= 656 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= 666 666 666 666 666 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39236503304 -1400.39236503 1 1.395095567094e+03 -7.442428166647e+03 2.564806239611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0874 243.71 0.0090 0.000 88 90 0.12218 88 91 -0.32627 89 90 0.57591 89 91 0.19174 -1400.20540529 2 Singlet-A 5.5911 221.75 0.2485 0.000 88 90 0.25063 89 90 -0.22738 89 91 0.60738 3 Singlet-A 5.8024 213.68 0.0013 0.000 89 92 -0.11339 89 93 0.52045 89 94 0.39485 89 95 -0.17395 4 Singlet-A 5.8747 211.05 0.0003 0.000 87 92 0.11000 89 92 0.68329 5 Singlet-A 6.0539 204.80 0.0046 0.000 89 93 -0.35704 89 94 0.55323 89 95 0.22975 6 Singlet-A 6.1733 200.84 0.0629 0.000 86 90 -0.11406 87 90 0.61566 87 92 -0.17725 88 90 0.19406 88 91 0.11608 7 Singlet-A 6.2405 198.68 0.0734 0.000 84 92 -0.11119 85 92 0.10594 86 92 -0.14013 87 90 0.19152 87 91 0.15854 87 92 0.55063 88 91 0.16293 88 92 0.17007 8 Singlet-A 6.2695 197.76 0.0700 0.000 87 91 0.53505 87 92 -0.21812 88 90 -0.22121 88 91 0.25514 89 91 0.10416 9 Singlet-A 6.3755 194.47 0.2509 0.000 87 90 0.10472 87 91 0.39118 88 90 0.23451 88 91 -0.37666 88 93 -0.11195 89 90 -0.23405 89 91 -0.13707 10 Singlet-A 6.4241 193.00 0.0095 0.000 83 92 0.17164 84 92 -0.56645 85 92 0.29451 86 92 0.14140 87 92 -0.12466 PT69761.300S Mon Aug 30 18:46:23 2021 GINC-DEPAZ13 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.392365 RMSD=5.744e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.7704595143 -0.4124957274 -0.0084931282 0 -1.6904057836 0.1512103244 -1.6997773051 0 -3.4358954627 1.5807764579 0.2806648806 0 -4.1326536447 1.5275702817 -0.8897925343 0 -5.5472469742 1.4836363723 0.8699408914 0 -1.4857104588 0.1354136412 -0.2791515836 0 -2.1249621957 -1.0803434116 0.4674725947 0 0.0264486904 -0.0594041208 -0.0197208178 0 -1.3161125009 -1.0788601122 1.7844088839 0 0.1181604276 -0.6183402805 1.4185293809 0 -2.0805183232 -2.3877509448 -0.3785500983 0 -1.9797960739 1.4818649044 0.2974048879 0 0.9137795362 1.1656965577 -0.2970535418 0 -1.9372083412 -3.6618901319 0.4640574797 0 -3.3449530215 -2.4976393264 -1.2455748251 0 2.3810984877 0.8125298087 -0.2328813096 0 -4.2934005665 1.5366881809 1.3105749429 0 2.9977978372 0.1480710741 -1.3002733439 0 3.1462095386 1.0922758994 0.9037770851 0 4.3374976483 -0.2292683271 -1.2431500743 0 4.4892175502 0.7229272371 0.9836858675 0 -5.3902575512 1.4749975795 -0.4803945277 0 5.0665322554 0.0634733653 -0.0947327117 0 -3.1785246977 -0.8865758826 0.6895163593 0 0.3287954036 -0.8429928125 -0.721415012 0 -1.3334359216 -2.0407355712 2.2936100605 0 -1.7705562879 -0.3604034504 2.4716346286 0 0.4724972071 0.1485339342 2.1123021644 0 0.8334554041 -1.4418711842 1.4639333934 0 -1.2158625473 -2.3419214693 -1.0482530036 0 -1.5777084817 2.3002002501 -0.298704611 0 -1.6667319222 1.6188392213 1.3304443055 0 0.7003886633 1.9529426059 0.4308185756 0 0.6763738202 1.5592585409 -1.2900814607 0 -2.6025759583 0.4369339646 -1.8663450316 0 -2.0060403189 -4.5440625787 -0.1801313472 0 -0.9774800288 -3.7092023444 0.9842341101 0 -2.7332817929 -3.734972747 1.2132395567 0 -3.5014723306 -1.6098069665 -1.8602627124 0 -4.2290473409 -2.623723868 -0.6099907783 0 -3.2868106858 -3.3634454767 -1.9128232289 0 -3.9705977567 1.5526632742 2.3393451325 0 2.4238660003 -0.0789252238 -2.1925982536 0 2.6909236358 1.606018698 1.7432509849 0 4.8047326613 -0.7391703247 -2.0762911404 0 5.0712378538 0.945582054 1.8692522025 0 -6.2132022995 1.4346087704 -1.1768492339 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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_RRR/water/CONF37/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_RRR CONF37 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 2082.1836181127 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 -0.0575900837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.646644 0.000000 10.403193 3.002090 0.000000 11.109384 2.918050 1.363185 0.000000 12.493713 4.822244 2.194194 2.258244 0.000000 8.278756 1.435384 2.491122 3.052424 4.431049 0.000000 8.933146 2.530323 2.972373 3.560085 4.295114 1.563380 0.000000 6.753257 2.411335 3.842948 4.535818 5.851372 1.546572 2.430688 0.000000 8.309704 3.713855 3.718655 4.677364 5.030421 2.400314 1.545497 2.469139 0.000000 6.806750 3.686049 4.331531 5.291758 6.067627 2.454112 2.479830 1.545763 1.550189 0.000000 9.076254 2.888625 4.245094 4.449985 5.344584 2.594231 1.557897 3.160580 2.641193 3.345818 0.000000 8.958189 2.417256 1.459551 2.458927 3.613102 1.545791 2.571946 2.549725 3.034628 3.173201 3.929502 0.000000 6.072451 3.127075 4.407462 5.093994 6.573266 2.611390 3.855275 1.537902 3.787207 2.599812 4.647521 2.970879 0.000000 9.306199 4.391222 5.455754 5.795118 6.298695 3.895603 2.588368 4.131331 2.966670 3.794569 1.534261 5.146630 5.658005 0.000000 10.401912 3.155983 4.355589 4.116961 5.017575 3.365074 2.536067 4.337518 3.912791 4.756298 1.537076 4.481171 5.697063 2.502013 0.000000 4.562623 4.377930 5.889936 6.585726 8.032762 3.925919 4.937413 2.519937 4.616945 3.145701 5.492635 4.443716 1.510586 6.257310 6.691071 0.000000 11.311422 4.213947 1.340885 2.206250 1.330077 3.517659 3.501685 4.793568 3.991222 4.910975 4.811571 2.526318 5.462310 5.770048 4.869215 6.888803 0.000000 4.026898 4.705196 6.778231 7.274259 8.916914 4.598336 5.556672 3.242187 5.443386 4.033805 5.750588 5.395185 2.526884 6.479425 6.872646 1.400410 7.868060 0.000000 4.028866 5.572876 6.629556 7.509209 8.702327 4.875406 5.718032 3.451394 5.040006 3.515716 6.408872 5.176427 2.535967 6.973993 7.722849 1.398444 7.463966 2.402371 0.000000 2.734457 6.057136 8.125510 8.657644 10.252189 5.913716 6.738987 4.484504 6.469252 5.003871 6.826237 6.723800 3.816133 7.353189 8.010341 2.435874 9.172378 1.392998 2.788358 0.000000 2.734533 6.761330 8.002347 8.859686 10.065895 6.135120 6.875001 4.640601 6.131024 4.592845 7.395501 6.549435 3.823623 7.797152 8.758760 2.435617 8.826293 2.787698 1.395161 2.426622 0.000000 12.315371 4.114391 2.099984 1.323608 1.359458 4.132853 4.253278 5.648656 5.315090 6.191175 5.087787 3.498038 6.314283 6.261242 4.533279 7.803467 2.101065 8.531847 8.656424 9.905329 10.015646 0.000000 1.771257 6.945508 8.644907 9.348835 10.751733 6.555232 7.303560 5.042139 6.750871 5.219312 7.561044 7.198357 4.301300 7.952544 8.867740 2.791366 9.578810 2.395860 2.396476 1.391421 1.389661 10.558674 0.000000 9.984701 3.000037 2.514205 3.038533 3.355787 2.201908 1.094003 3.385127 2.168950 3.386967 2.144740 2.683321 4.683172 3.048617 2.523450 5.886186 2.738772 6.570899 6.630537 7.788315 7.840364 3.440564 8.336582 0.000000 6.495277 2.454141 4.588215 5.054943 6.517169 2.108390 2.736917 1.094440 3.006744 2.161989 2.882469 3.431115 2.134742 3.806087 4.063130 2.681673 5.581806 2.905316 3.784751 4.088833 4.761154 6.175657 4.864212 3.780730 0.000000 8.580441 4.569376 4.646249 5.540982 5.674878 3.373117 2.209897 3.335635 1.088481 2.212715 2.796246 4.100162 4.694968 2.517925 4.096436 5.321846 4.746126 6.038746 5.640445 6.924563 6.577007 6.042622 7.147830 2.703619 3.645268 0.000000 8.893970 4.203433 3.367771 4.521409 4.497699 2.809590 2.158838 3.086532 1.093151 2.177800 3.511377 2.857448 4.147321 3.867551 4.567729 5.091799 3.363296 6.101069 5.361254 7.150185 6.524750 5.018507 7.315169 2.331347 3.851719 1.745360 0.000000 6.669097 4.382934 4.547719 5.667603 6.289935 3.090922 3.310951 2.188086 2.193886 1.093147 4.376640 3.329469 2.652234 4.800284 5.731535 3.095728 5.028272 4.245329 3.082194 5.132253 4.211620 6.546257 5.097391 4.052867 3.005616 2.843795 2.327966 0.000000 6.202876 4.349350 5.363197 6.246587 7.044486 3.302227 3.142590 2.182591 2.203435 1.091747 3.575007 4.221778 3.147529 3.688470 5.090695 3.218183 5.931272 3.853976 3.476278 4.590971 4.275697 7.143048 4.755464 4.123598 2.321440 2.396335 2.994313 1.755010 0.000000 8.281614 2.620187 4.699162 4.848273 6.088945 2.607973 2.171512 2.794835 3.103119 3.291712 1.094638 4.125013 4.171698 2.133012 2.143877 4.853197 5.484425 4.900868 5.884879 5.944838 6.787489 5.684796 6.794381 2.998319 2.177057 3.357467 4.077218 4.363718 3.364651 0.000000 8.782645 2.567852 2.075114 2.733878 4.217789 2.166829 3.509215 2.866860 3.978171 3.787181 4.715515 1.089355 2.737629 6.021426 5.199902 4.229616 3.247725 5.154615 5.021996 6.502296 6.398430 3.905061 7.013593 3.700640 3.700419 5.061965 3.845879 3.827005 4.787870 4.716148 0.000000 8.780961 3.367007 2.057529 3.319420 3.910082 2.196388 2.870589 2.739764 2.758006 2.863315 4.375459 1.088091 3.084336 5.358161 5.137869 4.413508 2.628028 5.553528 4.860424 6.788937 6.230459 4.143003 7.056000 2.995565 3.775298 3.798850 2.287028 2.710978 3.954327 4.642102 1.768136 0.000000 6.529476 3.674449 4.155707 5.028246 6.280607 2.930273 4.145452 2.169498 3.884625 2.815326 5.218251 2.724537 1.093202 6.203577 6.243618 2.136779 5.087747 3.395928 2.635617 4.559910 4.021669 6.176950 4.786388 4.814121 3.046798 4.853442 3.952476 2.476936 3.551027 4.930064 2.417130 2.554254 0.000000 6.532087 2.784259 4.402098 4.825762 6.588237 2.779194 4.231309 2.157843 4.514661 3.519959 4.900023 3.095374 1.094238 6.096574 5.712396 2.140412 5.609152 2.716719 3.336342 4.074906 4.517438 6.121006 4.789543 4.976058 2.492991 5.462796 4.880889 3.688892 4.076279 4.342608 2.571519 3.515800 1.765520 0.000000 9.593067 0.970277 2.571468 2.117612 4.153785 1.964048 2.824350 3.250868 4.156997 4.393906 3.234953 2.482247 3.918996 4.761707 3.090016 5.257974 3.763133 5.636317 6.414950 6.999773 7.648399 3.281707 7.879930 2.935272 3.397354 5.005476 4.488438 5.036753 5.140717 3.211586 2.641895 3.534426 4.299397 3.513290 0.000000 9.701869 4.945153 6.306383 6.472312 7.069367 4.709357 3.525746 4.926348 4.042653 4.741228 2.166702 6.044876 6.414076 1.094507 2.667528 6.924078 6.665565 6.950484 7.712901 7.745188 8.442987 6.911741 8.441443 3.938047 4.409350 3.583077 4.958863 5.780905 4.515449 2.495484 6.858678 6.354394 7.064637 6.758540 5.292400 0.000000 8.478464 4.755520 5.875601 6.394598 6.918194 4.078666 2.914559 3.916226 2.770136 3.307940 2.195474 5.331374 5.383605 1.092658 3.470571 5.762593 6.214595 5.991691 6.329730 6.732026 7.037653 6.963740 7.206062 3.591473 3.582004 2.150570 3.749104 4.272833 2.941154 2.461156 6.174069 5.383582 5.931391 5.971970 5.287455 1.763711 0.000000 10.141626 4.967462 5.442477 5.837409 5.938866 4.331692 2.823699 4.758793 3.064235 4.229216 2.185155 5.349943 6.292742 1.095604 2.819735 6.994850 5.498532 7.364852 7.613574 8.265575 8.490587 6.088654 8.773602 2.930169 4.634949 2.448920 3.728018 5.115365 4.247679 3.059003 6.328083 5.460272 6.689892 6.776522 5.187073 1.767764 1.770861 0.000000 10.505960 2.531185 3.842876 3.344150 4.605279 3.099839 2.755624 4.270547 4.282678 4.983495 2.195400 4.065644 5.444400 3.472813 1.091140 6.566637 4.536716 6.756052 7.689788 7.983493 8.796637 3.871378 8.906608 2.669968 4.068898 4.705395 4.829329 5.887739 5.465353 2.533646 4.628983 4.896023 5.966395 5.274702 2.235442 3.697163 4.343865 3.814821 0.000000 11.235679 3.915686 4.370375 4.161829 4.560511 3.904893 2.823141 5.003339 4.074916 5.199488 2.173804 4.768475 6.395804 2.735671 1.096124 7.459496 4.582766 7.770883 8.396104 8.917399 9.473543 4.262009 9.689908 2.410394 4.894624 4.141900 4.545681 6.099247 5.597041 3.057903 5.601029 5.322602 6.806504 6.482517 3.686660 2.968879 3.780543 2.606982 1.766514 0.000000 10.652852 3.866097 5.411002 5.067946 6.028893 4.260852 3.496892 5.047595 4.772055 5.497940 2.181998 5.483651 6.385045 2.749556 1.094633 7.237829 5.951036 7.225114 8.316877 8.270526 9.249585 5.466889 9.210188 3.594270 4.565604 4.822791 5.526369 6.532077 5.663173 2.465729 6.132152 6.161704 7.046588 6.350406 3.861764 2.456919 3.720954 3.196357 1.767510 1.769850 0.000000 11.168908 4.845395 2.127172 3.233299 2.156325 3.878116 3.720618 4.913281 3.778778 4.720074 5.146476 2.852687 5.563945 5.902791 5.445001 6.892619 1.078344 7.986128 7.274734 9.221388 8.607831 3.157910 9.476927 3.049459 5.795878 4.457491 2.918477 4.665214 5.728220 5.850827 3.639236 2.515961 5.061700 5.896365 4.561158 6.883118 6.203411 5.546004 5.278068 5.119335 6.535796 0.000000 4.875906 4.150068 6.573313 6.875033 8.680978 4.357982 5.363828 3.235643 5.550126 4.318274 5.376888 5.294187 2.724433 6.238143 6.326635 2.153372 7.746231 1.084974 3.388367 2.141504 3.872651 8.149039 3.377129 6.351824 2.671610 6.171878 6.279130 4.731992 4.213935 4.436023 5.025900 5.659260 3.739141 2.559670 5.063366 6.603904 5.902570 7.180709 6.128922 7.296705 6.593798 8.005608 0.000000 4.877050 5.759076 6.299024 7.314389 8.285234 4.867963 5.660116 3.602933 4.823547 3.416479 6.574108 4.890962 2.741344 7.127889 7.887008 2.151910 6.998057 3.388631 1.084405 3.872735 2.142580 8.382557 3.376558 6.463266 4.201415 5.458679 4.929722 2.679902 3.580201 6.216245 4.782540 4.377184 2.409370 3.641662 6.512840 7.973981 6.502682 7.630800 7.853191 8.444789 8.590446 6.688351 4.289670 0.000000 2.871687 6.566686 8.879490 9.296385 10.990206 6.600324 7.389709 5.246290 7.244663 5.847421 7.280579 7.523115 4.683345 7.774923 8.378525 3.417592 9.971280 2.157409 3.871137 1.082789 3.405986 10.554016 2.153915 8.450078 4.677658 7.646386 8.003844 6.091026 5.366379 6.314526 7.289248 7.684134 5.511689 4.790015 7.503034 8.028652 7.184837 8.753143 8.354503 9.344023 8.508032 10.087456 2.473454 4.955502 0.000000 2.873614 7.686925 8.677465 9.626144 10.678967 6.947344 7.606225 5.479791 6.701030 5.213634 8.204349 7.243989 4.693164 8.504216 9.611982 3.416653 9.399893 3.870539 2.158563 3.406713 1.082844 10.735176 2.152992 8.532711 5.692215 7.079408 6.991324 4.673625 4.880883 7.671189 7.123448 6.792925 4.710434 5.447276 8.549902 9.188255 7.683571 9.124060 9.691783 10.265568 10.135521 9.074377 4.955484 2.473449 4.298456 0.000000 13.166333 4.730354 3.139928 2.102314 2.152963 4.984270 5.073705 6.519530 6.250445 7.144001 5.685665 4.483011 7.186113 6.852080 4.867664 8.668337 3.143778 9.301233 9.593997 10.681299 10.941490 1.078851 11.414175 4.252116 6.942091 6.923455 6.022508 7.561156 8.056256 6.265151 4.796685 5.195272 7.116952 6.891634 3.808856 7.378223 7.651265 6.674350 4.133884 4.552830 5.668046 4.172150 8.827314 9.372290 11.266286 11.698567 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5193550 0.1006059 0.0937041 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= 1.27D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.59D-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= 1221 1219 1221 1221 1221 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39867528391 -1400.45655450487 -0.057879220961 -1400.45651729274 0.000037212135 -1400.45683025514 -0.000312962398 -1400.45685886902 -0.000028613883 -1400.45686256884 -0.000003699817 -1400.45686288081 -0.000000311974 -1400.45686290695 -0.000000026139 -1400.45686291094 -0.000000003993 -1400.45686291110 -0.000000000155 -1400.45686291097 0.000000000127 -1400.45686291101 -0.000000000037 -1400.45686291 12 1.394818675710e+03 -7.442515886421e+03 2.565106352892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT49915.300S Mon Aug 30 19:22:03 2021 GINC-DEPAZ13 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4568629 RMSD=3.196e-09 Dipole=-0.1924892,0.3977173,1.2886183 Quadrupole=-24.8143699,10.7905206,14.0238492,3.9902173,1.2039387,4.3816378 PG=C01 [X(C18H24Cl1N3O1)] 0 6.7704595143 -0.4124957274 -0.0084931282 0 -1.6904057836 0.1512103244 -1.6997773051 0 -3.4358954627 1.5807764579 0.2806648806 0 -4.1326536447 1.5275702817 -0.8897925343 0 -5.5472469742 1.4836363723 0.8699408914 0 -1.4857104588 0.1354136412 -0.2791515836 0 -2.1249621957 -1.0803434116 0.4674725947 0 0.0264486904 -0.0594041208 -0.0197208178 0 -1.3161125009 -1.0788601122 1.7844088839 0 0.1181604276 -0.6183402805 1.4185293809 0 -2.0805183232 -2.3877509448 -0.3785500983 0 -1.9797960739 1.4818649044 0.2974048879 0 0.9137795362 1.1656965577 -0.2970535418 0 -1.9372083412 -3.6618901319 0.4640574797 0 -3.3449530215 -2.4976393264 -1.2455748251 0 2.3810984877 0.8125298087 -0.2328813096 0 -4.2934005665 1.5366881809 1.3105749429 0 2.9977978372 0.1480710741 -1.3002733439 0 3.1462095386 1.0922758994 0.9037770851 0 4.3374976483 -0.2292683271 -1.2431500743 0 4.4892175502 0.7229272371 0.9836858675 0 -5.3902575512 1.4749975795 -0.4803945277 0 5.0665322554 0.0634733653 -0.0947327117 0 -3.1785246977 -0.8865758826 0.6895163593 0 0.3287954036 -0.8429928125 -0.721415012 0 -1.3334359216 -2.0407355712 2.2936100605 0 -1.7705562879 -0.3604034504 2.4716346286 0 0.4724972071 0.1485339342 2.1123021644 0 0.8334554041 -1.4418711842 1.4639333934 0 -1.2158625473 -2.3419214693 -1.0482530036 0 -1.5777084817 2.3002002501 -0.298704611 0 -1.6667319222 1.6188392213 1.3304443055 0 0.7003886633 1.9529426059 0.4308185756 0 0.6763738202 1.5592585409 -1.2900814607 0 -2.6025759583 0.4369339646 -1.8663450316 0 -2.0060403189 -4.5440625787 -0.1801313472 0 -0.9774800288 -3.7092023444 0.9842341101 0 -2.7332817929 -3.734972747 1.2132395567 0 -3.5014723306 -1.6098069665 -1.8602627124 0 -4.2290473409 -2.623723868 -0.6099907783 0 -3.2868106858 -3.3634454767 -1.9128232289 0 -3.9705977567 1.5526632742 2.3393451325 0 2.4238660003 -0.0789252238 -2.1925982536 0 2.6909236358 1.606018698 1.7432509849 0 4.8047326613 -0.7391703247 -2.0762911404 0 5.0712378538 0.945582054 1.8692522025 0 -6.2132022995 1.4346087704 -1.1768492339