Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization ipconazole_RSR CONF13 water EM64L-G16RevC.01 4-Sep-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-2616870/Gau-1519.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616870/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF13/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_RSR CONF13 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 1.7358 1.4084 0.9684 1.3382 1.4453 1.3314 1.3096 1.3133 1.3441 1.5589 1.5677 1.5397 1.5323 1.539 1.0961 1.5345 1.5312 1.0955 1.5221 1.0915 1.0932 1.0911 1.0921 1.5241 1.5273 1.0931 1.0897 1.0914 1.5029 1.0909 1.0943 1.0919 1.0893 1.0919 1.0922 1.0915 1.0917 1.3933 1.3919 1.0785 1.3848 1.0836 1.3876 1.0831 1.3854 1.0813 1.3838 1.0816 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 108.6723 121.2607 109.421 129.3101 102.7157 102.2712 110.2493 114.1728 109.5178 106.5443 105.3424 110.6142 103.6971 116.3741 107.9127 115.1508 108.9598 104.4946 105.8337 116.2395 108.4578 110.7819 107.836 107.4117 105.4561 112.9808 109.7212 112.6308 109.905 106.1703 105.6785 111.675 109.9334 112.7076 110.3442 106.5445 115.97 109.6632 106.8198 109.5972 107.5987 106.7529 114.2419 106.9187 108.0501 110.4596 109.5208 107.3909 115.9099 110.0354 106.7615 109.819 107.9568 105.8153 110.0181 112.6849 111.992 107.031 106.8295 107.9943 112.0319 110.8657 111.622 107.1087 107.5387 107.4324 120.2132 121.7398 118.0269 110.5726 122.8701 126.5413 121.4695 119.895 118.6351 121.4311 119.8057 118.7627 119.0479 120.26 120.6907 119.02 120.2476 120.7322 114.9963 121.5834 123.401 119.3906 119.6004 121.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 161.5761 -78.5384 46.1102 179.0221 -0.029 61.1145 -176.3607 -61.0383 -120.0421 2.4827 117.8051 0.9931 179.6214 -177.9586 0.6697 -0.9523 -179.4063 -1.4529 179.9811 1.5228 179.9452 146.3837 18.8584 -98.134 21.9884 -105.5369 137.4706 -95.5506 136.9241 19.9316 -123.2165 0.2171 121.2968 -1.2727 122.1608 -116.7594 112.7208 -123.8456 -2.7659 -63.7628 175.6636 57.5815 177.6804 57.1069 -60.9752 62.929 -57.6446 -175.7267 -34.9257 -158.3547 83.3922 93.3579 -30.0711 -148.3242 -149.6631 86.9079 -31.3452 68.2356 -166.9982 -51.6706 -53.4183 71.3479 -173.3245 -172.8979 -48.1316 67.196 -20.2664 -143.155 98.805 -147.0769 90.0344 -28.0056 95.6438 -27.2448 -145.2848 73.5714 -51.7647 -166.1454 -165.6031 69.0607 -45.32 -48.0639 -173.4001 72.2192 34.7916 157.0205 -84.0072 158.4426 -79.3285 39.6437 -83.4031 38.8259 157.7981 -175.7289 -56.3786 65.621 59.471 178.8213 -59.1791 -56.2457 63.1045 -174.8958 -65.7714 174.6322 54.899 62.6054 -56.991 -176.7242 178.8585 59.262 -60.4711 65.3915 -116.2716 -169.1619 9.1751 -54.2434 124.0936 178.699 -1.0664 0.3012 -179.4642 -178.7447 0.9948 -0.3727 179.3668 0.0664 179.6366 179.8347 -0.5951 0.0749 -179.7952 -179.6673 0.4627 178.7079 -0.3783 -0.8604 -179.9466 -178.7754 0.3089 1.0941 -179.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2223.7575292733 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= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.89D-07 NBFU= 655 Berny optimization. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00398 0.00417 0.00453 0.00528 0.00661 0.00781 0.00845 0.01092 0.01549 0.01690 0.02159 0.02200 0.02219 0.02238 0.02257 0.02275 0.02285 0.02288 0.02343 0.02396 0.02532 0.02556 0.02701 0.03211 0.03525 0.03863 0.03907 0.04202 0.04273 0.04562 0.04789 0.04946 0.05024 0.05112 0.05269 0.05299 0.05395 0.05427 0.05474 0.05550 0.05581 0.05704 0.05783 0.05846 0.06370 0.07023 0.07232 0.07337 0.08003 0.08318 0.09810 0.09960 0.10262 0.11947 0.13166 0.13610 0.15011 0.15233 0.15862 0.15985 0.15992 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16017 0.16025 0.16041 0.16262 0.17785 0.17987 0.19176 0.20358 0.21980 0.22210 0.22818 0.23456 0.24368 0.24639 0.24936 0.24997 0.25660 0.26091 0.26679 0.27566 0.28529 0.28836 0.28969 0.29365 0.29876 0.30075 0.30341 0.31195 0.33612 0.34136 0.34177 0.34316 0.34458 0.34494 0.34571 0.34597 0.34607 0.34612 0.34641 0.34663 0.34687 0.34743 0.34762 0.34860 0.35115 0.35562 0.35612 0.35793 0.35835 0.35900 0.36193 0.36290 0.39136 0.41230 0.43246 0.43444 0.46656 0.47187 0.47965 0.48230 0.49682 0.52932 0.53711 0.56691 0.60923 0.63199 0.83572 -2.33638358e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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0.00022 0.00005 0.00006 0.00006 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00010 0.00011 0.00009 0.00009 0.00010 0.00008 0.00016 0.00011 0.00015 0.00010 0.00015 0.00011 -0.00004 -0.00005 0.00000 -0.00000 0.00002 0.00006 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00007 -0.00001 0.00006 -0.00001 -0.00009 -0.00001 -0.00008 -0.00001 3.34668 2.71089 1.83282 2.57708 2.75720 2.53518 2.50064 2.51147 2.56999 2.96062 2.98182 2.92029 2.91585 2.92843 2.06909 2.92104 2.91361 2.06665 2.89693 2.06352 2.06856 2.06530 2.06448 2.89781 2.90359 2.06763 2.05939 2.06157 2.85554 2.06158 2.07026 2.06857 2.06128 2.06734 2.06887 2.06817 2.06832 2.64520 2.64323 2.03799 2.63056 2.04981 2.63532 2.04895 2.62769 2.04578 2.62491 2.04611 2.03786 1.88927 2.12057 1.90784 2.25478 1.79480 1.79404 1.92309 1.98903 1.89795 1.86557 1.84696 1.93591 1.80561 2.02813 1.87653 2.01790 1.90543 1.82555 1.84253 2.02974 1.88198 1.93460 1.89542 1.87578 1.84226 1.96286 1.90768 1.96582 1.91694 1.86825 1.85113 1.94708 1.90957 1.96601 1.92202 1.86827 2.01970 1.91855 1.85418 1.91712 1.87725 1.86991 1.99721 1.86141 1.88001 1.92056 1.90202 1.90018 2.03087 1.90966 1.85818 1.91278 1.88338 1.86083 1.91756 1.95675 1.94321 1.88102 1.87420 1.88814 1.94525 1.92879 1.94508 1.87612 1.88255 1.88331 2.10137 2.11949 2.06209 1.92808 2.14158 2.21341 2.11915 2.08784 2.07619 2.11959 2.08708 2.07649 2.07308 2.10661 2.10342 2.07160 2.10634 2.10523 1.99977 2.12585 2.15752 2.08023 2.08212 2.12079 2.82903 -1.35730 0.81205 -3.14077 -0.00295 1.12388 -3.03141 -0.99388 -2.01312 0.11478 2.15231 0.01578 -3.14139 -3.12997 -0.00395 -0.01083 3.14053 -0.02082 3.13715 0.01997 -3.13160 2.57480 0.34389 -1.69352 0.40497 -1.82594 2.41984 -1.65954 2.39274 0.35533 -2.18444 -0.03165 2.07522 -0.05556 2.09724 -2.07908 1.94992 -2.18047 -0.07360 -1.13572 3.05224 0.96988 3.08181 0.98659 -1.09577 1.06475 -1.03048 -3.11283 -0.60952 -2.75949 1.45128 1.62775 -0.52223 -2.59464 -2.60369 1.52952 -0.54289 1.19630 -2.90303 -0.88550 -0.92551 1.25835 -3.00731 -3.02134 -0.83748 1.18004 -0.32169 -2.46832 1.75095 -2.53369 1.60286 -0.46105 1.69264 -0.45400 -2.51791 1.29798 -0.88114 -2.88579 -2.88098 1.22308 -0.78156 -0.81219 -2.99132 1.28723 0.58852 2.72316 -1.47589 2.73661 -1.41194 0.67220 -1.46606 0.66858 2.75272 -3.06983 -0.97867 1.13937 1.02876 3.11992 -1.04522 -1.00072 1.09044 -3.07470 -1.14026 3.05790 0.96392 1.10127 -0.98376 -3.07774 3.13537 1.05034 -1.04364 1.16386 -2.00109 -2.94179 0.17644 -0.92200 2.19623 3.12343 -0.02251 0.00444 -3.14150 -3.12896 0.02033 -0.01022 3.13907 0.00604 3.13427 -3.13122 -0.00300 0.00531 -3.13138 3.13925 0.00256 3.12018 -0.01125 -0.00806 -3.13950 -3.12574 0.00568 0.01095 -3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001445 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.168192e-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 1.771 1.4345 0.9699 1.3637 1.4591 1.3416 1.3233 1.329 1.36 1.5667 1.5779 1.5454 1.543 1.5497 1.0949 1.5458 1.5418 1.0936 1.533 1.092 1.0946 1.0929 1.0925 1.5335 1.5365 1.0941 1.0898 1.0909 1.5111 1.0909 1.0955 1.0946 1.0908 1.094 1.0948 1.0944 1.0945 1.3998 1.3987 1.0785 1.392 1.0847 1.3946 1.0843 1.3905 1.0826 1.3891 1.0828 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.2458 121.4989 109.31 129.1907 102.8359 102.7914 110.1844 113.962 108.7466 106.8901 105.8251 110.9163 103.4561 116.2018 107.5192 115.6119 109.1752 104.5975 105.5688 116.295 107.8307 110.845 108.6001 107.4725 105.5532 112.4615 109.3075 112.6306 109.8342 107.0407 106.0619 111.5585 109.4134 112.6407 110.1252 107.0437 115.7165 109.9255 106.2403 109.8432 107.5596 107.1367 114.4319 106.6508 107.7163 110.039 108.9794 108.8723 116.3623 109.4142 106.4661 109.5947 107.9069 106.6184 109.8685 112.1142 111.339 107.7731 107.3832 108.1814 111.4566 110.5114 111.4443 107.4934 107.8618 107.9055 120.4003 121.4371 118.1496 110.4709 122.7033 126.8189 121.4179 119.626 118.9557 121.4431 119.5816 118.9738 118.7791 120.6989 120.5175 118.6941 120.6841 120.6212 114.5773 121.8029 123.6173 119.1882 119.2973 121.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 162.0921 -77.7673 46.5237 -179.9677 -0.1766 64.3796 -173.7026 -56.9611 -115.366 6.5518 123.2933 0.9077 -179.9851 -179.3221 -0.2149 -0.6116 179.9448 -1.191 179.7474 1.1369 -179.4309 147.5178 19.7023 -97.0346 23.1965 -104.619 138.6442 -95.0886 137.0959 20.359 -125.1518 -1.8052 118.9078 -3.1766 120.1699 -119.117 111.7304 -124.9231 -4.21 -65.0703 174.8834 55.5729 176.5752 56.5289 -62.7815 61.0051 -59.0412 -178.3517 -34.9182 -158.0981 83.1612 93.2641 -29.9158 -148.6565 -149.1802 87.6399 -31.1008 68.5507 -166.3258 -50.7292 -53.0173 72.1063 -172.2971 -173.0997 -47.9761 67.6205 -18.4351 -141.4237 100.3222 -145.1735 91.8379 -26.4162 96.9787 -26.0099 -144.264 74.3825 -50.4734 -165.3317 -165.0546 70.0895 -44.7688 -46.5217 -171.3776 73.7641 33.7188 156.0215 -84.5677 156.7911 -80.9062 38.5046 -84.007 38.2957 157.7065 -175.891 -56.0771 65.2779 58.9432 178.757 -59.888 -57.3368 62.4771 -176.1679 -65.3331 175.2025 55.2277 63.0925 -56.3719 -176.3467 179.6384 60.1741 -59.8007 66.675 -114.6607 -168.561 10.1032 -52.8357 125.8286 178.9619 -1.2871 0.2545 -179.9946 -179.2777 1.161 -0.5843 179.8543 0.3456 179.5794 -179.407 -0.1732 0.3025 -179.4165 179.8664 0.1474 178.7695 -0.6442 -0.4657 -179.8795 -179.0869 0.3262 0.6322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0652832930 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 6.640684 0.000000 5.858343 2.954884 0.000000 4.952823 2.873214 1.338174 0.000000 4.706177 4.829543 2.173996 2.238161 0.000000 7.135209 1.408393 2.507403 3.067823 4.543699 0.000000 8.682689 2.435865 3.799463 4.481701 5.915243 1.558880 0.000000 6.836564 2.499942 3.056081 3.700175 4.616880 1.567746 2.505949 0.000000 9.206620 3.611456 4.424948 5.343304 6.329448 2.430898 1.532298 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1.090939 4.627550 4.958553 4.631138 4.886599 3.210999 5.369550 5.255984 6.114613 6.010446 3.860973 6.386571 2.259847 3.575025 4.661266 3.652644 5.043304 5.092337 3.537306 1.773949 0.000000 6.526367 2.647962 4.500307 4.585639 5.822837 2.825783 3.614165 2.164614 3.885150 2.856152 3.768317 4.192537 1.090942 3.105418 5.225520 2.139926 5.279711 3.410299 2.619025 4.567792 4.008509 5.380768 4.783728 4.624430 3.042136 4.493847 4.697353 3.600654 2.515214 3.969477 4.754755 4.878673 0.000000 6.486028 3.905687 4.700288 5.052523 5.602935 3.534111 4.369403 2.129548 4.063249 2.609039 4.941486 4.600034 1.095544 4.350758 6.273207 2.121710 5.055373 2.749246 3.257441 4.074792 4.440669 5.538526 4.745075 5.349386 2.516861 4.712798 4.640128 2.799898 2.467643 5.363847 4.856080 5.535755 1.753283 0.000000 5.804120 0.969888 2.528196 2.130613 4.154315 1.967189 3.283484 2.832771 4.373779 4.148777 3.749562 2.475808 2.957751 4.178740 5.178059 2.827094 3.732774 3.759108 2.719721 4.436296 3.585863 3.304884 4.341652 3.701807 3.266257 5.268287 4.814213 4.998600 4.471318 3.312102 3.512094 2.714196 2.959142 4.048733 0.000000 9.905448 3.945198 6.692805 6.877605 8.655916 4.247860 3.538644 4.682659 4.164512 4.363315 2.165802 5.646600 4.741311 1.094645 2.739354 5.858145 7.828749 7.150860 5.916251 8.265466 7.214014 8.075268 8.272279 4.270370 5.761522 3.975897 5.211692 5.352962 3.731758 2.446767 6.120695 5.731794 3.854646 5.232170 4.839134 0.000000 8.325373 2.752923 5.375648 5.557191 7.173530 3.009634 2.870856 3.125569 3.414622 3.112707 2.191037 4.539052 2.982521 1.090784 3.479915 4.120429 6.415767 5.400668 4.319740 6.543360 5.676455 6.647922 6.638155 3.859299 4.217389 3.627320 4.458557 4.121050 2.518371 2.511380 5.067738 4.888763 2.100179 3.530132 3.558575 1.765504 0.000000 9.871874 4.052726 6.284124 6.769456 8.189742 3.774631 2.928869 3.769302 2.889968 2.970661 2.183847 5.186361 4.057808 1.093992 2.768970 5.447593 7.227468 6.563866 5.917023 7.838082 7.301261 7.874652 8.137393 3.833725 4.789125 2.553128 3.968101 3.826248 2.250718 3.059861 5.392952 5.530857 3.431025 4.295222 4.954153 1.763694 1.769552 0.000000 11.397250 4.888243 6.632519 7.324960 8.759463 4.352335 2.828154 4.960216 2.942931 4.108797 2.188640 5.225448 5.869424 2.797836 1.094802 7.157159 7.612118 8.132443 7.653443 9.373740 8.957198 8.536697 9.721776 2.977398 5.757755 2.258543 3.589012 4.865155 4.014966 3.060542 5.190497 5.197751 5.475434 6.278031 5.832550 3.136030 3.807683 2.607491 0.000000 11.413927 4.806782 7.059028 7.457183 9.228785 4.785186 3.484655 5.674262 4.210243 5.183694 2.176490 5.728495 6.324982 2.729427 1.094430 7.446652 8.221651 8.593659 7.623039 9.718560 8.862696 8.751364 9.817718 3.589732 6.588763 3.792291 4.958671 6.117176 4.950325 2.471059 5.994023 5.476855 5.700611 6.905533 5.745548 2.499636 3.741232 3.069592 1.765420 0.000000 11.137361 4.492024 6.092118 6.671018 8.281230 4.154135 2.746382 5.255636 3.554223 4.861651 2.188267 4.675566 6.267142 3.476933 1.094514 7.304796 7.187512 8.265959 7.628210 9.363011 8.797998 7.941580 9.581607 2.340574 5.962736 3.340884 3.969217 5.722116 5.011772 2.482503 4.780537 4.291049 5.911289 6.921054 5.355427 3.734444 4.340993 3.794246 1.769640 1.769831 0.000000 6.713018 4.847187 2.127504 3.233799 2.155757 3.944284 4.967996 3.843202 4.961178 4.768722 6.426827 2.854985 4.806146 7.140657 7.418771 4.656156 1.078457 4.127341 5.584096 4.670346 6.005619 3.158541 5.583941 4.945906 2.899272 6.004075 4.418222 4.734679 5.767709 6.566854 2.507099 3.605551 5.702061 5.243905 4.517731 8.152112 6.772261 7.346089 7.587146 8.408780 7.280340 0.000000 4.872522 4.710633 3.806307 4.107766 3.630442 4.266571 5.570555 3.113882 5.385308 4.189933 6.588787 4.483407 2.724728 6.481452 7.951628 2.153406 3.498498 1.084714 3.387405 2.139253 3.871650 3.951796 3.374940 6.231517 2.489653 6.317617 5.484091 4.078015 4.648434 6.806926 4.664299 5.496352 3.765077 2.661922 4.342220 7.424413 5.682113 6.590790 8.061292 8.738714 8.312795 3.714117 0.000000 4.874965 2.939265 4.642245 4.017542 5.520134 3.909699 5.076497 3.831155 5.823401 5.012544 5.106928 4.854546 2.744171 4.699398 6.624275 2.151621 5.471188 3.386852 1.084258 3.869911 2.141338 4.631719 3.374474 5.842900 4.383270 6.554011 6.510850 5.748156 4.858709 4.779986 5.741051 5.298343 2.376652 3.540147 2.613909 5.128375 3.676123 5.386495 7.175299 6.946548 7.142086 6.251694 4.289000 0.000000 2.870282 6.055180 4.751404 4.472236 3.496165 6.010801 7.507232 5.256997 7.617428 6.545566 8.452527 5.919361 4.681902 8.412447 9.893655 3.416105 4.218416 2.156029 3.868252 1.082582 3.404409 3.666984 2.152758 8.037126 4.653197 8.611367 7.672668 6.528319 6.974426 8.416590 6.286995 6.734046 5.524153 4.811859 5.350482 9.245200 7.510731 8.713553 10.171483 10.619309 10.164050 4.727433 2.469936 4.952469 0.000000 2.873300 4.801882 5.439282 4.381715 5.429329 5.759738 7.145295 5.711832 7.932860 7.102170 7.352494 6.200629 4.695843 7.128864 8.858239 3.417376 5.954450 3.869730 2.158299 3.405506 1.082760 4.384593 2.152672 7.735373 5.889051 8.786277 8.436718 7.686441 7.118865 6.875590 7.119403 6.566774 4.690806 5.353174 4.067660 7.524401 6.133932 7.842379 9.482307 9.196734 9.226194 6.900617 4.954384 2.472384 4.297010 0.000000 3.541636 4.789183 3.140259 2.101922 2.153237 5.123036 6.611194 5.406957 7.358479 6.925061 7.475945 4.489412 5.378997 7.967449 8.803043 4.233234 3.143581 3.896339 4.053707 3.351293 3.528273 1.078389 3.130051 6.739428 4.997370 8.421748 7.350812 7.332270 7.514536 7.051411 5.192376 4.749625 5.925040 6.156824 3.853651 8.675894 7.255794 8.616291 9.393017 9.473111 8.756625 4.172173 4.515157 4.757549 3.655002 3.942114 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4923116 0.1476619 0.1336959 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= 674 674 674 674 674 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 2162.1526903126 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 -0.0592491238 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 2203.1335963652 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 -0.0652709345 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 2172.9207499566 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 -0.0611948441 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 2189.9488933147 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 -0.0627874475 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 2202.8583916971 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 -0.0642196197 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 2208.6304216729 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 -0.0647467608 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 2205.4533832892 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 -0.0644734984 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 2204.5950518735 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 -0.0643766273 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 2204.6331031500 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 -0.0643655566 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 2204.7156765645 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 -0.0644038142 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 2204.7739658582 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 -0.0644035027 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 2204.8185102252 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 -0.0644112497 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 2204.6385509660 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 -0.0643911549 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 2204.7906029810 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 -0.0644063964 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 2204.7634236013 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 -0.0644054614 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.30D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74663233371 -1400.01027517384 -0.263642840132 -1400.36270970587 -0.352434532026 -1400.38039662687 -0.017686921005 -1400.39144062404 -0.011043997167 -1400.39190592251 -0.000465298474 -1400.39196267380 -0.000056751288 -1400.39196572523 -0.000003051430 -1400.39196606473 -0.000000339496 -1400.39196610127 -0.000000036540 -1400.39196610439 -0.000000003121 -1400.39196610476 -0.000000000372 -1400.39196610472 0.000000000039 -1400.39196610464 0.000000000081 -1400.39196610470 -0.000000000057 -1400.39196610 15 1.395759478807e+03 -7.726977653624e+03 2.707127620363e+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. -2.36882090e+00 5.95753693e-01 1.37234039e+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 0.014435604 -0.003374179 0.002691417 0.003570075 0.001147879 0.014576020 -0.010814165 0.000249685 -0.005778142 -0.000645466 0.001471866 0.018710455 0.013339663 -0.001801551 -0.007559876 -0.005538640 -0.002991972 -0.010894280 -0.002952673 -0.003956247 -0.000392831 0.002909602 0.001783682 -0.004174760 -0.005460716 0.000178487 -0.004665729 -0.001533469 0.004607108 -0.002470877 -0.000559232 -0.000861979 0.002467661 -0.006677304 -0.003953058 -0.002111911 -0.000532930 0.003910844 0.001640024 0.001175060 0.005179622 0.002158879 -0.004662197 -0.001809951 0.000608675 -0.001438375 0.001690970 -0.000459348 -0.008051965 -0.001165875 -0.015362349 -0.000938018 0.000749312 -0.004966600 -0.002701863 0.001593933 0.003879303 0.002579393 0.000264709 -0.004444943 0.000958433 0.000155940 0.005385914 0.016236245 -0.002953966 0.009314775 -0.006800785 0.001562325 -0.001266271 0.000839128 0.000415165 0.000376699 0.000059283 -0.000939566 0.001413270 -0.000467196 0.000208487 0.000900042 0.000974759 -0.001190318 -0.000689181 0.000375906 0.000254146 -0.001479914 0.000196365 -0.000003615 0.000738075 0.001359411 -0.000437345 0.000307847 0.000094703 0.001494713 -0.000434626 0.000640772 0.000601995 0.001901899 -0.000451197 -0.001047313 0.000734315 0.000152251 0.000497765 -0.001290499 0.001884900 -0.000720844 0.000380388 -0.001275927 -0.000144236 0.001864940 0.001512573 -0.000318095 -0.000647632 -0.000597563 -0.000029544 -0.001605675 -0.000212167 0.001137350 -0.001503132 -0.000543594 0.000861319 0.002011339 0.000136599 -0.002071578 -0.000380193 -0.000733364 0.000360135 0.000158666 -0.000887270 -0.000168203 -0.000592764 -0.001062877 -0.000122116 0.000444563 0.001131191 -0.000340480 -0.000358335 0.000864015 -0.000318144 0.000754746 0.000113021 0.000342738 0.000109956 0.018710455 0.004226480 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39561075558 -1400.39562186446 -0.000011108881 -1400.39562190833 -0.000000043869 -1400.39562198041 -0.000000072074 -1400.39562198327 -0.000000002858 -1400.39562198379 -0.000000000522 -1400.39562198420 -0.000000000415 -1400.39562198404 0.000000000165 -1400.39562198 8 1.395101613244e+03 -7.688453515376e+03 2.688250485842e+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) PT206731.100S Sat Sep 4 20:15:31 2021 -2.51607315e+00 6.10632818e-01 1.40177458e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.395622 7.728E-9 4.608E-6 -9.5790349,1.4786801,8.1003548,4.0356666,6.8834124,0.8281193 C01 [X(C18H24Cl1N3O1)] -2.5149184 0.1521662 -1.5233186 -0.000000183 0.000004683 0.000000668 0.000002628 -0.000001743 -0.000000157 0.000013384 0.000003714 0.000006347 0.000003351 -0.000015309 0.000003634 -0.000013811 -0.000004037 0.000010588 0.000007433 0.000001251 -0.000002151 -0.000013328 0.000000161 0.000002544 -0.000001971 0.000004226 -0.000003567 0.000003595 0.000010891 0.000002810 -0.000002754 -0.000013494 -0.000010454 0.000003618 0.000001595 -0.000003503 0.000000589 0.000004101 0.000001267 -0.000002075 0.000005537 -0.000004670 -0.000002454 0.000008465 0.000003486 -0.000003096 -0.000001134 0.000001719 -0.000008953 -0.000005673 0.000001740 0.000007153 -0.000005061 0.000008264 0.000005061 -0.000000959 -0.000001698 0.000005437 0.000004682 -0.000004276 -0.000000385 0.000001128 -0.000001665 -0.000002682 0.000003720 -0.000001515 -0.000009685 0.000007988 -0.000004548 -0.000000240 -0.000001942 0.000000908 0.000001515 -0.000004300 0.000000901 -0.000000127 -0.000003583 -0.000003746 0.000000217 -0.000004849 -0.000004393 0.000004941 -0.000008565 0.000003094 0.000000927 -0.000002822 0.000000778 0.000002581 -0.000002797 -0.000002347 0.000001336 0.000002958 -0.000002603 0.000001051 -0.000007019 0.000004909 0.000000873 0.000002158 0.000005391 -0.000000444 0.000005561 -0.000002658 -0.000002512 -0.000005538 -0.000000544 0.000000254 0.000003411 0.000003462 -0.000000192 0.000002721 -0.000005006 0.000000688 0.000001841 -0.000003786 -0.000000775 -0.000001589 -0.000001385 0.000002112 0.000000081 -0.000000355 -0.000000838 0.000002577 -0.000001519 -0.000000296 0.000002880 0.000002557 0.000000158 -0.000003376 0.000002075 -0.000001582 -0.000002298 -0.000000909 -0.000000687 0.000003469 -0.000002742 0.000000586 -0.000002192 -0.000000040 -0.000000573 0.000004215 -0.000002019 0.000000155 0.000004268 0.000005115 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-BELVIS5 PAULAPLA Optimization ipconazole_RSR CONF13 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_RSR CONF13 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_RSR/water/CONF13/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 1.771 1.4345 0.9699 1.3637 1.4591 1.3416 1.3233 1.329 1.36 1.5667 1.5779 1.5454 1.543 1.5497 1.0949 1.5458 1.5418 1.0936 1.533 1.092 1.0946 1.0929 1.0925 1.5335 1.5365 1.0941 1.0898 1.0909 1.5111 1.0909 1.0955 1.0946 1.0908 1.094 1.0948 1.0944 1.0945 1.3998 1.3987 1.0785 1.392 1.0847 1.3946 1.0843 1.3905 1.0826 1.3891 1.0828 1.0784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.2458 121.4989 109.31 129.1907 102.8359 102.7914 110.1844 113.962 108.7466 106.8901 105.8251 110.9163 103.4561 116.2018 107.5192 115.6119 109.1752 104.5975 105.5688 116.295 107.8307 110.845 108.6001 107.4725 105.5532 112.4615 109.3075 112.6306 109.8342 107.0407 106.0619 111.5585 109.4134 112.6407 110.1252 107.0437 115.7165 109.9255 106.2403 109.8432 107.5596 107.1367 114.4319 106.6508 107.7163 110.039 108.9794 108.8723 116.3623 109.4142 106.4661 109.5947 107.9069 106.6184 109.8685 112.1142 111.339 107.7731 107.3832 108.1814 111.4566 110.5114 111.4443 107.4934 107.8618 107.9055 120.4003 121.4371 118.1496 110.4709 122.7033 126.8189 121.4179 119.626 118.9557 121.4431 119.5816 118.9738 118.7791 120.6989 120.5175 118.6941 120.6841 120.6212 114.5773 121.8029 123.6173 119.1882 119.2973 121.5119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 162.0921 -77.7673 46.5237 -179.9677 -0.1766 64.3796 -173.7026 -56.9611 -115.366 6.5518 123.2933 0.9077 -179.9851 -179.3221 -0.2149 -0.6116 179.9448 -1.191 179.7474 1.1369 -179.4309 147.5178 19.7023 -97.0346 23.1965 -104.619 138.6442 -95.0886 137.0959 20.359 -125.1518 -1.8052 118.9078 -3.1766 120.1699 -119.117 111.7304 -124.9231 -4.21 -65.0703 174.8834 55.5729 176.5752 56.5289 -62.7815 61.0051 -59.0412 -178.3517 -34.9182 -158.0981 83.1612 93.2641 -29.9158 -148.6565 -149.1802 87.6399 -31.1008 68.5507 -166.3258 -50.7292 -53.0173 72.1063 -172.2971 -173.0997 -47.9761 67.6205 -18.4351 -141.4237 100.3222 -145.1735 91.8379 -26.4162 96.9787 -26.0099 -144.264 74.3825 -50.4734 -165.3317 -165.0546 70.0895 -44.7688 -46.5217 -171.3776 73.7641 33.7188 156.0215 -84.5677 156.7911 -80.9062 38.5046 -84.007 38.2957 157.7065 -175.891 -56.0771 65.2779 58.9432 178.757 -59.888 -57.3368 62.4771 -176.1679 -65.3331 175.2025 55.2277 63.0925 -56.3719 -176.3467 179.6384 60.1741 -59.8007 66.675 -114.6607 -168.561 10.1032 -52.8357 125.8286 178.9619 -1.2871 0.2545 -179.9946 -179.2777 1.161 -0.5843 179.8543 0.3456 179.5794 -179.407 -0.1732 0.3025 -179.4165 179.8664 0.1474 178.7695 -0.6442 -0.4657 -179.8795 -179.0869 0.3262 0.6322 -179.9547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00248 0.00271 0.00374 0.00400 0.00468 0.00573 0.00686 0.00744 0.00831 0.01016 0.01653 0.01705 0.01752 0.01913 0.01929 0.02097 0.02201 0.02248 0.02445 0.02640 0.02780 0.02906 0.02966 0.03641 0.03827 0.03852 0.03914 0.03960 0.04121 0.04172 0.04265 0.04363 0.04393 0.04521 0.04551 0.04566 0.04689 0.04741 0.04801 0.04916 0.05255 0.05384 0.05495 0.05811 0.05915 0.06341 0.06545 0.06867 0.07347 0.07898 0.08177 0.08290 0.08740 0.09463 0.11119 0.11152 0.11408 0.11608 0.11771 0.11807 0.11982 0.12089 0.12486 0.12651 0.13689 0.13863 0.14119 0.14336 0.14471 0.14952 0.14980 0.17231 0.17913 0.18210 0.18443 0.18517 0.19080 0.19299 0.19570 0.20192 0.21003 0.21572 0.22609 0.22979 0.23149 0.24348 0.24769 0.25020 0.25672 0.25974 0.26294 0.27560 0.27924 0.28226 0.29353 0.29690 0.31210 0.31635 0.32492 0.32609 0.32638 0.32764 0.32834 0.32849 0.32963 0.33068 0.33212 0.33456 0.33532 0.33670 0.33902 0.33976 0.34073 0.34104 0.34642 0.34910 0.35461 0.35692 0.35776 0.36009 0.36160 0.37239 0.37447 0.37656 0.40706 0.40989 0.41891 0.43333 0.46115 0.46242 0.49015 0.49846 0.50299 0.55881 0.87208 Angle between quadratic step and forces= 70.65 degrees. 1 2 0.00020126 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34669 2.71089 1.83282 2.57708 2.75723 2.53519 2.50065 2.51149 2.57000 2.96059 2.98181 2.92031 2.91585 2.92843 2.06908 2.92105 2.91361 2.06663 2.89696 2.06352 2.06856 2.06531 2.06448 2.89780 2.90359 2.06764 2.05939 2.06158 2.85556 2.06158 2.07028 2.06858 2.06128 2.06734 2.06888 2.06817 2.06833 2.64520 2.64324 2.03799 2.63056 2.04981 2.63534 2.04895 2.62770 2.04578 2.62493 2.04612 2.03786 1.88925 2.12056 1.90782 2.25480 1.79483 1.79405 1.92308 1.98901 1.89799 1.86558 1.84700 1.93585 1.80565 2.02810 1.87656 2.01781 1.90547 1.82557 1.84252 2.02973 1.88200 1.93461 1.89543 1.87575 1.84225 1.96282 1.90778 1.96577 1.91697 1.86821 1.85113 1.94706 1.90962 1.96595 1.92205 1.86827 2.01963 1.91856 1.85424 1.91713 1.87727 1.86989 1.99721 1.86141 1.88000 1.92054 1.90205 1.90018 2.03090 1.90964 1.85818 1.91279 1.88333 1.86084 1.91757 1.95676 1.94323 1.88100 1.87419 1.88812 1.94529 1.92879 1.94507 1.87611 1.88254 1.88331 2.10138 2.11948 2.06210 1.92808 2.14158 2.21341 2.11914 2.08787 2.07617 2.11958 2.08709 2.07649 2.07309 2.10659 2.10343 2.07160 2.10633 2.10524 1.99975 2.12586 2.15753 2.08023 2.08213 2.12078 2.82904 -1.35729 0.81199 -3.14103 -0.00308 1.12364 -3.03168 -0.99416 -2.01352 0.11435 2.15187 0.01584 -3.14133 -3.12976 -0.00375 -0.01067 3.14063 -0.02079 3.13718 0.01984 -3.13166 2.57467 0.34387 -1.69357 0.40486 -1.82595 2.41980 -1.65961 2.39277 0.35533 -2.18431 -0.03151 2.07533 -0.05544 2.09736 -2.07898 1.95006 -2.18032 -0.07348 -1.13569 3.05229 0.96993 3.08182 0.98662 -1.09574 1.06474 -1.03046 -3.11282 -0.60944 -2.75933 1.45144 1.62777 -0.52213 -2.59455 -2.60369 1.52960 -0.54281 1.19643 -2.90293 -0.88539 -0.92533 1.25849 -3.00715 -3.02116 -0.83734 1.18020 -0.32175 -2.46831 1.75095 -2.53376 1.60287 -0.46105 1.69260 -0.45396 -2.51788 1.29822 -0.88093 -2.88558 -2.88075 1.22329 -0.78136 -0.81196 -2.99110 1.28743 0.58850 2.72309 -1.47599 2.73652 -1.41208 0.67203 -1.46620 0.66839 2.75250 -3.06988 -0.97873 1.13931 1.02875 3.11990 -1.04524 -1.00072 1.09043 -3.07471 -1.14028 3.05786 0.96391 1.10117 -0.98387 -3.07783 3.13528 1.05024 -1.04372 1.16370 -2.00121 -2.94194 0.17633 -0.92216 2.19612 3.12347 -0.02246 0.00444 -3.14150 -3.12899 0.02026 -0.01020 3.13905 0.00603 3.13425 -3.13124 -0.00302 0.00528 -3.13141 3.13926 0.00257 3.12012 -0.01124 -0.00813 -3.13949 -3.12566 0.00569 0.01103 -3.14080 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00009 -0.00015 -0.00013 -0.00006 -0.00012 -0.00010 -0.00007 -0.00013 -0.00011 -0.00010 -0.00021 -0.00018 -0.00010 -0.00020 -0.00018 -0.00005 -0.00015 -0.00013 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00010 -0.00008 -0.00009 -0.00003 -0.00008 -0.00006 -0.00001 -0.00006 -0.00004 -0.00002 -0.00007 -0.00005 -0.00011 -0.00013 -0.00011 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 0.00010 0.00013 0.00015 0.00020 0.00023 0.00025 0.00022 0.00025 0.00027 0.00009 0.00010 0.00010 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00004 0.00005 0.00003 0.00009 0.00010 0.00008 0.00009 0.00010 0.00008 0.00020 0.00017 0.00022 0.00019 0.00022 0.00019 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00004 0.00003 0.00002 0.00001 0.00005 -0.00002 0.00006 -0.00001 -0.00008 -0.00001 -0.00007 -0.00000 3.34668 2.71089 1.83281 2.57707 2.75722 2.53518 2.50064 2.51146 2.56999 2.96063 2.98182 2.92031 2.91585 2.92841 2.06909 2.92104 2.91362 2.06664 2.89691 2.06352 2.06857 2.06530 2.06449 2.89782 2.90360 2.06763 2.05939 2.06157 2.85556 2.06159 2.07026 2.06857 2.06128 2.06734 2.06887 2.06817 2.06833 2.64521 2.64324 2.03799 2.63056 2.04981 2.63533 2.04895 2.62770 2.04578 2.62492 2.04612 2.03786 1.88929 2.12058 1.90783 2.25477 1.79480 1.79405 1.92307 1.98902 1.89795 1.86558 1.84698 1.93591 1.80560 2.02810 1.87654 2.01789 1.90545 1.82558 1.84252 2.02972 1.88201 1.93461 1.89543 1.87576 1.84226 1.96288 1.90768 1.96583 1.91694 1.86822 1.85111 1.94707 1.90959 1.96599 1.92205 1.86826 2.01969 1.91856 1.85420 1.91711 1.87726 1.86990 1.99723 1.86141 1.87999 1.92060 1.90200 1.90016 2.03087 1.90967 1.85817 1.91280 1.88335 1.86082 1.91756 1.95676 1.94322 1.88101 1.87419 1.88813 1.94525 1.92880 1.94508 1.87612 1.88255 1.88331 2.10138 2.11950 2.06208 1.92807 2.14158 2.21341 2.11915 2.08784 2.07618 2.11959 2.08709 2.07648 2.07308 2.10660 2.10342 2.07161 2.10634 2.10523 1.99976 2.12585 2.15753 2.08023 2.08213 2.12078 2.82913 -1.35721 0.81213 -3.14085 -0.00302 1.12401 -3.03122 -0.99373 -2.01301 0.11494 2.15244 0.01581 -3.14133 -3.12992 -0.00388 -0.01075 3.14056 -0.02080 3.13714 0.01990 -3.13161 2.57474 0.34388 -1.69355 0.40493 -1.82594 2.41982 -1.65959 2.39273 0.35530 -2.18433 -0.03154 2.07531 -0.05547 2.09732 -2.07901 1.95004 -2.18036 -0.07350 -1.13579 3.05214 0.96980 3.08176 0.98650 -1.09584 1.06467 -1.03059 -3.11293 -0.60954 -2.75954 1.45125 1.62767 -0.52233 -2.59472 -2.60373 1.52945 -0.54294 1.19636 -2.90299 -0.88546 -0.92540 1.25844 -3.00721 -3.02126 -0.83742 1.18011 -0.32179 -2.46839 1.75089 -2.53377 1.60281 -0.46109 1.69258 -0.45403 -2.51793 1.29811 -0.88105 -2.88569 -2.88088 1.22315 -0.78149 -0.81209 -2.99125 1.28730 0.58860 2.72321 -1.47584 2.73672 -1.41185 0.67228 -1.46598 0.66864 2.75277 -3.06978 -0.97863 1.13942 1.02882 3.11998 -1.04516 -1.00065 1.09050 -3.07464 -1.14024 3.05791 0.96393 1.10126 -0.98377 -3.07775 3.13537 1.05033 -1.04364 1.16390 -2.00104 -2.94172 0.17653 -0.92194 2.19631 3.12346 -0.02247 0.00445 -3.14148 -3.12899 0.02028 -0.01024 3.13903 0.00605 3.13426 -3.13124 -0.00302 0.00532 -3.13138 3.13928 0.00258 3.12017 -0.01126 -0.00807 -3.13950 -3.12573 0.00568 0.01097 -3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001076 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.160633e-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 1.771 1.4345 0.9699 1.3637 1.4591 1.3416 1.3233 1.329 1.36 1.5667 1.5779 1.5454 1.543 1.5497 1.0949 1.5458 1.5418 1.0936 1.533 1.092 1.0946 1.0929 1.0925 1.5335 1.5365 1.0941 1.0898 1.0909 1.5111 1.0909 1.0955 1.0946 1.0908 1.094 1.0948 1.0944 1.0945 1.3998 1.3987 1.0785 1.392 1.0847 1.3946 1.0843 1.3905 1.0826 1.3891 1.0828 1.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.2458 121.4989 109.31 129.1907 102.8359 102.7914 110.1844 113.962 108.7466 106.8901 105.8251 110.9163 103.4561 116.2018 107.5192 115.6119 109.1752 104.5975 105.5688 116.295 107.8307 110.845 108.6001 107.4725 105.5532 112.4615 109.3075 112.6306 109.8342 107.0407 106.0619 111.5585 109.4134 112.6407 110.1252 107.0437 115.7165 109.9255 106.2403 109.8432 107.5596 107.1367 114.4319 106.6508 107.7163 110.039 108.9794 108.8723 116.3623 109.4142 106.4661 109.5947 107.9069 106.6184 109.8685 112.1142 111.339 107.7731 107.3832 108.1814 111.4566 110.5114 111.4443 107.4934 107.8618 107.9055 120.4003 121.4371 118.1496 110.4709 122.7033 126.8189 121.4179 119.626 118.9557 121.4431 119.5816 118.9738 118.7791 120.6989 120.5175 118.6941 120.6841 120.6212 114.5773 121.8029 123.6173 119.1882 119.2973 121.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 162.0921 -77.7673 46.5237 -179.9677 -0.1766 64.3796 -173.7026 -56.9611 -115.366 6.5518 123.2933 0.9077 -179.9851 -179.3221 -0.2149 -0.6116 179.9448 -1.191 179.7474 1.1369 -179.4309 147.5178 19.7023 -97.0346 23.1965 -104.619 138.6442 -95.0886 137.0959 20.359 -125.1518 -1.8052 118.9078 -3.1766 120.1699 -119.117 111.7304 -124.9231 -4.21 -65.0703 174.8834 55.5729 176.5752 56.5289 -62.7815 61.0051 -59.0412 -178.3517 -34.9182 -158.0981 83.1612 93.2641 -29.9158 -148.6565 -149.1802 87.6399 -31.1008 68.5507 -166.3258 -50.7292 -53.0173 72.1063 -172.2971 -173.0997 -47.9761 67.6205 -18.4351 -141.4237 100.3222 -145.1735 91.8379 -26.4162 96.9787 -26.0099 -144.264 74.3825 -50.4734 -165.3317 -165.0546 70.0895 -44.7688 -46.5217 -171.3776 73.7641 33.7188 156.0215 -84.5677 156.7911 -80.9062 38.5046 -84.007 38.2957 157.7065 -175.891 -56.0771 65.2779 58.9432 178.757 -59.888 -57.3368 62.4771 -176.1679 -65.3331 175.2025 55.2277 63.0925 -56.3719 -176.3467 179.6384 60.1741 -59.8007 66.675 -114.6607 -168.561 10.1032 -52.8357 125.8286 178.9619 -1.2871 0.2545 -179.9946 -179.2777 1.161 -0.5843 179.8543 0.3456 179.5794 -179.407 -0.1732 0.3025 -179.4165 179.8664 0.1474 178.7695 -0.6442 -0.4657 -179.8795 -179.0869 0.3262 0.6322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2204.7634236013 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 -0.0644054614 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.677861 0.000000 5.983885 2.983332 0.000000 5.050737 2.936111 1.363731 0.000000 4.859215 4.863037 2.193907 2.257802 0.000000 7.213472 1.434541 2.526307 3.133247 4.561982 0.000000 8.762130 2.462381 3.830182 4.553321 5.948755 1.566676 0.000000 6.899569 2.527115 3.065093 3.758362 4.593386 1.577907 2.526009 0.000000 9.297150 3.651514 4.441850 5.409434 6.331724 2.441390 1.543003 2.459817 0.000000 8.354843 3.579949 4.348780 5.205421 5.934495 2.487651 2.449380 1.545753 1.533005 0.000000 9.377146 2.785855 5.038676 5.466659 7.163038 2.645721 1.549658 3.551498 2.617162 3.354678 0.000000 7.193217 2.423014 1.459065 2.463305 3.617848 1.545362 2.482557 2.572742 3.219847 3.516678 3.783341 0.000000 6.073134 2.844743 3.880799 4.120291 5.003578 2.649991 3.690254 1.541817 3.751585 2.542181 4.258287 3.766947 0.000000 9.307528 3.256582 5.803727 6.121561 7.760607 3.303602 2.610588 3.639865 3.136573 3.281702 1.533451 4.741571 3.857945 0.000000 10.882032 4.238027 6.200689 6.740055 8.374749 3.956529 2.526905 4.849501 3.208860 4.327083 1.536516 4.817311 5.694537 2.512358 0.000000 4.562114 3.195340 3.645870 3.486048 4.216758 3.358833 4.730757 2.594171 5.016219 3.915713 5.340601 4.073210 1.511098 5.076795 6.843201 0.000000 5.865167 4.224946 1.341565 2.206702 1.329024 3.604581 4.850382 3.687200 5.132937 4.884175 6.184975 2.530314 4.452919 6.877111 7.303385 4.068398 0.000000 4.025292 4.259665 3.689257 3.634040 3.550000 4.153039 5.582043 3.237127 5.671586 4.527143 6.439177 4.462207 2.526571 6.295993 7.891038 1.399782 3.627396 0.000000 4.027048 3.248920 4.189983 3.576094 4.719517 3.950904 5.311235 3.642216 5.908596 4.973085 5.635371 4.673658 2.538639 5.337243 7.171665 1.398743 4.801504 2.400683 0.000000 2.733473 5.133047 4.262478 3.871288 3.469585 5.231735 6.742438 4.537294 6.965976 5.893870 7.570797 5.323443 3.815575 7.476944 9.047761 2.434874 4.032777 1.392034 2.785682 0.000000 2.733757 4.320580 4.702951 3.811174 4.665346 5.069871 6.516913 4.838112 7.162404 6.247728 6.892701 5.500765 3.826091 6.682491 8.420787 2.436468 5.120797 2.786980 1.394559 2.425306 0.000000 4.262290 4.159356 2.100634 1.323285 1.359988 4.259659 5.725743 4.551442 6.398118 6.028022 6.720729 3.504175 4.755483 7.289929 8.008153 3.818319 2.101481 3.500314 3.938479 3.321351 3.779004 0.000000 1.770991 5.136246 4.717161 3.937076 4.065591 5.599978 7.128620 5.180793 7.602010 6.614646 7.746605 5.769487 4.302241 7.621934 9.262507 2.791266 4.760099 2.394803 2.394662 1.390520 1.389052 3.456575 0.000000 9.249359 2.994249 3.853206 4.640729 6.016006 2.164729 1.094912 3.358743 2.165530 3.350681 2.110811 2.400338 4.630803 3.484681 2.584387 5.516101 4.872487 6.259688 6.045561 7.330268 7.144674 5.827598 7.703803 0.000000 6.610995 3.216948 2.633518 3.526599 3.831468 2.177746 3.233761 1.093616 2.998670 2.159567 4.478285 2.498745 2.141431 4.709488 5.689941 2.726763 2.885911 2.866277 3.936748 4.111468 4.925461 4.072530 4.974058 3.841605 0.000000 10.279780 4.455421 5.516432 6.452912 7.423147 3.405534 2.204709 3.412143 1.091970 2.197901 2.728341 4.244818 4.523929 3.078928 2.863684 5.894718 6.216866 6.617615 6.744820 7.943322 8.051315 7.474347 8.560052 2.717265 4.017535 0.000000 9.526965 4.225004 4.284548 5.437855 6.064565 2.857369 2.167026 2.895854 1.094636 2.164966 3.480724 3.099045 4.359946 4.201020 3.889886 5.473052 4.780917 5.901343 6.458622 7.144160 7.615157 6.324639 7.894548 2.331392 3.052397 1.758181 0.000000 8.635466 4.543809 4.792320 5.762921 6.098893 3.373470 3.401769 2.196668 2.198750 1.092917 4.397282 4.124099 3.071366 4.293356 5.232918 4.333376 5.046451 4.654879 5.554630 6.023515 6.751640 6.410345 6.928197 4.167252 2.342263 2.710600 2.419437 0.000000 8.615086 3.821250 5.164743 5.843350 6.743726 3.061589 2.892714 2.169205 2.167049 1.092478 3.293075 4.346868 2.553029 2.730577 4.267583 4.058478 5.788370 4.867601 4.981363 6.239465 6.331829 6.702578 6.845959 3.920739 2.994483 2.423741 3.044154 1.757241 0.000000 9.027045 2.413477 4.904712 5.092577 7.017597 2.774761 2.132364 3.962159 3.507160 4.140104 1.094146 3.770327 4.520947 2.135654 2.132782 5.350631 6.165392 6.501409 5.395986 7.493321 6.546113 6.394748 7.491403 2.433591 4.853080 3.772844 4.264444 5.213700 4.119244 0.000000 7.891531 3.365648 2.056144 3.320418 3.902226 2.174841 2.668666 2.798028 2.931327 3.382678 4.162998 1.089785 4.213031 5.147834 4.980870 4.679996 2.621779 4.887140 5.490611 5.821548 6.339173 4.140142 6.465613 2.458647 2.496580 3.936181 2.458364 3.768148 4.367256 4.379120 0.000000 7.702781 2.626845 2.070693 2.717026 4.161776 2.162151 2.707502 3.513592 3.761120 4.344552 3.770013 1.090939 4.627550 4.958553 4.631138 4.886599 3.210999 5.369550 5.255984 6.114613 6.010446 3.860973 6.386571 2.259847 3.575025 4.661266 3.652644 5.043304 5.092337 3.537306 1.773949 0.000000 6.526367 2.647962 4.500307 4.585639 5.822837 2.825783 3.614165 2.164614 3.885150 2.856152 3.768317 4.192537 1.090942 3.105418 5.225520 2.139926 5.279711 3.410299 2.619025 4.567792 4.008509 5.380768 4.783728 4.624430 3.042136 4.493847 4.697353 3.600654 2.515214 3.969477 4.754755 4.878673 0.000000 6.486028 3.905687 4.700288 5.052523 5.602935 3.534111 4.369403 2.129548 4.063249 2.609039 4.941486 4.600034 1.095544 4.350758 6.273207 2.121710 5.055373 2.749246 3.257441 4.074792 4.440669 5.538526 4.745075 5.349386 2.516861 4.712798 4.640128 2.799898 2.467643 5.363847 4.856080 5.535755 1.753283 0.000000 5.804120 0.969888 2.528196 2.130613 4.154315 1.967189 3.283484 2.832771 4.373779 4.148777 3.749562 2.475808 2.957751 4.178740 5.178059 2.827094 3.732774 3.759108 2.719721 4.436296 3.585863 3.304884 4.341652 3.701807 3.266257 5.268287 4.814213 4.998600 4.471318 3.312102 3.512094 2.714196 2.959142 4.048733 0.000000 9.905448 3.945198 6.692805 6.877605 8.655916 4.247860 3.538644 4.682659 4.164512 4.363315 2.165802 5.646600 4.741311 1.094645 2.739354 5.858145 7.828749 7.150860 5.916251 8.265466 7.214014 8.075268 8.272279 4.270370 5.761522 3.975897 5.211692 5.352962 3.731758 2.446767 6.120695 5.731794 3.854646 5.232170 4.839134 0.000000 8.325373 2.752923 5.375648 5.557191 7.173530 3.009634 2.870856 3.125569 3.414622 3.112707 2.191037 4.539052 2.982521 1.090784 3.479915 4.120429 6.415767 5.400668 4.319740 6.543360 5.676455 6.647922 6.638155 3.859299 4.217389 3.627320 4.458557 4.121050 2.518371 2.511380 5.067738 4.888763 2.100179 3.530132 3.558575 1.765504 0.000000 9.871874 4.052726 6.284124 6.769456 8.189742 3.774631 2.928869 3.769302 2.889968 2.970661 2.183847 5.186361 4.057808 1.093992 2.768970 5.447593 7.227468 6.563866 5.917023 7.838082 7.301261 7.874652 8.137393 3.833725 4.789125 2.553128 3.968101 3.826248 2.250718 3.059861 5.392952 5.530857 3.431025 4.295222 4.954153 1.763694 1.769552 0.000000 11.397250 4.888243 6.632519 7.324960 8.759463 4.352335 2.828154 4.960216 2.942931 4.108797 2.188640 5.225448 5.869424 2.797836 1.094802 7.157159 7.612118 8.132443 7.653443 9.373740 8.957198 8.536697 9.721776 2.977398 5.757755 2.258543 3.589012 4.865155 4.014966 3.060542 5.190497 5.197751 5.475434 6.278031 5.832550 3.136030 3.807683 2.607491 0.000000 11.413927 4.806782 7.059028 7.457183 9.228785 4.785186 3.484655 5.674262 4.210243 5.183694 2.176490 5.728495 6.324982 2.729427 1.094430 7.446652 8.221651 8.593659 7.623039 9.718560 8.862696 8.751364 9.817718 3.589732 6.588763 3.792291 4.958671 6.117176 4.950325 2.471059 5.994023 5.476855 5.700611 6.905533 5.745548 2.499636 3.741232 3.069592 1.765420 0.000000 11.137361 4.492024 6.092118 6.671018 8.281230 4.154135 2.746382 5.255636 3.554223 4.861651 2.188267 4.675566 6.267142 3.476933 1.094514 7.304796 7.187512 8.265959 7.628210 9.363011 8.797998 7.941580 9.581607 2.340574 5.962736 3.340884 3.969217 5.722116 5.011772 2.482503 4.780537 4.291049 5.911289 6.921054 5.355427 3.734444 4.340993 3.794246 1.769640 1.769831 0.000000 6.713018 4.847187 2.127504 3.233799 2.155757 3.944284 4.967996 3.843202 4.961178 4.768722 6.426827 2.854985 4.806146 7.140657 7.418771 4.656156 1.078457 4.127341 5.584096 4.670346 6.005619 3.158541 5.583941 4.945906 2.899272 6.004075 4.418222 4.734679 5.767709 6.566854 2.507099 3.605551 5.702061 5.243905 4.517731 8.152112 6.772261 7.346089 7.587146 8.408780 7.280340 0.000000 4.872522 4.710633 3.806307 4.107766 3.630442 4.266571 5.570555 3.113882 5.385308 4.189933 6.588787 4.483407 2.724728 6.481452 7.951628 2.153406 3.498498 1.084714 3.387405 2.139253 3.871650 3.951796 3.374940 6.231517 2.489653 6.317617 5.484091 4.078015 4.648434 6.806926 4.664299 5.496352 3.765077 2.661922 4.342220 7.424413 5.682113 6.590790 8.061292 8.738714 8.312795 3.714117 0.000000 4.874965 2.939265 4.642245 4.017542 5.520134 3.909699 5.076497 3.831155 5.823401 5.012544 5.106928 4.854546 2.744171 4.699398 6.624275 2.151621 5.471188 3.386852 1.084258 3.869911 2.141338 4.631719 3.374474 5.842900 4.383270 6.554011 6.510850 5.748156 4.858709 4.779986 5.741051 5.298343 2.376652 3.540147 2.613909 5.128375 3.676123 5.386495 7.175299 6.946548 7.142086 6.251694 4.289000 0.000000 2.870282 6.055180 4.751404 4.472236 3.496165 6.010801 7.507232 5.256997 7.617428 6.545566 8.452527 5.919361 4.681902 8.412447 9.893655 3.416105 4.218416 2.156029 3.868252 1.082582 3.404409 3.666984 2.152758 8.037126 4.653197 8.611367 7.672668 6.528319 6.974426 8.416590 6.286995 6.734046 5.524153 4.811859 5.350482 9.245200 7.510731 8.713553 10.171483 10.619309 10.164050 4.727433 2.469936 4.952469 0.000000 2.873300 4.801882 5.439282 4.381715 5.429329 5.759738 7.145295 5.711832 7.932860 7.102170 7.352494 6.200629 4.695843 7.128864 8.858239 3.417376 5.954450 3.869730 2.158299 3.405506 1.082760 4.384593 2.152672 7.735373 5.889051 8.786277 8.436718 7.686441 7.118865 6.875590 7.119403 6.566774 4.690806 5.353174 4.067660 7.524401 6.133932 7.842379 9.482307 9.196734 9.226194 6.900617 4.954384 2.472384 4.297010 0.000000 3.541636 4.789183 3.140259 2.101922 2.153237 5.123036 6.611194 5.406957 7.358479 6.925061 7.475945 4.489412 5.378997 7.967449 8.803043 4.233234 3.143581 3.896339 4.053707 3.351293 3.528273 1.078389 3.130051 6.739428 4.997370 8.421748 7.350812 7.332270 7.514536 7.051411 5.192376 4.749625 5.925040 6.156824 3.853651 8.675894 7.255794 8.616291 9.393017 9.473111 8.756625 4.172173 4.515157 4.757549 3.655002 3.942114 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4923116 0.1476619 0.1336959 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.30D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39562198402 -1400.39562198 1 1.395101610814e+03 -7.688453516415e+03 2.688250489312e+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. 14539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.63D+02 6.32D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.08D+01 8.36D-01. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.59D-01 3.98D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.31D-03 2.28D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.85D-06 2.19D-04. 119 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 8.28D-09 1.12D-05. 33 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.17D-11 3.55D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.31D-14 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 860 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.305 18.673 296.874 -17.432 34.593 330.877 414.922 21.565 304.622 -17.099 44.426 350.276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT169641.500S Sat Sep 4 22:15:01 2021 -2.51607447e+00 6.10631729e-01 1.40177289e+00 4.12304995e+02 1.86727979e+01 2.96874417e+02 -1.74319632e+01 3.45929305e+01 3.30877425e+02 -10.0030 -1.6857 -0.0027 -0.0021 -0.0020 9.6764 28.7243 43.6421 55.6235 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 4-Sep-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_RSR/water/CONF13/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_RSR CONF13 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 2204.7634236013 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 -0.0644054614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.677861 0.000000 5.983885 2.983332 0.000000 5.050737 2.936111 1.363731 0.000000 4.859215 4.863037 2.193907 2.257802 0.000000 7.213472 1.434541 2.526307 3.133247 4.561982 0.000000 8.762130 2.462381 3.830182 4.553321 5.948755 1.566676 0.000000 6.899569 2.527115 3.065093 3.758362 4.593386 1.577907 2.526009 0.000000 9.297150 3.651514 4.441850 5.409434 6.331724 2.441390 1.543003 2.459817 0.000000 8.354843 3.579949 4.348780 5.205421 5.934495 2.487651 2.449380 1.545753 1.533005 0.000000 9.377146 2.785855 5.038676 5.466659 7.163038 2.645721 1.549658 3.551498 2.617162 3.354678 0.000000 7.193217 2.423014 1.459065 2.463305 3.617848 1.545362 2.482557 2.572742 3.219847 3.516678 3.783341 0.000000 6.073134 2.844743 3.880799 4.120291 5.003578 2.649991 3.690254 1.541817 3.751585 2.542181 4.258287 3.766947 0.000000 9.307528 3.256582 5.803727 6.121561 7.760607 3.303602 2.610588 3.639865 3.136573 3.281702 1.533451 4.741571 3.857945 0.000000 10.882032 4.238027 6.200689 6.740055 8.374749 3.956529 2.526905 4.849501 3.208860 4.327083 1.536516 4.817311 5.694537 2.512358 0.000000 4.562114 3.195340 3.645870 3.486048 4.216758 3.358833 4.730757 2.594171 5.016219 3.915713 5.340601 4.073210 1.511098 5.076795 6.843201 0.000000 5.865167 4.224946 1.341565 2.206702 1.329024 3.604581 4.850382 3.687200 5.132937 4.884175 6.184975 2.530314 4.452919 6.877111 7.303385 4.068398 0.000000 4.025292 4.259665 3.689257 3.634040 3.550000 4.153039 5.582043 3.237127 5.671586 4.527143 6.439177 4.462207 2.526571 6.295993 7.891038 1.399782 3.627396 0.000000 4.027048 3.248920 4.189983 3.576094 4.719517 3.950904 5.311235 3.642216 5.908596 4.973085 5.635371 4.673658 2.538639 5.337243 7.171665 1.398743 4.801504 2.400683 0.000000 2.733473 5.133047 4.262478 3.871288 3.469585 5.231735 6.742438 4.537294 6.965976 5.893870 7.570797 5.323443 3.815575 7.476944 9.047761 2.434874 4.032777 1.392034 2.785682 0.000000 2.733757 4.320580 4.702951 3.811174 4.665346 5.069871 6.516913 4.838112 7.162404 6.247728 6.892701 5.500765 3.826091 6.682491 8.420787 2.436468 5.120797 2.786980 1.394559 2.425306 0.000000 4.262290 4.159356 2.100634 1.323285 1.359988 4.259659 5.725743 4.551442 6.398118 6.028022 6.720729 3.504175 4.755483 7.289929 8.008153 3.818319 2.101481 3.500314 3.938479 3.321351 3.779004 0.000000 1.770991 5.136246 4.717161 3.937076 4.065591 5.599978 7.128620 5.180793 7.602010 6.614646 7.746605 5.769487 4.302241 7.621934 9.262507 2.791266 4.760099 2.394803 2.394662 1.390520 1.389052 3.456575 0.000000 9.249359 2.994249 3.853206 4.640729 6.016006 2.164729 1.094912 3.358743 2.165530 3.350681 2.110811 2.400338 4.630803 3.484681 2.584387 5.516101 4.872487 6.259688 6.045561 7.330268 7.144674 5.827598 7.703803 0.000000 6.610995 3.216948 2.633518 3.526599 3.831468 2.177746 3.233761 1.093616 2.998670 2.159567 4.478285 2.498745 2.141431 4.709488 5.689941 2.726763 2.885911 2.866277 3.936748 4.111468 4.925461 4.072530 4.974058 3.841605 0.000000 10.279780 4.455421 5.516432 6.452912 7.423147 3.405534 2.204709 3.412143 1.091970 2.197901 2.728341 4.244818 4.523929 3.078928 2.863684 5.894718 6.216866 6.617615 6.744820 7.943322 8.051315 7.474347 8.560052 2.717265 4.017535 0.000000 9.526965 4.225004 4.284548 5.437855 6.064565 2.857369 2.167026 2.895854 1.094636 2.164966 3.480724 3.099045 4.359946 4.201020 3.889886 5.473052 4.780917 5.901343 6.458622 7.144160 7.615157 6.324639 7.894548 2.331392 3.052397 1.758181 0.000000 8.635466 4.543809 4.792320 5.762921 6.098893 3.373470 3.401769 2.196668 2.198750 1.092917 4.397282 4.124099 3.071366 4.293356 5.232918 4.333376 5.046451 4.654879 5.554630 6.023515 6.751640 6.410345 6.928197 4.167252 2.342263 2.710600 2.419437 0.000000 8.615086 3.821250 5.164743 5.843350 6.743726 3.061589 2.892714 2.169205 2.167049 1.092478 3.293075 4.346868 2.553029 2.730577 4.267583 4.058478 5.788370 4.867601 4.981363 6.239465 6.331829 6.702578 6.845959 3.920739 2.994483 2.423741 3.044154 1.757241 0.000000 9.027045 2.413477 4.904712 5.092577 7.017597 2.774761 2.132364 3.962159 3.507160 4.140104 1.094146 3.770327 4.520947 2.135654 2.132782 5.350631 6.165392 6.501409 5.395986 7.493321 6.546113 6.394748 7.491403 2.433591 4.853080 3.772844 4.264444 5.213700 4.119244 0.000000 7.891531 3.365648 2.056144 3.320418 3.902226 2.174841 2.668666 2.798028 2.931327 3.382678 4.162998 1.089785 4.213031 5.147834 4.980870 4.679996 2.621779 4.887140 5.490611 5.821548 6.339173 4.140142 6.465613 2.458647 2.496580 3.936181 2.458364 3.768148 4.367256 4.379120 0.000000 7.702781 2.626845 2.070693 2.717026 4.161776 2.162151 2.707502 3.513592 3.761120 4.344552 3.770013 1.090939 4.627550 4.958553 4.631138 4.886599 3.210999 5.369550 5.255984 6.114613 6.010446 3.860973 6.386571 2.259847 3.575025 4.661266 3.652644 5.043304 5.092337 3.537306 1.773949 0.000000 6.526367 2.647962 4.500307 4.585639 5.822837 2.825783 3.614165 2.164614 3.885150 2.856152 3.768317 4.192537 1.090942 3.105418 5.225520 2.139926 5.279711 3.410299 2.619025 4.567792 4.008509 5.380768 4.783728 4.624430 3.042136 4.493847 4.697353 3.600654 2.515214 3.969477 4.754755 4.878673 0.000000 6.486028 3.905687 4.700288 5.052523 5.602935 3.534111 4.369403 2.129548 4.063249 2.609039 4.941486 4.600034 1.095544 4.350758 6.273207 2.121710 5.055373 2.749246 3.257441 4.074792 4.440669 5.538526 4.745075 5.349386 2.516861 4.712798 4.640128 2.799898 2.467643 5.363847 4.856080 5.535755 1.753283 0.000000 5.804120 0.969888 2.528196 2.130613 4.154315 1.967189 3.283484 2.832771 4.373779 4.148777 3.749562 2.475808 2.957751 4.178740 5.178059 2.827094 3.732774 3.759108 2.719721 4.436296 3.585863 3.304884 4.341652 3.701807 3.266257 5.268287 4.814213 4.998600 4.471318 3.312102 3.512094 2.714196 2.959142 4.048733 0.000000 9.905448 3.945198 6.692805 6.877605 8.655916 4.247860 3.538644 4.682659 4.164512 4.363315 2.165802 5.646600 4.741311 1.094645 2.739354 5.858145 7.828749 7.150860 5.916251 8.265466 7.214014 8.075268 8.272279 4.270370 5.761522 3.975897 5.211692 5.352962 3.731758 2.446767 6.120695 5.731794 3.854646 5.232170 4.839134 0.000000 8.325373 2.752923 5.375648 5.557191 7.173530 3.009634 2.870856 3.125569 3.414622 3.112707 2.191037 4.539052 2.982521 1.090784 3.479915 4.120429 6.415767 5.400668 4.319740 6.543360 5.676455 6.647922 6.638155 3.859299 4.217389 3.627320 4.458557 4.121050 2.518371 2.511380 5.067738 4.888763 2.100179 3.530132 3.558575 1.765504 0.000000 9.871874 4.052726 6.284124 6.769456 8.189742 3.774631 2.928869 3.769302 2.889968 2.970661 2.183847 5.186361 4.057808 1.093992 2.768970 5.447593 7.227468 6.563866 5.917023 7.838082 7.301261 7.874652 8.137393 3.833725 4.789125 2.553128 3.968101 3.826248 2.250718 3.059861 5.392952 5.530857 3.431025 4.295222 4.954153 1.763694 1.769552 0.000000 11.397250 4.888243 6.632519 7.324960 8.759463 4.352335 2.828154 4.960216 2.942931 4.108797 2.188640 5.225448 5.869424 2.797836 1.094802 7.157159 7.612118 8.132443 7.653443 9.373740 8.957198 8.536697 9.721776 2.977398 5.757755 2.258543 3.589012 4.865155 4.014966 3.060542 5.190497 5.197751 5.475434 6.278031 5.832550 3.136030 3.807683 2.607491 0.000000 11.413927 4.806782 7.059028 7.457183 9.228785 4.785186 3.484655 5.674262 4.210243 5.183694 2.176490 5.728495 6.324982 2.729427 1.094430 7.446652 8.221651 8.593659 7.623039 9.718560 8.862696 8.751364 9.817718 3.589732 6.588763 3.792291 4.958671 6.117176 4.950325 2.471059 5.994023 5.476855 5.700611 6.905533 5.745548 2.499636 3.741232 3.069592 1.765420 0.000000 11.137361 4.492024 6.092118 6.671018 8.281230 4.154135 2.746382 5.255636 3.554223 4.861651 2.188267 4.675566 6.267142 3.476933 1.094514 7.304796 7.187512 8.265959 7.628210 9.363011 8.797998 7.941580 9.581607 2.340574 5.962736 3.340884 3.969217 5.722116 5.011772 2.482503 4.780537 4.291049 5.911289 6.921054 5.355427 3.734444 4.340993 3.794246 1.769640 1.769831 0.000000 6.713018 4.847187 2.127504 3.233799 2.155757 3.944284 4.967996 3.843202 4.961178 4.768722 6.426827 2.854985 4.806146 7.140657 7.418771 4.656156 1.078457 4.127341 5.584096 4.670346 6.005619 3.158541 5.583941 4.945906 2.899272 6.004075 4.418222 4.734679 5.767709 6.566854 2.507099 3.605551 5.702061 5.243905 4.517731 8.152112 6.772261 7.346089 7.587146 8.408780 7.280340 0.000000 4.872522 4.710633 3.806307 4.107766 3.630442 4.266571 5.570555 3.113882 5.385308 4.189933 6.588787 4.483407 2.724728 6.481452 7.951628 2.153406 3.498498 1.084714 3.387405 2.139253 3.871650 3.951796 3.374940 6.231517 2.489653 6.317617 5.484091 4.078015 4.648434 6.806926 4.664299 5.496352 3.765077 2.661922 4.342220 7.424413 5.682113 6.590790 8.061292 8.738714 8.312795 3.714117 0.000000 4.874965 2.939265 4.642245 4.017542 5.520134 3.909699 5.076497 3.831155 5.823401 5.012544 5.106928 4.854546 2.744171 4.699398 6.624275 2.151621 5.471188 3.386852 1.084258 3.869911 2.141338 4.631719 3.374474 5.842900 4.383270 6.554011 6.510850 5.748156 4.858709 4.779986 5.741051 5.298343 2.376652 3.540147 2.613909 5.128375 3.676123 5.386495 7.175299 6.946548 7.142086 6.251694 4.289000 0.000000 2.870282 6.055180 4.751404 4.472236 3.496165 6.010801 7.507232 5.256997 7.617428 6.545566 8.452527 5.919361 4.681902 8.412447 9.893655 3.416105 4.218416 2.156029 3.868252 1.082582 3.404409 3.666984 2.152758 8.037126 4.653197 8.611367 7.672668 6.528319 6.974426 8.416590 6.286995 6.734046 5.524153 4.811859 5.350482 9.245200 7.510731 8.713553 10.171483 10.619309 10.164050 4.727433 2.469936 4.952469 0.000000 2.873300 4.801882 5.439282 4.381715 5.429329 5.759738 7.145295 5.711832 7.932860 7.102170 7.352494 6.200629 4.695843 7.128864 8.858239 3.417376 5.954450 3.869730 2.158299 3.405506 1.082760 4.384593 2.152672 7.735373 5.889051 8.786277 8.436718 7.686441 7.118865 6.875590 7.119403 6.566774 4.690806 5.353174 4.067660 7.524401 6.133932 7.842379 9.482307 9.196734 9.226194 6.900617 4.954384 2.472384 4.297010 0.000000 3.541636 4.789183 3.140259 2.101922 2.153237 5.123036 6.611194 5.406957 7.358479 6.925061 7.475945 4.489412 5.378997 7.967449 8.803043 4.233234 3.143581 3.896339 4.053707 3.351293 3.528273 1.078389 3.130051 6.739428 4.997370 8.421748 7.350812 7.332270 7.514536 7.051411 5.192376 4.749625 5.925040 6.156824 3.853651 8.675894 7.255794 8.616291 9.393017 9.473111 8.756625 4.172173 4.515157 4.757549 3.655002 3.942114 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4923116 0.1476619 0.1336959 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.30D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39562198395 -1400.39562198410 -0.000000000150 -1400.39562198411 -0.000000000013 -1400.39562198 3 1.395101612459e+03 -7.688453516213e+03 2.688250487465e+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. PT2888.600S Sat Sep 4 22:17:10 2021 GINC-BELVIS5 PAULAPLA 04-Sep-2021 0 Wavefunction ipconazole_RSRCONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.395622 RMSD=6.639e-10 Dipole=-2.5149187,0.1521663,-1.523318 Quadrupole=-9.5790335,1.4786794,8.1003541,4.0356702,6.8834145,0.8281158 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2097445752 0.5142095102 0.9081091475 0 -1.3942248337 -0.3826896131 1.3288122193 0 0.0255135909 -1.9597963248 -0.7681728956 0 0.8548721728 -1.9742448041 0.314285842 0 2.0452916729 -2.1971861308 -1.5911983755 0 -1.8752944874 -0.4735955057 -0.0196001968 0 -3.4415490644 -0.5071271489 -0.0336484527 0 -1.4342410554 0.7298946636 -0.9398577919 0 -3.8043455888 0.2139653337 -1.3486630575 0 -2.7437829331 1.306884941 -1.524268099 0 -4.1487459224 0.024122342 1.2387847343 0 -1.4194912344 -1.8227978226 -0.6196346489 0 -0.6006088212 1.836810513 -0.2638438986 0 -4.0237233997 1.5318212415 1.4891562887 0 -5.630898314 -0.3806165626 1.2217375534 0 0.8413088416 1.5008526964 0.0385187895 0 0.7548815555 -2.0817073961 -1.8875289136 0 1.753183185 1.2914797367 -1.0026526229 0 1.3105616718 1.4170333674 1.3535310227 0 3.0908420779 1.0019750758 -0.7484571025 0 2.6446254118 1.1216062226 1.632443762 0 2.0515100473 -2.1103389906 -0.2340008053 0 3.5175986671 0.9143552092 0.5720528581 0 -3.7481649102 -1.5559914717 -0.1022211117 0 -0.835985895 0.322727215 -1.7597975128 0 -4.8209102474 0.6125925433 -1.3391487597 0 -3.7462544075 -0.4968053697 -2.1791202488 0 -2.6193652779 1.6086922279 -2.5672926178 0 -3.0286222031 2.2005434479 -0.9641347111 0 -3.6836792893 -0.4906836393 2.0848601077 0 -1.8493040632 -1.9541954077 -1.6124218555 0 -1.7652435344 -2.6324919008 0.0245697035 0 -1.1004447863 2.1599821902 0.65041963 0 -0.6108477406 2.6938086633 -0.9462407957 0 -0.4609499253 -0.6465430369 1.3367005733 0 -4.4923163188 1.7904965457 2.4440146468 0 -2.9831468389 1.8563629245 1.5301915221 0 -4.53056827 2.1081938712 0.7095919938 0 -6.1687613195 0.1033139582 0.4000892686 0 -6.120090514 -0.0843122385 2.1548357148 0 -5.7488872286 -1.4628821859 1.1088644655 0 0.3140123821 -2.0953382154 -2.8716623945 0 1.4150867668 1.3509093276 -2.0316149153 0 0.6247147761 1.5774936762 2.177837869 0 3.784671223 0.8354549614 -1.5626168212 0 2.9926279709 1.0505099822 2.6552867991 0 2.9483176469 -2.1563908279 0.3631074359 Gaussian 16 4-Sep-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_RSR/water/CONF13/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_RSR CONF13 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 2204.7634236013 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 -0.0644054614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.677861 0.000000 5.983885 2.983332 0.000000 5.050737 2.936111 1.363731 0.000000 4.859215 4.863037 2.193907 2.257802 0.000000 7.213472 1.434541 2.526307 3.133247 4.561982 0.000000 8.762130 2.462381 3.830182 4.553321 5.948755 1.566676 0.000000 6.899569 2.527115 3.065093 3.758362 4.593386 1.577907 2.526009 0.000000 9.297150 3.651514 4.441850 5.409434 6.331724 2.441390 1.543003 2.459817 0.000000 8.354843 3.579949 4.348780 5.205421 5.934495 2.487651 2.449380 1.545753 1.533005 0.000000 9.377146 2.785855 5.038676 5.466659 7.163038 2.645721 1.549658 3.551498 2.617162 3.354678 0.000000 7.193217 2.423014 1.459065 2.463305 3.617848 1.545362 2.482557 2.572742 3.219847 3.516678 3.783341 0.000000 6.073134 2.844743 3.880799 4.120291 5.003578 2.649991 3.690254 1.541817 3.751585 2.542181 4.258287 3.766947 0.000000 9.307528 3.256582 5.803727 6.121561 7.760607 3.303602 2.610588 3.639865 3.136573 3.281702 1.533451 4.741571 3.857945 0.000000 10.882032 4.238027 6.200689 6.740055 8.374749 3.956529 2.526905 4.849501 3.208860 4.327083 1.536516 4.817311 5.694537 2.512358 0.000000 4.562114 3.195340 3.645870 3.486048 4.216758 3.358833 4.730757 2.594171 5.016219 3.915713 5.340601 4.073210 1.511098 5.076795 6.843201 0.000000 5.865167 4.224946 1.341565 2.206702 1.329024 3.604581 4.850382 3.687200 5.132937 4.884175 6.184975 2.530314 4.452919 6.877111 7.303385 4.068398 0.000000 4.025292 4.259665 3.689257 3.634040 3.550000 4.153039 5.582043 3.237127 5.671586 4.527143 6.439177 4.462207 2.526571 6.295993 7.891038 1.399782 3.627396 0.000000 4.027048 3.248920 4.189983 3.576094 4.719517 3.950904 5.311235 3.642216 5.908596 4.973085 5.635371 4.673658 2.538639 5.337243 7.171665 1.398743 4.801504 2.400683 0.000000 2.733473 5.133047 4.262478 3.871288 3.469585 5.231735 6.742438 4.537294 6.965976 5.893870 7.570797 5.323443 3.815575 7.476944 9.047761 2.434874 4.032777 1.392034 2.785682 0.000000 2.733757 4.320580 4.702951 3.811174 4.665346 5.069871 6.516913 4.838112 7.162404 6.247728 6.892701 5.500765 3.826091 6.682491 8.420787 2.436468 5.120797 2.786980 1.394559 2.425306 0.000000 4.262290 4.159356 2.100634 1.323285 1.359988 4.259659 5.725743 4.551442 6.398118 6.028022 6.720729 3.504175 4.755483 7.289929 8.008153 3.818319 2.101481 3.500314 3.938479 3.321351 3.779004 0.000000 1.770991 5.136246 4.717161 3.937076 4.065591 5.599978 7.128620 5.180793 7.602010 6.614646 7.746605 5.769487 4.302241 7.621934 9.262507 2.791266 4.760099 2.394803 2.394662 1.390520 1.389052 3.456575 0.000000 9.249359 2.994249 3.853206 4.640729 6.016006 2.164729 1.094912 3.358743 2.165530 3.350681 2.110811 2.400338 4.630803 3.484681 2.584387 5.516101 4.872487 6.259688 6.045561 7.330268 7.144674 5.827598 7.703803 0.000000 6.610995 3.216948 2.633518 3.526599 3.831468 2.177746 3.233761 1.093616 2.998670 2.159567 4.478285 2.498745 2.141431 4.709488 5.689941 2.726763 2.885911 2.866277 3.936748 4.111468 4.925461 4.072530 4.974058 3.841605 0.000000 10.279780 4.455421 5.516432 6.452912 7.423147 3.405534 2.204709 3.412143 1.091970 2.197901 2.728341 4.244818 4.523929 3.078928 2.863684 5.894718 6.216866 6.617615 6.744820 7.943322 8.051315 7.474347 8.560052 2.717265 4.017535 0.000000 9.526965 4.225004 4.284548 5.437855 6.064565 2.857369 2.167026 2.895854 1.094636 2.164966 3.480724 3.099045 4.359946 4.201020 3.889886 5.473052 4.780917 5.901343 6.458622 7.144160 7.615157 6.324639 7.894548 2.331392 3.052397 1.758181 0.000000 8.635466 4.543809 4.792320 5.762921 6.098893 3.373470 3.401769 2.196668 2.198750 1.092917 4.397282 4.124099 3.071366 4.293356 5.232918 4.333376 5.046451 4.654879 5.554630 6.023515 6.751640 6.410345 6.928197 4.167252 2.342263 2.710600 2.419437 0.000000 8.615086 3.821250 5.164743 5.843350 6.743726 3.061589 2.892714 2.169205 2.167049 1.092478 3.293075 4.346868 2.553029 2.730577 4.267583 4.058478 5.788370 4.867601 4.981363 6.239465 6.331829 6.702578 6.845959 3.920739 2.994483 2.423741 3.044154 1.757241 0.000000 9.027045 2.413477 4.904712 5.092577 7.017597 2.774761 2.132364 3.962159 3.507160 4.140104 1.094146 3.770327 4.520947 2.135654 2.132782 5.350631 6.165392 6.501409 5.395986 7.493321 6.546113 6.394748 7.491403 2.433591 4.853080 3.772844 4.264444 5.213700 4.119244 0.000000 7.891531 3.365648 2.056144 3.320418 3.902226 2.174841 2.668666 2.798028 2.931327 3.382678 4.162998 1.089785 4.213031 5.147834 4.980870 4.679996 2.621779 4.887140 5.490611 5.821548 6.339173 4.140142 6.465613 2.458647 2.496580 3.936181 2.458364 3.768148 4.367256 4.379120 0.000000 7.702781 2.626845 2.070693 2.717026 4.161776 2.162151 2.707502 3.513592 3.761120 4.344552 3.770013 1.090939 4.627550 4.958553 4.631138 4.886599 3.210999 5.369550 5.255984 6.114613 6.010446 3.860973 6.386571 2.259847 3.575025 4.661266 3.652644 5.043304 5.092337 3.537306 1.773949 0.000000 6.526367 2.647962 4.500307 4.585639 5.822837 2.825783 3.614165 2.164614 3.885150 2.856152 3.768317 4.192537 1.090942 3.105418 5.225520 2.139926 5.279711 3.410299 2.619025 4.567792 4.008509 5.380768 4.783728 4.624430 3.042136 4.493847 4.697353 3.600654 2.515214 3.969477 4.754755 4.878673 0.000000 6.486028 3.905687 4.700288 5.052523 5.602935 3.534111 4.369403 2.129548 4.063249 2.609039 4.941486 4.600034 1.095544 4.350758 6.273207 2.121710 5.055373 2.749246 3.257441 4.074792 4.440669 5.538526 4.745075 5.349386 2.516861 4.712798 4.640128 2.799898 2.467643 5.363847 4.856080 5.535755 1.753283 0.000000 5.804120 0.969888 2.528196 2.130613 4.154315 1.967189 3.283484 2.832771 4.373779 4.148777 3.749562 2.475808 2.957751 4.178740 5.178059 2.827094 3.732774 3.759108 2.719721 4.436296 3.585863 3.304884 4.341652 3.701807 3.266257 5.268287 4.814213 4.998600 4.471318 3.312102 3.512094 2.714196 2.959142 4.048733 0.000000 9.905448 3.945198 6.692805 6.877605 8.655916 4.247860 3.538644 4.682659 4.164512 4.363315 2.165802 5.646600 4.741311 1.094645 2.739354 5.858145 7.828749 7.150860 5.916251 8.265466 7.214014 8.075268 8.272279 4.270370 5.761522 3.975897 5.211692 5.352962 3.731758 2.446767 6.120695 5.731794 3.854646 5.232170 4.839134 0.000000 8.325373 2.752923 5.375648 5.557191 7.173530 3.009634 2.870856 3.125569 3.414622 3.112707 2.191037 4.539052 2.982521 1.090784 3.479915 4.120429 6.415767 5.400668 4.319740 6.543360 5.676455 6.647922 6.638155 3.859299 4.217389 3.627320 4.458557 4.121050 2.518371 2.511380 5.067738 4.888763 2.100179 3.530132 3.558575 1.765504 0.000000 9.871874 4.052726 6.284124 6.769456 8.189742 3.774631 2.928869 3.769302 2.889968 2.970661 2.183847 5.186361 4.057808 1.093992 2.768970 5.447593 7.227468 6.563866 5.917023 7.838082 7.301261 7.874652 8.137393 3.833725 4.789125 2.553128 3.968101 3.826248 2.250718 3.059861 5.392952 5.530857 3.431025 4.295222 4.954153 1.763694 1.769552 0.000000 11.397250 4.888243 6.632519 7.324960 8.759463 4.352335 2.828154 4.960216 2.942931 4.108797 2.188640 5.225448 5.869424 2.797836 1.094802 7.157159 7.612118 8.132443 7.653443 9.373740 8.957198 8.536697 9.721776 2.977398 5.757755 2.258543 3.589012 4.865155 4.014966 3.060542 5.190497 5.197751 5.475434 6.278031 5.832550 3.136030 3.807683 2.607491 0.000000 11.413927 4.806782 7.059028 7.457183 9.228785 4.785186 3.484655 5.674262 4.210243 5.183694 2.176490 5.728495 6.324982 2.729427 1.094430 7.446652 8.221651 8.593659 7.623039 9.718560 8.862696 8.751364 9.817718 3.589732 6.588763 3.792291 4.958671 6.117176 4.950325 2.471059 5.994023 5.476855 5.700611 6.905533 5.745548 2.499636 3.741232 3.069592 1.765420 0.000000 11.137361 4.492024 6.092118 6.671018 8.281230 4.154135 2.746382 5.255636 3.554223 4.861651 2.188267 4.675566 6.267142 3.476933 1.094514 7.304796 7.187512 8.265959 7.628210 9.363011 8.797998 7.941580 9.581607 2.340574 5.962736 3.340884 3.969217 5.722116 5.011772 2.482503 4.780537 4.291049 5.911289 6.921054 5.355427 3.734444 4.340993 3.794246 1.769640 1.769831 0.000000 6.713018 4.847187 2.127504 3.233799 2.155757 3.944284 4.967996 3.843202 4.961178 4.768722 6.426827 2.854985 4.806146 7.140657 7.418771 4.656156 1.078457 4.127341 5.584096 4.670346 6.005619 3.158541 5.583941 4.945906 2.899272 6.004075 4.418222 4.734679 5.767709 6.566854 2.507099 3.605551 5.702061 5.243905 4.517731 8.152112 6.772261 7.346089 7.587146 8.408780 7.280340 0.000000 4.872522 4.710633 3.806307 4.107766 3.630442 4.266571 5.570555 3.113882 5.385308 4.189933 6.588787 4.483407 2.724728 6.481452 7.951628 2.153406 3.498498 1.084714 3.387405 2.139253 3.871650 3.951796 3.374940 6.231517 2.489653 6.317617 5.484091 4.078015 4.648434 6.806926 4.664299 5.496352 3.765077 2.661922 4.342220 7.424413 5.682113 6.590790 8.061292 8.738714 8.312795 3.714117 0.000000 4.874965 2.939265 4.642245 4.017542 5.520134 3.909699 5.076497 3.831155 5.823401 5.012544 5.106928 4.854546 2.744171 4.699398 6.624275 2.151621 5.471188 3.386852 1.084258 3.869911 2.141338 4.631719 3.374474 5.842900 4.383270 6.554011 6.510850 5.748156 4.858709 4.779986 5.741051 5.298343 2.376652 3.540147 2.613909 5.128375 3.676123 5.386495 7.175299 6.946548 7.142086 6.251694 4.289000 0.000000 2.870282 6.055180 4.751404 4.472236 3.496165 6.010801 7.507232 5.256997 7.617428 6.545566 8.452527 5.919361 4.681902 8.412447 9.893655 3.416105 4.218416 2.156029 3.868252 1.082582 3.404409 3.666984 2.152758 8.037126 4.653197 8.611367 7.672668 6.528319 6.974426 8.416590 6.286995 6.734046 5.524153 4.811859 5.350482 9.245200 7.510731 8.713553 10.171483 10.619309 10.164050 4.727433 2.469936 4.952469 0.000000 2.873300 4.801882 5.439282 4.381715 5.429329 5.759738 7.145295 5.711832 7.932860 7.102170 7.352494 6.200629 4.695843 7.128864 8.858239 3.417376 5.954450 3.869730 2.158299 3.405506 1.082760 4.384593 2.152672 7.735373 5.889051 8.786277 8.436718 7.686441 7.118865 6.875590 7.119403 6.566774 4.690806 5.353174 4.067660 7.524401 6.133932 7.842379 9.482307 9.196734 9.226194 6.900617 4.954384 2.472384 4.297010 0.000000 3.541636 4.789183 3.140259 2.101922 2.153237 5.123036 6.611194 5.406957 7.358479 6.925061 7.475945 4.489412 5.378997 7.967449 8.803043 4.233234 3.143581 3.896339 4.053707 3.351293 3.528273 1.078389 3.130051 6.739428 4.997370 8.421748 7.350812 7.332270 7.514536 7.051411 5.192376 4.749625 5.925040 6.156824 3.853651 8.675894 7.255794 8.616291 9.393017 9.473111 8.756625 4.172173 4.515157 4.757549 3.655002 3.942114 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4923116 0.1476619 0.1336959 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= 1.46D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.30D-07 NBFU= 655 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 674 674 674 674 674 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39562198394 -1400.39562198413 -0.000000000188 -1400.39562198405 0.000000000081 -1400.39562198 3 1.395101612459e+03 -7.688453516213e+03 2.688250487465e+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 5.0456 245.73 0.0081 0.000 88 90 0.12942 88 91 -0.32487 89 90 0.57755 89 91 0.18678 -1400.21019915 2 Singlet-A 5.5356 223.98 0.1570 0.000 88 90 0.25530 89 90 -0.24824 89 91 0.57361 89 92 -0.17692 3 Singlet-A 5.6000 221.40 0.0254 0.000 89 91 0.19536 89 92 0.65613 89 93 -0.10208 4 Singlet-A 5.7686 214.93 0.0024 0.000 89 93 0.55653 89 94 0.34209 89 95 0.19064 5 Singlet-A 5.9207 209.41 0.0194 0.000 87 90 0.69470 6 Singlet-A 6.0228 205.86 0.0055 0.000 87 91 0.66420 88 90 0.17459 88 92 0.13161 7 Singlet-A 6.0782 203.98 0.0059 0.000 88 90 -0.17927 88 92 -0.27974 89 93 -0.25872 89 94 0.51555 89 95 -0.14871 8 Singlet-A 6.0854 203.74 0.0402 0.000 87 91 -0.18441 88 90 0.27064 88 92 0.47174 89 91 -0.10757 89 93 -0.16504 89 94 0.29517 89 95 -0.11069 9 Singlet-A 6.1944 200.15 0.0885 0.000 86 90 -0.34231 87 92 0.21980 88 91 0.45285 89 90 0.22927 89 91 0.10248 10 Singlet-A 6.2377 198.77 0.0151 0.000 86 90 0.36106 86 92 0.12607 87 92 0.54992 PT63948.100S Sat Sep 4 23:01:51 2021 GINC-BELVIS5 PAULAPLA 04-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.395622 RMSD=6.791e-10 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2097445752 0.5142095102 0.9081091475 0 -1.3942248337 -0.3826896131 1.3288122193 0 0.0255135909 -1.9597963248 -0.7681728956 0 0.8548721728 -1.9742448041 0.314285842 0 2.0452916729 -2.1971861308 -1.5911983755 0 -1.8752944874 -0.4735955057 -0.0196001968 0 -3.4415490644 -0.5071271489 -0.0336484527 0 -1.4342410554 0.7298946636 -0.9398577919 0 -3.8043455888 0.2139653337 -1.3486630575 0 -2.7437829331 1.306884941 -1.524268099 0 -4.1487459224 0.024122342 1.2387847343 0 -1.4194912344 -1.8227978226 -0.6196346489 0 -0.6006088212 1.836810513 -0.2638438986 0 -4.0237233997 1.5318212415 1.4891562887 0 -5.630898314 -0.3806165626 1.2217375534 0 0.8413088416 1.5008526964 0.0385187895 0 0.7548815555 -2.0817073961 -1.8875289136 0 1.753183185 1.2914797367 -1.0026526229 0 1.3105616718 1.4170333674 1.3535310227 0 3.0908420779 1.0019750758 -0.7484571025 0 2.6446254118 1.1216062226 1.632443762 0 2.0515100473 -2.1103389906 -0.2340008053 0 3.5175986671 0.9143552092 0.5720528581 0 -3.7481649102 -1.5559914717 -0.1022211117 0 -0.835985895 0.322727215 -1.7597975128 0 -4.8209102474 0.6125925433 -1.3391487597 0 -3.7462544075 -0.4968053697 -2.1791202488 0 -2.6193652779 1.6086922279 -2.5672926178 0 -3.0286222031 2.2005434479 -0.9641347111 0 -3.6836792893 -0.4906836393 2.0848601077 0 -1.8493040632 -1.9541954077 -1.6124218555 0 -1.7652435344 -2.6324919008 0.0245697035 0 -1.1004447863 2.1599821902 0.65041963 0 -0.6108477406 2.6938086633 -0.9462407957 0 -0.4609499253 -0.6465430369 1.3367005733 0 -4.4923163188 1.7904965457 2.4440146468 0 -2.9831468389 1.8563629245 1.5301915221 0 -4.53056827 2.1081938712 0.7095919938 0 -6.1687613195 0.1033139582 0.4000892686 0 -6.120090514 -0.0843122385 2.1548357148 0 -5.7488872286 -1.4628821859 1.1088644655 0 0.3140123821 -2.0953382154 -2.8716623945 0 1.4150867668 1.3509093276 -2.0316149153 0 0.6247147761 1.5774936762 2.177837869 0 3.784671223 0.8354549614 -1.5626168212 0 2.9926279709 1.0505099822 2.6552867991 0 2.9483176469 -2.1563908279 0.3631074359 Gaussian 16 4-Sep-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_RSR/water/CONF13/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_RSR CONF13 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 2204.7634236013 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 -0.0644054614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.677861 0.000000 5.983885 2.983332 0.000000 5.050737 2.936111 1.363731 0.000000 4.859215 4.863037 2.193907 2.257802 0.000000 7.213472 1.434541 2.526307 3.133247 4.561982 0.000000 8.762130 2.462381 3.830182 4.553321 5.948755 1.566676 0.000000 6.899569 2.527115 3.065093 3.758362 4.593386 1.577907 2.526009 0.000000 9.297150 3.651514 4.441850 5.409434 6.331724 2.441390 1.543003 2.459817 0.000000 8.354843 3.579949 4.348780 5.205421 5.934495 2.487651 2.449380 1.545753 1.533005 0.000000 9.377146 2.785855 5.038676 5.466659 7.163038 2.645721 1.549658 3.551498 2.617162 3.354678 0.000000 7.193217 2.423014 1.459065 2.463305 3.617848 1.545362 2.482557 2.572742 3.219847 3.516678 3.783341 0.000000 6.073134 2.844743 3.880799 4.120291 5.003578 2.649991 3.690254 1.541817 3.751585 2.542181 4.258287 3.766947 0.000000 9.307528 3.256582 5.803727 6.121561 7.760607 3.303602 2.610588 3.639865 3.136573 3.281702 1.533451 4.741571 3.857945 0.000000 10.882032 4.238027 6.200689 6.740055 8.374749 3.956529 2.526905 4.849501 3.208860 4.327083 1.536516 4.817311 5.694537 2.512358 0.000000 4.562114 3.195340 3.645870 3.486048 4.216758 3.358833 4.730757 2.594171 5.016219 3.915713 5.340601 4.073210 1.511098 5.076795 6.843201 0.000000 5.865167 4.224946 1.341565 2.206702 1.329024 3.604581 4.850382 3.687200 5.132937 4.884175 6.184975 2.530314 4.452919 6.877111 7.303385 4.068398 0.000000 4.025292 4.259665 3.689257 3.634040 3.550000 4.153039 5.582043 3.237127 5.671586 4.527143 6.439177 4.462207 2.526571 6.295993 7.891038 1.399782 3.627396 0.000000 4.027048 3.248920 4.189983 3.576094 4.719517 3.950904 5.311235 3.642216 5.908596 4.973085 5.635371 4.673658 2.538639 5.337243 7.171665 1.398743 4.801504 2.400683 0.000000 2.733473 5.133047 4.262478 3.871288 3.469585 5.231735 6.742438 4.537294 6.965976 5.893870 7.570797 5.323443 3.815575 7.476944 9.047761 2.434874 4.032777 1.392034 2.785682 0.000000 2.733757 4.320580 4.702951 3.811174 4.665346 5.069871 6.516913 4.838112 7.162404 6.247728 6.892701 5.500765 3.826091 6.682491 8.420787 2.436468 5.120797 2.786980 1.394559 2.425306 0.000000 4.262290 4.159356 2.100634 1.323285 1.359988 4.259659 5.725743 4.551442 6.398118 6.028022 6.720729 3.504175 4.755483 7.289929 8.008153 3.818319 2.101481 3.500314 3.938479 3.321351 3.779004 0.000000 1.770991 5.136246 4.717161 3.937076 4.065591 5.599978 7.128620 5.180793 7.602010 6.614646 7.746605 5.769487 4.302241 7.621934 9.262507 2.791266 4.760099 2.394803 2.394662 1.390520 1.389052 3.456575 0.000000 9.249359 2.994249 3.853206 4.640729 6.016006 2.164729 1.094912 3.358743 2.165530 3.350681 2.110811 2.400338 4.630803 3.484681 2.584387 5.516101 4.872487 6.259688 6.045561 7.330268 7.144674 5.827598 7.703803 0.000000 6.610995 3.216948 2.633518 3.526599 3.831468 2.177746 3.233761 1.093616 2.998670 2.159567 4.478285 2.498745 2.141431 4.709488 5.689941 2.726763 2.885911 2.866277 3.936748 4.111468 4.925461 4.072530 4.974058 3.841605 0.000000 10.279780 4.455421 5.516432 6.452912 7.423147 3.405534 2.204709 3.412143 1.091970 2.197901 2.728341 4.244818 4.523929 3.078928 2.863684 5.894718 6.216866 6.617615 6.744820 7.943322 8.051315 7.474347 8.560052 2.717265 4.017535 0.000000 9.526965 4.225004 4.284548 5.437855 6.064565 2.857369 2.167026 2.895854 1.094636 2.164966 3.480724 3.099045 4.359946 4.201020 3.889886 5.473052 4.780917 5.901343 6.458622 7.144160 7.615157 6.324639 7.894548 2.331392 3.052397 1.758181 0.000000 8.635466 4.543809 4.792320 5.762921 6.098893 3.373470 3.401769 2.196668 2.198750 1.092917 4.397282 4.124099 3.071366 4.293356 5.232918 4.333376 5.046451 4.654879 5.554630 6.023515 6.751640 6.410345 6.928197 4.167252 2.342263 2.710600 2.419437 0.000000 8.615086 3.821250 5.164743 5.843350 6.743726 3.061589 2.892714 2.169205 2.167049 1.092478 3.293075 4.346868 2.553029 2.730577 4.267583 4.058478 5.788370 4.867601 4.981363 6.239465 6.331829 6.702578 6.845959 3.920739 2.994483 2.423741 3.044154 1.757241 0.000000 9.027045 2.413477 4.904712 5.092577 7.017597 2.774761 2.132364 3.962159 3.507160 4.140104 1.094146 3.770327 4.520947 2.135654 2.132782 5.350631 6.165392 6.501409 5.395986 7.493321 6.546113 6.394748 7.491403 2.433591 4.853080 3.772844 4.264444 5.213700 4.119244 0.000000 7.891531 3.365648 2.056144 3.320418 3.902226 2.174841 2.668666 2.798028 2.931327 3.382678 4.162998 1.089785 4.213031 5.147834 4.980870 4.679996 2.621779 4.887140 5.490611 5.821548 6.339173 4.140142 6.465613 2.458647 2.496580 3.936181 2.458364 3.768148 4.367256 4.379120 0.000000 7.702781 2.626845 2.070693 2.717026 4.161776 2.162151 2.707502 3.513592 3.761120 4.344552 3.770013 1.090939 4.627550 4.958553 4.631138 4.886599 3.210999 5.369550 5.255984 6.114613 6.010446 3.860973 6.386571 2.259847 3.575025 4.661266 3.652644 5.043304 5.092337 3.537306 1.773949 0.000000 6.526367 2.647962 4.500307 4.585639 5.822837 2.825783 3.614165 2.164614 3.885150 2.856152 3.768317 4.192537 1.090942 3.105418 5.225520 2.139926 5.279711 3.410299 2.619025 4.567792 4.008509 5.380768 4.783728 4.624430 3.042136 4.493847 4.697353 3.600654 2.515214 3.969477 4.754755 4.878673 0.000000 6.486028 3.905687 4.700288 5.052523 5.602935 3.534111 4.369403 2.129548 4.063249 2.609039 4.941486 4.600034 1.095544 4.350758 6.273207 2.121710 5.055373 2.749246 3.257441 4.074792 4.440669 5.538526 4.745075 5.349386 2.516861 4.712798 4.640128 2.799898 2.467643 5.363847 4.856080 5.535755 1.753283 0.000000 5.804120 0.969888 2.528196 2.130613 4.154315 1.967189 3.283484 2.832771 4.373779 4.148777 3.749562 2.475808 2.957751 4.178740 5.178059 2.827094 3.732774 3.759108 2.719721 4.436296 3.585863 3.304884 4.341652 3.701807 3.266257 5.268287 4.814213 4.998600 4.471318 3.312102 3.512094 2.714196 2.959142 4.048733 0.000000 9.905448 3.945198 6.692805 6.877605 8.655916 4.247860 3.538644 4.682659 4.164512 4.363315 2.165802 5.646600 4.741311 1.094645 2.739354 5.858145 7.828749 7.150860 5.916251 8.265466 7.214014 8.075268 8.272279 4.270370 5.761522 3.975897 5.211692 5.352962 3.731758 2.446767 6.120695 5.731794 3.854646 5.232170 4.839134 0.000000 8.325373 2.752923 5.375648 5.557191 7.173530 3.009634 2.870856 3.125569 3.414622 3.112707 2.191037 4.539052 2.982521 1.090784 3.479915 4.120429 6.415767 5.400668 4.319740 6.543360 5.676455 6.647922 6.638155 3.859299 4.217389 3.627320 4.458557 4.121050 2.518371 2.511380 5.067738 4.888763 2.100179 3.530132 3.558575 1.765504 0.000000 9.871874 4.052726 6.284124 6.769456 8.189742 3.774631 2.928869 3.769302 2.889968 2.970661 2.183847 5.186361 4.057808 1.093992 2.768970 5.447593 7.227468 6.563866 5.917023 7.838082 7.301261 7.874652 8.137393 3.833725 4.789125 2.553128 3.968101 3.826248 2.250718 3.059861 5.392952 5.530857 3.431025 4.295222 4.954153 1.763694 1.769552 0.000000 11.397250 4.888243 6.632519 7.324960 8.759463 4.352335 2.828154 4.960216 2.942931 4.108797 2.188640 5.225448 5.869424 2.797836 1.094802 7.157159 7.612118 8.132443 7.653443 9.373740 8.957198 8.536697 9.721776 2.977398 5.757755 2.258543 3.589012 4.865155 4.014966 3.060542 5.190497 5.197751 5.475434 6.278031 5.832550 3.136030 3.807683 2.607491 0.000000 11.413927 4.806782 7.059028 7.457183 9.228785 4.785186 3.484655 5.674262 4.210243 5.183694 2.176490 5.728495 6.324982 2.729427 1.094430 7.446652 8.221651 8.593659 7.623039 9.718560 8.862696 8.751364 9.817718 3.589732 6.588763 3.792291 4.958671 6.117176 4.950325 2.471059 5.994023 5.476855 5.700611 6.905533 5.745548 2.499636 3.741232 3.069592 1.765420 0.000000 11.137361 4.492024 6.092118 6.671018 8.281230 4.154135 2.746382 5.255636 3.554223 4.861651 2.188267 4.675566 6.267142 3.476933 1.094514 7.304796 7.187512 8.265959 7.628210 9.363011 8.797998 7.941580 9.581607 2.340574 5.962736 3.340884 3.969217 5.722116 5.011772 2.482503 4.780537 4.291049 5.911289 6.921054 5.355427 3.734444 4.340993 3.794246 1.769640 1.769831 0.000000 6.713018 4.847187 2.127504 3.233799 2.155757 3.944284 4.967996 3.843202 4.961178 4.768722 6.426827 2.854985 4.806146 7.140657 7.418771 4.656156 1.078457 4.127341 5.584096 4.670346 6.005619 3.158541 5.583941 4.945906 2.899272 6.004075 4.418222 4.734679 5.767709 6.566854 2.507099 3.605551 5.702061 5.243905 4.517731 8.152112 6.772261 7.346089 7.587146 8.408780 7.280340 0.000000 4.872522 4.710633 3.806307 4.107766 3.630442 4.266571 5.570555 3.113882 5.385308 4.189933 6.588787 4.483407 2.724728 6.481452 7.951628 2.153406 3.498498 1.084714 3.387405 2.139253 3.871650 3.951796 3.374940 6.231517 2.489653 6.317617 5.484091 4.078015 4.648434 6.806926 4.664299 5.496352 3.765077 2.661922 4.342220 7.424413 5.682113 6.590790 8.061292 8.738714 8.312795 3.714117 0.000000 4.874965 2.939265 4.642245 4.017542 5.520134 3.909699 5.076497 3.831155 5.823401 5.012544 5.106928 4.854546 2.744171 4.699398 6.624275 2.151621 5.471188 3.386852 1.084258 3.869911 2.141338 4.631719 3.374474 5.842900 4.383270 6.554011 6.510850 5.748156 4.858709 4.779986 5.741051 5.298343 2.376652 3.540147 2.613909 5.128375 3.676123 5.386495 7.175299 6.946548 7.142086 6.251694 4.289000 0.000000 2.870282 6.055180 4.751404 4.472236 3.496165 6.010801 7.507232 5.256997 7.617428 6.545566 8.452527 5.919361 4.681902 8.412447 9.893655 3.416105 4.218416 2.156029 3.868252 1.082582 3.404409 3.666984 2.152758 8.037126 4.653197 8.611367 7.672668 6.528319 6.974426 8.416590 6.286995 6.734046 5.524153 4.811859 5.350482 9.245200 7.510731 8.713553 10.171483 10.619309 10.164050 4.727433 2.469936 4.952469 0.000000 2.873300 4.801882 5.439282 4.381715 5.429329 5.759738 7.145295 5.711832 7.932860 7.102170 7.352494 6.200629 4.695843 7.128864 8.858239 3.417376 5.954450 3.869730 2.158299 3.405506 1.082760 4.384593 2.152672 7.735373 5.889051 8.786277 8.436718 7.686441 7.118865 6.875590 7.119403 6.566774 4.690806 5.353174 4.067660 7.524401 6.133932 7.842379 9.482307 9.196734 9.226194 6.900617 4.954384 2.472384 4.297010 0.000000 3.541636 4.789183 3.140259 2.101922 2.153237 5.123036 6.611194 5.406957 7.358479 6.925061 7.475945 4.489412 5.378997 7.967449 8.803043 4.233234 3.143581 3.896339 4.053707 3.351293 3.528273 1.078389 3.130051 6.739428 4.997370 8.421748 7.350812 7.332270 7.514536 7.051411 5.192376 4.749625 5.925040 6.156824 3.853651 8.675894 7.255794 8.616291 9.393017 9.473111 8.756625 4.172173 4.515157 4.757549 3.655002 3.942114 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4923116 0.1476619 0.1336959 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= 1.12D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.72D-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= 1233 1233 1233 1233 1233 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40181150988 -1400.45978914629 -0.057977636406 -1400.45975414632 0.000034999967 -1400.46006135895 -0.000307212626 -1400.46008772671 -0.000026367760 -1400.46009130577 -0.000003579063 -1400.46009162400 -0.000000318233 -1400.46009164701 -0.000000023004 -1400.46009165106 -0.000000004056 -1400.46009165156 -0.000000000493 -1400.46009165124 0.000000000316 -1400.46009165152 -0.000000000282 -1400.46009165 12 1.394835827531e+03 -7.688541534966e+03 2.688539821478e+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. PT55957.600S Sat Sep 4 23:40:53 2021 GINC-BELVIS5 PAULAPLA 04-Sep-2021 0 Single Point ipconazole_RSR CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4600917 RMSD=3.319e-09 Dipole=-2.5002536,0.1551073,-1.4851672 Quadrupole=-9.6994011,1.6165708,8.0828304,4.0661246,6.6953388,0.8061459 PG=C01 [X(C18H24Cl1N3O1)] 0 5.2097445752 0.5142095102 0.9081091475 0 -1.3942248337 -0.3826896131 1.3288122193 0 0.0255135909 -1.9597963248 -0.7681728956 0 0.8548721728 -1.9742448041 0.314285842 0 2.0452916729 -2.1971861308 -1.5911983755 0 -1.8752944874 -0.4735955057 -0.0196001968 0 -3.4415490644 -0.5071271489 -0.0336484527 0 -1.4342410554 0.7298946636 -0.9398577919 0 -3.8043455888 0.2139653337 -1.3486630575 0 -2.7437829331 1.306884941 -1.524268099 0 -4.1487459224 0.024122342 1.2387847343 0 -1.4194912344 -1.8227978226 -0.6196346489 0 -0.6006088212 1.836810513 -0.2638438986 0 -4.0237233997 1.5318212415 1.4891562887 0 -5.630898314 -0.3806165626 1.2217375534 0 0.8413088416 1.5008526964 0.0385187895 0 0.7548815555 -2.0817073961 -1.8875289136 0 1.753183185 1.2914797367 -1.0026526229 0 1.3105616718 1.4170333674 1.3535310227 0 3.0908420779 1.0019750758 -0.7484571025 0 2.6446254118 1.1216062226 1.632443762 0 2.0515100473 -2.1103389906 -0.2340008053 0 3.5175986671 0.9143552092 0.5720528581 0 -3.7481649102 -1.5559914717 -0.1022211117 0 -0.835985895 0.322727215 -1.7597975128 0 -4.8209102474 0.6125925433 -1.3391487597 0 -3.7462544075 -0.4968053697 -2.1791202488 0 -2.6193652779 1.6086922279 -2.5672926178 0 -3.0286222031 2.2005434479 -0.9641347111 0 -3.6836792893 -0.4906836393 2.0848601077 0 -1.8493040632 -1.9541954077 -1.6124218555 0 -1.7652435344 -2.6324919008 0.0245697035 0 -1.1004447863 2.1599821902 0.65041963 0 -0.6108477406 2.6938086633 -0.9462407957 0 -0.4609499253 -0.6465430369 1.3367005733 0 -4.4923163188 1.7904965457 2.4440146468 0 -2.9831468389 1.8563629245 1.5301915221 0 -4.53056827 2.1081938712 0.7095919938 0 -6.1687613195 0.1033139582 0.4000892686 0 -6.120090514 -0.0843122385 2.1548357148 0 -5.7488872286 -1.4628821859 1.1088644655 0 0.3140123821 -2.0953382154 -2.8716623945 0 1.4150867668 1.3509093276 -2.0316149153 0 0.6247147761 1.5774936762 2.177837869 0 3.784671223 0.8354549614 -1.5626168212 0 2.9926279709 1.0505099822 2.6552867991 0 2.9483176469 -2.1563908279 0.3631074359