Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization ipconazole_RRR CONF34 water EM64L-G16RevC.01 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615829/Gau-16908.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615829/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF34/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ipconazole_RRR CONF34 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 1.7348 1.4101 0.9631 1.3373 1.4503 1.3335 1.3073 1.3129 1.3451 1.5777 1.5504 1.5334 1.5332 1.5326 1.0986 1.5203 1.5278 1.1003 1.5204 1.0951 1.09 1.0955 1.0904 1.5274 1.5265 1.0965 1.0882 1.0917 1.5028 1.0908 1.0935 1.0931 1.0916 1.0901 1.0932 1.0918 1.0882 1.3918 1.393 1.0763 1.3876 1.0832 1.3865 1.0836 1.3851 1.0815 1.3862 1.0815 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 108.8072 121.3281 109.3798 129.2857 102.6297 102.0027 115.1416 110.4752 105.888 104.2033 105.7227 115.637 105.3144 116.113 107.1212 114.7773 106.5803 106.3474 104.4435 117.6747 105.1388 115.5256 106.0764 106.9897 104.1232 110.6731 112.2823 109.3493 113.281 107.1466 102.0184 110.7125 112.8395 110.8866 113.1492 107.2621 110.4564 112.3776 108.9381 108.9281 107.3446 108.6529 116.819 106.5481 107.8649 109.8969 108.5224 106.7353 111.3439 110.1829 109.8406 109.1644 109.0321 107.1759 111.1404 110.585 112.5918 107.3956 107.711 107.1833 110.7491 110.6654 112.8254 107.1837 107.9066 107.2735 121.1903 120.6717 118.1198 110.6713 123.5319 125.7823 121.4174 119.749 118.8335 121.4105 119.7544 118.8342 119.0452 120.2248 120.7298 119.0463 120.2742 120.6789 115.3127 121.4555 123.2303 119.5293 119.5096 120.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -65.6522 52.0297 177.9364 -179.7682 -0.6078 -118.2397 4.9929 119.2844 62.7837 -173.9838 -59.6923 0.5291 -178.1606 179.6025 0.9128 0.5166 -179.9166 -0.1966 178.4569 -0.214 -179.7722 119.8484 -8.3325 -126.9518 -1.3083 -129.4892 111.8915 -123.6461 108.173 -10.4463 -149.4502 80.9412 -37.9859 -25.2342 -154.8428 86.2301 90.3296 -39.2791 -158.2062 -52.0227 -173.5152 70.1115 -174.6403 63.8672 -52.5061 70.6616 -50.8309 -167.2043 27.3618 -90.0323 150.2877 156.3395 38.9453 -80.7347 -86.2168 156.3891 36.7091 171.3478 -66.7827 53.6776 47.9657 169.8352 -69.7045 -69.6102 52.2593 172.7196 42.4962 -75.5507 164.2181 173.3765 55.3295 -64.9016 -68.2902 173.6628 53.4317 -170.8245 67.9 -49.9472 64.9434 -56.3321 -174.1793 -52.8817 -174.1572 67.9956 -43.3053 74.6172 -164.8137 75.0013 -167.0762 -46.5071 -165.5753 -47.6527 72.9164 58.5126 177.6976 -62.4293 -65.3689 53.816 173.6892 177.1584 -63.6567 56.2164 -60.5251 -179.2462 60.551 62.2095 -56.5116 -176.7144 178.85 60.1289 -60.0739 -98.0609 80.3541 23.8072 -157.7778 140.5891 -40.9959 178.4337 -1.6805 -0.0205 179.8653 -178.496 1.8446 -0.0334 -179.6928 0.0195 179.8457 -179.8673 -0.0411 0.0868 -179.6398 179.7493 0.0227 179.828 0.0354 0.0028 -179.7898 -179.8802 -0.0876 -0.1548 179.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2101.1524497440 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= 1.01D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 5.73D-07 NBFU= 656 Berny optimization. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00402 0.00405 0.00430 0.00480 0.00510 0.00674 0.00689 0.00882 0.01556 0.01596 0.01745 0.02076 0.02192 0.02222 0.02227 0.02249 0.02268 0.02269 0.02274 0.02280 0.02409 0.02637 0.02664 0.02767 0.03404 0.03702 0.03956 0.04070 0.04261 0.04282 0.04424 0.04887 0.05081 0.05246 0.05280 0.05348 0.05423 0.05433 0.05470 0.05560 0.05640 0.05669 0.05711 0.05961 0.06285 0.06407 0.06789 0.07008 0.07176 0.08138 0.09292 0.09965 0.10124 0.11025 0.12807 0.13283 0.14934 0.15419 0.15825 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16014 0.16027 0.16341 0.17210 0.17501 0.17984 0.18365 0.19742 0.20846 0.22001 0.22071 0.23186 0.23548 0.23883 0.23925 0.24633 0.24992 0.25001 0.27404 0.27724 0.28608 0.28824 0.29252 0.29525 0.29686 0.30026 0.30357 0.31485 0.33064 0.33652 0.33930 0.34118 0.34212 0.34250 0.34323 0.34455 0.34521 0.34608 0.34622 0.34636 0.34773 0.34775 0.34831 0.35008 0.35211 0.35377 0.35581 0.35668 0.35813 0.35832 0.36195 0.36526 0.38441 0.39769 0.41291 0.43105 0.43358 0.47052 0.47515 0.48014 0.49207 0.50690 0.53504 0.54791 0.55750 0.60151 0.63537 -1.73800885e-07 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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0.00003 0.00004 0.00011 0.00009 0.00010 0.00006 0.00004 0.00005 -0.00009 -0.00010 -0.00012 -0.00006 -0.00008 -0.00010 0.00001 -0.00000 -0.00003 -0.00041 -0.00035 -0.00044 -0.00038 -0.00042 -0.00036 0.00006 0.00005 0.00000 -0.00000 -0.00006 -0.00007 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00002 3.34748 2.71648 1.82345 2.57580 2.77040 2.53778 2.49621 2.51247 2.57259 3.00206 2.94500 2.90875 2.91547 2.91198 2.07346 2.89087 2.90266 2.07668 2.88914 2.07212 2.06246 2.07290 2.06336 2.90359 2.90185 2.07328 2.05569 2.06060 2.85431 2.06146 2.06705 2.07111 2.06807 2.06403 2.07102 2.06850 2.06054 2.64275 2.64588 2.03282 2.63607 2.04968 2.63296 2.05039 2.62642 2.04623 2.62920 2.04629 2.03885 1.88916 2.11378 1.90671 2.26269 1.79560 1.79089 1.99567 1.91725 1.84570 1.82456 1.85850 2.02676 1.83286 2.02339 1.86435 2.00605 1.86606 1.86132 1.82344 2.05118 1.82319 2.01707 1.86070 1.87112 1.81843 1.92152 1.95735 1.90895 1.98024 1.87707 1.78381 1.92085 1.96337 1.93339 1.98140 1.88056 1.93409 1.95897 1.88685 1.90668 1.88060 1.89452 2.03720 1.85248 1.87955 1.90723 1.89342 1.88919 1.94992 1.91404 1.90945 1.90839 1.90426 1.87629 1.93146 1.92580 1.96075 1.88011 1.88385 1.87909 1.92528 1.92929 1.95862 1.87900 1.88625 1.88286 2.11543 2.10336 2.06394 1.92912 2.14608 2.20797 2.11837 2.08697 2.07784 2.11860 2.08665 2.07794 2.07234 2.10634 2.10451 2.07218 2.10718 2.10382 2.00241 2.12518 2.15557 2.08176 2.08049 2.12094 -1.13370 0.91091 3.11058 3.13126 -0.00764 -2.12300 0.00693 2.02705 1.01528 -3.13798 -1.11785 0.00657 -3.12983 -3.13202 0.01477 0.00646 3.14110 -0.00244 3.13373 -0.00272 -3.13722 2.05554 -0.17872 -2.24988 -0.04160 -2.27585 1.93616 -2.19613 1.85280 -0.21837 -2.56933 1.45223 -0.61795 -0.42051 -2.68213 1.53088 1.62119 -0.64043 -2.71060 -0.95687 -3.05794 1.16902 -3.08639 1.09573 -0.96050 1.17404 -0.92703 -2.98326 0.48909 -1.55617 2.63776 2.73379 0.68853 -1.40073 -1.48747 2.75046 0.66120 2.98493 -1.16128 0.92770 0.83917 2.97614 -1.21807 -1.22542 0.91155 3.00053 0.72850 -1.32626 2.85975 3.01031 0.95555 -1.14162 -1.19576 3.03266 0.93550 -2.97944 1.18492 -0.86896 1.13639 -0.98243 -3.03631 -0.93497 -3.05379 1.17551 -0.75671 1.28908 -2.87560 1.29723 -2.94016 -0.82165 -2.89038 -0.84459 1.27392 1.01922 3.09843 -1.08778 -1.14790 0.93130 3.02828 3.08026 -1.12372 0.97326 -1.07129 3.13577 1.03300 1.08114 -0.99498 -3.09775 3.12740 1.05127 -1.05149 -1.75036 1.35807 0.37173 -2.80303 2.41933 -0.75543 3.10920 -0.03102 0.00005 -3.14018 -3.10938 0.03326 0.00001 -3.14054 -0.00114 3.14002 3.13909 -0.00293 0.00103 -3.13742 3.14158 0.00313 3.14099 0.00224 -0.00018 -3.13893 -3.14093 -0.00218 -0.00247 3.13628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001112 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.171194e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4376 0.9649 1.3631 1.466 1.3429 1.3209 1.3295 1.3613 1.5886 1.5584 1.5393 1.5428 1.541 1.0972 1.5298 1.536 1.0989 1.5289 1.0965 1.0914 1.0969 1.0919 1.5365 1.5356 1.0971 1.0878 1.0904 1.5104 1.0909 1.0938 1.096 1.0944 1.0922 1.0959 1.0946 1.0904 1.3985 1.4001 1.0757 1.395 1.0846 1.3933 1.085 1.3898 1.0828 1.3913 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.235 121.1059 109.2438 129.6501 102.8812 102.6094 114.3415 109.8469 105.748 104.542 106.4874 116.1277 105.0146 115.9371 106.8191 114.9364 106.9143 106.6454 104.4738 117.5236 104.4675 115.5691 106.6093 107.2044 104.1887 110.0941 112.1488 109.3772 113.4595 107.5454 102.2028 110.0579 112.4924 110.7768 113.5268 107.7459 110.8121 112.2456 108.111 109.2428 107.7482 108.5474 116.724 106.1389 107.6914 109.2805 108.4867 108.2338 111.7218 109.6676 109.4025 109.3433 109.1061 107.5024 110.6656 110.3426 112.3425 107.7214 107.9362 107.6621 110.3117 110.5401 112.2216 107.6574 108.0744 107.8785 121.2039 120.5129 118.2568 110.533 122.9654 126.5008 121.3731 119.5745 119.0523 121.3861 119.5562 119.0577 118.7337 120.6838 120.5825 118.7246 120.7321 120.5431 114.731 121.7646 123.5033 119.2734 119.2008 121.5255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -64.9467 52.2006 178.2317 179.423 -0.4109 -121.6279 0.4139 116.1486 58.1683 -179.7898 -64.0552 0.3647 -179.3272 -179.4505 0.8575 0.3367 179.9711 -0.148 179.5306 -0.1286 -179.7559 117.7774 -10.2372 -128.9089 -2.3759 -130.3906 110.9377 -125.8275 106.1578 -12.5138 -147.2166 83.2042 -35.4095 -24.1006 -153.6799 87.7064 92.8873 -36.692 -155.3057 -54.8339 -175.2199 66.9741 -176.8444 62.7696 -55.0365 67.2535 -53.1325 -170.9385 28.0184 -89.1689 151.1291 156.6354 39.4481 -80.2539 -85.2282 157.5845 37.8825 171.0256 -66.5353 53.158 48.0801 170.5191 -69.7875 -70.2074 52.2316 171.925 41.7437 -75.9874 163.8556 172.4802 54.7491 -65.4079 -68.5146 173.7543 53.5973 -170.7218 67.8772 -49.8 65.101 -56.3 -173.9773 -53.5758 -174.9767 67.346 -43.3554 73.861 -164.7577 74.3274 -168.4562 -47.0749 -165.6071 -48.3907 72.9907 58.3944 177.525 -62.3274 -65.776 53.3546 173.5022 176.4829 -64.3864 55.7611 -61.3755 179.6723 59.1939 61.9484 -57.0038 -177.4822 179.186 60.2338 -60.2446 -100.2645 77.8319 21.3239 -160.5796 138.6414 -43.2621 178.1406 -1.7806 0.0023 -179.9188 -178.1506 1.9096 0.001 -179.9388 -0.0662 179.91 179.8553 -0.1684 0.0595 -179.761 179.9997 0.1792 179.9674 0.1296 -0.0088 -179.8466 -179.9643 -0.1264 -0.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0579016699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.681566 0.000000 9.015713 2.824615 0.000000 8.803562 4.045105 1.337328 0.000000 9.629691 4.119002 2.176656 2.240981 0.000000 8.242677 1.410120 2.541900 3.564824 4.404543 0.000000 8.924757 2.523465 3.838593 4.804870 5.841563 1.577678 0.000000 6.709271 2.433443 3.256053 3.861775 4.907870 1.550388 2.468420 0.000000 7.929633 3.515793 4.798386 5.530274 6.791085 2.473398 1.533249 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1.090434 4.135060 4.534129 2.857725 5.619452 2.872943 6.416382 6.462542 7.781496 7.818569 4.058520 8.378416 2.359289 4.250476 4.734476 4.599026 3.982899 5.205718 3.873430 1.764861 0.000000 6.527132 3.853232 2.748229 2.586058 4.013853 2.962731 4.101231 2.162708 4.118728 2.820947 5.504759 2.877260 1.090877 6.610834 6.083128 2.136108 3.631749 2.633861 3.395072 4.019319 4.558661 3.405883 4.784217 4.257336 3.044768 4.719973 4.853865 2.602014 3.256460 5.676484 2.653149 3.962529 0.000000 6.523477 3.018338 2.662497 3.000370 3.307547 2.827695 4.307871 2.161530 4.530897 3.514616 5.394742 3.123039 1.093845 6.708370 5.898753 2.135298 2.881558 3.328487 2.713049 4.508506 4.069418 3.306489 4.781329 4.792528 2.506058 4.810031 5.501835 3.785067 3.925893 5.258671 3.498681 4.106184 1.761885 0.000000 8.428348 0.964926 3.762407 4.975985 4.939702 1.966182 2.746635 2.547242 3.423288 3.668325 2.863542 3.225332 3.538165 4.249434 3.446201 4.508948 3.762659 5.739447 4.586713 6.791073 5.837626 5.496981 6.812080 3.694129 2.127017 3.238861 4.454771 4.416328 4.333719 2.267039 4.071500 3.534525 4.289223 3.331822 0.000000 11.219292 4.931093 6.300265 7.254427 8.342783 4.312932 2.771840 5.180872 3.225560 4.629756 2.179608 4.859842 6.610548 1.095990 2.799182 7.588419 7.077754 8.142086 8.229964 9.207444 9.284866 8.363945 9.716085 2.612620 5.416538 3.551596 2.865730 4.815537 5.380977 3.062665 4.899317 4.500267 6.732493 7.079633 4.981043 0.000000 11.672360 4.939243 6.937523 8.083578 8.754063 4.811082 3.486358 5.733454 4.011980 5.491557 2.174322 5.619614 7.226186 1.094386 2.692607 8.162014 7.430596 8.922211 8.538526 9.926787 9.578639 9.035275 10.210570 3.775415 5.658983 3.881608 3.959502 5.955153 6.170782 2.507306 5.958323 5.202470 7.571992 7.523429 4.761165 1.768916 0.000000 10.206508 4.732616 6.676237 7.687572 8.612618 4.269598 2.826651 4.759442 2.668691 4.193730 2.197691 5.307073 6.288624 1.092249 3.474745 7.007538 7.340632 7.616718 7.408893 8.513524 8.325151 8.727038 8.822481 3.267297 4.664832 2.433489 2.471858 4.740841 4.692460 2.480153 5.458075 5.220144 6.659341 6.789220 4.445426 1.769608 1.765228 0.000000 11.763569 3.860780 4.775136 5.858655 6.574770 3.620429 2.816561 5.052852 4.202569 5.175569 2.174279 3.577509 6.207053 2.761622 1.095944 7.529173 5.322712 8.314045 8.205375 9.577116 9.480564 6.779481 10.085246 2.500387 5.438914 4.689673 4.400173 5.236481 6.195326 3.066993 3.970133 2.741453 6.238621 6.325792 4.307032 2.607493 3.034672 3.794693 0.000000 12.099296 3.898624 5.646861 6.906054 7.160432 4.203786 3.503410 5.577219 4.761697 5.894236 2.176170 4.603360 6.828877 2.724192 1.094613 8.051768 5.858062 9.014815 8.451349 10.191524 9.690090 7.649414 10.477375 3.704203 5.624778 4.854812 5.101844 6.249702 6.808762 2.494123 5.249422 3.878825 7.117332 6.807529 4.046000 3.133803 2.451007 3.713367 1.768340 0.000000 11.088546 2.525388 3.931069 5.220042 5.399077 2.909455 2.825982 4.424645 4.315499 5.051793 2.193960 3.056426 5.448698 3.474626 1.090393 6.794276 4.099262 7.806513 7.274107 9.059474 8.598718 5.897337 9.391094 3.031296 4.631528 4.597632 4.907241 5.323361 6.051005 2.516870 3.877822 2.334850 5.677518 5.301905 3.017746 3.809324 3.705949 4.345171 1.769621 1.766346 0.000000 9.742051 2.461758 2.129010 3.232046 2.150893 3.230464 4.572464 4.119819 5.700816 5.465417 4.940562 2.872677 4.088240 6.467760 4.545829 5.407171 1.075722 6.573580 5.769794 7.807215 7.135059 3.153996 8.029362 4.890777 4.385011 6.006956 6.628451 5.662561 6.303772 4.858703 3.866818 2.978188 4.318376 3.306294 3.229765 6.839768 6.945337 7.019360 4.999749 5.231082 3.528813 0.000000 4.877375 5.887419 5.138163 4.737658 6.217719 4.890533 5.598791 3.601683 4.950475 3.427618 7.073389 5.083641 2.738853 7.856556 7.964640 2.151643 6.004872 1.084650 3.388290 2.142875 3.872820 5.451808 3.376775 5.749897 4.195647 5.437744 5.409932 3.146400 3.105710 7.219303 4.587723 6.140339 2.406956 3.633686 6.065006 7.926323 8.898139 7.608351 8.084635 8.982130 7.759178 6.673146 0.000000 4.876491 4.260534 5.137242 5.552377 5.500863 4.383671 5.513109 3.240050 5.207146 4.294675 6.354109 5.314021 2.726044 7.470074 7.219426 2.153241 5.116350 3.388254 1.085026 3.872913 2.141770 5.713359 3.377189 6.316781 2.675364 4.971944 6.194530 5.000360 4.129655 5.846956 5.701081 6.225436 3.739134 2.560386 3.940684 8.087532 8.199301 7.233846 7.883863 7.944010 6.772268 5.176662 4.289336 0.000000 2.873172 7.799713 7.440297 7.058506 8.234957 6.973012 7.593517 5.487430 6.640272 5.225870 8.961705 7.424561 4.692449 9.606547 10.039419 3.416941 8.128435 2.158712 3.870719 1.082814 3.406768 7.567346 2.153024 7.899280 5.692770 6.835222 7.027265 5.215072 4.462196 8.934577 7.011069 8.490225 4.708032 5.437708 7.750847 9.779782 10.617958 9.140443 10.268532 10.986845 9.881145 8.712935 2.474304 4.955715 0.000000 2.872227 6.654636 7.439194 7.630036 7.706421 6.626167 7.530010 5.256247 6.833829 5.832317 8.403930 7.584041 4.684580 9.292054 9.457347 3.417666 7.494103 3.871030 2.157765 3.406298 1.082846 7.757877 2.153956 8.321463 4.683544 6.469682 7.648659 6.506072 5.228105 7.864479 7.786406 8.551626 5.510608 4.785625 6.226474 9.910777 10.037879 8.830125 10.110409 10.153431 9.124479 7.624733 4.955646 2.473741 4.298563 0.000000 9.313218 5.748270 3.138977 2.099839 2.153796 5.520256 6.888218 5.621744 7.572391 6.599888 7.947273 4.490954 4.550320 9.298183 7.770328 5.475855 3.142773 5.963589 6.295314 7.106602 7.388901 1.078920 7.730740 6.784327 6.347277 8.219199 8.304634 6.229117 7.209354 8.167109 4.571403 5.052786 3.976326 4.031599 6.518676 9.330438 10.070378 9.710398 7.780985 8.708183 6.959639 4.167595 5.695862 6.298926 7.677341 8.135377 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300662 0.1286313 0.1013849 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= 669 669 669 669 669 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 2088.9215227990 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 -0.0577151491 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 2086.1912482555 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 -0.0575791172 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 2091.8930356432 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 -0.0581384980 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 2088.5840878044 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 -0.0578364370 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 2089.0176325965 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 -0.0578089830 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 2089.4097874939 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 -0.0578506056 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 2089.4457759752 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 -0.0578569454 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 2089.3622219325 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 -0.0578550793 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 2089.3150135382 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 -0.0578524348 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= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.29D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 669 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74606264933 -1400.01530966691 -0.269247017572 -1400.36314200520 -0.347832338291 -1400.37762000704 -0.014478001847 -1400.38815706424 -0.010537057198 -1400.38848076867 -0.000323704428 -1400.38852798899 -0.000047220320 -1400.38853083960 -0.000002850611 -1400.38853103420 -0.000000194603 -1400.38853106931 -0.000000035107 -1400.38853107119 -0.000000001877 -1400.38853107149 -0.000000000302 -1400.38853107170 -0.000000000211 -1400.38853107163 0.000000000067 -1400.38853107160 0.000000000034 -1400.38853107 15 1.395742650517e+03 -7.480869530338e+03 2.583636227668e+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. 1.33450716e+00 -2.31484968e+00 -1.99203147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015564435 0.000456695 -0.001056800 -0.004550773 0.000598251 -0.013979541 -0.002265213 -0.011403259 -0.001743240 0.007012409 0.004288740 0.016368266 -0.003059307 0.011184451 -0.010391651 0.002890177 0.000501150 0.011123064 -0.002265711 -0.002474409 0.002246909 0.002464581 0.000620768 -0.002043981 0.002327559 -0.003912098 0.002050826 0.004024604 -0.000712848 0.003912181 0.000063770 -0.001194547 -0.001218752 -0.004314805 -0.005018951 0.006162205 -0.001839776 0.003613166 0.000113262 0.000737132 -0.004869393 0.001040059 -0.004398140 0.001279394 -0.001911229 -0.002185072 0.001395690 -0.000070039 -0.005895999 -0.011127596 -0.010575991 -0.001779257 0.000778733 0.004634199 -0.002308295 -0.000662228 -0.004323468 0.002054797 0.000806402 0.004672915 0.001527111 -0.000727068 -0.004925406 0.003205597 0.017709851 0.003205791 -0.007889801 -0.000389545 0.000557346 0.000112954 0.000136123 -0.000815953 -0.001634009 0.000228795 -0.000584714 -0.000007571 -0.000275228 -0.001313606 -0.000268104 -0.000707893 0.000878654 -0.000919786 0.001008966 0.000417046 0.001173942 0.000319185 -0.000330318 0.000879584 0.001279601 -0.000606653 0.001498319 0.000129471 -0.000514098 0.000126298 0.000127171 -0.001800525 -0.000513279 -0.000750603 0.000287136 -0.001129642 -0.000111927 -0.000566438 0.000948488 -0.001061423 -0.001170890 -0.000728240 0.000800080 0.001845942 -0.001351180 -0.001060286 -0.001250956 0.001488021 -0.000256056 0.000080920 -0.000180820 0.000287950 0.001994709 -0.000705742 -0.001794861 -0.001118048 0.000724170 0.001939880 -0.000290962 0.000832325 -0.001277168 0.000878805 -0.000869600 -0.000000072 0.000787174 -0.000998782 -0.000241711 -0.000663917 0.001197469 0.000116348 0.000570927 0.001094792 -0.000075453 -0.000733250 0.000110369 0.000497763 0.000172090 0.017709851 0.004109107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39206432893 -1400.39209662001 -0.000032291078 -1400.39209670524 -0.000000085233 -1400.39209700003 -0.000000294787 -1400.39209700635 -0.000000006314 -1400.39209701064 -0.000000004293 -1400.39209701094 -0.000000000296 -1400.39209701104 -0.000000000109 -1400.39209701083 0.000000000217 -1400.39209701095 -0.000000000125 -1400.39209701 10 1.395099308784e+03 -7.456672556130e+03 2.571915900256e+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) PT115440.200S Mon Aug 30 20:09:51 2021 1.46128839e+00 -2.30731464e+00 -2.28784708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.392097 2.14E-9 1.899E-5 -12.0883989,-0.3614998,12.4498986,7.3899202,-2.7542791,6.0876843 C01 [X(C18H24Cl1N3O1)] -0.6474016 -2.6174648 0.4910766 -0.000039348 -0.000005564 0.000000715 0.000013854 -0.000012070 0.000054798 0.000037088 0.000044631 0.000030793 -0.000057036 -0.000047678 0.000018471 -0.000045661 -0.000005741 0.000030351 -0.000035306 0.000042150 -0.000075902 -0.000005121 -0.000025821 0.000038332 0.000023500 0.000003631 0.000025603 0.000001088 -0.000010161 -0.000003010 0.000003896 0.000003548 -0.000004622 0.000013565 -0.000014676 -0.000005270 -0.000020708 -0.000027180 0.000013620 -0.000009222 0.000012926 -0.000008265 -0.000000006 -0.000018208 0.000003172 -0.000028456 0.000011184 -0.000001742 0.000005455 -0.000006130 0.000005209 -0.000004420 0.000011859 -0.000017484 0.000016259 -0.000002076 -0.000016437 0.000025486 0.000001323 0.000006809 -0.000019217 -0.000007941 -0.000011394 -0.000029796 -0.000002261 0.000007300 0.000075923 0.000034291 -0.000034756 0.000038075 -0.000000352 0.000002314 0.000001313 -0.000001984 -0.000015757 -0.000012351 -0.000004645 -0.000001869 -0.000003914 0.000012234 -0.000000479 -0.000004474 0.000006800 -0.000005167 -0.000004078 -0.000007110 -0.000012036 -0.000004176 -0.000007282 -0.000005207 -0.000003852 0.000009019 0.000003566 0.000020170 0.000005679 -0.000007142 0.000013150 0.000004686 -0.000018204 0.000004710 -0.000010599 0.000003465 0.000006897 -0.000003896 0.000010047 -0.000001557 0.000007552 -0.000009249 0.000000136 0.000003226 -0.000012427 0.000000587 0.000013906 -0.000001412 -0.000013029 0.000005495 -0.000005023 0.000007037 0.000001341 -0.000006438 0.000004915 0.000011102 0.000003565 0.000002209 0.000000617 0.000004024 0.000009538 -0.000009263 0.000011245 0.000003550 -0.000004424 -0.000003302 0.000000553 0.000000802 0.000003869 0.000007256 -0.000007017 -0.000005344 0.000005182 -0.000000615 0.000002530 0.000000335 -0.000005308 0.000008142 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-DEPAZ06 PAULAPLA Optimization ipconazole_RRR CONF34 water EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RRR CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF34/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4376 0.9649 1.3631 1.466 1.3429 1.3209 1.3295 1.3613 1.5886 1.5584 1.5393 1.5428 1.541 1.0972 1.5298 1.536 1.0989 1.5289 1.0965 1.0914 1.0969 1.0919 1.5365 1.5356 1.0971 1.0878 1.0904 1.5104 1.0909 1.0938 1.096 1.0944 1.0922 1.0959 1.0946 1.0904 1.3985 1.4001 1.0757 1.395 1.0846 1.3933 1.085 1.3898 1.0828 1.3913 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.235 121.1059 109.2438 129.6501 102.8812 102.6094 114.3415 109.8469 105.748 104.542 106.4874 116.1277 105.0146 115.9371 106.8191 114.9364 106.9143 106.6454 104.4738 117.5236 104.4675 115.5691 106.6093 107.2044 104.1887 110.0941 112.1488 109.3772 113.4595 107.5454 102.2028 110.0579 112.4924 110.7768 113.5268 107.7459 110.8121 112.2456 108.111 109.2428 107.7482 108.5474 116.724 106.1389 107.6914 109.2805 108.4867 108.2338 111.7218 109.6676 109.4025 109.3433 109.1061 107.5024 110.6656 110.3426 112.3425 107.7214 107.9362 107.6621 110.3117 110.5401 112.2216 107.6574 108.0744 107.8785 121.2039 120.5129 118.2568 110.533 122.9654 126.5008 121.3731 119.5745 119.0523 121.3861 119.5562 119.0577 118.7337 120.6838 120.5825 118.7246 120.7321 120.5431 114.731 121.7646 123.5033 119.2734 119.2008 121.5255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -64.9467 52.2006 178.2317 179.423 -0.4109 -121.6279 0.4139 116.1486 58.1683 -179.7898 -64.0552 0.3647 -179.3272 -179.4505 0.8575 0.3367 179.9711 -0.148 179.5306 -0.1286 -179.7559 117.7774 -10.2372 -128.9089 -2.3759 -130.3906 110.9377 -125.8275 106.1578 -12.5138 -147.2166 83.2042 -35.4095 -24.1006 -153.6799 87.7064 92.8873 -36.692 -155.3057 -54.8339 -175.2199 66.9741 -176.8444 62.7696 -55.0365 67.2535 -53.1325 -170.9385 28.0184 -89.1689 151.1291 156.6354 39.4481 -80.2539 -85.2282 157.5845 37.8825 171.0256 -66.5353 53.158 48.0801 170.5191 -69.7875 -70.2074 52.2316 171.925 41.7437 -75.9874 163.8556 172.4802 54.7491 -65.4079 -68.5146 173.7543 53.5973 -170.7218 67.8772 -49.8 65.101 -56.3 -173.9773 -53.5758 -174.9767 67.346 -43.3554 73.861 -164.7577 74.3274 -168.4562 -47.0749 -165.6071 -48.3907 72.9907 58.3944 177.525 -62.3274 -65.776 53.3546 173.5022 176.4829 -64.3864 55.7611 -61.3755 179.6723 59.1939 61.9484 -57.0038 -177.4822 179.186 60.2338 -60.2446 -100.2645 77.8319 21.3239 -160.5796 138.6414 -43.2621 178.1406 -1.7806 0.0023 -179.9188 -178.1506 1.9096 0.001 -179.9388 -0.0662 179.91 179.8553 -0.1684 0.0595 -179.761 179.9997 0.1792 179.9674 0.1296 -0.0088 -179.8466 -179.9643 -0.1264 -0.1434 179.6945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00193 0.00256 0.00277 0.00333 0.00366 0.00505 0.00586 0.00656 0.00763 0.00900 0.01625 0.01700 0.01715 0.01743 0.01990 0.02026 0.02222 0.02400 0.02572 0.02649 0.02887 0.02897 0.03422 0.03697 0.03852 0.03924 0.03992 0.04064 0.04114 0.04208 0.04226 0.04358 0.04427 0.04465 0.04540 0.04564 0.04603 0.04721 0.04762 0.04822 0.05231 0.05397 0.05610 0.05798 0.06091 0.06382 0.06719 0.07008 0.07263 0.07550 0.07952 0.08781 0.09202 0.10224 0.10984 0.11096 0.11373 0.11714 0.11771 0.11832 0.11924 0.12097 0.12489 0.12676 0.12775 0.13827 0.13997 0.14898 0.14959 0.15124 0.15988 0.17056 0.17877 0.18101 0.18646 0.18844 0.19234 0.19602 0.19819 0.20173 0.20586 0.21349 0.22417 0.22801 0.24556 0.24796 0.25053 0.25484 0.25882 0.26756 0.27454 0.28454 0.28697 0.29048 0.29331 0.30577 0.31158 0.31524 0.31907 0.32086 0.32375 0.32463 0.32639 0.32653 0.32813 0.33076 0.33175 0.33295 0.33598 0.33789 0.33902 0.34074 0.34166 0.34235 0.34779 0.35165 0.35398 0.35671 0.35988 0.36133 0.36415 0.37143 0.38071 0.40039 0.40838 0.41678 0.42232 0.44783 0.46052 0.46180 0.49293 0.50099 0.51920 0.55357 Angle between quadratic step and forces= 71.83 degrees. 1 2 0.00075762 0.00000034 0.00000021 0.00000001 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 3.34771 2.71665 1.82345 2.57588 2.77040 2.53773 2.49614 2.51247 2.57258 3.00197 2.94492 2.90877 2.91550 2.91199 2.07349 2.89091 2.90268 2.07668 2.88915 2.07214 2.06247 2.07292 2.06336 2.90359 2.90184 2.07329 2.05570 2.06062 2.85431 2.06146 2.06707 2.07112 2.06809 2.06405 2.07103 2.06852 2.06054 2.64277 2.64589 2.03282 2.63611 2.04969 2.63301 2.05040 2.62642 2.04622 2.62919 2.04628 2.03886 1.88906 2.11370 1.90666 2.26282 1.79562 1.79087 1.99564 1.91719 1.84565 1.82460 1.85856 2.02681 1.83285 2.02348 1.86435 2.00602 1.86601 1.86131 1.82341 2.05117 1.82330 2.01706 1.86068 1.87107 1.81844 1.92151 1.95737 1.90899 1.98024 1.87702 1.78378 1.92087 1.96336 1.93342 1.98142 1.88052 1.93404 1.95906 1.88689 1.90665 1.88056 1.89451 2.03722 1.85247 1.87957 1.90730 1.89345 1.88904 1.94991 1.91406 1.90943 1.90840 1.90426 1.87627 1.93148 1.92584 1.96075 1.88009 1.88384 1.87906 1.92530 1.92929 1.95864 1.87898 1.88625 1.88283 2.11541 2.10335 2.06397 1.92916 2.14615 2.20786 2.11836 2.08697 2.07786 2.11859 2.08665 2.07795 2.07229 2.10633 2.10456 2.07214 2.10717 2.10387 2.00243 2.12519 2.15554 2.08171 2.08045 2.12102 -1.13353 0.91107 3.11073 3.13152 -0.00717 -2.12281 0.00722 2.02718 1.01523 -3.13792 -1.11797 0.00637 -3.12985 -3.13200 0.01497 0.00588 3.14109 -0.00258 3.13340 -0.00224 -3.13733 2.05560 -0.17867 -2.24988 -0.04147 -2.27575 1.93623 -2.19610 1.85280 -0.21841 -2.56941 1.45219 -0.61801 -0.42064 -2.68222 1.53077 1.62119 -0.64040 -2.71060 -0.95703 -3.05816 1.16892 -3.08652 1.09554 -0.96057 1.17380 -0.92734 -2.98344 0.48901 -1.55629 2.63770 2.73380 0.68850 -1.40069 -1.48751 2.75037 0.66117 2.98496 -1.16126 0.92778 0.83916 2.97612 -1.21802 -1.22535 0.91161 3.00066 0.72856 -1.32623 2.85982 3.01035 0.95555 -1.14158 -1.19581 3.03258 0.93545 -2.97966 1.18468 -0.86917 1.13623 -0.98262 -3.03648 -0.93507 -3.05392 1.17541 -0.75669 1.28912 -2.87556 1.29726 -2.94012 -0.82161 -2.89039 -0.84458 1.27393 1.01917 3.09840 -1.08782 -1.14801 0.93121 3.02818 3.08021 -1.12376 0.97322 -1.07120 3.13587 1.03313 1.08120 -0.99490 -3.09765 3.12739 1.05128 -1.05147 -1.74995 1.35842 0.37217 -2.80264 2.41975 -0.75507 3.10914 -0.03108 0.00004 -3.14018 -3.10931 0.03333 0.00002 -3.14052 -0.00116 3.14002 3.13907 -0.00294 0.00104 -3.13742 3.14159 0.00313 3.14102 0.00226 -0.00015 -3.13892 -3.14097 -0.00221 -0.00250 3.13626 -0.00004 -0.00005 0.00000 -0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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1.08104 -0.99508 -3.09785 3.12732 1.05120 -1.05157 -1.75098 1.35749 0.37103 -2.80369 2.41865 -0.75607 3.10924 -0.03097 0.00005 -3.14017 -3.10943 0.03320 -0.00000 -3.14056 -0.00113 3.14003 3.13909 -0.00293 0.00104 -3.13742 -3.14159 0.00314 3.14097 0.00222 -0.00019 -3.13895 -3.14093 -0.00217 -0.00246 3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.004526 0.000758 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.251126e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2089.3150135382 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 -0.0578524348 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.741025 0.000000 9.020977 2.871132 0.000000 8.879687 4.145109 1.363098 0.000000 9.475973 4.174745 2.196260 2.258902 0.000000 8.305901 1.437588 2.558928 3.623355 4.426812 0.000000 9.007366 2.544169 3.877784 4.861996 5.897696 1.588573 0.000000 6.765296 2.452842 3.252302 3.923739 4.860693 1.558386 2.489042 0.000000 8.010136 3.523610 4.836610 5.603101 6.812978 2.484697 1.542817 2.380440 0.000000 6.807659 3.645480 4.289873 4.775161 6.138881 2.441429 2.423650 1.529803 1.528872 0.000000 10.122086 2.866210 4.819961 5.985824 6.650940 2.653204 1.540960 3.734673 2.599911 3.813513 0.000000 9.087657 2.374260 1.466033 2.464156 3.628842 1.539254 2.506152 2.628794 3.585385 3.341729 3.538919 0.000000 6.072803 3.293198 3.018854 3.242978 4.145981 2.645811 3.884360 1.536032 3.819451 2.593850 5.160655 3.070117 0.000000 10.793805 4.369795 6.198733 7.269188 8.127993 3.986837 2.533368 4.818748 2.971253 4.453830 1.536516 4.819896 6.315629 0.000000 11.294125 3.142473 4.674561 5.898546 6.347914 3.221810 2.554256 4.646589 3.948154 4.960751 1.535586 3.546580 5.865697 2.504821 0.000000 4.562830 4.512905 4.488191 4.527566 5.309784 3.953718 4.981626 2.521534 4.500394 3.135999 6.233782 4.556922 1.510437 7.238741 7.135228 0.000000 9.378428 2.927231 1.342907 2.206370 1.329541 3.248195 4.677069 3.951461 5.705430 5.235898 5.338920 2.542666 3.626834 6.827531 5.037901 4.978932 0.000000 4.028665 5.699706 5.334794 5.100090 6.238060 4.901567 5.712139 3.454671 5.011842 3.519890 7.089087 5.338800 2.534945 7.926634 8.051225 1.398493 6.014305 0.000000 4.027429 4.821121 5.335084 5.542219 5.850001 4.625361 5.665066 3.247879 5.154894 4.016934 6.696479 5.463423 2.527717 7.714073 7.647551 1.400143 5.536103 2.402123 0.000000 2.734565 6.876059 6.692710 6.437116 7.441888 6.161486 6.889228 4.647958 6.012331 4.598340 8.206083 6.708773 3.823029 8.947719 9.268273 2.435774 7.288580 1.394971 2.787909 0.000000 2.734778 6.158312 6.691569 6.795067 7.115075 5.940502 6.848593 4.493597 6.132268 4.991946 7.864595 6.808000 3.817030 8.756856 8.914814 2.435938 6.893774 2.788195 1.393329 2.426845 0.000000 9.148095 4.697981 2.098949 1.320900 1.361349 4.523894 5.912996 4.774393 6.687738 5.831517 6.910440 3.506870 3.877459 8.289906 6.720093 5.003240 2.100285 5.667448 5.811093 6.903227 7.021621 0.000000 1.771529 7.050027 7.256750 7.159030 7.806393 6.582151 7.369968 5.051748 6.493182 5.217089 8.533064 7.323731 4.301328 9.309187 9.635809 2.791301 7.647906 2.396187 2.395921 1.389843 1.391307 7.481663 0.000000 9.597434 3.284780 3.861699 4.692065 6.012124 2.176283 1.097242 3.128703 2.137583 2.836096 2.132407 2.396677 4.318104 2.812683 2.689239 5.495666 4.847770 6.059102 6.367266 7.296047 7.555256 5.857850 7.944952 0.000000 6.500764 2.449972 4.012085 4.801219 5.359564 2.119415 2.889073 1.098932 2.624027 2.123450 3.793238 3.466729 2.136726 4.848249 4.836469 2.679277 4.432963 3.782311 2.907577 4.761787 4.093072 5.486221 4.867473 3.775085 0.000000 7.820848 3.633992 5.471603 6.335157 7.285106 2.966949 2.178326 2.716790 1.096529 2.156913 2.718749 4.319319 4.188425 2.990990 4.215498 4.665787 6.156322 5.292670 5.028855 6.138769 5.909509 7.309820 6.396637 3.028751 2.490973 0.000000 8.550627 4.517512 5.616743 6.287193 7.688014 3.419029 2.200260 3.371548 1.091415 2.203907 3.045790 4.281758 4.709662 2.895113 4.348383 5.312469 6.590184 5.605734 6.042811 6.537216 6.918502 7.457768 7.122387 2.370167 3.682094 1.764971 0.000000 7.196791 4.180188 4.123604 4.369670 6.068346 2.802688 2.776446 2.166715 2.174983 1.096942 4.287330 3.187676 2.816591 4.877908 5.239810 3.472620 5.260133 3.573175 4.606928 4.741698 5.569194 5.543299 5.604908 2.760989 3.042545 3.067148 2.494936 0.000000 5.934891 4.470520 5.178629 5.543960 6.865637 3.417695 3.408545 2.193294 2.205084 1.091883 4.671996 4.370091 2.930652 5.155485 5.932680 2.911865 6.061239 3.049388 3.666368 3.881536 4.387033 6.525394 4.459571 3.869349 2.445560 2.466541 2.678525 1.767942 0.000000 9.789660 2.604559 5.091343 6.324400 6.701256 2.825207 2.151598 3.712602 2.906884 4.025018 1.097138 3.993505 5.131633 2.142978 2.152565 6.082841 5.397881 7.068449 6.317979 8.100417 7.446413 7.115253 8.248844 3.031023 3.459512 2.632535 3.550885 4.718817 4.748449 0.000000 8.958835 3.322369 2.054075 2.475647 4.215147 2.158345 2.731750 2.822910 3.519272 3.095396 4.004332 1.087829 3.156472 5.051367 4.157924 4.536906 3.348770 5.044611 5.645115 6.424267 6.909301 3.738594 7.220984 2.304139 3.839023 4.437158 4.017295 2.597906 4.097297 4.610914 0.000000 10.138799 2.653489 2.076030 3.125394 4.025885 2.150064 2.653407 3.535020 4.019781 4.131328 3.283186 1.090434 4.135060 4.534129 2.857725 5.619452 2.872943 6.416382 6.462542 7.781496 7.818569 4.058520 8.378416 2.359289 4.250476 4.734476 4.599026 3.982899 5.205718 3.873430 1.764861 0.000000 6.527132 3.853232 2.748229 2.586058 4.013853 2.962731 4.101231 2.162708 4.118728 2.820947 5.504759 2.877260 1.090877 6.610834 6.083128 2.136108 3.631749 2.633861 3.395072 4.019319 4.558661 3.405883 4.784217 4.257336 3.044768 4.719973 4.853865 2.602014 3.256460 5.676484 2.653149 3.962529 0.000000 6.523477 3.018338 2.662497 3.000370 3.307547 2.827695 4.307871 2.161530 4.530897 3.514616 5.394742 3.123039 1.093845 6.708370 5.898753 2.135298 2.881558 3.328487 2.713049 4.508506 4.069418 3.306489 4.781329 4.792528 2.506058 4.810031 5.501835 3.785067 3.925893 5.258671 3.498681 4.106184 1.761885 0.000000 8.428348 0.964926 3.762407 4.975985 4.939702 1.966182 2.746635 2.547242 3.423288 3.668325 2.863542 3.225332 3.538165 4.249434 3.446201 4.508948 3.762659 5.739447 4.586713 6.791073 5.837626 5.496981 6.812080 3.694129 2.127017 3.238861 4.454771 4.416328 4.333719 2.267039 4.071500 3.534525 4.289223 3.331822 0.000000 11.219292 4.931093 6.300265 7.254427 8.342783 4.312932 2.771840 5.180872 3.225560 4.629756 2.179608 4.859842 6.610548 1.095990 2.799182 7.588419 7.077754 8.142086 8.229964 9.207444 9.284866 8.363945 9.716085 2.612620 5.416538 3.551596 2.865730 4.815537 5.380977 3.062665 4.899317 4.500267 6.732493 7.079633 4.981043 0.000000 11.672360 4.939243 6.937523 8.083578 8.754063 4.811082 3.486358 5.733454 4.011980 5.491557 2.174322 5.619614 7.226186 1.094386 2.692607 8.162014 7.430596 8.922211 8.538526 9.926787 9.578639 9.035275 10.210570 3.775415 5.658983 3.881608 3.959502 5.955153 6.170782 2.507306 5.958323 5.202470 7.571992 7.523429 4.761165 1.768916 0.000000 10.206508 4.732616 6.676237 7.687572 8.612618 4.269598 2.826651 4.759442 2.668691 4.193730 2.197691 5.307073 6.288624 1.092249 3.474745 7.007538 7.340632 7.616718 7.408893 8.513524 8.325151 8.727038 8.822481 3.267297 4.664832 2.433489 2.471858 4.740841 4.692460 2.480153 5.458075 5.220144 6.659341 6.789220 4.445426 1.769608 1.765228 0.000000 11.763569 3.860780 4.775136 5.858655 6.574770 3.620429 2.816561 5.052852 4.202569 5.175569 2.174279 3.577509 6.207053 2.761622 1.095944 7.529173 5.322712 8.314045 8.205375 9.577116 9.480564 6.779481 10.085246 2.500387 5.438914 4.689673 4.400173 5.236481 6.195326 3.066993 3.970133 2.741453 6.238621 6.325792 4.307032 2.607493 3.034672 3.794693 0.000000 12.099296 3.898624 5.646861 6.906054 7.160432 4.203786 3.503410 5.577219 4.761697 5.894236 2.176170 4.603360 6.828877 2.724192 1.094613 8.051768 5.858062 9.014815 8.451349 10.191524 9.690090 7.649414 10.477375 3.704203 5.624778 4.854812 5.101844 6.249702 6.808762 2.494123 5.249422 3.878825 7.117332 6.807529 4.046000 3.133803 2.451007 3.713367 1.768340 0.000000 11.088546 2.525388 3.931069 5.220042 5.399077 2.909455 2.825982 4.424645 4.315499 5.051793 2.193960 3.056426 5.448698 3.474626 1.090393 6.794276 4.099262 7.806513 7.274107 9.059474 8.598718 5.897337 9.391094 3.031296 4.631528 4.597632 4.907241 5.323361 6.051005 2.516870 3.877822 2.334850 5.677518 5.301905 3.017746 3.809324 3.705949 4.345171 1.769621 1.766346 0.000000 9.742051 2.461758 2.129010 3.232046 2.150893 3.230464 4.572464 4.119819 5.700816 5.465417 4.940562 2.872677 4.088240 6.467760 4.545829 5.407171 1.075722 6.573580 5.769794 7.807215 7.135059 3.153996 8.029362 4.890777 4.385011 6.006956 6.628451 5.662561 6.303772 4.858703 3.866818 2.978188 4.318376 3.306294 3.229765 6.839768 6.945337 7.019360 4.999749 5.231082 3.528813 0.000000 4.877375 5.887419 5.138163 4.737658 6.217719 4.890533 5.598791 3.601683 4.950475 3.427618 7.073389 5.083641 2.738853 7.856556 7.964640 2.151643 6.004872 1.084650 3.388290 2.142875 3.872820 5.451808 3.376775 5.749897 4.195647 5.437744 5.409932 3.146400 3.105710 7.219303 4.587723 6.140339 2.406956 3.633686 6.065006 7.926323 8.898139 7.608351 8.084635 8.982130 7.759178 6.673146 0.000000 4.876491 4.260534 5.137242 5.552377 5.500863 4.383671 5.513109 3.240050 5.207146 4.294675 6.354109 5.314021 2.726044 7.470074 7.219426 2.153241 5.116350 3.388254 1.085026 3.872913 2.141770 5.713359 3.377189 6.316781 2.675364 4.971944 6.194530 5.000360 4.129655 5.846956 5.701081 6.225436 3.739134 2.560386 3.940684 8.087532 8.199301 7.233846 7.883863 7.944010 6.772268 5.176662 4.289336 0.000000 2.873172 7.799713 7.440297 7.058506 8.234957 6.973012 7.593517 5.487430 6.640272 5.225870 8.961705 7.424561 4.692449 9.606547 10.039419 3.416941 8.128435 2.158712 3.870719 1.082814 3.406768 7.567346 2.153024 7.899280 5.692770 6.835222 7.027265 5.215072 4.462196 8.934577 7.011069 8.490225 4.708032 5.437708 7.750847 9.779782 10.617958 9.140443 10.268532 10.986845 9.881145 8.712935 2.474304 4.955715 0.000000 2.872227 6.654636 7.439194 7.630036 7.706421 6.626167 7.530010 5.256247 6.833829 5.832317 8.403930 7.584041 4.684580 9.292054 9.457347 3.417666 7.494103 3.871030 2.157765 3.406298 1.082846 7.757877 2.153956 8.321463 4.683544 6.469682 7.648659 6.506072 5.228105 7.864479 7.786406 8.551626 5.510608 4.785625 6.226474 9.910777 10.037879 8.830125 10.110409 10.153431 9.124479 7.624733 4.955646 2.473741 4.298563 0.000000 9.313218 5.748270 3.138977 2.099839 2.153796 5.520256 6.888218 5.621744 7.572391 6.599888 7.947273 4.490954 4.550320 9.298183 7.770328 5.475855 3.142773 5.963589 6.295314 7.106602 7.388901 1.078920 7.730740 6.784327 6.347277 8.219199 8.304634 6.229117 7.209354 8.167109 4.571403 5.052786 3.976326 4.031599 6.518676 9.330438 10.070378 9.710398 7.780985 8.708183 6.959639 4.167595 5.695862 6.298926 7.677341 8.135377 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300662 0.1286313 0.1013849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.29D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 669 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39209701084 -1400.39209701 1 1.395099308933e+03 -7.456672557339e+03 2.571915901315e+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. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.31D+02 7.33D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 3.98D+01 1.35D+00. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 3.45D-01 6.05D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.41D-03 4.20D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.34D-06 2.13D-04. 118 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 5.75D-09 9.69D-06. 37 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 8.18D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 9.29D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 863 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.090 6.849 317.920 8.061 1.728 345.156 375.581 10.731 317.511 8.263 1.317 371.388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT141544.400S Mon Aug 30 21:48:20 2021 1.46128849e+00 -2.30731466e+00 -2.28784520e-01 3.77089822e+02 6.84861761e+00 3.17919850e+02 8.06090272e+00 1.72767586e+00 3.45155650e+02 -6.2543 0.0010 0.0017 0.0026 2.1226 5.0715 24.1866 28.4937 30.4729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0498 28.4245 30.3810 41.2190 59.8822 71.5251 85.5399 117.8217 127.9930 153.3292 155.2505 214.5882 226.5225 244.0881 252.7351 263.4585 273.2269 280.3809 300.1484 307.6487 309.2931 343.2972 366.2691 397.3956 405.7672 410.2372 420.2254 442.6782 469.4125 490.4027 528.6255 559.2618 584.3447 643.1405 644.4999 658.0400 677.7431 688.2638 725.7029 737.0085 771.8212 819.8816 833.9177 849.8664 860.0177 862.2940 881.2899 887.0290 906.4062 917.6191 924.7270 936.5138 944.0605 963.6326 965.8032 975.8181 984.6886 1000.4819 1011.3490 1024.4195 1025.3744 1028.4228 1055.0494 1079.8041 1089.5684 1105.6118 1122.1205 1127.0268 1138.0456 1151.4373 1157.8884 1180.3502 1195.7478 1200.0253 1205.2577 1219.5684 1227.6551 1233.1160 1251.3747 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF34/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRR CONF34 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 2089.3150135382 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 -0.0578524348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.741025 0.000000 9.020977 2.871132 0.000000 8.879687 4.145109 1.363098 0.000000 9.475973 4.174745 2.196260 2.258902 0.000000 8.305901 1.437588 2.558928 3.623355 4.426812 0.000000 9.007366 2.544169 3.877784 4.861996 5.897696 1.588573 0.000000 6.765296 2.452842 3.252302 3.923739 4.860693 1.558386 2.489042 0.000000 8.010136 3.523610 4.836610 5.603101 6.812978 2.484697 1.542817 2.380440 0.000000 6.807659 3.645480 4.289873 4.775161 6.138881 2.441429 2.423650 1.529803 1.528872 0.000000 10.122086 2.866210 4.819961 5.985824 6.650940 2.653204 1.540960 3.734673 2.599911 3.813513 0.000000 9.087657 2.374260 1.466033 2.464156 3.628842 1.539254 2.506152 2.628794 3.585385 3.341729 3.538919 0.000000 6.072803 3.293198 3.018854 3.242978 4.145981 2.645811 3.884360 1.536032 3.819451 2.593850 5.160655 3.070117 0.000000 10.793805 4.369795 6.198733 7.269188 8.127993 3.986837 2.533368 4.818748 2.971253 4.453830 1.536516 4.819896 6.315629 0.000000 11.294125 3.142473 4.674561 5.898546 6.347914 3.221810 2.554256 4.646589 3.948154 4.960751 1.535586 3.546580 5.865697 2.504821 0.000000 4.562830 4.512905 4.488191 4.527566 5.309784 3.953718 4.981626 2.521534 4.500394 3.135999 6.233782 4.556922 1.510437 7.238741 7.135228 0.000000 9.378428 2.927231 1.342907 2.206370 1.329541 3.248195 4.677069 3.951461 5.705430 5.235898 5.338920 2.542666 3.626834 6.827531 5.037901 4.978932 0.000000 4.028665 5.699706 5.334794 5.100090 6.238060 4.901567 5.712139 3.454671 5.011842 3.519890 7.089087 5.338800 2.534945 7.926634 8.051225 1.398493 6.014305 0.000000 4.027429 4.821121 5.335084 5.542219 5.850001 4.625361 5.665066 3.247879 5.154894 4.016934 6.696479 5.463423 2.527717 7.714073 7.647551 1.400143 5.536103 2.402123 0.000000 2.734565 6.876059 6.692710 6.437116 7.441888 6.161486 6.889228 4.647958 6.012331 4.598340 8.206083 6.708773 3.823029 8.947719 9.268273 2.435774 7.288580 1.394971 2.787909 0.000000 2.734778 6.158312 6.691569 6.795067 7.115075 5.940502 6.848593 4.493597 6.132268 4.991946 7.864595 6.808000 3.817030 8.756856 8.914814 2.435938 6.893774 2.788195 1.393329 2.426845 0.000000 9.148095 4.697981 2.098949 1.320900 1.361349 4.523894 5.912996 4.774393 6.687738 5.831517 6.910440 3.506870 3.877459 8.289906 6.720093 5.003240 2.100285 5.667448 5.811093 6.903227 7.021621 0.000000 1.771529 7.050027 7.256750 7.159030 7.806393 6.582151 7.369968 5.051748 6.493182 5.217089 8.533064 7.323731 4.301328 9.309187 9.635809 2.791301 7.647906 2.396187 2.395921 1.389843 1.391307 7.481663 0.000000 9.597434 3.284780 3.861699 4.692065 6.012124 2.176283 1.097242 3.128703 2.137583 2.836096 2.132407 2.396677 4.318104 2.812683 2.689239 5.495666 4.847770 6.059102 6.367266 7.296047 7.555256 5.857850 7.944952 0.000000 6.500764 2.449972 4.012085 4.801219 5.359564 2.119415 2.889073 1.098932 2.624027 2.123450 3.793238 3.466729 2.136726 4.848249 4.836469 2.679277 4.432963 3.782311 2.907577 4.761787 4.093072 5.486221 4.867473 3.775085 0.000000 7.820848 3.633992 5.471603 6.335157 7.285106 2.966949 2.178326 2.716790 1.096529 2.156913 2.718749 4.319319 4.188425 2.990990 4.215498 4.665787 6.156322 5.292670 5.028855 6.138769 5.909509 7.309820 6.396637 3.028751 2.490973 0.000000 8.550627 4.517512 5.616743 6.287193 7.688014 3.419029 2.200260 3.371548 1.091415 2.203907 3.045790 4.281758 4.709662 2.895113 4.348383 5.312469 6.590184 5.605734 6.042811 6.537216 6.918502 7.457768 7.122387 2.370167 3.682094 1.764971 0.000000 7.196791 4.180188 4.123604 4.369670 6.068346 2.802688 2.776446 2.166715 2.174983 1.096942 4.287330 3.187676 2.816591 4.877908 5.239810 3.472620 5.260133 3.573175 4.606928 4.741698 5.569194 5.543299 5.604908 2.760989 3.042545 3.067148 2.494936 0.000000 5.934891 4.470520 5.178629 5.543960 6.865637 3.417695 3.408545 2.193294 2.205084 1.091883 4.671996 4.370091 2.930652 5.155485 5.932680 2.911865 6.061239 3.049388 3.666368 3.881536 4.387033 6.525394 4.459571 3.869349 2.445560 2.466541 2.678525 1.767942 0.000000 9.789660 2.604559 5.091343 6.324400 6.701256 2.825207 2.151598 3.712602 2.906884 4.025018 1.097138 3.993505 5.131633 2.142978 2.152565 6.082841 5.397881 7.068449 6.317979 8.100417 7.446413 7.115253 8.248844 3.031023 3.459512 2.632535 3.550885 4.718817 4.748449 0.000000 8.958835 3.322369 2.054075 2.475647 4.215147 2.158345 2.731750 2.822910 3.519272 3.095396 4.004332 1.087829 3.156472 5.051367 4.157924 4.536906 3.348770 5.044611 5.645115 6.424267 6.909301 3.738594 7.220984 2.304139 3.839023 4.437158 4.017295 2.597906 4.097297 4.610914 0.000000 10.138799 2.653489 2.076030 3.125394 4.025885 2.150064 2.653407 3.535020 4.019781 4.131328 3.283186 1.090434 4.135060 4.534129 2.857725 5.619452 2.872943 6.416382 6.462542 7.781496 7.818569 4.058520 8.378416 2.359289 4.250476 4.734476 4.599026 3.982899 5.205718 3.873430 1.764861 0.000000 6.527132 3.853232 2.748229 2.586058 4.013853 2.962731 4.101231 2.162708 4.118728 2.820947 5.504759 2.877260 1.090877 6.610834 6.083128 2.136108 3.631749 2.633861 3.395072 4.019319 4.558661 3.405883 4.784217 4.257336 3.044768 4.719973 4.853865 2.602014 3.256460 5.676484 2.653149 3.962529 0.000000 6.523477 3.018338 2.662497 3.000370 3.307547 2.827695 4.307871 2.161530 4.530897 3.514616 5.394742 3.123039 1.093845 6.708370 5.898753 2.135298 2.881558 3.328487 2.713049 4.508506 4.069418 3.306489 4.781329 4.792528 2.506058 4.810031 5.501835 3.785067 3.925893 5.258671 3.498681 4.106184 1.761885 0.000000 8.428348 0.964926 3.762407 4.975985 4.939702 1.966182 2.746635 2.547242 3.423288 3.668325 2.863542 3.225332 3.538165 4.249434 3.446201 4.508948 3.762659 5.739447 4.586713 6.791073 5.837626 5.496981 6.812080 3.694129 2.127017 3.238861 4.454771 4.416328 4.333719 2.267039 4.071500 3.534525 4.289223 3.331822 0.000000 11.219292 4.931093 6.300265 7.254427 8.342783 4.312932 2.771840 5.180872 3.225560 4.629756 2.179608 4.859842 6.610548 1.095990 2.799182 7.588419 7.077754 8.142086 8.229964 9.207444 9.284866 8.363945 9.716085 2.612620 5.416538 3.551596 2.865730 4.815537 5.380977 3.062665 4.899317 4.500267 6.732493 7.079633 4.981043 0.000000 11.672360 4.939243 6.937523 8.083578 8.754063 4.811082 3.486358 5.733454 4.011980 5.491557 2.174322 5.619614 7.226186 1.094386 2.692607 8.162014 7.430596 8.922211 8.538526 9.926787 9.578639 9.035275 10.210570 3.775415 5.658983 3.881608 3.959502 5.955153 6.170782 2.507306 5.958323 5.202470 7.571992 7.523429 4.761165 1.768916 0.000000 10.206508 4.732616 6.676237 7.687572 8.612618 4.269598 2.826651 4.759442 2.668691 4.193730 2.197691 5.307073 6.288624 1.092249 3.474745 7.007538 7.340632 7.616718 7.408893 8.513524 8.325151 8.727038 8.822481 3.267297 4.664832 2.433489 2.471858 4.740841 4.692460 2.480153 5.458075 5.220144 6.659341 6.789220 4.445426 1.769608 1.765228 0.000000 11.763569 3.860780 4.775136 5.858655 6.574770 3.620429 2.816561 5.052852 4.202569 5.175569 2.174279 3.577509 6.207053 2.761622 1.095944 7.529173 5.322712 8.314045 8.205375 9.577116 9.480564 6.779481 10.085246 2.500387 5.438914 4.689673 4.400173 5.236481 6.195326 3.066993 3.970133 2.741453 6.238621 6.325792 4.307032 2.607493 3.034672 3.794693 0.000000 12.099296 3.898624 5.646861 6.906054 7.160432 4.203786 3.503410 5.577219 4.761697 5.894236 2.176170 4.603360 6.828877 2.724192 1.094613 8.051768 5.858062 9.014815 8.451349 10.191524 9.690090 7.649414 10.477375 3.704203 5.624778 4.854812 5.101844 6.249702 6.808762 2.494123 5.249422 3.878825 7.117332 6.807529 4.046000 3.133803 2.451007 3.713367 1.768340 0.000000 11.088546 2.525388 3.931069 5.220042 5.399077 2.909455 2.825982 4.424645 4.315499 5.051793 2.193960 3.056426 5.448698 3.474626 1.090393 6.794276 4.099262 7.806513 7.274107 9.059474 8.598718 5.897337 9.391094 3.031296 4.631528 4.597632 4.907241 5.323361 6.051005 2.516870 3.877822 2.334850 5.677518 5.301905 3.017746 3.809324 3.705949 4.345171 1.769621 1.766346 0.000000 9.742051 2.461758 2.129010 3.232046 2.150893 3.230464 4.572464 4.119819 5.700816 5.465417 4.940562 2.872677 4.088240 6.467760 4.545829 5.407171 1.075722 6.573580 5.769794 7.807215 7.135059 3.153996 8.029362 4.890777 4.385011 6.006956 6.628451 5.662561 6.303772 4.858703 3.866818 2.978188 4.318376 3.306294 3.229765 6.839768 6.945337 7.019360 4.999749 5.231082 3.528813 0.000000 4.877375 5.887419 5.138163 4.737658 6.217719 4.890533 5.598791 3.601683 4.950475 3.427618 7.073389 5.083641 2.738853 7.856556 7.964640 2.151643 6.004872 1.084650 3.388290 2.142875 3.872820 5.451808 3.376775 5.749897 4.195647 5.437744 5.409932 3.146400 3.105710 7.219303 4.587723 6.140339 2.406956 3.633686 6.065006 7.926323 8.898139 7.608351 8.084635 8.982130 7.759178 6.673146 0.000000 4.876491 4.260534 5.137242 5.552377 5.500863 4.383671 5.513109 3.240050 5.207146 4.294675 6.354109 5.314021 2.726044 7.470074 7.219426 2.153241 5.116350 3.388254 1.085026 3.872913 2.141770 5.713359 3.377189 6.316781 2.675364 4.971944 6.194530 5.000360 4.129655 5.846956 5.701081 6.225436 3.739134 2.560386 3.940684 8.087532 8.199301 7.233846 7.883863 7.944010 6.772268 5.176662 4.289336 0.000000 2.873172 7.799713 7.440297 7.058506 8.234957 6.973012 7.593517 5.487430 6.640272 5.225870 8.961705 7.424561 4.692449 9.606547 10.039419 3.416941 8.128435 2.158712 3.870719 1.082814 3.406768 7.567346 2.153024 7.899280 5.692770 6.835222 7.027265 5.215072 4.462196 8.934577 7.011069 8.490225 4.708032 5.437708 7.750847 9.779782 10.617958 9.140443 10.268532 10.986845 9.881145 8.712935 2.474304 4.955715 0.000000 2.872227 6.654636 7.439194 7.630036 7.706421 6.626167 7.530010 5.256247 6.833829 5.832317 8.403930 7.584041 4.684580 9.292054 9.457347 3.417666 7.494103 3.871030 2.157765 3.406298 1.082846 7.757877 2.153956 8.321463 4.683544 6.469682 7.648659 6.506072 5.228105 7.864479 7.786406 8.551626 5.510608 4.785625 6.226474 9.910777 10.037879 8.830125 10.110409 10.153431 9.124479 7.624733 4.955646 2.473741 4.298563 0.000000 9.313218 5.748270 3.138977 2.099839 2.153796 5.520256 6.888218 5.621744 7.572391 6.599888 7.947273 4.490954 4.550320 9.298183 7.770328 5.475855 3.142773 5.963589 6.295314 7.106602 7.388901 1.078920 7.730740 6.784327 6.347277 8.219199 8.304634 6.229117 7.209354 8.167109 4.571403 5.052786 3.976326 4.031599 6.518676 9.330438 10.070378 9.710398 7.780985 8.708183 6.959639 4.167595 5.695862 6.298926 7.677341 8.135377 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300662 0.1286313 0.1013849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.29D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 669 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39209701079 -1400.39209701 1 1.395099308688e+03 -7.456672556700e+03 2.571915900921e+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. PT1326.100S Mon Aug 30 21:49:25 2021 GINC-DEPAZ06 PAULAPLA 30-Aug-2021 0 Wavefunction ipconazole_RRRCONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.392097 RMSD=3.430e-09 Dipole=-0.6474015,-2.6174647,0.4910767 Quadrupole=-12.0883985,-0.3614996,12.449898,7.3899205,-2.7542785,6.0876844 PG=C01 [X(C18H24Cl1N3O1)] 0 6.2715273113 1.0919394327 -0.3644650174 0 -2.1755515664 -0.8932973864 -1.4186018668 0 -2.7268838478 1.4293491327 0.1766234167 0 -2.395790731 2.4884648693 0.9682591498 0 -2.9372739941 3.1994720533 -1.1063254175 0 -1.7762191867 -0.9366953842 -0.0382726274 0 -1.9901564381 -2.3468414552 0.6612140988 0 -0.2451791381 -0.670393721 0.0781987133 0 -0.5758097478 -2.8098796859 1.0680349941 0 0.1984591849 -1.5084952078 1.2786433961 0 -2.8065686625 -3.3795578978 -0.1397396879 0 -2.6948743564 0.0579667786 0.6938636916 0 0.2225538367 0.7926868738 0.0819648215 0 -2.7542190055 -4.7589485689 0.5351099836 0 -4.2723983741 -2.9552874831 -0.3110973824 0 1.7252541733 0.8994546942 -0.0271765066 0 -3.0490305979 1.8759122041 -1.0482042088 0 2.5188896211 1.1322443098 1.100535719 0 2.3623636348 0.7272019459 -1.2620130709 0 3.9095650956 1.1933869489 1.009831393 0 3.7497848419 0.7840369975 -1.3768985573 0 -2.5334285866 3.5192397493 0.1538053968 0 4.5065258423 1.0162567281 -0.2327163743 0 -2.5442378929 -2.1599016593 1.589647354 0 0.1850016249 -1.1468728128 -0.8137445373 0 -0.1160453242 -3.378605827 0.2510015486 0 -0.5911969649 -3.4537643076 1.9491490626 0 -0.1076463484 -1.0202956507 2.2120468046 0 1.2810071265 -1.6463468202 1.3146497292 0 -2.352719486 -3.4761828098 -1.1339207773 0 -2.3852788035 0.1342159534 1.7339154234 0 -3.7138203609 -0.3295419052 0.6687205994 0 -0.1087692527 1.2817016119 0.9990807542 0 -0.2359866614 1.3229358833 -0.7577214047 0 -1.6009916388 -1.4862834094 -1.9179319593 0 -3.1404770105 -4.7033954665 1.5592747795 0 -3.3716646901 -5.4754770109 -0.0153698963 0 -1.7397093014 -5.1611925465 0.57958981 0 -4.7588241298 -2.8640101267 0.6667323017 0 -4.8241496934 -3.704419805 -0.8877673175 0 -4.3673987702 -1.9992412769 -0.826760418 0 -3.3561720663 1.2240067462 -1.846866736 0 2.0477139098 1.267396363 2.0681058682 0 1.7669384196 0.546395029 -2.1508662217 0 4.5132274277 1.3757098007 1.890079426 0 4.231286231 0.6531352363 -2.3379270967 0 -2.3426290273 4.5299538123 0.4795667712 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF34/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ipconazole_RRR CONF34 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 2089.3150135382 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 -0.0578524348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.741025 0.000000 9.020977 2.871132 0.000000 8.879687 4.145109 1.363098 0.000000 9.475973 4.174745 2.196260 2.258902 0.000000 8.305901 1.437588 2.558928 3.623355 4.426812 0.000000 9.007366 2.544169 3.877784 4.861996 5.897696 1.588573 0.000000 6.765296 2.452842 3.252302 3.923739 4.860693 1.558386 2.489042 0.000000 8.010136 3.523610 4.836610 5.603101 6.812978 2.484697 1.542817 2.380440 0.000000 6.807659 3.645480 4.289873 4.775161 6.138881 2.441429 2.423650 1.529803 1.528872 0.000000 10.122086 2.866210 4.819961 5.985824 6.650940 2.653204 1.540960 3.734673 2.599911 3.813513 0.000000 9.087657 2.374260 1.466033 2.464156 3.628842 1.539254 2.506152 2.628794 3.585385 3.341729 3.538919 0.000000 6.072803 3.293198 3.018854 3.242978 4.145981 2.645811 3.884360 1.536032 3.819451 2.593850 5.160655 3.070117 0.000000 10.793805 4.369795 6.198733 7.269188 8.127993 3.986837 2.533368 4.818748 2.971253 4.453830 1.536516 4.819896 6.315629 0.000000 11.294125 3.142473 4.674561 5.898546 6.347914 3.221810 2.554256 4.646589 3.948154 4.960751 1.535586 3.546580 5.865697 2.504821 0.000000 4.562830 4.512905 4.488191 4.527566 5.309784 3.953718 4.981626 2.521534 4.500394 3.135999 6.233782 4.556922 1.510437 7.238741 7.135228 0.000000 9.378428 2.927231 1.342907 2.206370 1.329541 3.248195 4.677069 3.951461 5.705430 5.235898 5.338920 2.542666 3.626834 6.827531 5.037901 4.978932 0.000000 4.028665 5.699706 5.334794 5.100090 6.238060 4.901567 5.712139 3.454671 5.011842 3.519890 7.089087 5.338800 2.534945 7.926634 8.051225 1.398493 6.014305 0.000000 4.027429 4.821121 5.335084 5.542219 5.850001 4.625361 5.665066 3.247879 5.154894 4.016934 6.696479 5.463423 2.527717 7.714073 7.647551 1.400143 5.536103 2.402123 0.000000 2.734565 6.876059 6.692710 6.437116 7.441888 6.161486 6.889228 4.647958 6.012331 4.598340 8.206083 6.708773 3.823029 8.947719 9.268273 2.435774 7.288580 1.394971 2.787909 0.000000 2.734778 6.158312 6.691569 6.795067 7.115075 5.940502 6.848593 4.493597 6.132268 4.991946 7.864595 6.808000 3.817030 8.756856 8.914814 2.435938 6.893774 2.788195 1.393329 2.426845 0.000000 9.148095 4.697981 2.098949 1.320900 1.361349 4.523894 5.912996 4.774393 6.687738 5.831517 6.910440 3.506870 3.877459 8.289906 6.720093 5.003240 2.100285 5.667448 5.811093 6.903227 7.021621 0.000000 1.771529 7.050027 7.256750 7.159030 7.806393 6.582151 7.369968 5.051748 6.493182 5.217089 8.533064 7.323731 4.301328 9.309187 9.635809 2.791301 7.647906 2.396187 2.395921 1.389843 1.391307 7.481663 0.000000 9.597434 3.284780 3.861699 4.692065 6.012124 2.176283 1.097242 3.128703 2.137583 2.836096 2.132407 2.396677 4.318104 2.812683 2.689239 5.495666 4.847770 6.059102 6.367266 7.296047 7.555256 5.857850 7.944952 0.000000 6.500764 2.449972 4.012085 4.801219 5.359564 2.119415 2.889073 1.098932 2.624027 2.123450 3.793238 3.466729 2.136726 4.848249 4.836469 2.679277 4.432963 3.782311 2.907577 4.761787 4.093072 5.486221 4.867473 3.775085 0.000000 7.820848 3.633992 5.471603 6.335157 7.285106 2.966949 2.178326 2.716790 1.096529 2.156913 2.718749 4.319319 4.188425 2.990990 4.215498 4.665787 6.156322 5.292670 5.028855 6.138769 5.909509 7.309820 6.396637 3.028751 2.490973 0.000000 8.550627 4.517512 5.616743 6.287193 7.688014 3.419029 2.200260 3.371548 1.091415 2.203907 3.045790 4.281758 4.709662 2.895113 4.348383 5.312469 6.590184 5.605734 6.042811 6.537216 6.918502 7.457768 7.122387 2.370167 3.682094 1.764971 0.000000 7.196791 4.180188 4.123604 4.369670 6.068346 2.802688 2.776446 2.166715 2.174983 1.096942 4.287330 3.187676 2.816591 4.877908 5.239810 3.472620 5.260133 3.573175 4.606928 4.741698 5.569194 5.543299 5.604908 2.760989 3.042545 3.067148 2.494936 0.000000 5.934891 4.470520 5.178629 5.543960 6.865637 3.417695 3.408545 2.193294 2.205084 1.091883 4.671996 4.370091 2.930652 5.155485 5.932680 2.911865 6.061239 3.049388 3.666368 3.881536 4.387033 6.525394 4.459571 3.869349 2.445560 2.466541 2.678525 1.767942 0.000000 9.789660 2.604559 5.091343 6.324400 6.701256 2.825207 2.151598 3.712602 2.906884 4.025018 1.097138 3.993505 5.131633 2.142978 2.152565 6.082841 5.397881 7.068449 6.317979 8.100417 7.446413 7.115253 8.248844 3.031023 3.459512 2.632535 3.550885 4.718817 4.748449 0.000000 8.958835 3.322369 2.054075 2.475647 4.215147 2.158345 2.731750 2.822910 3.519272 3.095396 4.004332 1.087829 3.156472 5.051367 4.157924 4.536906 3.348770 5.044611 5.645115 6.424267 6.909301 3.738594 7.220984 2.304139 3.839023 4.437158 4.017295 2.597906 4.097297 4.610914 0.000000 10.138799 2.653489 2.076030 3.125394 4.025885 2.150064 2.653407 3.535020 4.019781 4.131328 3.283186 1.090434 4.135060 4.534129 2.857725 5.619452 2.872943 6.416382 6.462542 7.781496 7.818569 4.058520 8.378416 2.359289 4.250476 4.734476 4.599026 3.982899 5.205718 3.873430 1.764861 0.000000 6.527132 3.853232 2.748229 2.586058 4.013853 2.962731 4.101231 2.162708 4.118728 2.820947 5.504759 2.877260 1.090877 6.610834 6.083128 2.136108 3.631749 2.633861 3.395072 4.019319 4.558661 3.405883 4.784217 4.257336 3.044768 4.719973 4.853865 2.602014 3.256460 5.676484 2.653149 3.962529 0.000000 6.523477 3.018338 2.662497 3.000370 3.307547 2.827695 4.307871 2.161530 4.530897 3.514616 5.394742 3.123039 1.093845 6.708370 5.898753 2.135298 2.881558 3.328487 2.713049 4.508506 4.069418 3.306489 4.781329 4.792528 2.506058 4.810031 5.501835 3.785067 3.925893 5.258671 3.498681 4.106184 1.761885 0.000000 8.428348 0.964926 3.762407 4.975985 4.939702 1.966182 2.746635 2.547242 3.423288 3.668325 2.863542 3.225332 3.538165 4.249434 3.446201 4.508948 3.762659 5.739447 4.586713 6.791073 5.837626 5.496981 6.812080 3.694129 2.127017 3.238861 4.454771 4.416328 4.333719 2.267039 4.071500 3.534525 4.289223 3.331822 0.000000 11.219292 4.931093 6.300265 7.254427 8.342783 4.312932 2.771840 5.180872 3.225560 4.629756 2.179608 4.859842 6.610548 1.095990 2.799182 7.588419 7.077754 8.142086 8.229964 9.207444 9.284866 8.363945 9.716085 2.612620 5.416538 3.551596 2.865730 4.815537 5.380977 3.062665 4.899317 4.500267 6.732493 7.079633 4.981043 0.000000 11.672360 4.939243 6.937523 8.083578 8.754063 4.811082 3.486358 5.733454 4.011980 5.491557 2.174322 5.619614 7.226186 1.094386 2.692607 8.162014 7.430596 8.922211 8.538526 9.926787 9.578639 9.035275 10.210570 3.775415 5.658983 3.881608 3.959502 5.955153 6.170782 2.507306 5.958323 5.202470 7.571992 7.523429 4.761165 1.768916 0.000000 10.206508 4.732616 6.676237 7.687572 8.612618 4.269598 2.826651 4.759442 2.668691 4.193730 2.197691 5.307073 6.288624 1.092249 3.474745 7.007538 7.340632 7.616718 7.408893 8.513524 8.325151 8.727038 8.822481 3.267297 4.664832 2.433489 2.471858 4.740841 4.692460 2.480153 5.458075 5.220144 6.659341 6.789220 4.445426 1.769608 1.765228 0.000000 11.763569 3.860780 4.775136 5.858655 6.574770 3.620429 2.816561 5.052852 4.202569 5.175569 2.174279 3.577509 6.207053 2.761622 1.095944 7.529173 5.322712 8.314045 8.205375 9.577116 9.480564 6.779481 10.085246 2.500387 5.438914 4.689673 4.400173 5.236481 6.195326 3.066993 3.970133 2.741453 6.238621 6.325792 4.307032 2.607493 3.034672 3.794693 0.000000 12.099296 3.898624 5.646861 6.906054 7.160432 4.203786 3.503410 5.577219 4.761697 5.894236 2.176170 4.603360 6.828877 2.724192 1.094613 8.051768 5.858062 9.014815 8.451349 10.191524 9.690090 7.649414 10.477375 3.704203 5.624778 4.854812 5.101844 6.249702 6.808762 2.494123 5.249422 3.878825 7.117332 6.807529 4.046000 3.133803 2.451007 3.713367 1.768340 0.000000 11.088546 2.525388 3.931069 5.220042 5.399077 2.909455 2.825982 4.424645 4.315499 5.051793 2.193960 3.056426 5.448698 3.474626 1.090393 6.794276 4.099262 7.806513 7.274107 9.059474 8.598718 5.897337 9.391094 3.031296 4.631528 4.597632 4.907241 5.323361 6.051005 2.516870 3.877822 2.334850 5.677518 5.301905 3.017746 3.809324 3.705949 4.345171 1.769621 1.766346 0.000000 9.742051 2.461758 2.129010 3.232046 2.150893 3.230464 4.572464 4.119819 5.700816 5.465417 4.940562 2.872677 4.088240 6.467760 4.545829 5.407171 1.075722 6.573580 5.769794 7.807215 7.135059 3.153996 8.029362 4.890777 4.385011 6.006956 6.628451 5.662561 6.303772 4.858703 3.866818 2.978188 4.318376 3.306294 3.229765 6.839768 6.945337 7.019360 4.999749 5.231082 3.528813 0.000000 4.877375 5.887419 5.138163 4.737658 6.217719 4.890533 5.598791 3.601683 4.950475 3.427618 7.073389 5.083641 2.738853 7.856556 7.964640 2.151643 6.004872 1.084650 3.388290 2.142875 3.872820 5.451808 3.376775 5.749897 4.195647 5.437744 5.409932 3.146400 3.105710 7.219303 4.587723 6.140339 2.406956 3.633686 6.065006 7.926323 8.898139 7.608351 8.084635 8.982130 7.759178 6.673146 0.000000 4.876491 4.260534 5.137242 5.552377 5.500863 4.383671 5.513109 3.240050 5.207146 4.294675 6.354109 5.314021 2.726044 7.470074 7.219426 2.153241 5.116350 3.388254 1.085026 3.872913 2.141770 5.713359 3.377189 6.316781 2.675364 4.971944 6.194530 5.000360 4.129655 5.846956 5.701081 6.225436 3.739134 2.560386 3.940684 8.087532 8.199301 7.233846 7.883863 7.944010 6.772268 5.176662 4.289336 0.000000 2.873172 7.799713 7.440297 7.058506 8.234957 6.973012 7.593517 5.487430 6.640272 5.225870 8.961705 7.424561 4.692449 9.606547 10.039419 3.416941 8.128435 2.158712 3.870719 1.082814 3.406768 7.567346 2.153024 7.899280 5.692770 6.835222 7.027265 5.215072 4.462196 8.934577 7.011069 8.490225 4.708032 5.437708 7.750847 9.779782 10.617958 9.140443 10.268532 10.986845 9.881145 8.712935 2.474304 4.955715 0.000000 2.872227 6.654636 7.439194 7.630036 7.706421 6.626167 7.530010 5.256247 6.833829 5.832317 8.403930 7.584041 4.684580 9.292054 9.457347 3.417666 7.494103 3.871030 2.157765 3.406298 1.082846 7.757877 2.153956 8.321463 4.683544 6.469682 7.648659 6.506072 5.228105 7.864479 7.786406 8.551626 5.510608 4.785625 6.226474 9.910777 10.037879 8.830125 10.110409 10.153431 9.124479 7.624733 4.955646 2.473741 4.298563 0.000000 9.313218 5.748270 3.138977 2.099839 2.153796 5.520256 6.888218 5.621744 7.572391 6.599888 7.947273 4.490954 4.550320 9.298183 7.770328 5.475855 3.142773 5.963589 6.295314 7.106602 7.388901 1.078920 7.730740 6.784327 6.347277 8.219199 8.304634 6.229117 7.209354 8.167109 4.571403 5.052786 3.976326 4.031599 6.518676 9.330438 10.070378 9.710398 7.780985 8.708183 6.959639 4.167595 5.695862 6.298926 7.677341 8.135377 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300662 0.1286313 0.1013849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 6.29D-07 NBFU= 656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 669 669 669 669 669 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39209701079 -1400.39209701 1 1.395099308688e+03 -7.456672556700e+03 2.571915900921e+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 5.0822 243.96 0.0088 0.000 87 91 -0.11695 88 90 0.11744 88 91 -0.31439 89 90 0.58499 89 91 0.16646 -1400.20533011 2 Singlet-A 5.5836 222.05 0.2391 0.000 88 90 0.24924 89 90 -0.19926 89 91 0.61814 3 Singlet-A 5.7842 214.35 0.0021 0.000 89 92 -0.29780 89 93 0.47016 89 94 0.36344 89 95 -0.16790 4 Singlet-A 5.8771 210.96 0.0015 0.000 89 92 0.63012 89 93 0.18073 89 94 0.21412 5 Singlet-A 6.0370 205.37 0.0044 0.000 89 93 -0.38774 89 94 0.54485 89 95 0.19106 6 Singlet-A 6.0632 204.49 0.0062 0.000 86 90 -0.11263 87 90 0.63574 88 90 -0.23557 88 91 0.10563 7 Singlet-A 6.1585 201.32 0.0381 0.000 87 91 0.63632 88 90 -0.13510 88 91 -0.24274 8 Singlet-A 6.2994 196.82 0.0558 0.000 86 90 0.60180 87 90 0.16474 88 91 -0.25176 89 90 -0.15563 9 Singlet-A 6.3149 196.34 0.0039 0.000 86 92 -0.22207 87 92 0.58327 88 92 -0.26701 10 Singlet-A 6.3538 195.13 0.2758 0.000 86 90 0.25834 86 91 -0.30118 87 90 -0.16070 88 90 -0.27702 88 91 0.35624 89 90 0.18887 89 91 0.15615 PT57691.800S Mon Aug 30 22:29:40 2021 GINC-DEPAZ06 PAULAPLA 30-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.392097 RMSD=3.278e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 6.2715273113 1.0919394327 -0.3644650174 0 -2.1755515664 -0.8932973864 -1.4186018668 0 -2.7268838478 1.4293491327 0.1766234167 0 -2.395790731 2.4884648693 0.9682591498 0 -2.9372739941 3.1994720533 -1.1063254175 0 -1.7762191867 -0.9366953842 -0.0382726274 0 -1.9901564381 -2.3468414552 0.6612140988 0 -0.2451791381 -0.670393721 0.0781987133 0 -0.5758097478 -2.8098796859 1.0680349941 0 0.1984591849 -1.5084952078 1.2786433961 0 -2.8065686625 -3.3795578978 -0.1397396879 0 -2.6948743564 0.0579667786 0.6938636916 0 0.2225538367 0.7926868738 0.0819648215 0 -2.7542190055 -4.7589485689 0.5351099836 0 -4.2723983741 -2.9552874831 -0.3110973824 0 1.7252541733 0.8994546942 -0.0271765066 0 -3.0490305979 1.8759122041 -1.0482042088 0 2.5188896211 1.1322443098 1.100535719 0 2.3623636348 0.7272019459 -1.2620130709 0 3.9095650956 1.1933869489 1.009831393 0 3.7497848419 0.7840369975 -1.3768985573 0 -2.5334285866 3.5192397493 0.1538053968 0 4.5065258423 1.0162567281 -0.2327163743 0 -2.5442378929 -2.1599016593 1.589647354 0 0.1850016249 -1.1468728128 -0.8137445373 0 -0.1160453242 -3.378605827 0.2510015486 0 -0.5911969649 -3.4537643076 1.9491490626 0 -0.1076463484 -1.0202956507 2.2120468046 0 1.2810071265 -1.6463468202 1.3146497292 0 -2.352719486 -3.4761828098 -1.1339207773 0 -2.3852788035 0.1342159534 1.7339154234 0 -3.7138203609 -0.3295419052 0.6687205994 0 -0.1087692527 1.2817016119 0.9990807542 0 -0.2359866614 1.3229358833 -0.7577214047 0 -1.6009916388 -1.4862834094 -1.9179319593 0 -3.1404770105 -4.7033954665 1.5592747795 0 -3.3716646901 -5.4754770109 -0.0153698963 0 -1.7397093014 -5.1611925465 0.57958981 0 -4.7588241298 -2.8640101267 0.6667323017 0 -4.8241496934 -3.704419805 -0.8877673175 0 -4.3673987702 -1.9992412769 -0.826760418 0 -3.3561720663 1.2240067462 -1.846866736 0 2.0477139098 1.267396363 2.0681058682 0 1.7669384196 0.546395029 -2.1508662217 0 4.5132274277 1.3757098007 1.890079426 0 4.231286231 0.6531352363 -2.3379270967 0 -2.3426290273 4.5299538123 0.4795667712 Gaussian 16 30-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/water/CONF34/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRR CONF34 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 2089.3150135382 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 -0.0578524348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.741025 0.000000 9.020977 2.871132 0.000000 8.879687 4.145109 1.363098 0.000000 9.475973 4.174745 2.196260 2.258902 0.000000 8.305901 1.437588 2.558928 3.623355 4.426812 0.000000 9.007366 2.544169 3.877784 4.861996 5.897696 1.588573 0.000000 6.765296 2.452842 3.252302 3.923739 4.860693 1.558386 2.489042 0.000000 8.010136 3.523610 4.836610 5.603101 6.812978 2.484697 1.542817 2.380440 0.000000 6.807659 3.645480 4.289873 4.775161 6.138881 2.441429 2.423650 1.529803 1.528872 0.000000 10.122086 2.866210 4.819961 5.985824 6.650940 2.653204 1.540960 3.734673 2.599911 3.813513 0.000000 9.087657 2.374260 1.466033 2.464156 3.628842 1.539254 2.506152 2.628794 3.585385 3.341729 3.538919 0.000000 6.072803 3.293198 3.018854 3.242978 4.145981 2.645811 3.884360 1.536032 3.819451 2.593850 5.160655 3.070117 0.000000 10.793805 4.369795 6.198733 7.269188 8.127993 3.986837 2.533368 4.818748 2.971253 4.453830 1.536516 4.819896 6.315629 0.000000 11.294125 3.142473 4.674561 5.898546 6.347914 3.221810 2.554256 4.646589 3.948154 4.960751 1.535586 3.546580 5.865697 2.504821 0.000000 4.562830 4.512905 4.488191 4.527566 5.309784 3.953718 4.981626 2.521534 4.500394 3.135999 6.233782 4.556922 1.510437 7.238741 7.135228 0.000000 9.378428 2.927231 1.342907 2.206370 1.329541 3.248195 4.677069 3.951461 5.705430 5.235898 5.338920 2.542666 3.626834 6.827531 5.037901 4.978932 0.000000 4.028665 5.699706 5.334794 5.100090 6.238060 4.901567 5.712139 3.454671 5.011842 3.519890 7.089087 5.338800 2.534945 7.926634 8.051225 1.398493 6.014305 0.000000 4.027429 4.821121 5.335084 5.542219 5.850001 4.625361 5.665066 3.247879 5.154894 4.016934 6.696479 5.463423 2.527717 7.714073 7.647551 1.400143 5.536103 2.402123 0.000000 2.734565 6.876059 6.692710 6.437116 7.441888 6.161486 6.889228 4.647958 6.012331 4.598340 8.206083 6.708773 3.823029 8.947719 9.268273 2.435774 7.288580 1.394971 2.787909 0.000000 2.734778 6.158312 6.691569 6.795067 7.115075 5.940502 6.848593 4.493597 6.132268 4.991946 7.864595 6.808000 3.817030 8.756856 8.914814 2.435938 6.893774 2.788195 1.393329 2.426845 0.000000 9.148095 4.697981 2.098949 1.320900 1.361349 4.523894 5.912996 4.774393 6.687738 5.831517 6.910440 3.506870 3.877459 8.289906 6.720093 5.003240 2.100285 5.667448 5.811093 6.903227 7.021621 0.000000 1.771529 7.050027 7.256750 7.159030 7.806393 6.582151 7.369968 5.051748 6.493182 5.217089 8.533064 7.323731 4.301328 9.309187 9.635809 2.791301 7.647906 2.396187 2.395921 1.389843 1.391307 7.481663 0.000000 9.597434 3.284780 3.861699 4.692065 6.012124 2.176283 1.097242 3.128703 2.137583 2.836096 2.132407 2.396677 4.318104 2.812683 2.689239 5.495666 4.847770 6.059102 6.367266 7.296047 7.555256 5.857850 7.944952 0.000000 6.500764 2.449972 4.012085 4.801219 5.359564 2.119415 2.889073 1.098932 2.624027 2.123450 3.793238 3.466729 2.136726 4.848249 4.836469 2.679277 4.432963 3.782311 2.907577 4.761787 4.093072 5.486221 4.867473 3.775085 0.000000 7.820848 3.633992 5.471603 6.335157 7.285106 2.966949 2.178326 2.716790 1.096529 2.156913 2.718749 4.319319 4.188425 2.990990 4.215498 4.665787 6.156322 5.292670 5.028855 6.138769 5.909509 7.309820 6.396637 3.028751 2.490973 0.000000 8.550627 4.517512 5.616743 6.287193 7.688014 3.419029 2.200260 3.371548 1.091415 2.203907 3.045790 4.281758 4.709662 2.895113 4.348383 5.312469 6.590184 5.605734 6.042811 6.537216 6.918502 7.457768 7.122387 2.370167 3.682094 1.764971 0.000000 7.196791 4.180188 4.123604 4.369670 6.068346 2.802688 2.776446 2.166715 2.174983 1.096942 4.287330 3.187676 2.816591 4.877908 5.239810 3.472620 5.260133 3.573175 4.606928 4.741698 5.569194 5.543299 5.604908 2.760989 3.042545 3.067148 2.494936 0.000000 5.934891 4.470520 5.178629 5.543960 6.865637 3.417695 3.408545 2.193294 2.205084 1.091883 4.671996 4.370091 2.930652 5.155485 5.932680 2.911865 6.061239 3.049388 3.666368 3.881536 4.387033 6.525394 4.459571 3.869349 2.445560 2.466541 2.678525 1.767942 0.000000 9.789660 2.604559 5.091343 6.324400 6.701256 2.825207 2.151598 3.712602 2.906884 4.025018 1.097138 3.993505 5.131633 2.142978 2.152565 6.082841 5.397881 7.068449 6.317979 8.100417 7.446413 7.115253 8.248844 3.031023 3.459512 2.632535 3.550885 4.718817 4.748449 0.000000 8.958835 3.322369 2.054075 2.475647 4.215147 2.158345 2.731750 2.822910 3.519272 3.095396 4.004332 1.087829 3.156472 5.051367 4.157924 4.536906 3.348770 5.044611 5.645115 6.424267 6.909301 3.738594 7.220984 2.304139 3.839023 4.437158 4.017295 2.597906 4.097297 4.610914 0.000000 10.138799 2.653489 2.076030 3.125394 4.025885 2.150064 2.653407 3.535020 4.019781 4.131328 3.283186 1.090434 4.135060 4.534129 2.857725 5.619452 2.872943 6.416382 6.462542 7.781496 7.818569 4.058520 8.378416 2.359289 4.250476 4.734476 4.599026 3.982899 5.205718 3.873430 1.764861 0.000000 6.527132 3.853232 2.748229 2.586058 4.013853 2.962731 4.101231 2.162708 4.118728 2.820947 5.504759 2.877260 1.090877 6.610834 6.083128 2.136108 3.631749 2.633861 3.395072 4.019319 4.558661 3.405883 4.784217 4.257336 3.044768 4.719973 4.853865 2.602014 3.256460 5.676484 2.653149 3.962529 0.000000 6.523477 3.018338 2.662497 3.000370 3.307547 2.827695 4.307871 2.161530 4.530897 3.514616 5.394742 3.123039 1.093845 6.708370 5.898753 2.135298 2.881558 3.328487 2.713049 4.508506 4.069418 3.306489 4.781329 4.792528 2.506058 4.810031 5.501835 3.785067 3.925893 5.258671 3.498681 4.106184 1.761885 0.000000 8.428348 0.964926 3.762407 4.975985 4.939702 1.966182 2.746635 2.547242 3.423288 3.668325 2.863542 3.225332 3.538165 4.249434 3.446201 4.508948 3.762659 5.739447 4.586713 6.791073 5.837626 5.496981 6.812080 3.694129 2.127017 3.238861 4.454771 4.416328 4.333719 2.267039 4.071500 3.534525 4.289223 3.331822 0.000000 11.219292 4.931093 6.300265 7.254427 8.342783 4.312932 2.771840 5.180872 3.225560 4.629756 2.179608 4.859842 6.610548 1.095990 2.799182 7.588419 7.077754 8.142086 8.229964 9.207444 9.284866 8.363945 9.716085 2.612620 5.416538 3.551596 2.865730 4.815537 5.380977 3.062665 4.899317 4.500267 6.732493 7.079633 4.981043 0.000000 11.672360 4.939243 6.937523 8.083578 8.754063 4.811082 3.486358 5.733454 4.011980 5.491557 2.174322 5.619614 7.226186 1.094386 2.692607 8.162014 7.430596 8.922211 8.538526 9.926787 9.578639 9.035275 10.210570 3.775415 5.658983 3.881608 3.959502 5.955153 6.170782 2.507306 5.958323 5.202470 7.571992 7.523429 4.761165 1.768916 0.000000 10.206508 4.732616 6.676237 7.687572 8.612618 4.269598 2.826651 4.759442 2.668691 4.193730 2.197691 5.307073 6.288624 1.092249 3.474745 7.007538 7.340632 7.616718 7.408893 8.513524 8.325151 8.727038 8.822481 3.267297 4.664832 2.433489 2.471858 4.740841 4.692460 2.480153 5.458075 5.220144 6.659341 6.789220 4.445426 1.769608 1.765228 0.000000 11.763569 3.860780 4.775136 5.858655 6.574770 3.620429 2.816561 5.052852 4.202569 5.175569 2.174279 3.577509 6.207053 2.761622 1.095944 7.529173 5.322712 8.314045 8.205375 9.577116 9.480564 6.779481 10.085246 2.500387 5.438914 4.689673 4.400173 5.236481 6.195326 3.066993 3.970133 2.741453 6.238621 6.325792 4.307032 2.607493 3.034672 3.794693 0.000000 12.099296 3.898624 5.646861 6.906054 7.160432 4.203786 3.503410 5.577219 4.761697 5.894236 2.176170 4.603360 6.828877 2.724192 1.094613 8.051768 5.858062 9.014815 8.451349 10.191524 9.690090 7.649414 10.477375 3.704203 5.624778 4.854812 5.101844 6.249702 6.808762 2.494123 5.249422 3.878825 7.117332 6.807529 4.046000 3.133803 2.451007 3.713367 1.768340 0.000000 11.088546 2.525388 3.931069 5.220042 5.399077 2.909455 2.825982 4.424645 4.315499 5.051793 2.193960 3.056426 5.448698 3.474626 1.090393 6.794276 4.099262 7.806513 7.274107 9.059474 8.598718 5.897337 9.391094 3.031296 4.631528 4.597632 4.907241 5.323361 6.051005 2.516870 3.877822 2.334850 5.677518 5.301905 3.017746 3.809324 3.705949 4.345171 1.769621 1.766346 0.000000 9.742051 2.461758 2.129010 3.232046 2.150893 3.230464 4.572464 4.119819 5.700816 5.465417 4.940562 2.872677 4.088240 6.467760 4.545829 5.407171 1.075722 6.573580 5.769794 7.807215 7.135059 3.153996 8.029362 4.890777 4.385011 6.006956 6.628451 5.662561 6.303772 4.858703 3.866818 2.978188 4.318376 3.306294 3.229765 6.839768 6.945337 7.019360 4.999749 5.231082 3.528813 0.000000 4.877375 5.887419 5.138163 4.737658 6.217719 4.890533 5.598791 3.601683 4.950475 3.427618 7.073389 5.083641 2.738853 7.856556 7.964640 2.151643 6.004872 1.084650 3.388290 2.142875 3.872820 5.451808 3.376775 5.749897 4.195647 5.437744 5.409932 3.146400 3.105710 7.219303 4.587723 6.140339 2.406956 3.633686 6.065006 7.926323 8.898139 7.608351 8.084635 8.982130 7.759178 6.673146 0.000000 4.876491 4.260534 5.137242 5.552377 5.500863 4.383671 5.513109 3.240050 5.207146 4.294675 6.354109 5.314021 2.726044 7.470074 7.219426 2.153241 5.116350 3.388254 1.085026 3.872913 2.141770 5.713359 3.377189 6.316781 2.675364 4.971944 6.194530 5.000360 4.129655 5.846956 5.701081 6.225436 3.739134 2.560386 3.940684 8.087532 8.199301 7.233846 7.883863 7.944010 6.772268 5.176662 4.289336 0.000000 2.873172 7.799713 7.440297 7.058506 8.234957 6.973012 7.593517 5.487430 6.640272 5.225870 8.961705 7.424561 4.692449 9.606547 10.039419 3.416941 8.128435 2.158712 3.870719 1.082814 3.406768 7.567346 2.153024 7.899280 5.692770 6.835222 7.027265 5.215072 4.462196 8.934577 7.011069 8.490225 4.708032 5.437708 7.750847 9.779782 10.617958 9.140443 10.268532 10.986845 9.881145 8.712935 2.474304 4.955715 0.000000 2.872227 6.654636 7.439194 7.630036 7.706421 6.626167 7.530010 5.256247 6.833829 5.832317 8.403930 7.584041 4.684580 9.292054 9.457347 3.417666 7.494103 3.871030 2.157765 3.406298 1.082846 7.757877 2.153956 8.321463 4.683544 6.469682 7.648659 6.506072 5.228105 7.864479 7.786406 8.551626 5.510608 4.785625 6.226474 9.910777 10.037879 8.830125 10.110409 10.153431 9.124479 7.624733 4.955646 2.473741 4.298563 0.000000 9.313218 5.748270 3.138977 2.099839 2.153796 5.520256 6.888218 5.621744 7.572391 6.599888 7.947273 4.490954 4.550320 9.298183 7.770328 5.475855 3.142773 5.963589 6.295314 7.106602 7.388901 1.078920 7.730740 6.784327 6.347277 8.219199 8.304634 6.229117 7.209354 8.167109 4.571403 5.052786 3.976326 4.031599 6.518676 9.330438 10.070378 9.710398 7.780985 8.708183 6.959639 4.167595 5.695862 6.298926 7.677341 8.135377 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300662 0.1286313 0.1013849 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= 1.09D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 7.51D-07 NBFU= 1118 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= 1232 1232 1232 1232 1232 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39843898385 -1400.45620909752 -0.057770113672 -1400.45618412690 0.000024970626 -1400.45647959055 -0.000295463650 -1400.45650522676 -0.000025636210 -1400.45650887510 -0.000003648346 -1400.45650912777 -0.000000252663 -1400.45650914962 -0.000000021851 -1400.45650915320 -0.000000003587 -1400.45650915343 -0.000000000225 -1400.45650915365 -0.000000000218 -1400.45650915363 0.000000000016 -1400.45650915 12 1.394819102524e+03 -7.456742429510e+03 2.572201567753e+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. PT48093.300S Mon Aug 30 23:03:12 2021 GINC-DEPAZ06 PAULAPLA 30-Aug-2021 0 Single Point ipconazole_RRR CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4565092 RMSD=3.262e-09 Dipole=-0.6753995,-2.5801538,0.4689869 Quadrupole=-12.1261736,-0.3162409,12.4424145,7.2118177,-2.6340041,6.0157513 PG=C01 [X(C18H24Cl1N3O1)] 0 6.2715273113 1.0919394327 -0.3644650174 0 -2.1755515664 -0.8932973864 -1.4186018668 0 -2.7268838478 1.4293491327 0.1766234167 0 -2.395790731 2.4884648693 0.9682591498 0 -2.9372739941 3.1994720533 -1.1063254175 0 -1.7762191867 -0.9366953842 -0.0382726274 0 -1.9901564381 -2.3468414552 0.6612140988 0 -0.2451791381 -0.670393721 0.0781987133 0 -0.5758097478 -2.8098796859 1.0680349941 0 0.1984591849 -1.5084952078 1.2786433961 0 -2.8065686625 -3.3795578978 -0.1397396879 0 -2.6948743564 0.0579667786 0.6938636916 0 0.2225538367 0.7926868738 0.0819648215 0 -2.7542190055 -4.7589485689 0.5351099836 0 -4.2723983741 -2.9552874831 -0.3110973824 0 1.7252541733 0.8994546942 -0.0271765066 0 -3.0490305979 1.8759122041 -1.0482042088 0 2.5188896211 1.1322443098 1.100535719 0 2.3623636348 0.7272019459 -1.2620130709 0 3.9095650956 1.1933869489 1.009831393 0 3.7497848419 0.7840369975 -1.3768985573 0 -2.5334285866 3.5192397493 0.1538053968 0 4.5065258423 1.0162567281 -0.2327163743 0 -2.5442378929 -2.1599016593 1.589647354 0 0.1850016249 -1.1468728128 -0.8137445373 0 -0.1160453242 -3.378605827 0.2510015486 0 -0.5911969649 -3.4537643076 1.9491490626 0 -0.1076463484 -1.0202956507 2.2120468046 0 1.2810071265 -1.6463468202 1.3146497292 0 -2.352719486 -3.4761828098 -1.1339207773 0 -2.3852788035 0.1342159534 1.7339154234 0 -3.7138203609 -0.3295419052 0.6687205994 0 -0.1087692527 1.2817016119 0.9990807542 0 -0.2359866614 1.3229358833 -0.7577214047 0 -1.6009916388 -1.4862834094 -1.9179319593 0 -3.1404770105 -4.7033954665 1.5592747795 0 -3.3716646901 -5.4754770109 -0.0153698963 0 -1.7397093014 -5.1611925465 0.57958981 0 -4.7588241298 -2.8640101267 0.6667323017 0 -4.8241496934 -3.704419805 -0.8877673175 0 -4.3673987702 -1.9992412769 -0.826760418 0 -3.3561720663 1.2240067462 -1.846866736 0 2.0477139098 1.267396363 2.0681058682 0 1.7669384196 0.546395029 -2.1508662217 0 4.5132274277 1.3757098007 1.890079426 0 4.231286231 0.6531352363 -2.3379270967 0 -2.3426290273 4.5299538123 0.4795667712