Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization metconazole_cis CONF2 gas EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.163,.9138,.5959;-1.3364,.3346,-1.5017;-.478,-2.1458,-.1513;-.3369,-2.2898,-1.4717;-.5137,-4.2932,-.4964;-1.5975,.082,-.145;-3.064,-.4304,.0451;-1.6,1.4544,.5838;-3.8513,.8632,-.1971;-3.0585,1.9614,.509;-.5141,-.83,.4519;-.6185,2.4976,.0368;-3.3146,-.9216,1.4745;-3.5112,-1.5157,-.9306;.8328,2.1304,.1595;-.5804,-3.3521,.4146;1.5742,1.7165,-.9427;1.4688,2.1691,1.3976;2.904,1.3447,-.8181;2.7954,1.7968,1.5429;-.3683,-3.5932,-1.6344;3.5069,1.3822,.4284;-1.3401,1.2791,1.6337;-4.8813,.7845,.1579;-3.8978,1.0618,-1.2696;-3.1213,2.9083,-.0295;-3.4488,2.1528,1.51;-.673,-.9709,1.5199;.4674,-.3729,.3269;-.7946,3.4239,.5927;-.8635,2.7155,-1.0029;-4.3807,-1.101,1.6223;-2.8104,-1.8677,1.68;-3.0025,-.2073,2.2387;-3.0568,-2.4872,-.735;-4.5914,-1.6538,-.8445;-3.3073,-1.2432,-1.9653;-1.0534,-.4899,-1.9253;-.6961,-3.4967,1.4778;1.1001,1.6693,-1.9139;.9193,2.5005,2.2715;3.4658,1.0234,-1.6845;3.2745,1.8341,2.5116;-.2799,-4.0485,-2.608; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587651/Gau-29616.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587651/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF2/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metconazole_cis CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7291 1.4045 0.9692 1.3356 1.4479 1.3364 1.3138 1.3115 1.344 1.565 1.5538 1.5369 1.5336 1.5321 1.5264 1.5459 1.5332 1.0957 1.5275 1.0923 1.0917 1.0912 1.0913 1.089 1.0899 1.5021 1.0945 1.0902 1.0912 1.0916 1.0916 1.0902 1.0923 1.0892 1.3914 1.3924 1.0792 1.3864 1.0818 1.3855 1.0841 1.3852 1.0813 1.3858 1.0813 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.8706 120.8251 109.2342 129.9375 103.1111 102.7 110.5146 107.1283 110.5344 103.342 114.7768 110.0663 100.6999 111.81 115.452 109.4998 110.3881 108.6941 105.571 115.6327 107.9258 111.3191 108.8167 107.3887 105.4837 111.8414 109.2973 113.0137 110.2082 106.9926 106.0377 111.2703 110.5222 111.4606 111.3812 106.252 113.2708 107.1402 108.118 110.7766 109.9616 107.3471 115.0266 106.9609 109.4153 108.7116 110.1093 106.2044 109.8073 112.2066 113.3681 106.4519 106.9855 107.6592 113.3778 109.2246 111.9902 106.5792 108.3796 106.9574 121.5254 120.4739 117.987 110.4674 123.1198 126.4122 121.3126 119.3812 119.2996 121.5413 119.5852 118.8731 119.412 120.3971 120.1903 119.1879 120.5936 120.2174 114.4863 121.918 123.5954 119.7837 119.6604 120.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -85.7759 162.3149 42.3925 -179.1297 0.2829 55.4068 177.8675 -66.7153 -123.8698 -1.4091 114.008 -0.1354 179.5933 179.2067 -1.0646 -0.3497 179.8496 -0.0733 -179.7909 0.2719 -179.9311 -72.688 171.1115 46.1661 41.6373 -74.5631 160.4914 161.4948 45.2943 -79.6511 89.4204 -34.1057 -154.3444 -27.3214 -150.8476 88.9137 -150.3581 86.1157 -34.123 -63.6235 175.9596 57.4646 62.1834 -58.2334 -176.7284 178.2355 57.8187 -60.6763 -40.953 -164.1883 77.5219 76.9528 -46.2824 -164.5722 -163.4201 73.3447 -44.9451 169.8863 -71.9387 50.2915 59.1631 177.3381 -60.4318 -61.4994 56.6756 178.9057 72.6265 -168.6907 -50.4001 -174.0293 -55.3464 62.9442 -53.9165 64.7664 -176.9431 2.1796 -119.18 123.0196 128.395 7.0354 -110.765 -113.4471 125.1933 7.393 -63.688 175.4792 60.8439 175.8569 55.0241 -59.6111 56.8423 -63.9905 -178.6258 24.5662 145.8034 -95.7169 147.0524 -91.7104 26.7693 -93.2979 27.9393 146.419 105.0185 -73.6025 -135.1108 46.2682 -19.1487 162.2303 -178.2655 0.789 0.3886 179.4431 178.0458 -2.1616 -0.6231 179.1696 0.1638 179.8735 -178.8914 0.8183 0.2986 179.9136 -179.4954 0.1195 179.7305 -0.5032 0.0202 179.7865 -179.9573 0.2761 0.4263 -179.3403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 2034.7993433219 44 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= 624 RedAO= T EigKep= 1.00D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 Berny optimization. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00336 0.00352 0.00420 0.00619 0.00746 0.00829 0.01024 0.01614 0.01665 0.01888 0.02197 0.02228 0.02241 0.02247 0.02260 0.02277 0.02278 0.02280 0.02281 0.02412 0.02561 0.02623 0.02659 0.03154 0.03920 0.03992 0.04160 0.04279 0.04526 0.04730 0.05038 0.05221 0.05255 0.05323 0.05432 0.05484 0.05560 0.05635 0.05735 0.05775 0.06425 0.06781 0.07209 0.07264 0.07935 0.09494 0.09619 0.09735 0.10307 0.12140 0.13072 0.13455 0.14429 0.15330 0.15708 0.15929 0.15973 0.15993 0.16000 0.16000 0.16000 0.16000 0.16007 0.16020 0.16066 0.16106 0.16651 0.17165 0.18883 0.19912 0.22000 0.23238 0.23546 0.24215 0.24610 0.24957 0.25001 0.26129 0.26818 0.27852 0.28117 0.28827 0.29150 0.29181 0.29570 0.30685 0.32447 0.32939 0.33369 0.34207 0.34310 0.34549 0.34566 0.34617 0.34640 0.34667 0.34678 0.34694 0.34747 0.34795 0.34834 0.34950 0.35085 0.35509 0.35770 0.35821 0.35837 0.36093 0.36166 0.36453 0.38953 0.41425 0.43201 0.43406 0.43845 0.47223 0.47665 0.48096 0.49310 0.49546 0.53463 0.54082 0.56637 0.60232 0.66362 -1.01204640e-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 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 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 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1.95174 1.90300 1.87684 1.84275 1.95169 1.89415 1.97635 1.91740 1.88029 1.84934 1.94062 1.92533 1.94624 1.94113 1.86254 1.97571 1.86800 1.88404 1.93480 1.90759 1.89115 2.00447 1.86856 1.89390 1.90149 1.91917 1.87126 1.91228 1.94903 1.96974 1.86767 1.87439 1.88648 1.96606 1.90735 1.94029 1.87296 1.89416 1.87990 2.11673 2.10400 2.06190 1.92964 2.14568 2.20786 2.11698 2.07894 2.08676 2.12012 2.08661 2.07646 2.07953 2.10808 2.09554 2.07622 2.11122 2.09574 2.00017 2.12554 2.15746 2.08687 2.08479 2.11152 -1.50455 2.81957 0.72735 -3.10861 0.00325 0.99683 3.13376 -1.11701 -2.10802 0.02891 2.06132 -0.00049 3.13711 3.10769 -0.03790 -0.00509 3.13984 -0.00244 -3.13986 0.00483 -3.14017 -1.27913 2.96878 0.79389 0.71535 -1.31993 2.78836 2.82706 0.79179 -1.38311 1.57892 -0.58239 -2.67481 -0.45328 -2.61459 1.57618 -2.62055 1.50133 -0.59109 -1.11351 3.07038 0.98699 1.06676 -1.03253 -3.11592 3.11460 1.01530 -1.06808 -0.72008 -2.87669 1.33479 1.33780 -0.81881 -2.89051 -2.84139 1.28519 -0.78652 2.96900 -1.24809 0.88138 1.03791 3.10400 -1.04972 -1.08516 0.98093 3.11039 1.23481 -2.96826 -0.89554 -3.08029 -1.00018 1.07254 -0.96556 1.11456 -3.09591 0.00942 -2.10811 2.11222 2.20748 0.08995 -1.97291 -2.00255 2.16311 0.10025 -1.12695 3.04279 1.02834 3.05443 0.94098 -1.07347 0.96582 -1.14763 3.12111 0.45174 2.56564 -1.64077 2.59266 -1.57662 0.50015 -1.58745 0.52645 2.60323 1.82026 -1.28496 -2.36759 0.81037 -0.32151 2.85646 -3.09497 0.01258 0.01111 3.11866 3.09298 -0.04643 -0.01336 3.13041 0.00027 3.13369 -3.10713 0.02629 0.00416 -3.14136 -3.13960 -0.00194 3.13350 -0.00990 0.00001 3.13979 -3.13567 0.00773 0.00981 -3.12997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001224 0.000230 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.992995e-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 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7615 1.4286 0.9716 1.3585 1.4612 1.3473 1.3254 1.3238 1.3572 1.5761 1.5638 1.5434 1.5434 1.5424 1.5342 1.5565 1.5434 1.0948 1.5375 1.0934 1.0926 1.0924 1.0932 1.089 1.0887 1.5104 1.0956 1.0908 1.0935 1.0929 1.093 1.0917 1.0944 1.0907 1.3982 1.3993 1.079 1.3934 1.0832 1.3928 1.0857 1.3911 1.0826 1.3917 1.0827 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.3211 120.7338 109.1122 130.1272 102.9014 102.8238 110.0716 107.0097 109.705 103.8648 115.2925 110.4734 100.4247 111.7592 114.6366 110.0042 110.7874 108.9654 105.4904 115.1995 107.5735 111.8231 109.0322 107.5374 105.5848 111.8221 108.5291 113.2372 109.8581 107.7295 105.9616 111.1865 110.3151 111.5068 111.2242 106.7136 113.2005 107.032 107.9442 110.858 109.2988 108.3499 114.8494 107.0636 108.5105 108.9496 109.9577 107.2129 109.5666 111.6731 112.8602 107.0061 107.3925 108.0866 112.651 109.2817 111.172 107.3096 108.527 107.7096 121.2771 120.5516 118.1396 110.5608 122.9403 126.4985 121.2937 119.1152 119.5626 121.4733 119.5534 118.9732 119.146 120.7851 120.0673 118.9559 120.9646 120.0791 114.601 121.7856 123.6131 119.5666 119.4477 120.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -86.1973 161.5572 41.6836 -178.1287 0.17 57.1002 179.5425 -64.0149 -120.7972 1.6451 118.0877 -0.0125 179.7526 178.0749 -2.16 -0.2792 179.9041 -0.1472 -179.902 0.2734 -179.9138 -73.2901 170.0977 45.485 40.9765 -75.6357 159.7516 161.9806 45.3684 -79.2443 90.4615 -33.3691 -153.2602 -25.9728 -149.8034 90.3054 -150.159 86.0104 -33.8807 -63.8072 175.9056 56.5402 61.1128 -59.1744 -178.5399 178.4568 58.1696 -61.1958 -41.237 -164.8032 76.5005 76.6746 -46.8916 -165.5879 -162.785 73.6488 -45.0475 170.1147 -71.509 50.5027 59.4656 177.8418 -60.1465 -62.1674 56.2088 178.2205 70.7595 -170.0608 -51.304 -176.4713 -57.2916 61.4652 -55.3156 63.8641 -177.379 0.5539 -120.7661 121.0445 126.4917 5.1718 -113.0177 -114.7253 123.9548 5.7653 -64.5693 174.333 58.916 175.0076 53.9099 -61.5071 55.3417 -65.7559 178.827 25.8608 146.9742 -94.0373 148.527 -90.3596 28.6289 -90.9799 30.1335 149.1221 104.3069 -73.6088 -135.6331 46.4513 -18.4038 163.6805 -177.3283 0.721 0.6361 178.6855 177.2151 -2.6605 -0.7648 179.3596 0.015 179.5465 -178.0258 1.5057 0.2372 -179.9868 -179.8865 -0.1105 179.5354 -0.5675 0.0005 179.8976 -179.6594 0.4433 0.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582852993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.163,.9138,.5959;-1.3364,.3346,-1.5017;-.478,-2.1458,-.1513;-.3369,-2.2898,-1.4717;-.5137,-4.2933,-.4964;-1.5975,.0821,-.145;-3.064,-.4304,.0451;-1.6,1.4544,.5838;-3.8513,.8632,-.1971;-3.0585,1.9614,.509;-.5141,-.83,.4519;-.6185,2.4976,.0368;-3.3146,-.9216,1.4745;-3.5113,-1.5157,-.9306;.8328,2.1304,.1595;-.5804,-3.3521,.4146;1.5743,1.7165,-.9427;1.4688,2.1691,1.3976;2.904,1.3447,-.8181;2.7954,1.7968,1.5429;-.3683,-3.5932,-1.6344;3.5069,1.3822,.4284;-1.3401,1.2791,1.6337;-4.8813,.7845,.1579;-3.8978,1.0618,-1.2696;-3.1213,2.9083,-.0295;-3.4488,2.1528,1.51;-.673,-.9709,1.5199;.4674,-.3729,.3269;-.7946,3.4239,.5927;-.8635,2.7155,-1.0029;-4.3807,-1.101,1.6223;-2.8104,-1.8677,1.68;-3.0025,-.2073,2.2387;-3.0568,-2.4872,-.735;-4.5914,-1.6538,-.8445;-3.3073,-1.2432,-1.9653;-1.0534,-.4899,-1.9253;-.6961,-3.4967,1.4778;1.1001,1.6693,-1.9139;.9193,2.5005,2.2715;3.4658,1.0234,-1.6844;3.2745,1.8341,2.5116;-.2799,-4.0485,-2.608; 0.000000 6.853972 0.000000 6.460688 2.951787 0.000000 6.692291 2.808502 1.335643 0.000000 7.780170 4.806754 2.175254 2.235212 0.000000 6.851658 1.404512 2.493365 2.995847 4.521229 0.000000 8.354236 2.441825 3.109432 3.632497 4.660344 1.565006 0.000000 6.784532 2.381720 3.841989 4.454153 5.948298 1.553850 2.446635 0.000000 9.049244 2.882050 4.520564 4.890513 6.149651 2.385877 1.533603 2.455168 0.000000 8.288408 3.107253 4.895319 5.422452 6.826947 2.468604 2.436360 1.545938 1.527471 0.000000 5.940573 2.418488 1.447911 2.421222 3.590678 1.536907 2.612919 2.532844 3.798092 3.777497 0.000000 6.020522 2.749676 4.649366 5.027352 6.812555 2.612730 3.814916 1.533196 3.630004 2.542452 3.355049 0.000000 8.718307 3.788038 3.491164 4.406665 4.805995 2.564815 1.532109 3.062415 2.503584 3.051075 2.982785 4.585439 0.000000 9.136458 2.912056 3.194494 3.311873 4.109572 2.613871 1.526392 3.842896 2.512535 3.790458 3.371120 5.040873 2.485225 0.000000 4.518931 3.269526 4.483427 4.854629 6.595955 3.192975 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 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0.3770637 0.1816290 0.1390625 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 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= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 5.82952737e-01 -9.99657984e-01 6.89134775e-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 17 8 7 7 7 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 0.014034247 -0.004042563 0.001417358 0.002227945 0.003769049 -0.012644058 -0.000620228 0.007309256 0.009715101 0.002264083 0.010714884 -0.016173300 -0.000683715 -0.015231872 0.000525111 -0.000067353 -0.001396815 0.009741363 -0.003050430 -0.002458283 -0.000453321 0.000865875 0.002504481 0.003896009 -0.005493287 0.001971639 -0.002323166 -0.002384583 0.004987648 0.001292958 0.004195729 0.004033902 0.005709123 0.000177177 0.004333422 -0.001349033 -0.000888128 -0.002679348 0.005839695 -0.001273271 -0.003700756 -0.003227893 -0.001490458 0.001337999 -0.000613252 -0.002090438 -0.002436000 0.017105842 -0.001820350 0.000561744 -0.004857742 -0.002417139 0.001630985 0.004215933 0.001778772 -0.001579190 -0.005047338 0.001293705 0.000526615 0.005464742 0.001286493 -0.009008296 -0.014906374 -0.006038648 0.001483465 -0.000632202 0.000327731 -0.000406447 -0.000752408 -0.000865368 -0.000566563 0.000482371 0.001181556 -0.000283161 -0.000893374 0.000161577 0.000801647 -0.000616520 -0.000413411 -0.000103746 0.001434562 -0.000525539 -0.000108325 -0.000023088 -0.000762614 0.000582301 -0.001325073 -0.000217748 0.000792575 0.001036645 -0.000482525 -0.001747448 -0.001063602 -0.001753887 -0.000047094 -0.000198889 0.000965253 -0.000956270 -0.000476369 0.000374458 0.000986846 0.000231812 0.002027381 -0.000729420 0.000601455 -0.001727820 0.000132556 0.000541698 0.001306209 0.001089930 -0.000867882 0.000632818 -0.001828327 -0.000700699 -0.000118179 0.000438113 0.000076489 -0.001104963 -0.000373235 -0.000722892 -0.000787969 0.000281614 0.000917405 0.000988973 -0.000400031 -0.000575432 0.000964563 -0.000103493 0.000833473 0.000023504 -0.000083988 -0.000635239 0.017105842 0.004203506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.05284495171 -1361.05285104158 -0.000006089863 -1361.05285104259 -0.000000001018 -1361.05285112594 -0.000000083346 -1361.05285112757 -0.000000001629 -1361.05285112904 -0.000000001473 -1361.05285112913 -0.000000000092 -1361.05285112908 0.000000000055 -1361.05285112914 -0.000000000061 -1361.05285112913 0.000000000012 -1361.05285113 10 1.356019824169e+03 -7.235055260094e+03 2.494411212032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT100190.600S 2021-07-26T12:37:34.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.378491 -0.185013 0.161464 -0.096309 -0.130368 0.839715 0.402236 0.421003 -0.420530 -0.586507 -1.319876 -1.189184 -0.587931 -0.562498 1.004484 -0.006271 -0.615585 -0.503838 -0.580251 -0.580830 -0.050032 0.773142 0.129066 0.145530 0.168604 0.149707 0.161830 0.151759 0.250719 0.163976 0.171423 0.153711 0.121786 0.153859 0.145539 0.145921 0.164425 0.245762 0.136744 0.132101 0.116768 0.144870 0.143058 0.137331 -0.00000 -101.55463 -19.11981 -14.41881 -14.35709 -14.32036 -10.25492 -10.24441 -10.24196 -10.23507 -10.23311 -10.19378 -10.19314 -10.19171 -10.19129 -10.19011 -10.18902 -10.18568 -10.17927 -10.17277 -10.17235 -10.16622 -10.15973 -9.46920 -7.23374 -7.22405 -7.22375 -1.10144 -1.03133 -0.92332 -0.89846 -0.86715 -0.85447 -0.84575 -0.79611 -0.76652 -0.76326 -0.75653 -0.71031 -0.69670 -0.67495 -0.64830 -0.64573 -0.63027 -0.61595 -0.59515 -0.57215 -0.56241 -0.54955 -0.52502 -0.51713 -0.49565 -0.49071 -0.48041 -0.47327 -0.46557 -0.46184 -0.45451 -0.44717 -0.43982 -0.43743 -0.43273 -0.42248 -0.41656 -0.40107 -0.39956 -0.39598 -0.38351 -0.38130 -0.37466 -0.36771 -0.36239 -0.35592 -0.34405 -0.33958 -0.33194 -0.32720 -0.32345 -0.31809 -0.31796 -0.30793 -0.29793 -0.28637 -0.27719 -0.27099 -0.24736 -0.03168 -0.02845 -0.02293 -0.01405 0.00178 0.00492 0.00751 0.01271 0.01689 0.02154 0.02329 0.02612 0.03190 0.03326 0.04000 0.04505 0.04961 0.05234 0.05478 0.05697 0.05972 0.06277 0.06867 0.07499 0.07744 0.07903 0.08056 0.08373 0.08639 0.09707 0.09803 0.10093 0.10439 0.10663 0.10751 0.11281 0.11611 0.11975 0.12178 0.12508 0.12788 0.12908 0.13421 0.13542 0.13751 0.14205 0.14542 0.14804 0.15271 0.15389 0.15594 0.15976 0.16269 0.16472 0.16878 0.17068 0.17345 0.17643 0.18063 0.18152 0.18216 0.18571 0.18935 0.19107 0.19402 0.19580 0.20041 0.20289 0.20398 0.20727 0.20772 0.21039 0.21299 0.21751 0.21809 0.22009 0.22286 0.22391 0.22538 0.22826 0.22924 0.23572 0.23832 0.24084 0.24444 0.24742 0.24936 0.25138 0.25351 0.25502 0.25906 0.26094 0.26565 0.26791 0.26937 0.27067 0.27478 0.27879 0.28070 0.28671 0.28937 0.29351 0.29682 0.30065 0.30103 0.30568 0.30690 0.31348 0.31527 0.31818 0.31934 0.32255 0.32921 0.33381 0.33471 0.33834 0.33927 0.34451 0.34960 0.35804 0.36088 0.36917 0.37686 0.37803 0.38459 0.38628 0.40024 0.40634 0.42107 0.42156 0.42641 0.43126 0.44248 0.44882 0.45230 0.45543 0.45925 0.46522 0.47579 0.48119 0.48993 0.49324 0.50219 0.51316 0.51935 0.52627 0.52760 0.53157 0.54420 0.55402 0.55610 0.55779 0.56562 0.57388 0.57531 0.58155 0.58904 0.59347 0.59648 0.60691 0.60992 0.61515 0.62015 0.62443 0.62978 0.63846 0.64461 0.65349 0.65540 0.66026 0.66102 0.66703 0.67055 0.67813 0.68476 0.68725 0.68846 0.69477 0.69900 0.70099 0.70395 0.70672 0.71221 0.71519 0.72132 0.72460 0.72757 0.73134 0.73544 0.74268 0.74372 0.75059 0.75639 0.76129 0.76330 0.77091 0.77247 0.77919 0.78769 0.79298 0.80007 0.80339 0.80858 0.82419 0.82518 0.83311 0.83529 0.84831 0.85143 0.86269 0.86572 0.87379 0.87831 0.88785 0.89153 0.89315 0.90063 0.90333 0.91376 0.92301 0.92785 0.93759 0.94539 0.94896 0.96052 0.96806 0.98389 0.99482 0.99856 1.00414 1.00907 1.01784 1.02845 1.04783 1.05208 1.05703 1.06582 1.07735 1.09772 1.10199 1.11383 1.11624 1.12533 1.13684 1.14600 1.16078 1.16588 1.17065 1.18228 1.19150 1.21000 1.21906 1.23052 1.23248 1.24331 1.26108 1.27231 1.27965 1.29320 1.30231 1.30779 1.31779 1.33095 1.35413 1.37219 1.38043 1.39186 1.39472 1.40442 1.41099 1.43348 1.45000 1.45816 1.46207 1.47260 1.47826 1.49756 1.50311 1.51500 1.51876 1.52676 1.53207 1.53768 1.54726 1.55646 1.56418 1.57076 1.58477 1.59129 1.59300 1.60794 1.61380 1.61786 1.62419 1.62518 1.63393 1.64212 1.64693 1.65636 1.66266 1.66518 1.67388 1.67953 1.68677 1.69205 1.69369 1.69794 1.72256 1.72561 1.73119 1.73316 1.74298 1.74985 1.75947 1.77060 1.77611 1.78062 1.78262 1.79199 1.80197 1.80725 1.81543 1.82342 1.83959 1.84020 1.84605 1.86781 1.87104 1.87994 1.88280 1.89088 1.90153 1.90794 1.92703 1.92788 1.93016 1.94190 1.94501 1.95898 1.96998 1.97682 1.98390 1.99162 1.99927 2.00272 2.02271 2.03334 2.04422 2.05435 2.07110 2.07390 2.08159 2.09297 2.10221 2.12240 2.13749 2.15121 2.17062 2.18158 2.18527 2.18891 2.19372 2.21568 2.23446 2.24559 2.25684 2.26656 2.27278 2.28304 2.29065 2.30366 2.31143 2.31796 2.32423 2.33357 2.33776 2.36380 2.37491 2.40212 2.40781 2.40915 2.42761 2.43006 2.44084 2.44857 2.45495 2.46127 2.47993 2.49144 2.51507 2.51987 2.53175 2.53781 2.54689 2.55996 2.56418 2.56986 2.57722 2.59034 2.59320 2.60743 2.61370 2.62394 2.62750 2.63913 2.64502 2.65644 2.66664 2.67504 2.67979 2.69429 2.70214 2.71428 2.72649 2.73478 2.74610 2.75916 2.76146 2.76912 2.78332 2.78558 2.79906 2.80640 2.81097 2.82067 2.83270 2.83850 2.85476 2.86164 2.86854 2.88385 2.89686 2.90703 2.91863 2.91998 2.92760 2.93026 2.93840 2.94961 2.95921 2.96826 2.97549 2.98950 3.01052 3.03341 3.06383 3.06638 3.08131 3.08786 3.11803 3.12940 3.13647 3.15209 3.15910 3.17470 3.18714 3.20592 3.22631 3.24101 3.24600 3.27084 3.29313 3.32320 3.34224 3.36742 3.38010 3.42955 3.46952 3.50486 3.51744 3.55582 3.57608 3.60602 3.67402 3.67711 3.68988 3.70496 3.70793 3.78996 3.80569 3.80853 3.81833 3.82190 3.84007 3.85434 3.85988 3.90502 3.93097 3.93392 3.96403 4.00242 4.02028 4.05547 4.12307 4.14305 4.14656 4.15710 4.17497 4.24192 4.29039 4.33164 4.36059 4.39166 4.42259 4.47770 4.67274 4.80565 4.83396 5.09163 5.26578 5.43283 5.48993 5.72735 9.78571 23.59344 23.76248 23.80982 23.86489 23.90285 23.92716 23.93396 23.93720 23.95422 23.95794 23.96429 23.98818 24.00748 24.02113 24.06824 24.09219 24.17186 25.86050 26.13030 26.65444 35.49199 35.53092 35.68178 50.02512 215.77838 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.389402 -0.195952 0.176056 -0.102661 -0.131694 0.800564 0.446615 0.418392 -0.426799 -0.570458 -1.332932 -1.159170 -0.588384 -0.576456 0.983378 -0.007110 -0.595587 -0.511049 -0.599303 -0.614947 -0.052484 0.795750 0.128079 0.146071 0.169072 0.149561 0.161470 0.154949 0.251026 0.162880 0.172472 0.154055 0.120077 0.153334 0.145981 0.145771 0.165064 0.246396 0.140257 0.135107 0.118869 0.147144 0.145460 0.141733 -0.00000 6.25760558e-01 -1.02297648e+00 7.11168387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5905 -2.6001 1.8076 3.5437 -153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386 -7.8905 -3.6687 11.5593 -3.3340 0.6066 -6.4386 58.3250 -49.4735 1.3932 -24.1221 -21.4872 0.8463 -6.2998 15.3221 -19.9226 -2.4644 -7056.5335 -3372.4964 -826.3463 -83.0675 -37.1964 -167.1372 -129.0588 -12.7522 -5.6814 -1737.8482 -1224.8672 -613.8368 -61.8197 -68.3386 22.8580 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1361.0528511 5.579E-9 1.482E-5 -3.5733534,-6.0920569,9.6654103,-2.3238357,-3.0364682,0.9203201 C01 [X(C17H22Cl1N3O1)] -0.9816061 0.5359108 0.8325063 -0.000014488 0.000003613 -0.000000656 -0.000022923 -0.000022126 0.000021916 -0.000028231 0.000016976 -0.000055789 0.000028477 0.000036814 0.000010081 -0.000008034 -0.000008156 0.000010037 0.000030452 0.000017713 -0.000071610 -0.000036117 -0.000023288 0.000021745 -0.000009403 0.000014399 0.000031660 0.000000926 0.000021094 -0.000004702 -0.000006721 0.000008472 -0.000006046 0.000015174 0.000004909 0.000040195 -0.000000382 0.000013707 -0.000011082 0.000008499 -0.000008361 0.000013154 0.000000366 -0.000007758 -0.000014924 -0.000001492 -0.000003097 -0.000002170 0.000014525 -0.000050331 0.000013010 0.000011788 -0.000007455 -0.000000601 0.000009157 0.000000026 0.000002145 -0.000018251 0.000005180 0.000005796 -0.000020971 0.000003728 -0.000006474 -0.000015809 -0.000018733 0.000014239 0.000029011 -0.000009033 0.000001559 0.000001707 -0.000001216 -0.000002883 0.000004812 0.000001429 0.000002632 0.000008269 -0.000000625 -0.000001830 0.000001054 -0.000002107 0.000000556 0.000000157 -0.000008212 -0.000000360 -0.000012116 -0.000008852 -0.000008650 -0.000003056 0.000008089 -0.000007494 0.000000405 -0.000008347 0.000006938 0.000001012 -0.000002400 0.000004431 0.000001117 0.000003517 -0.000005833 0.000003234 0.000003904 -0.000005065 0.000002804 0.000006636 -0.000005946 0.000011284 0.000001862 0.000004380 0.000002553 0.000004333 0.000000964 0.000003230 0.000003176 0.000004347 -0.000001064 0.000000769 -0.000004123 -0.000000249 0.000006891 -0.000002922 0.000000830 0.000000957 0.000004647 0.000001310 -0.000000520 -0.000000997 0.000003884 -0.000000960 -0.000000359 0.000003877 -0.000001046 0.000001359 -0.000000608 0.000004430 0.000004724 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1938,.8889,.6135;-1.3328,.3372,-1.5056;-.4704,-2.1528,-.15;-.3096,-2.2962,-1.4913;-.561,-4.3159,-.5148;-1.5997,.0872,-.1246;-3.0759,-.4348,.0552;-1.6017,1.4735,.5991;-3.8648,.8697,-.1861;-3.0757,1.9702,.5419;-.5015,-.8258,.4607;-.6217,2.5172,.0226;-3.3305,-.9482,1.4872;-3.4973,-1.5189,-.9454;.8391,2.1558,.1521;-.618,-3.3697,.4092;1.5754,1.7044,-.9475;1.4814,2.2242,1.3934;2.908,1.3187,-.817;2.8117,1.841,1.5458;-.3752,-3.6094,-1.6585;3.5134,1.3854,.4336;-1.3232,1.3013,1.6438;-4.9012,.7864,.1521;-3.8804,1.0725,-1.2596;-3.1498,2.9275,.0209;-3.4614,2.1314,1.552;-.6467,-.9702,1.5303;.4715,-.3626,.3063;-.8041,3.4576,.5544;-.8722,2.6854,-1.0257;-4.399,-1.1352,1.6247;-2.8139,-1.8928,1.6751;-3.0223,-.2342,2.2552;-3.002,-2.4746,-.7632;-4.575,-1.6893,-.8611;-3.2893,-1.2108,-1.9708;-1.0384,-.4933,-1.915;-.7574,-3.5153,1.4692;1.0879,1.6248,-1.9115;.9343,2.5813,2.2605;3.4683,.9635,-1.6726;3.3005,1.897,2.5102;-.2831,-4.0636,-2.633; Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization metconazole_cis CONF2 gas EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1938,.8889,.6135;-1.3328,.3372,-1.5056;-.4704,-2.1528,-.15;-.3096,-2.2962,-1.4913;-.561,-4.3159,-.5148;-1.5997,.0872,-.1246;-3.0759,-.4348,.0552;-1.6017,1.4735,.5991;-3.8648,.8697,-.1861;-3.0757,1.9702,.5419;-.5015,-.8258,.4607;-.6217,2.5172,.0226;-3.3305,-.9482,1.4872;-3.4973,-1.5189,-.9454;.8391,2.1558,.1521;-.618,-3.3697,.4092;1.5754,1.7044,-.9475;1.4814,2.2242,1.3934;2.908,1.3187,-.817;2.8117,1.841,1.5458;-.3752,-3.6094,-1.6585;3.5134,1.3854,.4336;-1.3232,1.3013,1.6438;-4.9012,.7864,.1521;-3.8804,1.0725,-1.2596;-3.1498,2.9275,.0209;-3.4614,2.1314,1.552;-.6467,-.9702,1.5303;.4715,-.3626,.3063;-.8041,3.4576,.5544;-.8722,2.6854,-1.0257;-4.399,-1.1352,1.6247;-2.8139,-1.8928,1.6751;-3.0223,-.2342,2.2552;-3.002,-2.4746,-.7632;-4.575,-1.6893,-.8611;-3.2893,-1.2108,-1.9708;-1.0384,-.4933,-1.915;-.7574,-3.5153,1.4692;1.0879,1.6248,-1.9115;.9343,2.5813,2.2605;3.4683,.9635,-1.6726;3.3005,1.897,2.5102;-.2831,-4.0636,-2.633; Optimization metconazole_cis CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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/metconazole_cis/gas/CONF2/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 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7615 1.4286 0.9716 1.3585 1.4612 1.3473 1.3254 1.3238 1.3572 1.5761 1.5638 1.5434 1.5434 1.5424 1.5342 1.5565 1.5434 1.0948 1.5375 1.0934 1.0926 1.0924 1.0932 1.089 1.0887 1.5104 1.0956 1.0908 1.0935 1.0929 1.093 1.0917 1.0944 1.0907 1.3982 1.3993 1.079 1.3934 1.0832 1.3928 1.0857 1.3911 1.0826 1.3917 1.0827 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.3211 120.7338 109.1122 130.1272 102.9014 102.8238 110.0716 107.0097 109.705 103.8648 115.2925 110.4734 100.4247 111.7592 114.6366 110.0042 110.7874 108.9654 105.4904 115.1995 107.5735 111.8231 109.0322 107.5374 105.5848 111.8221 108.5291 113.2372 109.8581 107.7295 105.9616 111.1865 110.3151 111.5068 111.2242 106.7136 113.2005 107.032 107.9442 110.858 109.2988 108.3499 114.8494 107.0636 108.5105 108.9496 109.9577 107.2129 109.5666 111.6731 112.8602 107.0061 107.3925 108.0866 112.651 109.2817 111.172 107.3096 108.527 107.7096 121.2771 120.5516 118.1396 110.5608 122.9403 126.4985 121.2937 119.1152 119.5626 121.4733 119.5534 118.9732 119.146 120.7851 120.0673 118.9559 120.9646 120.0791 114.601 121.7856 123.6131 119.5666 119.4477 120.9856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -86.1973 161.5572 41.6836 -178.1287 0.17 57.1002 179.5425 -64.0149 -120.7972 1.6451 118.0877 -0.0125 179.7526 178.0749 -2.16 -0.2792 179.9041 -0.1472 -179.902 0.2734 -179.9138 -73.2901 170.0977 45.485 40.9765 -75.6357 159.7516 161.9806 45.3684 -79.2443 90.4615 -33.3691 -153.2602 -25.9728 -149.8034 90.3054 -150.159 86.0104 -33.8807 -63.8072 175.9056 56.5402 61.1128 -59.1744 -178.5399 178.4568 58.1696 -61.1958 -41.237 -164.8032 76.5005 76.6746 -46.8916 -165.5879 -162.785 73.6488 -45.0475 170.1147 -71.509 50.5027 59.4656 177.8418 -60.1465 -62.1674 56.2088 178.2205 70.7595 -170.0608 -51.304 -176.4713 -57.2916 61.4652 -55.3156 63.8641 -177.379 0.5539 -120.7661 121.0445 126.4917 5.1718 -113.0177 -114.7253 123.9548 5.7653 -64.5693 174.333 58.916 175.0076 53.9099 -61.5071 55.3417 -65.7559 178.827 25.8608 146.9742 -94.0373 148.527 -90.3596 28.6289 -90.9799 30.1335 149.1221 104.3069 -73.6088 -135.6331 46.4513 -18.4038 163.6805 -177.3283 0.721 0.6361 178.6855 177.2151 -2.6605 -0.7648 179.3596 0.015 179.5465 -178.0258 1.5057 0.2372 -179.9868 -179.8865 -0.1105 179.5354 -0.5675 0.0005 179.8976 -179.6594 0.4433 0.5626 -179.3347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00319 0.00392 0.00413 0.00517 0.00685 0.00703 0.00918 0.00959 0.01501 0.01724 0.01754 0.02018 0.02059 0.02126 0.02255 0.02330 0.02482 0.02508 0.02587 0.02822 0.02938 0.03666 0.03890 0.03985 0.04017 0.04166 0.04309 0.04464 0.04482 0.04509 0.04565 0.04606 0.04718 0.04790 0.04836 0.05026 0.05384 0.05700 0.05867 0.06157 0.06381 0.06917 0.07218 0.07274 0.07479 0.08120 0.08373 0.09170 0.09662 0.10862 0.11259 0.11521 0.11613 0.11713 0.11863 0.11869 0.12339 0.12544 0.12820 0.13361 0.14006 0.14544 0.15046 0.15499 0.15578 0.15865 0.17664 0.17676 0.18151 0.18890 0.19199 0.19328 0.20005 0.20255 0.21158 0.22226 0.22902 0.23158 0.24083 0.25216 0.25319 0.25357 0.26154 0.26418 0.26717 0.27367 0.29168 0.30067 0.30498 0.31246 0.32407 0.32632 0.32692 0.32968 0.33017 0.33192 0.33335 0.33529 0.33705 0.33758 0.33865 0.34143 0.34198 0.34424 0.34801 0.35173 0.35765 0.35897 0.35998 0.36115 0.36815 0.37048 0.37567 0.38314 0.40892 0.40983 0.41827 0.43605 0.46166 0.46249 0.48110 0.50021 0.50392 0.52371 0.59898 Angle between quadratic step and forces= 73.08 degrees. 1 2 0.00033212 0.00000008 0.00000005 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 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 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 3.32873 2.69962 1.83600 2.56719 2.76118 2.54608 2.50463 2.50158 2.56465 2.97841 2.95520 2.91660 2.91664 2.91475 2.89928 2.94142 2.91658 2.06886 2.90540 2.06627 2.06474 2.06434 2.06576 2.05798 2.05731 2.85424 2.07046 2.06138 2.06634 2.06528 2.06541 2.06306 2.06815 2.06116 2.64220 2.64435 2.03903 2.63321 2.04703 2.63195 2.05169 2.62871 2.04578 2.62998 2.04591 2.03908 1.89056 2.10720 1.90437 2.27115 1.79597 1.79461 1.92111 1.86767 1.91471 1.81278 2.01223 1.92812 1.75274 1.95057 2.00079 1.91993 1.93361 1.90181 1.84115 2.01061 1.87751 1.95168 1.90297 1.87688 1.84280 1.95166 1.89419 1.97636 1.91739 1.88023 1.84938 1.94057 1.92536 1.94616 1.94123 1.86250 1.97572 1.86806 1.88398 1.93484 1.90762 1.89106 2.00450 1.86861 1.89387 1.90153 1.91912 1.87122 1.91230 1.94906 1.96978 1.86761 1.87435 1.88647 1.96613 1.90733 1.94032 1.87291 1.89415 1.87989 2.11669 2.10402 2.06193 1.92965 2.14571 2.20781 2.11698 2.07895 2.08676 2.12011 2.08660 2.07647 2.07949 2.10810 2.09557 2.07617 2.11123 2.09578 2.00017 2.12556 2.15746 2.08683 2.08475 2.11160 -1.50443 2.81971 0.72752 -3.10893 0.00297 0.99659 3.13361 -1.11727 -2.10831 0.02871 2.06102 -0.00022 3.13728 3.10799 -0.03770 -0.00487 3.13992 -0.00257 -3.13988 0.00477 -3.14009 -1.27915 2.96877 0.79386 0.71517 -1.32009 2.78819 2.82709 0.79183 -1.38307 1.57885 -0.58240 -2.67490 -0.45331 -2.61456 1.57613 -2.62077 1.50117 -0.59133 -1.11365 3.07013 0.98681 1.06662 -1.03279 -3.11611 3.11466 1.01525 -1.06807 -0.71972 -2.87636 1.33519 1.33822 -0.81841 -2.89005 -2.84113 1.28541 -0.78623 2.96906 -1.24807 0.88144 1.03787 3.10393 -1.04975 -1.08503 0.98103 3.11054 1.23499 -2.96812 -0.89542 -3.08001 -0.99993 1.07277 -0.96544 1.11464 -3.09585 0.00967 -2.10777 2.11263 2.20770 0.09026 -1.97253 -2.00233 2.16342 0.10062 -1.12695 3.04269 1.02828 3.05446 0.94091 -1.07350 0.96589 -1.14766 3.12112 0.45136 2.56518 -1.64126 2.59229 -1.57707 0.49967 -1.58790 0.52593 2.60267 1.82050 -1.28472 -2.36724 0.81073 -0.32121 2.85676 -3.09496 0.01258 0.01110 3.11865 3.09299 -0.04644 -0.01335 3.13042 0.00026 3.13368 -3.10714 0.02628 0.00414 -3.14136 -3.13961 -0.00193 3.13348 -0.00990 0.00001 3.13981 -3.13565 0.00774 0.00982 -3.12998 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 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0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00018 0.00034 0.00030 0.00038 0.00023 0.00041 0.00026 0.00021 0.00039 0.00024 0.00001 0.00018 0.00003 -0.00040 -0.00037 -0.00045 -0.00044 -0.00041 -0.00050 -0.00021 -0.00018 -0.00026 -0.00012 -0.00010 -0.00012 -0.00003 -0.00000 -0.00003 -0.00026 -0.00024 -0.00026 -0.00027 -0.00022 -0.00018 -0.00044 -0.00039 -0.00035 -0.00020 -0.00015 -0.00011 -0.00037 -0.00046 -0.00053 -0.00038 -0.00046 -0.00054 -0.00036 -0.00045 -0.00053 0.00003 0.00014 0.00007 0.00001 0.00012 0.00005 -0.00005 0.00006 -0.00001 0.00050 0.00057 0.00062 0.00050 0.00057 0.00062 0.00060 0.00067 0.00072 -0.00042 -0.00041 -0.00056 -0.00054 -0.00045 -0.00043 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00009 -0.00016 -0.00000 -0.00008 0.00005 0.00010 0.00007 -0.00003 0.00000 0.00013 0.00012 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00005 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-0.00003 0.00015 -0.00005 -0.00021 -0.00003 -0.00020 -0.00006 -0.00004 0.00010 -0.00014 -0.00006 0.00011 -0.00004 0.00003 -0.00006 -0.00003 -0.00007 -0.00005 0.00013 0.00009 0.00010 -0.00009 -0.00013 -0.00012 0.00014 0.00010 0.00018 0.00014 0.00010 0.00018 0.00034 0.00030 0.00038 0.00023 0.00041 0.00026 0.00021 0.00039 0.00024 0.00001 0.00018 0.00003 -0.00040 -0.00037 -0.00045 -0.00044 -0.00041 -0.00050 -0.00021 -0.00018 -0.00026 -0.00012 -0.00010 -0.00012 -0.00003 -0.00000 -0.00003 -0.00026 -0.00024 -0.00026 -0.00027 -0.00022 -0.00018 -0.00044 -0.00039 -0.00035 -0.00020 -0.00015 -0.00011 -0.00037 -0.00046 -0.00053 -0.00038 -0.00046 -0.00054 -0.00036 -0.00045 -0.00053 0.00003 0.00014 0.00007 0.00001 0.00012 0.00005 -0.00005 0.00006 -0.00001 0.00050 0.00057 0.00062 0.00050 0.00057 0.00062 0.00060 0.00067 0.00072 -0.00042 -0.00041 -0.00056 -0.00054 -0.00045 -0.00043 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 3.32864 2.69946 1.83600 2.56711 2.76123 2.54618 2.50470 2.50155 2.56465 2.97854 2.95532 2.91666 2.91668 2.91471 2.89928 2.94142 2.91660 2.06885 2.90536 2.06626 2.06475 2.06433 2.06576 2.05794 2.05731 2.85425 2.07045 2.06137 2.06634 2.06526 2.06541 2.06306 2.06814 2.06115 2.64220 2.64436 2.03901 2.63318 2.04701 2.63192 2.05168 2.62872 2.04579 2.62999 2.04593 2.03906 1.89063 2.10728 1.90439 2.27105 1.79593 1.79460 1.92107 1.86785 1.91484 1.81273 2.01214 1.92802 1.75263 1.95055 2.00064 1.92003 1.93370 1.90189 1.84116 2.01058 1.87748 1.95172 1.90302 1.87685 1.84276 1.95170 1.89413 1.97634 1.91739 1.88032 1.84933 1.94062 1.92533 1.94623 1.94113 1.86256 1.97567 1.86798 1.88404 1.93478 1.90760 1.89123 2.00444 1.86855 1.89389 1.90151 1.91917 1.87130 1.91227 1.94902 1.96972 1.86767 1.87440 1.88651 1.96604 1.90735 1.94026 1.87298 1.89417 1.87993 2.11673 2.10400 2.06191 1.92964 2.14564 2.20790 2.11698 2.07893 2.08678 2.12011 2.08660 2.07647 2.07952 2.10810 2.09554 2.07621 2.11124 2.09573 2.00020 2.12552 2.15746 2.08686 2.08478 2.11154 -1.50460 2.81953 0.72729 -3.10888 0.00317 0.99672 3.13358 -1.11712 -2.10836 0.02850 2.06099 -0.00042 3.13721 3.10796 -0.03760 -0.00501 3.13986 -0.00246 -3.13992 0.00480 -3.14015 -1.27918 2.96870 0.79381 0.71530 -1.32001 2.78829 2.82700 0.79169 -1.38319 1.57899 -0.58230 -2.67471 -0.45317 -2.61446 1.57631 -2.62043 1.50146 -0.59095 -1.11341 3.07054 0.98707 1.06683 -1.03240 -3.11587 3.11466 1.01543 -1.06804 -0.72012 -2.87672 1.33473 1.33779 -0.81882 -2.89055 -2.84134 1.28524 -0.78649 2.96894 -1.24817 0.88132 1.03784 3.10392 -1.04978 -1.08529 0.98079 3.11027 1.23472 -2.96834 -0.89560 -3.08044 -1.00031 1.07242 -0.96564 1.11449 -3.09596 0.00930 -2.10822 2.11209 2.20732 0.08980 -1.97307 -2.00270 2.16297 0.10010 -1.12691 3.04283 1.02835 3.05447 0.94103 -1.07345 0.96585 -1.14760 3.12111 0.45185 2.56575 -1.64064 2.59279 -1.57650 0.50029 -1.58730 0.52660 2.60339 1.82007 -1.28512 -2.36780 0.81019 -0.32165 2.85633 -3.09494 0.01263 0.01111 3.11867 3.09295 -0.04646 -0.01337 3.13040 0.00027 3.13370 -3.10715 0.02629 0.00416 -3.14136 -3.13960 -0.00194 3.13348 -0.00991 -0.00001 3.13978 -3.13566 0.00773 0.00982 -3.12997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001697 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.260305e-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 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 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7615 1.4286 0.9716 1.3585 1.4612 1.3473 1.3254 1.3238 1.3572 1.5761 1.5638 1.5434 1.5434 1.5424 1.5342 1.5565 1.5434 1.0948 1.5375 1.0934 1.0926 1.0924 1.0932 1.089 1.0887 1.5104 1.0956 1.0908 1.0935 1.0929 1.093 1.0917 1.0944 1.0907 1.3982 1.3993 1.079 1.3934 1.0832 1.3928 1.0857 1.3911 1.0826 1.3917 1.0827 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.3211 120.7338 109.1122 130.1272 102.9014 102.8238 110.0716 107.0097 109.705 103.8648 115.2925 110.4734 100.4247 111.7592 114.6366 110.0042 110.7874 108.9654 105.4904 115.1995 107.5735 111.8231 109.0322 107.5374 105.5848 111.8221 108.5291 113.2372 109.8581 107.7295 105.9616 111.1865 110.3151 111.5068 111.2242 106.7136 113.2005 107.032 107.9442 110.858 109.2988 108.3499 114.8494 107.0636 108.5105 108.9496 109.9577 107.2129 109.5666 111.6731 112.8602 107.0061 107.3925 108.0866 112.651 109.2817 111.172 107.3096 108.527 107.7096 121.2771 120.5516 118.1396 110.5608 122.9403 126.4985 121.2937 119.1152 119.5626 121.4733 119.5534 118.9732 119.146 120.7851 120.0673 118.9559 120.9646 120.0791 114.601 121.7856 123.6131 119.5666 119.4477 120.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 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 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 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -86.1973 161.5572 41.6836 -178.1287 0.17 57.1002 179.5425 -64.0149 -120.7972 1.6451 118.0877 -0.0125 179.7526 178.0749 -2.16 -0.2792 179.9041 -0.1472 -179.902 0.2734 -179.9138 -73.2901 170.0977 45.485 40.9765 -75.6357 159.7516 161.9806 45.3684 -79.2443 90.4615 -33.3691 -153.2602 -25.9728 -149.8034 90.3054 -150.159 86.0104 -33.8807 -63.8072 175.9056 56.5402 61.1128 -59.1744 -178.5399 178.4568 58.1696 -61.1958 -41.237 -164.8032 76.5005 76.6746 -46.8916 -165.5879 -162.785 73.6488 -45.0475 170.1147 -71.509 50.5027 59.4656 177.8418 -60.1465 -62.1674 56.2088 178.2205 70.7595 -170.0608 -51.304 -176.4713 -57.2916 61.4652 -55.3156 63.8641 -177.379 0.5539 -120.7661 121.0445 126.4917 5.1718 -113.0177 -114.7253 123.9548 5.7653 -64.5693 174.333 58.916 175.0076 53.9099 -61.5071 55.3417 -65.7559 178.827 25.8608 146.9742 -94.0373 148.527 -90.3596 28.6289 -90.9799 30.1335 149.1221 104.3069 -73.6088 -135.6331 46.4513 -18.4038 163.6805 -177.3283 0.721 0.6361 178.6855 177.2151 -2.6605 -0.7648 179.3596 0.015 179.5465 -178.0258 1.5057 0.2372 -179.9868 -179.8865 -0.1105 179.5354 -0.5675 0.0005 179.8976 -179.6594 0.4433 0.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2023.6296927389 44 44 44 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 -0.0583199758 0.000000 6.884185 0.000000 6.474392 2.963376 0.000000 6.697963 2.825226 1.358498 0.000000 7.841010 4.819656 2.195556 2.257471 0.000000 6.880354 1.428577 2.508760 3.035289 4.540836 0.000000 8.393605 2.463820 3.127733 3.675462 4.659734 1.576106 0.000000 6.820602 2.406956 3.871848 4.500006 5.986782 1.563822 2.472026 0.000000 9.093830 2.904385 4.545203 4.936160 6.157416 2.397202 1.543419 2.470384 0.000000 8.340229 3.145934 4.926058 5.476112 6.852474 2.483654 2.453779 1.556532 1.537473 0.000000 5.949837 2.431000 1.461156 2.451395 3.624436 1.543396 2.635289 2.552651 3.821536 3.801371 0.000000 6.068050 2.755633 4.675665 5.055517 6.854532 2.623521 3.839075 1.543389 3.643514 2.567282 3.373702 0.000000 8.763641 3.820942 3.508829 4.451339 4.797918 2.581774 1.542418 3.105118 2.527834 3.078201 3.011890 4.635850 0.000000 9.152178 2.905787 3.193227 3.326176 4.078074 2.618019 1.534233 3.864338 2.533141 3.816231 3.381090 5.049319 2.504215 0.000000 4.558716 3.282125 4.513316 4.882676 6.654966 3.209839 4.695504 2.573439 4.888200 3.938509 3.283631 1.510396 5.366755 5.788902 0.000000 7.207925 4.233018 1.347329 2.204403 1.323779 3.633062 3.844553 4.945735 5.372940 5.879868 2.547121 5.899595 3.792579 3.681141 5.720163 0.000000 4.024243 3.261687 4.438375 4.455767 6.402819 3.656989 5.216931 3.541061 5.556257 4.890997 3.563472 2.535559 6.085325 6.010115 1.398191 5.691912 0.000000 4.021603 4.459217 5.034803 5.653567 7.112356 4.045225 5.443345 3.271021 5.736791 4.642906 3.755528 2.527473 5.764220 6.653356 1.399332 6.055345 2.399699 0.000000 2.730569 4.407064 4.889743 4.886214 6.623783 4.723920 6.296278 4.729364 6.816924 6.170607 4.225678 3.821078 7.026147 7.006842 2.433224 5.993085 1.393435 2.782300 0.000000 2.729505 5.361870 5.440390 6.006898 7.316334 5.032521 6.485769 4.528690 6.965494 5.973777 4.389357 3.816554 6.746001 7.569515 2.435780 6.340771 2.786326 1.392768 2.421835 0.000000 7.510690 4.063951 2.099100 1.325395 1.357153 4.185345 4.506502 5.695326 5.865751 6.577729 3.500778 6.357819 5.070621 3.824390 6.163597 2.095654 5.704967 6.840404 5.981077 7.080269 0.000000 1.761486 5.323988 5.360007 5.645771 7.071462 5.304736 6.846542 5.118466 7.422051 6.615855 4.583616 4.306843 7.307084 7.712678 2.797256 6.299175 2.400994 2.398658 1.391052 1.391727 6.666775 0.000000 6.610870 3.293742 3.984535 4.878424 6.065873 2.162857 2.934287 1.094792 3.161397 2.175491 2.568974 2.144510 3.018902 4.402750 2.762423 4.882671 3.908886 2.963137 4.894869 4.171130 5.993287 4.986412 0.000000 10.106100 3.960230 5.325673 5.769425 6.731728 3.386076 2.198267 3.399853 1.093425 2.210414 4.695890 4.618077 2.694127 2.913741 5.901374 5.973726 6.633149 6.659254 7.887144 7.908452 6.563990 8.440577 3.910554 0.000000 9.267325 2.662950 4.823096 4.914512 6.372489 2.731393 2.155866 2.967864 1.092616 2.167697 4.240209 3.788128 3.454053 2.638335 5.043754 5.758603 5.501123 6.092060 6.807269 7.296907 5.862206 7.591594 3.875742 1.765506 0.000000 8.609470 3.513034 5.746146 6.135193 7.710800 3.238995 3.363278 2.201173 2.188295 1.092399 4.614498 2.561143 4.147687 4.563408 4.064935 6.798208 4.976072 4.881213 6.323583 6.248628 7.297225 6.851715 2.935064 2.769314 2.369478 0.000000 8.794128 4.135091 5.495215 6.228888 7.365597 3.233494 2.995734 2.190722 2.185336 1.093155 4.323915 3.248319 3.082998 4.422984 4.522621 6.297056 5.639042 4.946162 6.844125 6.279773 7.265550 7.103100 2.295428 2.417011 3.033488 1.753618 0.000000 6.197469 3.375884 2.062314 3.316944 3.922243 2.182883 2.891995 2.783968 4.084953 3.939884 1.089034 3.799434 2.684167 3.815183 3.725430 2.648666 4.269718 3.840754 4.835811 4.456828 4.148202 4.904882 2.372839 4.804741 4.734195 4.871900 4.188350 0.000000 4.894959 2.651114 2.073737 2.753306 4.167699 2.162854 3.557058 2.784763 4.534784 4.252073 1.088682 3.093343 4.023975 4.319153 2.549714 3.200072 2.657611 2.982049 3.166243 3.445030 3.888367 3.510619 2.789013 5.496377 4.842581 4.901001 4.820682 1.765709 0.000000 6.525085 3.776268 5.664314 6.126648 7.850517 3.528949 4.534459 2.138894 4.075960 2.715280 4.295072 1.095642 5.163670 5.853881 2.134598 6.831396 3.315315 2.729242 4.498409 4.082953 7.417759 4.790508 2.471014 4.907525 4.294506 2.463321 3.132932 4.536793 4.035146 0.000000 6.535340 2.440592 4.933195 5.034817 7.026840 2.844575 3.969927 2.154294 3.599631 2.797241 3.830778 1.090838 5.055739 4.957140 2.143819 6.227963 2.638012 3.406475 4.025090 4.571312 6.345962 4.801299 3.040648 4.607253 3.421302 2.518260 3.695345 4.466215 3.587447 1.760032 0.000000 9.856039 4.622550 4.429390 5.270744 5.424503 3.520002 2.168961 3.960029 2.753841 3.544958 4.079315 5.493110 1.093462 2.750578 6.358955 4.557078 7.097363 6.776242 8.085539 7.801121 5.752581 8.389126 3.923936 2.472420 3.669037 4.542866 3.399215 3.757089 5.104596 5.929789 5.836055 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.287,1.1151,.3084;1.1552,-.4706,-1.5289;1.1465,1.8415,.3246;1.1839,2.2956,-.9552;2.0673,3.831,.4442;1.3575,-.618,-.1225;2.8965,-.7474,.192;.7744,-2.0121,.2799;3.1659,-2.1797,-.316;1.9575,-3.0138,.1399;.6234,.5119,.6302;-.4602,-2.4659,-.5276;3.1799,-.6624,1.7057;3.7862,.2661,-.5396;-1.6884,-1.6057,-.3465;1.6781,2.7738,1.1392;-2.0925,-.7006,-1.3326;-2.4298,-1.6649,.8387;-3.1934,.1324,-1.1432;-3.5317,-.8395,1.0492;1.7473,3.4887,-.8295;-3.901,.0586,.0522;.4775,-1.955,1.3321;4.1206,-2.5678,.0496;3.2115,-2.1582,-1.4074;1.723,-3.8041,-.5768;2.154,-3.5051,1.0965;.7051,.3768,1.7077;-.4316,.4966,.3618;-.6926,-3.489,-.2118;-.1873,-2.508,-1.5829;4.2225,-.9297,1.8987;3.034,.3513,2.0874;2.5549,-1.3395,2.2934;3.6646,1.2828,-.1607;4.8364,-.0093,-.4019;3.5815,.2688,-1.6109;1.2313,.4721,-1.7513;1.7558,2.6439,2.2075;-1.5173,-.6263,-2.2475;-2.1426,-2.3669,1.6156;-3.4946,.8354,-1.9093;-4.0994,-.892,1.9695;1.9269,4.1251,-1.6822; 0.3770637 0.1816290 0.1390625 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= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.05285112918 -1361.05285112931 -0.000000000131 -1361.05285113 2 1.356019824043e+03 -7.235055260881e+03 2.494411212945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13603 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.45% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.58D-14 1.00D-09 XBig12= 2.02D+02 4.43D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.58D-14 1.00D-09 XBig12= 5.39D+01 1.66D+00. 132 vectors produced by pass 2 Test12= 4.58D-14 1.00D-09 XBig12= 4.85D-01 6.66D-02. 132 vectors produced by pass 3 Test12= 4.58D-14 1.00D-09 XBig12= 1.66D-03 3.45D-03. 132 vectors produced by pass 4 Test12= 4.58D-14 1.00D-09 XBig12= 4.50D-06 1.70D-04. 117 vectors produced by pass 5 Test12= 4.58D-14 1.00D-09 XBig12= 8.41D-09 7.53D-06. 37 vectors produced by pass 6 Test12= 4.58D-14 1.00D-09 XBig12= 1.18D-11 2.12D-07. 4 vectors produced by pass 7 Test12= 4.58D-14 1.00D-09 XBig12= 1.50D-14 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 818 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.947 -19.391 231.922 -6.648 -8.372 195.427 330.743 -28.528 342.601 -14.453 -18.255 349.055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120475.900S 2021-07-26T14:43:07.000 -101.55463 -19.11981 -14.41881 -14.35709 -14.32036 -10.25492 -10.24441 -10.24196 -10.23507 -10.23311 -10.19378 -10.19314 -10.19171 -10.19129 -10.19011 -10.18902 -10.18568 -10.17927 -10.17277 -10.17235 -10.16622 -10.15973 -9.46920 -7.23374 -7.22405 -7.22375 -1.10144 -1.03133 -0.92332 -0.89846 -0.86715 -0.85447 -0.84575 -0.79611 -0.76652 -0.76326 -0.75653 -0.71031 -0.69670 -0.67495 -0.64830 -0.64573 -0.63027 -0.61595 -0.59515 -0.57215 -0.56241 -0.54955 -0.52502 -0.51713 -0.49565 -0.49071 -0.48041 -0.47327 -0.46557 -0.46184 -0.45451 -0.44717 -0.43982 -0.43743 -0.43273 -0.42248 -0.41656 -0.40107 -0.39956 -0.39598 -0.38351 -0.38130 -0.37466 -0.36771 -0.36239 -0.35592 -0.34405 -0.33958 -0.33194 -0.32720 -0.32345 -0.31809 -0.31796 -0.30793 -0.29793 -0.28637 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1.16588 1.17065 1.18228 1.19150 1.21000 1.21906 1.23052 1.23248 1.24331 1.26108 1.27231 1.27965 1.29320 1.30231 1.30779 1.31779 1.33095 1.35413 1.37219 1.38043 1.39186 1.39472 1.40442 1.41099 1.43348 1.45000 1.45816 1.46207 1.47260 1.47826 1.49756 1.50311 1.51500 1.51876 1.52676 1.53207 1.53768 1.54726 1.55646 1.56418 1.57076 1.58477 1.59129 1.59300 1.60794 1.61380 1.61786 1.62419 1.62518 1.63393 1.64212 1.64693 1.65636 1.66266 1.66518 1.67388 1.67953 1.68677 1.69205 1.69369 1.69794 1.72256 1.72561 1.73119 1.73316 1.74298 1.74985 1.75947 1.77060 1.77611 1.78062 1.78262 1.79199 1.80197 1.80725 1.81543 1.82342 1.83959 1.84020 1.84605 1.86781 1.87104 1.87994 1.88280 1.89088 1.90153 1.90794 1.92703 1.92788 1.93016 1.94190 1.94501 1.95898 1.96998 1.97682 1.98390 1.99162 1.99927 2.00272 2.02271 2.03334 2.04422 2.05435 2.07110 2.07390 2.08159 2.09297 2.10221 2.12240 2.13749 2.15121 2.17062 2.18158 2.18527 2.18891 2.19372 2.21568 2.23446 2.24559 2.25684 2.26656 2.27278 2.28304 2.29065 2.30366 2.31143 2.31796 2.32423 2.33357 2.33776 2.36380 2.37491 2.40212 2.40781 2.40915 2.42761 2.43006 2.44084 2.44857 2.45495 2.46127 2.47993 2.49144 2.51507 2.51987 2.53175 2.53781 2.54689 2.55996 2.56418 2.56986 2.57722 2.59034 2.59320 2.60743 2.61370 2.62394 2.62750 2.63913 2.64502 2.65644 2.66664 2.67504 2.67979 2.69429 2.70214 2.71428 2.72649 2.73478 2.74610 2.75916 2.76146 2.76912 2.78332 2.78558 2.79906 2.80640 2.81097 2.82067 2.83270 2.83850 2.85476 2.86164 2.86854 2.88385 2.89686 2.90703 2.91863 2.91998 2.92760 2.93026 2.93840 2.94961 2.95921 2.96826 2.97549 2.98950 3.01052 3.03341 3.06383 3.06638 3.08131 3.08786 3.11803 3.12940 3.13647 3.15209 3.15910 3.17470 3.18714 3.20592 3.22631 3.24101 3.24600 3.27084 3.29313 3.32320 3.34224 3.36742 3.38010 3.42955 3.46952 3.50486 3.51744 3.55582 3.57608 3.60602 3.67402 3.67711 3.68988 3.70496 3.70793 3.78996 3.80569 3.80853 3.81833 3.82190 3.84007 3.85434 3.85988 3.90502 3.93097 3.93392 3.96403 4.00242 4.02028 4.05547 4.12307 4.14305 4.14656 4.15710 4.17497 4.24192 4.29039 4.33164 4.36059 4.39166 4.42259 4.47770 4.67274 4.80565 4.83396 5.09163 5.26578 5.43283 5.48993 5.72735 9.78571 23.59344 23.76248 23.80982 23.86489 23.90285 23.92716 23.93396 23.93720 23.95422 23.95794 23.96429 23.98818 24.00748 24.02113 24.06824 24.09219 24.17186 25.86050 26.13030 26.65444 35.49199 35.53092 35.68178 50.02512 215.77838 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.389402 -0.195952 0.176056 -0.102661 -0.131694 0.800564 0.446615 0.418392 -0.426799 -0.570458 -1.332932 -1.159170 -0.588384 -0.576456 0.983378 -0.007110 -0.595587 -0.511049 -0.599303 -0.614947 -0.052484 0.795750 0.128079 0.146071 0.169072 0.149561 0.161470 0.154949 0.251026 0.162880 0.172472 0.154055 0.120077 0.153334 0.145981 0.145771 0.165064 0.246396 0.140257 0.135107 0.118869 0.147144 0.145460 0.141732 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C 0.389402 0.050444 0.176056 -0.102661 -0.131694 0.800564 0.446615 0.546472 -0.111655 -0.259427 -0.926957 -0.823817 -0.160919 -0.119640 0.983378 0.133146 -0.460480 -0.392180 -0.452159 -0.469487 0.089249 0.795750 0.00000 6.25760541e-01 -1.02297647e+00 7.11168419e-01 2.51947051e+02 -1.93905009e+01 2.31922427e+02 -6.64838481e+00 -8.37198894e+00 1.95427184e+02 -4.5516 -3.2359 -0.0009 0.0017 0.0017 3.3807 25.1379 33.0140 49.0489 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 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 25.1356 33.0083 49.0483 67.7534 80.6684 89.9805 123.1228 129.4286 156.2977 198.7160 224.0676 242.4376 262.9168 287.3218 291.9633 299.6572 320.8503 324.5332 334.2744 360.3573 384.5619 396.8186 406.1072 420.3701 431.9321 438.6019 490.3342 518.8520 554.4258 574.6580 610.8693 647.0188 650.5444 668.6508 680.3465 693.2155 700.3930 734.7013 746.9371 784.9099 824.4049 839.1426 849.7601 858.3690 877.8709 894.3537 901.3179 932.0735 941.5319 946.1781 958.5218 966.4375 976.1377 982.9060 993.5840 1009.4361 1033.2645 1033.7793 1035.8140 1059.3083 1078.0276 1100.3813 1104.0121 1111.3912 1135.6515 1154.1296 1167.3466 1201.0926 1210.9332 1213.5250 1220.6878 1227.9450 1234.4524 1244.5492 1269.9025 1284.4405 1309.7646 1313.5522 1319.3346 1328.0318 1336.8820 1344.2100 1353.5242 1357.9726 1372.0119 1380.9937 1390.6712 1409.4509 1429.7985 1433.9415 1439.4883 1474.0491 1484.0488 1490.6893 1494.9578 1495.4436 1506.2122 1513.4566 1519.1763 1521.6428 1523.0161 1536.1251 1610.4079 1634.1298 3020.4723 3024.3334 3026.6207 3031.6114 3037.4555 3045.5742 3068.2327 3084.8438 3088.3517 3091.1921 3093.1165 3095.5252 3098.4675 3118.4977 3143.2603 3153.7788 3183.4581 3195.3381 3200.0232 3246.7523 3251.0601 3646.8949 9.5662 4.6145 3.7994 5.9016 5.0046 3.6540 3.8130 6.2139 4.3058 3.1114 3.0375 2.4430 2.1322 2.1702 5.0048 1.2632 5.4948 2.8396 3.3186 3.1675 2.6970 2.5918 2.4611 2.9001 2.3222 4.9239 3.2945 2.8425 2.6585 1.7901 1.4963 6.5319 3.8373 5.1260 3.3700 3.7296 3.1334 3.9250 3.8654 1.8385 2.6039 1.2960 2.1339 1.4150 2.0205 2.5776 1.4077 1.8714 1.9843 2.0949 1.4313 1.4357 6.0213 1.3968 2.2302 1.6080 3.8942 4.7117 2.4204 2.1515 2.2171 3.0997 2.3239 2.5404 1.4685 1.5985 1.8326 1.4927 1.1805 1.8297 1.6906 2.9240 2.1570 2.6536 1.6812 2.1775 2.6560 1.5554 2.1509 1.3248 1.9219 1.8554 1.4530 1.3677 2.3005 1.3696 1.4908 1.2477 1.2355 1.4518 2.3205 2.5584 1.1623 1.1390 1.0862 1.1126 1.0666 1.0891 1.0613 2.2437 1.0624 3.4011 6.4818 5.5947 1.0800 1.0667 1.0394 1.0416 1.0600 1.0618 1.1038 1.0981 1.1037 1.0977 1.0763 1.0856 1.0942 1.1020 1.1065 1.0892 1.0886 1.0935 1.0950 1.0961 1.1011 1.0674 0.0036 0.0030 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Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1938,.8889,.6135;-1.3328,.3372,-1.5056;-.4704,-2.1528,-.15;-.3096,-2.2962,-1.4913;-.561,-4.3159,-.5148;-1.5997,.0872,-.1246;-3.0759,-.4348,.0552;-1.6017,1.4735,.5991;-3.8648,.8697,-.1861;-3.0757,1.9702,.5419;-.5015,-.8258,.4607;-.6217,2.5172,.0226;-3.3305,-.9482,1.4872;-3.4973,-1.5189,-.9454;.8391,2.1558,.1521;-.618,-3.3697,.4092;1.5754,1.7044,-.9475;1.4814,2.2242,1.3934;2.908,1.3187,-.817;2.8117,1.841,1.5458;-.3752,-3.6094,-1.6585;3.5134,1.3854,.4336;-1.3232,1.3013,1.6438;-4.9012,.7864,.1521;-3.8804,1.0725,-1.2596;-3.1498,2.9275,.0209;-3.4614,2.1314,1.552;-.6467,-.9702,1.5303;.4715,-.3626,.3063;-.8041,3.4576,.5544;-.8722,2.6854,-1.0257;-4.399,-1.1352,1.6247;-2.8139,-1.8928,1.6751;-3.0223,-.2342,2.2552;-3.002,-2.4746,-.7632;-4.575,-1.6893,-.8611;-3.2893,-1.2108,-1.9708;-1.0384,-.4933,-1.915;-.7574,-3.5153,1.4692;1.0879,1.6248,-1.9115;.9343,2.5813,2.2605;3.4683,.9635,-1.6726;3.3005,1.897,2.5102;-.2831,-4.0636,-2.633; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_cis CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 646 A 624 A 624 985 646 85 85 2023.6296927389 44 44 44 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 -0.0583199758 0.000000 6.884185 0.000000 6.474392 2.963376 0.000000 6.697963 2.825226 1.358498 0.000000 7.841010 4.819656 2.195556 2.257471 0.000000 6.880354 1.428577 2.508760 3.035289 4.540836 0.000000 8.393605 2.463820 3.127733 3.675462 4.659734 1.576106 0.000000 6.820602 2.406956 3.871848 4.500006 5.986782 1.563822 2.472026 0.000000 9.093830 2.904385 4.545203 4.936160 6.157416 2.397202 1.543419 2.470384 0.000000 8.340229 3.145934 4.926058 5.476112 6.852474 2.483654 2.453779 1.556532 1.537473 0.000000 5.949837 2.431000 1.461156 2.451395 3.624436 1.543396 2.635289 2.552651 3.821536 3.801371 0.000000 6.068050 2.755633 4.675665 5.055517 6.854532 2.623521 3.839075 1.543389 3.643514 2.567282 3.373702 0.000000 8.763641 3.820942 3.508829 4.451339 4.797918 2.581774 1.542418 3.105118 2.527834 3.078201 3.011890 4.635850 0.000000 9.152178 2.905787 3.193227 3.326176 4.078074 2.618019 1.534233 3.864338 2.533141 3.816231 3.381090 5.049319 2.504215 0.000000 4.558716 3.282125 4.513316 4.882676 6.654966 3.209839 4.695504 2.573439 4.888200 3.938509 3.283631 1.510396 5.366755 5.788902 0.000000 7.207925 4.233018 1.347329 2.204403 1.323779 3.633062 3.844553 4.945735 5.372940 5.879868 2.547121 5.899595 3.792579 3.681141 5.720163 0.000000 4.024243 3.261687 4.438375 4.455767 6.402819 3.656989 5.216931 3.541061 5.556257 4.890997 3.563472 2.535559 6.085325 6.010115 1.398191 5.691912 0.000000 4.021603 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3.018902 4.402750 2.762423 4.882671 3.908886 2.963137 4.894869 4.171130 5.993287 4.986412 0.000000 10.106100 3.960230 5.325673 5.769425 6.731728 3.386076 2.198267 3.399853 1.093425 2.210414 4.695890 4.618077 2.694127 2.913741 5.901374 5.973726 6.633149 6.659254 7.887144 7.908452 6.563990 8.440577 3.910554 0.000000 9.267325 2.662950 4.823096 4.914512 6.372489 2.731393 2.155866 2.967864 1.092616 2.167697 4.240209 3.788128 3.454053 2.638335 5.043754 5.758603 5.501123 6.092060 6.807269 7.296907 5.862206 7.591594 3.875742 1.765506 0.000000 8.609470 3.513034 5.746146 6.135193 7.710800 3.238995 3.363278 2.201173 2.188295 1.092399 4.614498 2.561143 4.147687 4.563408 4.064935 6.798208 4.976072 4.881213 6.323583 6.248628 7.297225 6.851715 2.935064 2.769314 2.369478 0.000000 8.794128 4.135091 5.495215 6.228888 7.365597 3.233494 2.995734 2.190722 2.185336 1.093155 4.323915 3.248319 3.082998 4.422984 4.522621 6.297056 5.639042 4.946162 6.844125 6.279773 7.265550 7.103100 2.295428 2.417011 3.033488 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3.040648 4.607253 3.421302 2.518260 3.695345 4.466215 3.587447 1.760032 0.000000 9.856039 4.622550 4.429390 5.270744 5.424503 3.520002 2.168961 3.960029 2.753841 3.544958 4.079315 5.493110 1.093462 2.750578 6.358955 4.557078 7.097363 6.776242 8.085539 7.801121 5.752581 8.389126 3.923936 2.472420 3.669037 4.542866 3.399215 3.757089 5.104596 5.929789 5.836055 0.000000 8.543296 4.157314 2.981763 4.057168 3.967773 2.938315 2.195125 3.736151 3.492785 4.034252 2.821393 5.194635 1.092898 2.733851 5.661673 2.933612 6.251669 5.956314 7.018861 6.753096 4.472938 7.233380 3.524953 3.722127 4.306144 5.107253 4.077746 2.359807 3.874137 5.824238 5.658981 1.757590 0.000000 8.453437 4.162299 3.997310 5.064291 5.512853 2.791197 2.209856 2.770748 2.808658 2.792457 3.150299 4.279919 1.092969 3.481391 5.004534 4.361175 5.929090 5.202810 6.857017 6.232536 5.806559 6.975376 2.370333 2.999201 3.846830 3.873620 2.506668 2.590432 4.002645 4.630640 4.889951 1.762023 1.769374 0.000000 8.965486 3.353138 2.624658 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4.870368 4.935533 5.495052 6.278027 7.583575 4.281392 5.481086 3.227768 5.652122 4.405334 4.112079 2.726462 5.589568 6.835788 2.153044 6.422737 3.386886 1.085706 3.867964 2.140915 7.442993 3.379243 2.667394 6.459120 6.152124 4.670687 4.475053 3.955498 3.563611 2.588566 3.751447 6.531497 5.865902 4.856085 7.085139 7.637726 7.079757 5.547917 6.376276 4.283006 0.000000 2.865128 4.844696 5.248116 4.993117 6.741549 5.371099 6.911400 5.579019 7.482819 6.981527 4.848918 4.692119 7.737047 7.430361 3.415234 6.309359 2.158193 3.864859 1.082578 3.399877 5.973613 2.148485 5.837083 8.567972 7.361100 7.108064 7.731902 5.561560 3.828222 5.425248 4.714141 8.784697 7.670155 7.680478 7.383279 8.508315 7.105084 4.742556 6.912813 2.482112 4.950506 0.000000 2.863307 6.326754 6.139821 6.828499 7.916003 5.850619 7.219672 5.278544 7.724431 6.673507 5.105861 4.685837 7.287751 8.355798 3.418575 6.892544 3.868944 2.159531 3.399897 1.082652 7.823661 2.149277 4.741772 8.605962 8.152095 6.990355 6.833443 4.976119 4.238637 4.807138 5.525921 8.322304 7.241929 6.677166 8.339534 9.287159 8.553605 6.642467 6.844241 4.951932 2.475811 4.288978 0.000000 8.066171 4.662550 3.138645 2.104190 2.151168 5.025365 5.309784 6.545536 6.569044 7.367839 4.483491 7.104444 5.997323 4.433291 6.906244 3.138188 6.290024 7.672052 6.515319 7.867876 1.079033 7.314951 6.939391 7.252977 6.419170 8.008486 8.123592 5.199417 4.786063 8.185272 6.962641 6.606341 5.447652 6.786855 3.662447 5.215108 4.196926 3.719241 4.165714 5.895562 8.341613 6.345630 8.650048 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.287,1.1151,.3084;1.1552,-.4706,-1.5289;1.1465,1.8415,.3246;1.1839,2.2956,-.9552;2.0673,3.831,.4442;1.3575,-.618,-.1225;2.8965,-.7474,.192;.7744,-2.0121,.2799;3.1659,-2.1797,-.316;1.9575,-3.0138,.1399;.6234,.5119,.6302;-.4602,-2.4659,-.5276;3.1799,-.6624,1.7057;3.7862,.2661,-.5396;-1.6884,-1.6057,-.3465;1.6781,2.7738,1.1392;-2.0925,-.7006,-1.3326;-2.4298,-1.6649,.8387;-3.1934,.1324,-1.1432;-3.5317,-.8395,1.0492;1.7473,3.4887,-.8295;-3.901,.0586,.0522;.4775,-1.955,1.3321;4.1206,-2.5678,.0496;3.2115,-2.1582,-1.4074;1.723,-3.8041,-.5768;2.154,-3.5051,1.0965;.7051,.3768,1.7077;-.4316,.4966,.3618;-.6926,-3.489,-.2118;-.1873,-2.508,-1.5829;4.2225,-.9297,1.8987;3.034,.3513,2.0874;2.5549,-1.3395,2.2934;3.6646,1.2828,-.1607;4.8364,-.0093,-.4019;3.5815,.2688,-1.6109;1.2313,.4721,-1.7513;1.7558,2.6439,2.2075;-1.5173,-.6263,-2.2475;-2.1426,-2.3669,1.6156;-3.4946,.8354,-1.9093;-4.0994,-.892,1.9695;1.9269,4.1251,-1.6822; 0.3770637 0.1816290 0.1390625 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= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.05285112927 -1361.05285113 1 1.356019824106e+03 -7.235055260695e+03 2.494411212697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT763.300S 2021-07-26T14:43:56.000 -101.55463 -19.11981 -14.41881 -14.35709 -14.32036 -10.25492 -10.24441 -10.24196 -10.23507 -10.23311 -10.19378 -10.19314 -10.19171 -10.19129 -10.19011 -10.18902 -10.18568 -10.17927 -10.17277 -10.17235 -10.16622 -10.15973 -9.46920 -7.23374 -7.22405 -7.22375 -1.10144 -1.03133 -0.92332 -0.89845 -0.86715 -0.85447 -0.84575 -0.79611 -0.76652 -0.76326 -0.75653 -0.71031 -0.69670 -0.67495 -0.64830 -0.64573 -0.63027 -0.61595 -0.59515 -0.57215 -0.56241 -0.54955 -0.52502 -0.51713 -0.49565 -0.49071 -0.48041 -0.47327 -0.46557 -0.46184 -0.45451 -0.44717 -0.43982 -0.43743 -0.43273 -0.42248 -0.41656 -0.40107 -0.39956 -0.39598 -0.38351 -0.38130 -0.37466 -0.36771 -0.36239 -0.35592 -0.34405 -0.33958 -0.33194 -0.32720 -0.32345 -0.31809 -0.31796 -0.30793 -0.29793 -0.28637 -0.27719 -0.27099 -0.24736 -0.03168 -0.02845 -0.02293 -0.01405 0.00178 0.00492 0.00751 0.01271 0.01689 0.02154 0.02329 0.02612 0.03190 0.03326 0.04000 0.04505 0.04961 0.05234 0.05478 0.05697 0.05972 0.06277 0.06867 0.07499 0.07744 0.07903 0.08056 0.08373 0.08639 0.09707 0.09803 0.10093 0.10439 0.10663 0.10751 0.11281 0.11611 0.11975 0.12178 0.12508 0.12788 0.12908 0.13421 0.13542 0.13751 0.14205 0.14542 0.14804 0.15271 0.15389 0.15594 0.15976 0.16269 0.16472 0.16878 0.17068 0.17345 0.17643 0.18063 0.18152 0.18216 0.18571 0.18935 0.19107 0.19402 0.19580 0.20041 0.20289 0.20398 0.20727 0.20772 0.21039 0.21299 0.21751 0.21809 0.22009 0.22286 0.22391 0.22538 0.22826 0.22924 0.23572 0.23832 0.24084 0.24444 0.24742 0.24936 0.25138 0.25351 0.25502 0.25906 0.26094 0.26565 0.26791 0.26937 0.27067 0.27478 0.27879 0.28070 0.28671 0.28937 0.29351 0.29682 0.30065 0.30103 0.30568 0.30690 0.31348 0.31527 0.31818 0.31934 0.32255 0.32921 0.33381 0.33471 0.33834 0.33927 0.34451 0.34960 0.35804 0.36088 0.36917 0.37686 0.37803 0.38459 0.38628 0.40024 0.40634 0.42107 0.42156 0.42641 0.43126 0.44248 0.44882 0.45230 0.45543 0.45925 0.46522 0.47579 0.48119 0.48993 0.49324 0.50219 0.51316 0.51935 0.52627 0.52760 0.53157 0.54420 0.55402 0.55610 0.55779 0.56562 0.57388 0.57531 0.58155 0.58904 0.59347 0.59648 0.60691 0.60992 0.61515 0.62015 0.62443 0.62978 0.63846 0.64461 0.65349 0.65540 0.66026 0.66102 0.66703 0.67055 0.67813 0.68476 0.68725 0.68846 0.69477 0.69900 0.70099 0.70395 0.70672 0.71221 0.71519 0.72132 0.72460 0.72757 0.73134 0.73544 0.74268 0.74372 0.75059 0.75639 0.76129 0.76330 0.77091 0.77247 0.77919 0.78769 0.79298 0.80007 0.80339 0.80858 0.82419 0.82518 0.83311 0.83529 0.84831 0.85143 0.86269 0.86572 0.87379 0.87831 0.88785 0.89153 0.89315 0.90063 0.90333 0.91376 0.92301 0.92785 0.93759 0.94539 0.94896 0.96052 0.96806 0.98389 0.99482 0.99856 1.00414 1.00907 1.01784 1.02845 1.04783 1.05208 1.05703 1.06582 1.07735 1.09772 1.10199 1.11383 1.11624 1.12533 1.13684 1.14600 1.16078 1.16588 1.17065 1.18228 1.19150 1.21000 1.21906 1.23052 1.23248 1.24331 1.26108 1.27231 1.27965 1.29320 1.30231 1.30779 1.31779 1.33095 1.35413 1.37219 1.38043 1.39186 1.39472 1.40442 1.41099 1.43348 1.45000 1.45816 1.46207 1.47260 1.47826 1.49756 1.50311 1.51500 1.51876 1.52676 1.53207 1.53768 1.54726 1.55646 1.56418 1.57076 1.58477 1.59129 1.59300 1.60794 1.61380 1.61786 1.62419 1.62518 1.63393 1.64212 1.64693 1.65636 1.66266 1.66518 1.67388 1.67953 1.68677 1.69205 1.69369 1.69794 1.72256 1.72561 1.73119 1.73316 1.74298 1.74985 1.75947 1.77060 1.77611 1.78062 1.78262 1.79199 1.80197 1.80725 1.81543 1.82342 1.83959 1.84020 1.84605 1.86781 1.87104 1.87994 1.88280 1.89088 1.90153 1.90794 1.92703 1.92788 1.93016 1.94190 1.94501 1.95898 1.96998 1.97682 1.98390 1.99162 1.99927 2.00272 2.02271 2.03334 2.04422 2.05435 2.07110 2.07390 2.08159 2.09297 2.10221 2.12240 2.13749 2.15121 2.17062 2.18158 2.18527 2.18891 2.19372 2.21568 2.23446 2.24559 2.25684 2.26656 2.27278 2.28304 2.29065 2.30366 2.31143 2.31796 2.32423 2.33357 2.33776 2.36380 2.37491 2.40212 2.40781 2.40915 2.42761 2.43006 2.44084 2.44857 2.45495 2.46127 2.47993 2.49144 2.51507 2.51987 2.53175 2.53781 2.54689 2.55996 2.56418 2.56986 2.57722 2.59034 2.59320 2.60743 2.61370 2.62394 2.62750 2.63913 2.64502 2.65644 2.66664 2.67504 2.67979 2.69429 2.70214 2.71428 2.72649 2.73478 2.74610 2.75916 2.76146 2.76912 2.78332 2.78558 2.79906 2.80640 2.81097 2.82067 2.83270 2.83850 2.85476 2.86164 2.86854 2.88385 2.89686 2.90703 2.91863 2.91998 2.92760 2.93026 2.93840 2.94961 2.95921 2.96826 2.97549 2.98950 3.01052 3.03341 3.06383 3.06638 3.08131 3.08786 3.11803 3.12940 3.13647 3.15209 3.15910 3.17470 3.18714 3.20592 3.22631 3.24101 3.24600 3.27084 3.29313 3.32320 3.34224 3.36742 3.38010 3.42955 3.46952 3.50486 3.51744 3.55582 3.57608 3.60602 3.67402 3.67711 3.68988 3.70496 3.70793 3.78996 3.80569 3.80853 3.81833 3.82190 3.84007 3.85434 3.85988 3.90502 3.93097 3.93392 3.96403 4.00242 4.02028 4.05547 4.12307 4.14305 4.14656 4.15710 4.17497 4.24192 4.29039 4.33164 4.36059 4.39166 4.42259 4.47770 4.67274 4.80565 4.83396 5.09163 5.26578 5.43283 5.48993 5.72735 9.78571 23.59344 23.76248 23.80982 23.86489 23.90285 23.92716 23.93396 23.93720 23.95422 23.95794 23.96429 23.98818 24.00748 24.02113 24.06824 24.09219 24.17186 25.86050 26.13030 26.65444 35.49199 35.53092 35.68178 50.02512 215.77838 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.389402 -0.195952 0.176056 -0.102661 -0.131694 0.800564 0.446615 0.418392 -0.426799 -0.570458 -1.332932 -1.159170 -0.588384 -0.576456 0.983378 -0.007110 -0.595587 -0.511049 -0.599303 -0.614947 -0.052484 0.795750 0.128079 0.146071 0.169072 0.149561 0.161470 0.154949 0.251026 0.162880 0.172472 0.154055 0.120077 0.153334 0.145981 0.145771 0.165064 0.246396 0.140257 0.135107 0.118869 0.147144 0.145460 0.141733 -0.00000 1.5905 -2.6001 1.8076 3.5437 -153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386 -7.8905 -3.6687 11.5593 -3.3340 0.6066 -6.4386 58.3251 -49.4735 1.3932 -24.1221 -21.4872 0.8463 -6.2998 15.3221 -19.9226 -2.4644 -7056.5335 -3372.4964 -826.3463 -83.0675 -37.1964 -167.1372 -129.0588 -12.7522 -5.6814 -1737.8482 -1224.8672 -613.8368 -61.8197 -68.3386 22.8580 (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)|(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)|(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)|(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)|(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) GINC-DEPAZ03 PAULAPLA 2021-07-26T00:00:00.000 0 Wavefunction metconazole_cis CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0528511 RMSD=5.899e-09 Dipole=-0.981606,0.5359107,0.8325063 Quadrupole=-3.5733526,-6.0920576,9.6654102,-2.3238353,-3.0364678,0.9203207 PG=C01 [X(C17H22Cl1N3O1)] 0 5.193811611 0.8889068775 0.613497675 0 -1.3328237217 0.3371874782 -1.5056156774 0 -0.4703517053 -2.1528109426 -0.1500179228 0 -0.3095997153 -2.2961961831 -1.4913292143 0 -0.560995643 -4.3159499378 -0.5148196048 0 -1.5996974593 0.0872354638 -0.1246254401 0 -3.0759322554 -0.4347985906 0.055158904 0 -1.6016770752 1.4734932889 0.5991319792 0 -3.8647764014 0.8696789901 -0.1860995177 0 -3.0757156648 1.9702135333 0.5419325674 0 -0.5015480528 -0.8257616502 0.4606735253 0 -0.6217407091 2.5172143155 0.0225723666 0 -3.3304615911 -0.9481595078 1.4871959269 0 -3.497261815 -1.5188752639 -0.9454061671 0 0.8390526239 2.1558117794 0.1520648292 0 -0.6179612934 -3.3696994345 0.4091694535 0 1.575402039 1.7044084279 -0.9474629865 0 1.4813790288 2.2241625562 1.3933849 0 2.9080191208 1.3186834673 -0.8170448317 0 2.8116829152 1.8409524529 1.5458433681 0 -0.3752002744 -3.6093641608 -1.6585334815 0 3.5133536217 1.3854292918 0.4336113387 0 -1.3232353318 1.3013458085 1.643835527 0 -4.9012308905 0.7863732979 0.1521302875 0 -3.8803862246 1.072515128 -1.2596094209 0 -3.1498075761 2.9274936237 0.020912856 0 -3.4613677068 2.1313762375 1.552024971 0 -0.6467310363 -0.9701758781 1.5302812252 0 0.4715111482 -0.362552072 0.3063300698 0 -0.8041026606 3.4576156975 0.5543804541 0 -0.8721846831 2.6853794321 -1.0257238324 0 -4.3990091073 -1.1351526305 1.6246696845 0 -2.8138859591 -1.8927544366 1.6751192072 0 -3.0222620515 -0.234222982 2.2552386064 0 -3.0020207323 -2.4745872189 -0.7631596602 0 -4.5750301584 -1.6893099559 -0.8610518645 0 -3.2893291799 -1.2107672658 -1.9708328469 0 -1.0384312725 -0.4933014502 -1.9149675056 0 -0.757396337 -3.5153077542 1.4691737639 0 1.0878792564 1.6248154623 -1.9115135173 0 0.9342798168 2.5813257741 2.2604922986 0 3.4683137764 0.9635184748 -1.6725578852 0 3.3005001373 1.8970211776 2.5102335043 0 -0.2831082684 -4.0635532306 -2.6329785955 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1938,.8889,.6135;-1.3328,.3372,-1.5056;-.4704,-2.1528,-.15;-.3096,-2.2962,-1.4913;-.561,-4.3159,-.5148;-1.5997,.0872,-.1246;-3.0759,-.4348,.0552;-1.6017,1.4735,.5991;-3.8648,.8697,-.1861;-3.0757,1.9702,.5419;-.5015,-.8258,.4607;-.6217,2.5172,.0226;-3.3305,-.9482,1.4872;-3.4973,-1.5189,-.9454;.8391,2.1558,.1521;-.618,-3.3697,.4092;1.5754,1.7044,-.9475;1.4814,2.2242,1.3934;2.908,1.3187,-.817;2.8117,1.841,1.5458;-.3752,-3.6094,-1.6585;3.5134,1.3854,.4336;-1.3232,1.3013,1.6438;-4.9012,.7864,.1521;-3.8804,1.0725,-1.2596;-3.1498,2.9275,.0209;-3.4614,2.1314,1.552;-.6467,-.9702,1.5303;.4715,-.3626,.3063;-.8041,3.4576,.5544;-.8722,2.6854,-1.0257;-4.399,-1.1352,1.6247;-2.8139,-1.8928,1.6751;-3.0223,-.2342,2.2552;-3.002,-2.4746,-.7632;-4.575,-1.6893,-.8611;-3.2893,-1.2108,-1.9708;-1.0384,-.4933,-1.915;-.7574,-3.5153,1.4692;1.0879,1.6248,-1.9115;.9343,2.5813,2.2605;3.4683,.9635,-1.6726;3.3005,1.897,2.5102;-.2831,-4.0636,-2.633; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metconazole_cis CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 646 A 624 A 624 985 646 85 85 2023.6296927389 44 44 44 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 -0.0583199758 0.000000 6.884185 0.000000 6.474392 2.963376 0.000000 6.697963 2.825226 1.358498 0.000000 7.841010 4.819656 2.195556 2.257471 0.000000 6.880354 1.428577 2.508760 3.035289 4.540836 0.000000 8.393605 2.463820 3.127733 3.675462 4.659734 1.576106 0.000000 6.820602 2.406956 3.871848 4.500006 5.986782 1.563822 2.472026 0.000000 9.093830 2.904385 4.545203 4.936160 6.157416 2.397202 1.543419 2.470384 0.000000 8.340229 3.145934 4.926058 5.476112 6.852474 2.483654 2.453779 1.556532 1.537473 0.000000 5.949837 2.431000 1.461156 2.451395 3.624436 1.543396 2.635289 2.552651 3.821536 3.801371 0.000000 6.068050 2.755633 4.675665 5.055517 6.854532 2.623521 3.839075 1.543389 3.643514 2.567282 3.373702 0.000000 8.763641 3.820942 3.508829 4.451339 4.797918 2.581774 1.542418 3.105118 2.527834 3.078201 3.011890 4.635850 0.000000 9.152178 2.905787 3.193227 3.326176 4.078074 2.618019 1.534233 3.864338 2.533141 3.816231 3.381090 5.049319 2.504215 0.000000 4.558716 3.282125 4.513316 4.882676 6.654966 3.209839 4.695504 2.573439 4.888200 3.938509 3.283631 1.510396 5.366755 5.788902 0.000000 7.207925 4.233018 1.347329 2.204403 1.323779 3.633062 3.844553 4.945735 5.372940 5.879868 2.547121 5.899595 3.792579 3.681141 5.720163 0.000000 4.024243 3.261687 4.438375 4.455767 6.402819 3.656989 5.216931 3.541061 5.556257 4.890997 3.563472 2.535559 6.085325 6.010115 1.398191 5.691912 0.000000 4.021603 4.459217 5.034803 5.653567 7.112356 4.045225 5.443345 3.271021 5.736791 4.642906 3.755528 2.527473 5.764220 6.653356 1.399332 6.055345 2.399699 0.000000 2.730569 4.407064 4.889743 4.886214 6.623783 4.723920 6.296278 4.729364 6.816924 6.170607 4.225678 3.821078 7.026147 7.006842 2.433224 5.993085 1.393435 2.782300 0.000000 2.729505 5.361870 5.440390 6.006898 7.316334 5.032521 6.485769 4.528690 6.965494 5.973777 4.389357 3.816554 6.746001 7.569515 2.435780 6.340771 2.786326 1.392768 2.421835 0.000000 7.510690 4.063951 2.099100 1.325395 1.357153 4.185345 4.506502 5.695326 5.865751 6.577729 3.500778 6.357819 5.070621 3.824390 6.163597 2.095654 5.704967 6.840404 5.981077 7.080269 0.000000 1.761486 5.323988 5.360007 5.645771 7.071462 5.304736 6.846542 5.118466 7.422051 6.615855 4.583616 4.306843 7.307084 7.712678 2.797256 6.299175 2.400994 2.398658 1.391052 1.391727 6.666775 0.000000 6.610870 3.293742 3.984535 4.878424 6.065873 2.162857 2.934287 1.094792 3.161397 2.175491 2.568974 2.144510 3.018902 4.402750 2.762423 4.882671 3.908886 2.963137 4.894869 4.171130 5.993287 4.986412 0.000000 10.106100 3.960230 5.325673 5.769425 6.731728 3.386076 2.198267 3.399853 1.093425 2.210414 4.695890 4.618077 2.694127 2.913741 5.901374 5.973726 6.633149 6.659254 7.887144 7.908452 6.563990 8.440577 3.910554 0.000000 9.267325 2.662950 4.823096 4.914512 6.372489 2.731393 2.155866 2.967864 1.092616 2.167697 4.240209 3.788128 3.454053 2.638335 5.043754 5.758603 5.501123 6.092060 6.807269 7.296907 5.862206 7.591594 3.875742 1.765506 0.000000 8.609470 3.513034 5.746146 6.135193 7.710800 3.238995 3.363278 2.201173 2.188295 1.092399 4.614498 2.561143 4.147687 4.563408 4.064935 6.798208 4.976072 4.881213 6.323583 6.248628 7.297225 6.851715 2.935064 2.769314 2.369478 0.000000 8.794128 4.135091 5.495215 6.228888 7.365597 3.233494 2.995734 2.190722 2.185336 1.093155 4.323915 3.248319 3.082998 4.422984 4.522621 6.297056 5.639042 4.946162 6.844125 6.279773 7.265550 7.103100 2.295428 2.417011 3.033488 1.753618 0.000000 6.197469 3.375884 2.062314 3.316944 3.922243 2.182883 2.891995 2.783968 4.084953 3.939884 1.089034 3.799434 2.684167 3.815183 3.725430 2.648666 4.269718 3.840754 4.835811 4.456828 4.148202 4.904882 2.372839 4.804741 4.734195 4.871900 4.188350 0.000000 4.894959 2.651114 2.073737 2.753306 4.167699 2.162854 3.557058 2.784763 4.534784 4.252073 1.088682 3.093343 4.023975 4.319153 2.549714 3.200072 2.657611 2.982049 3.166243 3.445030 3.888367 3.510619 2.789013 5.496377 4.842581 4.901001 4.820682 1.765709 0.000000 6.525085 3.776268 5.664314 6.126648 7.850517 3.528949 4.534459 2.138894 4.075960 2.715280 4.295072 1.095642 5.163670 5.853881 2.134598 6.831396 3.315315 2.729242 4.498409 4.082953 7.417759 4.790508 2.471014 4.907525 4.294506 2.463321 3.132932 4.536793 4.035146 0.000000 6.535340 2.440592 4.933195 5.034817 7.026840 2.844575 3.969927 2.154294 3.599631 2.797241 3.830778 1.090838 5.055739 4.957140 2.143819 6.227963 2.638012 3.406475 4.025090 4.571312 6.345962 4.801299 3.040648 4.607253 3.421302 2.518260 3.695345 4.466215 3.587447 1.760032 0.000000 9.856039 4.622550 4.429390 5.270744 5.424503 3.520002 2.168961 3.960029 2.753841 3.544958 4.079315 5.493110 1.093462 2.750578 6.358955 4.557078 7.097363 6.776242 8.085539 7.801121 5.752581 8.389126 3.923936 2.472420 3.669037 4.542866 3.399215 3.757089 5.104596 5.929789 5.836055 0.000000 8.543296 4.157314 2.981763 4.057168 3.967773 2.938315 2.195125 3.736151 3.492785 4.034252 2.821393 5.194635 1.092898 2.733851 5.661673 2.933612 6.251669 5.956314 7.018861 6.753096 4.472938 7.233380 3.524953 3.722127 4.306144 5.107253 4.077746 2.359807 3.874137 5.824238 5.658981 1.757590 0.000000 8.453437 4.162299 3.997310 5.064291 5.512853 2.791197 2.209856 2.770748 2.808658 2.792457 3.150299 4.279919 1.092969 3.481391 5.004534 4.361175 5.929090 5.202810 6.857017 6.232536 5.806559 6.975376 2.370333 2.999201 3.846830 3.873620 2.506668 2.590432 4.002645 4.630640 4.889951 1.762023 1.769374 0.000000 8.965486 3.353138 2.624658 2.794850 3.067718 2.989510 2.199056 4.405013 3.501637 4.633028 3.235546 5.585803 2.738970 1.091725 6.085399 2.803448 6.200869 6.843231 7.022847 7.599640 2.998266 7.666948 4.782219 3.883120 3.687807 5.460686 5.175517 3.615317 4.203561 6.462027 5.588416 3.073661 2.513788 3.759038 0.000000 10.210376 3.877378 4.191514 4.354246 4.809531 3.542745 2.158827 4.579988 2.740154 4.196239 4.368745 5.839875 2.759080 1.094417 6.717415 4.482808 7.025141 7.554988 8.065109 8.533430 4.686273 8.749407 5.078647 2.694801 2.875597 4.911619 4.654119 4.654800 5.347022 6.535609 5.733767 2.552819 3.094379 3.773544 1.760853 0.000000 9.113236 2.537815 3.485606 3.207315 4.382458 2.819246 2.179979 4.081439 2.800834 4.059342 3.719163 4.998754 3.468230 1.090718 5.734465 4.178709 5.762911 6.773209 6.792384 7.674787 3.787208 7.667991 4.821002 3.330731 2.463446 4.594749 4.859017 4.393064 4.477595 5.860619 4.681429 3.763608 3.739535 4.345647 1.771514 1.764552 0.000000 6.866184 0.971570 2.488319 1.990250 4.098902 1.964018 2.834825 3.241331 3.582587 4.031847 2.458138 3.604289 4.127350 2.835084 3.849074 3.721837 3.549383 4.967821 4.479196 5.678850 3.196167 5.455657 3.995867 4.564174 3.310285 4.461769 4.977910 3.500082 2.689086 4.665012 3.304906 4.922854 4.242574 4.625292 3.017920 3.879266 2.363138 0.000000 7.452930 4.901246 2.135550 3.232852 2.148448 4.028397 4.106651 5.133996 5.623509 6.027049 2.883780 6.205029 3.634727 4.162067 6.036971 1.079006 6.207054 6.161118 6.483019 6.436904 3.152376 6.582471 4.852920 6.116406 6.184452 7.023587 6.261259 2.548269 3.578028 7.032829 6.684775 4.353236 2.627593 4.063623 3.332379 4.830999 4.853374 4.545758 0.000000 4.876056 2.771740 4.449878 4.183758 6.321569 3.574939 5.044516 3.682384 5.298687 4.845020 3.762829 2.731275 6.139476 5.642665 2.145280 5.765470 1.083239 3.381777 2.145807 3.869306 5.440702 3.382284 4.307971 6.389918 5.041198 4.836241 5.740065 4.646375 3.041113 3.608239 2.398181 7.087169 6.360896 6.140937 5.903482 6.644956 5.215746 3.001271 6.423002 0.000000 4.870368 4.935533 5.495052 6.278027 7.583575 4.281392 5.481086 3.227768 5.652122 4.405334 4.112079 2.726462 5.589568 6.835788 2.153044 6.422737 3.386886 1.085706 3.867964 2.140915 7.442993 3.379243 2.667394 6.459120 6.152124 4.670687 4.475053 3.955498 3.563611 2.588566 3.751447 6.531497 5.865902 4.856085 7.085139 7.637726 7.079757 5.547917 6.376276 4.283006 0.000000 2.865128 4.844696 5.248116 4.993117 6.741549 5.371099 6.911400 5.579019 7.482819 6.981527 4.848918 4.692119 7.737047 7.430361 3.415234 6.309359 2.158193 3.864859 1.082578 3.399877 5.973613 2.148485 5.837083 8.567972 7.361100 7.108064 7.731902 5.561560 3.828222 5.425248 4.714141 8.784697 7.670155 7.680478 7.383279 8.508315 7.105084 4.742556 6.912813 2.482112 4.950506 0.000000 2.863307 6.326754 6.139821 6.828499 7.916003 5.850619 7.219672 5.278544 7.724431 6.673507 5.105861 4.685837 7.287751 8.355798 3.418575 6.892544 3.868944 2.159531 3.399897 1.082652 7.823661 2.149277 4.741772 8.605962 8.152095 6.990355 6.833443 4.976119 4.238637 4.807138 5.525921 8.322304 7.241929 6.677166 8.339534 9.287159 8.553605 6.642467 6.844241 4.951932 2.475811 4.288978 0.000000 8.066171 4.662550 3.138645 2.104190 2.151168 5.025365 5.309784 6.545536 6.569044 7.367839 4.483491 7.104444 5.997323 4.433291 6.906244 3.138188 6.290024 7.672052 6.515319 7.867876 1.079033 7.314951 6.939391 7.252977 6.419170 8.008486 8.123592 5.199417 4.786063 8.185272 6.962641 6.606341 5.447652 6.786855 3.662447 5.215108 4.196926 3.719241 4.165714 5.895562 8.341613 6.345630 8.650048 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.287,1.1151,.3084;1.1552,-.4706,-1.5289;1.1465,1.8415,.3246;1.1839,2.2956,-.9552;2.0673,3.831,.4442;1.3575,-.618,-.1225;2.8965,-.7474,.192;.7744,-2.0121,.2799;3.1659,-2.1797,-.316;1.9575,-3.0138,.1399;.6234,.5119,.6302;-.4602,-2.4659,-.5276;3.1799,-.6624,1.7057;3.7862,.2661,-.5396;-1.6884,-1.6057,-.3465;1.6781,2.7738,1.1392;-2.0925,-.7006,-1.3326;-2.4298,-1.6649,.8387;-3.1934,.1324,-1.1432;-3.5317,-.8395,1.0492;1.7473,3.4887,-.8295;-3.901,.0586,.0522;.4775,-1.955,1.3321;4.1206,-2.5678,.0496;3.2115,-2.1582,-1.4074;1.723,-3.8041,-.5768;2.154,-3.5051,1.0965;.7051,.3768,1.7077;-.4316,.4966,.3618;-.6926,-3.489,-.2118;-.1873,-2.508,-1.5829;4.2225,-.9297,1.8987;3.034,.3513,2.0874;2.5549,-1.3395,2.2934;3.6646,1.2828,-.1607;4.8364,-.0093,-.4019;3.5815,.2688,-1.6109;1.2313,.4721,-1.7513;1.7558,2.6439,2.2075;-1.5173,-.6263,-2.2475;-2.1426,-2.3669,1.6156;-3.4946,.8354,-1.9093;-4.0994,-.892,1.9695;1.9269,4.1251,-1.6822; 0.3770637 0.1816290 0.1390625 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= 624 RedAO= T EigKep= 1.09D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.05285112927 -1361.05285113 1 1.356019824106e+03 -7.235055260695e+03 2.494411212697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0256 246.70 0.0084 0.000 83 86 0.11263 83 87 -0.14895 84 86 -0.13168 84 87 0.25748 85 86 0.54687 85 87 0.27050 -1360.86816307 2 Singlet-A 5.4985 225.49 0.0968 0.000 83 86 0.11414 84 86 -0.15160 85 86 -0.26594 85 87 0.54633 85 88 0.26908 3 Singlet-A 5.5624 222.90 0.0695 0.000 84 86 0.10903 85 86 0.15500 85 87 -0.19805 85 88 0.62267 85 89 -0.11961 4 Singlet-A 5.7170 216.87 0.0010 0.000 85 88 0.15905 85 89 0.61220 85 90 -0.27682 5 Singlet-A 5.9704 207.67 0.0123 0.000 83 86 0.50624 84 86 0.45145 84 87 0.13024 6 Singlet-A 6.0063 206.42 0.0100 0.000 83 87 0.27494 84 86 -0.11852 84 87 0.32462 84 88 0.19606 85 89 -0.18838 85 90 -0.31042 85 91 0.12466 85 92 -0.12476 85 93 0.23363 7 Singlet-A 6.0111 206.26 0.0256 0.000 83 87 0.25328 83 88 0.11203 84 87 0.30662 84 88 0.21402 85 89 0.23095 85 90 0.32385 85 92 0.14264 85 93 -0.21696 8 Singlet-A 6.0790 203.95 0.0159 0.000 81 88 0.26977 83 87 -0.22991 83 88 0.32400 84 86 0.10405 84 87 -0.21324 84 88 0.42308 9 Singlet-A 6.1179 202.66 0.0011 0.000 81 87 0.14719 81 88 0.58066 82 88 -0.11088 83 87 0.10572 84 88 -0.30851 10 Singlet-A 6.2401 198.69 0.0009 0.000 83 88 0.13479 84 88 -0.13496 85 90 0.22913 85 91 0.48083 85 92 0.21495 85 93 0.25765 85 94 -0.17000 PT45115.100S 2021-07-26T15:30:57.000 -101.55463 -19.11981 -14.41881 -14.35709 -14.32036 -10.25492 -10.24441 -10.24196 -10.23507 -10.23311 -10.19378 -10.19314 -10.19171 -10.19129 -10.19011 -10.18902 -10.18568 -10.17927 -10.17277 -10.17235 -10.16622 -10.15973 -9.46920 -7.23374 -7.22405 -7.22375 -1.10144 -1.03133 -0.92332 -0.89845 -0.86715 -0.85447 -0.84575 -0.79611 -0.76652 -0.76326 -0.75653 -0.71031 -0.69670 -0.67495 -0.64830 -0.64573 -0.63027 -0.61595 -0.59515 -0.57215 -0.56241 -0.54955 -0.52502 -0.51713 -0.49565 -0.49071 -0.48041 -0.47327 -0.46557 -0.46184 -0.45451 -0.44717 -0.43982 -0.43743 -0.43273 -0.42248 -0.41656 -0.40107 -0.39956 -0.39598 -0.38351 -0.38130 -0.37466 -0.36771 -0.36239 -0.35592 -0.34405 -0.33958 -0.33194 -0.32720 -0.32345 -0.31809 -0.31796 -0.30793 -0.29793 -0.28637 -0.27719 -0.27099 -0.24736 -0.03168 -0.02845 -0.02293 -0.01405 0.00178 0.00492 0.00751 0.01271 0.01689 0.02154 0.02329 0.02612 0.03190 0.03326 0.04000 0.04505 0.04961 0.05234 0.05478 0.05697 0.05972 0.06277 0.06867 0.07499 0.07744 0.07903 0.08056 0.08373 0.08639 0.09707 0.09803 0.10093 0.10439 0.10663 0.10751 0.11281 0.11611 0.11975 0.12178 0.12508 0.12788 0.12908 0.13421 0.13542 0.13751 0.14205 0.14542 0.14804 0.15271 0.15389 0.15594 0.15976 0.16269 0.16472 0.16878 0.17068 0.17345 0.17643 0.18063 0.18152 0.18216 0.18571 0.18935 0.19107 0.19402 0.19580 0.20041 0.20289 0.20398 0.20727 0.20772 0.21039 0.21299 0.21751 0.21809 0.22009 0.22286 0.22391 0.22538 0.22826 0.22924 0.23572 0.23832 0.24084 0.24444 0.24742 0.24936 0.25138 0.25351 0.25502 0.25906 0.26094 0.26565 0.26791 0.26937 0.27067 0.27478 0.27879 0.28070 0.28671 0.28937 0.29351 0.29682 0.30065 0.30103 0.30568 0.30690 0.31348 0.31527 0.31818 0.31934 0.32255 0.32921 0.33381 0.33471 0.33834 0.33927 0.34451 0.34960 0.35804 0.36088 0.36917 0.37686 0.37803 0.38459 0.38628 0.40024 0.40634 0.42107 0.42156 0.42641 0.43126 0.44248 0.44882 0.45230 0.45543 0.45925 0.46522 0.47579 0.48119 0.48993 0.49324 0.50219 0.51316 0.51935 0.52627 0.52760 0.53157 0.54420 0.55402 0.55610 0.55779 0.56562 0.57388 0.57531 0.58155 0.58904 0.59347 0.59648 0.60691 0.60992 0.61515 0.62015 0.62443 0.62978 0.63846 0.64461 0.65349 0.65540 0.66026 0.66102 0.66703 0.67055 0.67813 0.68476 0.68725 0.68846 0.69477 0.69900 0.70099 0.70395 0.70672 0.71221 0.71519 0.72132 0.72460 0.72757 0.73134 0.73544 0.74268 0.74372 0.75059 0.75639 0.76129 0.76330 0.77091 0.77247 0.77919 0.78769 0.79298 0.80007 0.80339 0.80858 0.82419 0.82518 0.83311 0.83529 0.84831 0.85143 0.86269 0.86572 0.87379 0.87831 0.88785 0.89153 0.89315 0.90063 0.90333 0.91376 0.92301 0.92785 0.93759 0.94539 0.94896 0.96052 0.96806 0.98389 0.99482 0.99856 1.00414 1.00907 1.01784 1.02845 1.04783 1.05208 1.05703 1.06582 1.07735 1.09772 1.10199 1.11383 1.11624 1.12533 1.13684 1.14600 1.16078 1.16588 1.17065 1.18228 1.19150 1.21000 1.21906 1.23052 1.23248 1.24331 1.26108 1.27231 1.27965 1.29320 1.30231 1.30779 1.31779 1.33095 1.35413 1.37219 1.38043 1.39186 1.39472 1.40442 1.41099 1.43348 1.45000 1.45816 1.46207 1.47260 1.47826 1.49756 1.50311 1.51500 1.51876 1.52676 1.53207 1.53768 1.54726 1.55646 1.56418 1.57076 1.58477 1.59129 1.59300 1.60794 1.61380 1.61786 1.62419 1.62518 1.63393 1.64212 1.64693 1.65636 1.66266 1.66518 1.67388 1.67953 1.68677 1.69205 1.69369 1.69794 1.72256 1.72561 1.73119 1.73316 1.74298 1.74985 1.75947 1.77060 1.77611 1.78062 1.78262 1.79199 1.80197 1.80725 1.81543 1.82342 1.83959 1.84020 1.84605 1.86781 1.87104 1.87994 1.88280 1.89088 1.90153 1.90794 1.92703 1.92788 1.93016 1.94190 1.94501 1.95898 1.96998 1.97682 1.98390 1.99162 1.99927 2.00272 2.02271 2.03334 2.04422 2.05435 2.07110 2.07390 2.08159 2.09297 2.10221 2.12240 2.13749 2.15121 2.17062 2.18158 2.18527 2.18891 2.19372 2.21568 2.23446 2.24559 2.25684 2.26656 2.27278 2.28304 2.29065 2.30366 2.31143 2.31796 2.32423 2.33357 2.33776 2.36380 2.37491 2.40212 2.40781 2.40915 2.42761 2.43006 2.44084 2.44857 2.45495 2.46127 2.47993 2.49144 2.51507 2.51987 2.53175 2.53781 2.54689 2.55996 2.56418 2.56986 2.57722 2.59034 2.59320 2.60743 2.61370 2.62394 2.62750 2.63913 2.64502 2.65644 2.66664 2.67504 2.67979 2.69429 2.70214 2.71428 2.72649 2.73478 2.74610 2.75916 2.76146 2.76912 2.78332 2.78558 2.79906 2.80640 2.81097 2.82067 2.83270 2.83850 2.85476 2.86164 2.86854 2.88385 2.89686 2.90703 2.91863 2.91998 2.92760 2.93026 2.93840 2.94961 2.95921 2.96826 2.97549 2.98950 3.01052 3.03341 3.06383 3.06638 3.08131 3.08786 3.11803 3.12940 3.13647 3.15209 3.15910 3.17470 3.18714 3.20592 3.22631 3.24101 3.24600 3.27084 3.29313 3.32320 3.34224 3.36742 3.38010 3.42955 3.46952 3.50486 3.51744 3.55582 3.57608 3.60602 3.67402 3.67711 3.68988 3.70496 3.70793 3.78996 3.80569 3.80853 3.81833 3.82190 3.84007 3.85434 3.85988 3.90502 3.93097 3.93392 3.96403 4.00242 4.02028 4.05547 4.12307 4.14305 4.14656 4.15710 4.17497 4.24192 4.29039 4.33164 4.36059 4.39166 4.42259 4.47770 4.67274 4.80565 4.83396 5.09163 5.26578 5.43283 5.48993 5.72735 9.78571 23.59344 23.76248 23.80982 23.86489 23.90285 23.92716 23.93396 23.93720 23.95422 23.95794 23.96429 23.98818 24.00748 24.02113 24.06824 24.09219 24.17186 25.86050 26.13030 26.65444 35.49199 35.53092 35.68178 50.02512 215.77838 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.389402 -0.195952 0.176056 -0.102661 -0.131694 0.800564 0.446615 0.418392 -0.426799 -0.570458 -1.332932 -1.159170 -0.588384 -0.576456 0.983378 -0.007110 -0.595587 -0.511049 -0.599303 -0.614947 -0.052484 0.795750 0.128079 0.146071 0.169072 0.149561 0.161470 0.154949 0.251026 0.162880 0.172472 0.154055 0.120077 0.153334 0.145981 0.145771 0.165064 0.246396 0.140257 0.135107 0.118869 0.147144 0.145460 0.141733 -0.00000 1.5905 -2.6001 1.8076 3.5437 -153.3267 -149.1049 -133.8769 -3.3340 0.6066 -6.4386 -7.8905 -3.6687 11.5593 -3.3340 0.6066 -6.4386 58.3251 -49.4735 1.3932 -24.1221 -21.4872 0.8463 -6.2998 15.3221 -19.9226 -2.4644 -7056.5335 -3372.4964 -826.3463 -83.0675 -37.1964 -167.1372 -129.0588 -12.7522 -5.6814 -1737.8482 -1224.8672 -613.8368 -61.8197 -68.3386 22.8580 (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)|(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)|(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)|(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)|(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) GINC-DEPAZ03 PAULAPLA 2021-07-26T00:00:00.000 0 Electronic spectrum metconazole_cis CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0528511 RMSD=6.386e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.193811611 0.8889068775 0.613497675 0 -1.3328237217 0.3371874782 -1.5056156774 0 -0.4703517053 -2.1528109426 -0.1500179228 0 -0.3095997153 -2.2961961831 -1.4913292143 0 -0.560995643 -4.3159499378 -0.5148196048 0 -1.5996974593 0.0872354638 -0.1246254401 0 -3.0759322554 -0.4347985906 0.055158904 0 -1.6016770752 1.4734932889 0.5991319792 0 -3.8647764014 0.8696789901 -0.1860995177 0 -3.0757156648 1.9702135333 0.5419325674 0 -0.5015480528 -0.8257616502 0.4606735253 0 -0.6217407091 2.5172143155 0.0225723666 0 -3.3304615911 -0.9481595078 1.4871959269 0 -3.497261815 -1.5188752639 -0.9454061671 0 0.8390526239 2.1558117794 0.1520648292 0 -0.6179612934 -3.3696994345 0.4091694535 0 1.575402039 1.7044084279 -0.9474629865 0 1.4813790288 2.2241625562 1.3933849 0 2.9080191208 1.3186834673 -0.8170448317 0 2.8116829152 1.8409524529 1.5458433681 0 -0.3752002744 -3.6093641608 -1.6585334815 0 3.5133536217 1.3854292918 0.4336113387 0 -1.3232353318 1.3013458085 1.643835527 0 -4.9012308905 0.7863732979 0.1521302875 0 -3.8803862246 1.072515128 -1.2596094209 0 -3.1498075761 2.9274936237 0.020912856 0 -3.4613677068 2.1313762375 1.552024971 0 -0.6467310363 -0.9701758781 1.5302812252 0 0.4715111482 -0.362552072 0.3063300698 0 -0.8041026606 3.4576156975 0.5543804541 0 -0.8721846831 2.6853794321 -1.0257238324 0 -4.3990091073 -1.1351526305 1.6246696845 0 -2.8138859591 -1.8927544366 1.6751192072 0 -3.0222620515 -0.234222982 2.2552386064 0 -3.0020207323 -2.4745872189 -0.7631596602 0 -4.5750301584 -1.6893099559 -0.8610518645 0 -3.2893291799 -1.2107672658 -1.9708328469 0 -1.0384312725 -0.4933014502 -1.9149675056 0 -0.757396337 -3.5153077542 1.4691737639 0 1.0878792564 1.6248154623 -1.9115135173 0 0.9342798168 2.5813257741 2.2604922986 0 3.4683137764 0.9635184748 -1.6725578852 0 3.3005001373 1.8970211776 2.5102335043 0 -0.2831082684 -4.0635532306 -2.6329785955 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1938,.8889,.6135;-1.3328,.3372,-1.5056;-.4704,-2.1528,-.15;-.3096,-2.2962,-1.4913;-.561,-4.3159,-.5148;-1.5997,.0872,-.1246;-3.0759,-.4348,.0552;-1.6017,1.4735,.5991;-3.8648,.8697,-.1861;-3.0757,1.9702,.5419;-.5015,-.8258,.4607;-.6217,2.5172,.0226;-3.3305,-.9482,1.4872;-3.4973,-1.5189,-.9454;.8391,2.1558,.1521;-.618,-3.3697,.4092;1.5754,1.7044,-.9475;1.4814,2.2242,1.3934;2.908,1.3187,-.817;2.8117,1.841,1.5458;-.3752,-3.6094,-1.6585;3.5134,1.3854,.4336;-1.3232,1.3013,1.6438;-4.9012,.7864,.1521;-3.8804,1.0725,-1.2596;-3.1498,2.9275,.0209;-3.4614,2.1314,1.552;-.6467,-.9702,1.5303;.4715,-.3626,.3063;-.8041,3.4576,.5544;-.8722,2.6854,-1.0257;-4.399,-1.1352,1.6247;-2.8139,-1.8928,1.6751;-3.0223,-.2342,2.2552;-3.002,-2.4746,-.7632;-4.575,-1.6893,-.8611;-3.2893,-1.2108,-1.9708;-1.0384,-.4933,-1.915;-.7574,-3.5153,1.4692;1.0879,1.6248,-1.9115;.9343,2.5813,2.2605;3.4683,.9635,-1.6726;3.3005,1.897,2.5102;-.2831,-4.0636,-2.633; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/gas/CONF2/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_cis CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1196 A 1064 A 1064 1535 1196 85 85 2023.6296927389 44 44 44 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 -0.0583199758 0.000000 6.884185 0.000000 6.474392 2.963376 0.000000 6.697963 2.825226 1.358498 0.000000 7.841010 4.819656 2.195556 2.257471 0.000000 6.880354 1.428577 2.508760 3.035289 4.540836 0.000000 8.393605 2.463820 3.127733 3.675462 4.659734 1.576106 0.000000 6.820602 2.406956 3.871848 4.500006 5.986782 1.563822 2.472026 0.000000 9.093830 2.904385 4.545203 4.936160 6.157416 2.397202 1.543419 2.470384 0.000000 8.340229 3.145934 4.926058 5.476112 6.852474 2.483654 2.453779 1.556532 1.537473 0.000000 5.949837 2.431000 1.461156 2.451395 3.624436 1.543396 2.635289 2.552651 3.821536 3.801371 0.000000 6.068050 2.755633 4.675665 5.055517 6.854532 2.623521 3.839075 1.543389 3.643514 2.567282 3.373702 0.000000 8.763641 3.820942 3.508829 4.451339 4.797918 2.581774 1.542418 3.105118 2.527834 3.078201 3.011890 4.635850 0.000000 9.152178 2.905787 3.193227 3.326176 4.078074 2.618019 1.534233 3.864338 2.533141 3.816231 3.381090 5.049319 2.504215 0.000000 4.558716 3.282125 4.513316 4.882676 6.654966 3.209839 4.695504 2.573439 4.888200 3.938509 3.283631 1.510396 5.366755 5.788902 0.000000 7.207925 4.233018 1.347329 2.204403 1.323779 3.633062 3.844553 4.945735 5.372940 5.879868 2.547121 5.899595 3.792579 3.681141 5.720163 0.000000 4.024243 3.261687 4.438375 4.455767 6.402819 3.656989 5.216931 3.541061 5.556257 4.890997 3.563472 2.535559 6.085325 6.010115 1.398191 5.691912 0.000000 4.021603 4.459217 5.034803 5.653567 7.112356 4.045225 5.443345 3.271021 5.736791 4.642906 3.755528 2.527473 5.764220 6.653356 1.399332 6.055345 2.399699 0.000000 2.730569 4.407064 4.889743 4.886214 6.623783 4.723920 6.296278 4.729364 6.816924 6.170607 4.225678 3.821078 7.026147 7.006842 2.433224 5.993085 1.393435 2.782300 0.000000 2.729505 5.361870 5.440390 6.006898 7.316334 5.032521 6.485769 4.528690 6.965494 5.973777 4.389357 3.816554 6.746001 7.569515 2.435780 6.340771 2.786326 1.392768 2.421835 0.000000 7.510690 4.063951 2.099100 1.325395 1.357153 4.185345 4.506502 5.695326 5.865751 6.577729 3.500778 6.357819 5.070621 3.824390 6.163597 2.095654 5.704967 6.840404 5.981077 7.080269 0.000000 1.761486 5.323988 5.360007 5.645771 7.071462 5.304736 6.846542 5.118466 7.422051 6.615855 4.583616 4.306843 7.307084 7.712678 2.797256 6.299175 2.400994 2.398658 1.391052 1.391727 6.666775 0.000000 6.610870 3.293742 3.984535 4.878424 6.065873 2.162857 2.934287 1.094792 3.161397 2.175491 2.568974 2.144510 3.018902 4.402750 2.762423 4.882671 3.908886 2.963137 4.894869 4.171130 5.993287 4.986412 0.000000 10.106100 3.960230 5.325673 5.769425 6.731728 3.386076 2.198267 3.399853 1.093425 2.210414 4.695890 4.618077 2.694127 2.913741 5.901374 5.973726 6.633149 6.659254 7.887144 7.908452 6.563990 8.440577 3.910554 0.000000 9.267325 2.662950 4.823096 4.914512 6.372489 2.731393 2.155866 2.967864 1.092616 2.167697 4.240209 3.788128 3.454053 2.638335 5.043754 5.758603 5.501123 6.092060 6.807269 7.296907 5.862206 7.591594 3.875742 1.765506 0.000000 8.609470 3.513034 5.746146 6.135193 7.710800 3.238995 3.363278 2.201173 2.188295 1.092399 4.614498 2.561143 4.147687 4.563408 4.064935 6.798208 4.976072 4.881213 6.323583 6.248628 7.297225 6.851715 2.935064 2.769314 2.369478 0.000000 8.794128 4.135091 5.495215 6.228888 7.365597 3.233494 2.995734 2.190722 2.185336 1.093155 4.323915 3.248319 3.082998 4.422984 4.522621 6.297056 5.639042 4.946162 6.844125 6.279773 7.265550 7.103100 2.295428 2.417011 3.033488 1.753618 0.000000 6.197469 3.375884 2.062314 3.316944 3.922243 2.182883 2.891995 2.783968 4.084953 3.939884 1.089034 3.799434 2.684167 3.815183 3.725430 2.648666 4.269718 3.840754 4.835811 4.456828 4.148202 4.904882 2.372839 4.804741 4.734195 4.871900 4.188350 0.000000 4.894959 2.651114 2.073737 2.753306 4.167699 2.162854 3.557058 2.784763 4.534784 4.252073 1.088682 3.093343 4.023975 4.319153 2.549714 3.200072 2.657611 2.982049 3.166243 3.445030 3.888367 3.510619 2.789013 5.496377 4.842581 4.901001 4.820682 1.765709 0.000000 6.525085 3.776268 5.664314 6.126648 7.850517 3.528949 4.534459 2.138894 4.075960 2.715280 4.295072 1.095642 5.163670 5.853881 2.134598 6.831396 3.315315 2.729242 4.498409 4.082953 7.417759 4.790508 2.471014 4.907525 4.294506 2.463321 3.132932 4.536793 4.035146 0.000000 6.535340 2.440592 4.933195 5.034817 7.026840 2.844575 3.969927 2.154294 3.599631 2.797241 3.830778 1.090838 5.055739 4.957140 2.143819 6.227963 2.638012 3.406475 4.025090 4.571312 6.345962 4.801299 3.040648 4.607253 3.421302 2.518260 3.695345 4.466215 3.587447 1.760032 0.000000 9.856039 4.622550 4.429390 5.270744 5.424503 3.520002 2.168961 3.960029 2.753841 3.544958 4.079315 5.493110 1.093462 2.750578 6.358955 4.557078 7.097363 6.776242 8.085539 7.801121 5.752581 8.389126 3.923936 2.472420 3.669037 4.542866 3.399215 3.757089 5.104596 5.929789 5.836055 0.000000 8.543296 4.157314 2.981763 4.057168 3.967773 2.938315 2.195125 3.736151 3.492785 4.034252 2.821393 5.194635 1.092898 2.733851 5.661673 2.933612 6.251669 5.956314 7.018861 6.753096 4.472938 7.233380 3.524953 3.722127 4.306144 5.107253 4.077746 2.359807 3.874137 5.824238 5.658981 1.757590 0.000000 8.453437 4.162299 3.997310 5.064291 5.512853 2.791197 2.209856 2.770748 2.808658 2.792457 3.150299 4.279919 1.092969 3.481391 5.004534 4.361175 5.929090 5.202810 6.857017 6.232536 5.806559 6.975376 2.370333 2.999201 3.846830 3.873620 2.506668 2.590432 4.002645 4.630640 4.889951 1.762023 1.769374 0.000000 8.965486 3.353138 2.624658 2.794850 3.067718 2.989510 2.199056 4.405013 3.501637 4.633028 3.235546 5.585803 2.738970 1.091725 6.085399 2.803448 6.200869 6.843231 7.022847 7.599640 2.998266 7.666948 4.782219 3.883120 3.687807 5.460686 5.175517 3.615317 4.203561 6.462027 5.588416 3.073661 2.513788 3.759038 0.000000 10.210376 3.877378 4.191514 4.354246 4.809531 3.542745 2.158827 4.579988 2.740154 4.196239 4.368745 5.839875 2.759080 1.094417 6.717415 4.482808 7.025141 7.554988 8.065109 8.533430 4.686273 8.749407 5.078647 2.694801 2.875597 4.911619 4.654119 4.654800 5.347022 6.535609 5.733767 2.552819 3.094379 3.773544 1.760853 0.000000 9.113236 2.537815 3.485606 3.207315 4.382458 2.819246 2.179979 4.081439 2.800834 4.059342 3.719163 4.998754 3.468230 1.090718 5.734465 4.178709 5.762911 6.773209 6.792384 7.674787 3.787208 7.667991 4.821002 3.330731 2.463446 4.594749 4.859017 4.393064 4.477595 5.860619 4.681429 3.763608 3.739535 4.345647 1.771514 1.764552 0.000000 6.866184 0.971570 2.488319 1.990250 4.098902 1.964018 2.834825 3.241331 3.582587 4.031847 2.458138 3.604289 4.127350 2.835084 3.849074 3.721837 3.549383 4.967821 4.479196 5.678850 3.196167 5.455657 3.995867 4.564174 3.310285 4.461769 4.977910 3.500082 2.689086 4.665012 3.304906 4.922854 4.242574 4.625292 3.017920 3.879266 2.363138 0.000000 7.452930 4.901246 2.135550 3.232852 2.148448 4.028397 4.106651 5.133996 5.623509 6.027049 2.883780 6.205029 3.634727 4.162067 6.036971 1.079006 6.207054 6.161118 6.483019 6.436904 3.152376 6.582471 4.852920 6.116406 6.184452 7.023587 6.261259 2.548269 3.578028 7.032829 6.684775 4.353236 2.627593 4.063623 3.332379 4.830999 4.853374 4.545758 0.000000 4.876056 2.771740 4.449878 4.183758 6.321569 3.574939 5.044516 3.682384 5.298687 4.845020 3.762829 2.731275 6.139476 5.642665 2.145280 5.765470 1.083239 3.381777 2.145807 3.869306 5.440702 3.382284 4.307971 6.389918 5.041198 4.836241 5.740065 4.646375 3.041113 3.608239 2.398181 7.087169 6.360896 6.140937 5.903482 6.644956 5.215746 3.001271 6.423002 0.000000 4.870368 4.935533 5.495052 6.278027 7.583575 4.281392 5.481086 3.227768 5.652122 4.405334 4.112079 2.726462 5.589568 6.835788 2.153044 6.422737 3.386886 1.085706 3.867964 2.140915 7.442993 3.379243 2.667394 6.459120 6.152124 4.670687 4.475053 3.955498 3.563611 2.588566 3.751447 6.531497 5.865902 4.856085 7.085139 7.637726 7.079757 5.547917 6.376276 4.283006 0.000000 2.865128 4.844696 5.248116 4.993117 6.741549 5.371099 6.911400 5.579019 7.482819 6.981527 4.848918 4.692119 7.737047 7.430361 3.415234 6.309359 2.158193 3.864859 1.082578 3.399877 5.973613 2.148485 5.837083 8.567972 7.361100 7.108064 7.731902 5.561560 3.828222 5.425248 4.714141 8.784697 7.670155 7.680478 7.383279 8.508315 7.105084 4.742556 6.912813 2.482112 4.950506 0.000000 2.863307 6.326754 6.139821 6.828499 7.916003 5.850619 7.219672 5.278544 7.724431 6.673507 5.105861 4.685837 7.287751 8.355798 3.418575 6.892544 3.868944 2.159531 3.399897 1.082652 7.823661 2.149277 4.741772 8.605962 8.152095 6.990355 6.833443 4.976119 4.238637 4.807138 5.525921 8.322304 7.241929 6.677166 8.339534 9.287159 8.553605 6.642467 6.844241 4.951932 2.475811 4.288978 0.000000 8.066171 4.662550 3.138645 2.104190 2.151168 5.025365 5.309784 6.545536 6.569044 7.367839 4.483491 7.104444 5.997323 4.433291 6.906244 3.138188 6.290024 7.672052 6.515319 7.867876 1.079033 7.314951 6.939391 7.252977 6.419170 8.008486 8.123592 5.199417 4.786063 8.185272 6.962641 6.606341 5.447652 6.786855 3.662447 5.215108 4.196926 3.719241 4.165714 5.895562 8.341613 6.345630 8.650048 0.000000 C17H22ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.287,1.1151,.3084;1.1552,-.4706,-1.5289;1.1465,1.8415,.3246;1.1839,2.2956,-.9552;2.0673,3.831,.4442;1.3575,-.618,-.1225;2.8965,-.7474,.192;.7744,-2.0121,.2799;3.1659,-2.1797,-.316;1.9575,-3.0138,.1399;.6234,.5119,.6302;-.4602,-2.4659,-.5276;3.1799,-.6624,1.7057;3.7862,.2661,-.5396;-1.6884,-1.6057,-.3465;1.6781,2.7738,1.1392;-2.0925,-.7006,-1.3326;-2.4298,-1.6649,.8387;-3.1934,.1324,-1.1432;-3.5317,-.8395,1.0492;1.7473,3.4887,-.8295;-3.901,.0586,.0522;.4775,-1.955,1.3321;4.1206,-2.5678,.0496;3.2115,-2.1582,-1.4074;1.723,-3.8041,-.5768;2.154,-3.5051,1.0965;.7051,.3768,1.7077;-.4316,.4966,.3618;-.6926,-3.489,-.2118;-.1873,-2.508,-1.5829;4.2225,-.9297,1.8987;3.034,.3513,2.0874;2.5549,-1.3395,2.2934;3.6646,1.2828,-.1607;4.8364,-.0093,-.4019;3.5815,.2688,-1.6109;1.2313,.4721,-1.7513;1.7558,2.6439,2.2075;-1.5173,-.6263,-2.2475;-2.1426,-2.3669,1.6156;-3.4946,.8354,-1.9093;-4.0994,-.892,1.9695;1.9269,4.1251,-1.6822; 0.3770637 0.1816290 0.1390625 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= 1064 RedAO= T EigKep= 1.21D-06 NBF= 1064 NBsUse= 1061 1.00D-06 EigRej= 9.60D-07 NBFU= 1061 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= 1193 1190 1190 1190 1193 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.05863205684 -1361.11591862351 -0.057286566669 -1361.11575431244 0.000164311065 -1361.11623246708 -0.000478154638 -1361.11625694993 -0.000024482846 -1361.11626273234 -0.000005782419 -1361.11626343749 -0.000000705145 -1361.11626347877 -0.000000041280 -1361.11626348996 -0.000000011194 -1361.11626349051 -0.000000000544 -1361.11626349036 0.000000000148 -1361.11626349062 -0.000000000266 -1361.11626349 12 1.355751393307e+03 -7.235152785727e+03 2.494713756166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT45285.800S 2021-07-26T16:18:09.000 -101.55287 -19.11990 -14.41703 -14.35537 -14.31894 -10.25224 -10.24274 -10.24005 -10.23291 -10.23065 -10.19204 -10.19189 -10.19005 -10.18996 -10.18855 -10.18768 -10.18428 -10.17816 -10.17112 -10.17106 -10.16512 -10.15810 -9.46757 -7.23139 -7.22281 -7.22249 -1.09695 -1.02892 -0.91994 -0.89583 -0.86464 -0.85218 -0.84377 -0.79479 -0.76481 -0.76106 -0.75512 -0.70894 -0.69567 -0.67317 -0.64565 -0.64459 -0.62865 -0.61396 -0.59370 -0.57091 -0.56074 -0.54772 -0.52366 -0.51569 -0.49423 -0.48895 -0.47891 -0.47196 -0.46449 -0.46048 -0.45294 -0.44610 -0.43833 -0.43575 -0.43130 -0.42140 -0.41585 -0.40035 -0.39907 -0.39532 -0.38308 -0.37997 -0.37377 -0.36669 -0.36144 -0.35515 -0.34350 -0.33890 -0.33116 -0.32669 -0.32288 -0.31742 -0.31732 -0.30702 -0.29718 -0.28539 -0.27680 -0.27072 -0.24694 -0.03230 -0.02912 -0.02224 -0.01458 0.00065 0.00453 0.00643 0.01163 0.01649 0.02085 0.02205 0.02481 0.03063 0.03194 0.03883 0.04381 0.04791 0.05089 0.05315 0.05561 0.05803 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1.61165 1.61936 1.62056 1.62394 1.63352 1.63812 1.65207 1.66268 1.66774 1.67193 1.67439 1.68880 1.69233 1.69690 1.70441 1.70871 1.71942 1.72173 1.73270 1.73539 1.74165 1.74849 1.75259 1.76685 1.77706 1.78237 1.78737 1.79957 1.79999 1.81165 1.82399 1.82482 1.84080 1.84733 1.85679 1.86539 1.86990 1.87609 1.88434 1.89983 1.90771 1.91600 1.92113 1.93098 1.93753 1.94719 1.95471 1.96001 1.96339 1.97316 1.98068 1.99166 1.99476 2.00399 2.01250 2.01956 2.02596 2.02921 2.03442 2.03586 2.04680 2.05939 2.06415 2.07214 2.07503 2.08245 2.08684 2.10701 2.11173 2.11445 2.12446 2.13054 2.13650 2.14694 2.15763 2.16326 2.16387 2.17085 2.18466 2.19333 2.20050 2.20420 2.20831 2.21940 2.22413 2.22824 2.23884 2.24227 2.25432 2.26769 2.27792 2.29163 2.30067 2.30121 2.31982 2.32786 2.33837 2.35653 2.36310 2.37737 2.38314 2.39063 2.39342 2.40017 2.40779 2.41849 2.42914 2.43696 2.44035 2.44367 2.45009 2.47369 2.47551 2.48905 2.50932 2.52454 2.53226 2.53618 2.54833 2.55450 2.57267 2.57826 2.60526 2.60890 2.61648 2.64708 2.65046 2.65564 2.66195 2.67998 2.69823 2.71203 2.72463 2.75025 2.76636 2.78462 2.79450 2.79817 2.81098 2.81466 2.81728 2.83060 2.84048 2.85167 2.85675 2.86662 2.87337 2.87576 2.88701 2.89149 2.89885 2.90520 2.90707 2.91459 2.92343 2.92886 2.93462 2.94035 2.94412 2.96239 2.96462 2.97357 2.98254 2.99102 2.99243 3.00440 3.00951 3.01412 3.02144 3.02686 3.03834 3.04422 3.04962 3.05694 3.06993 3.07564 3.08283 3.09479 3.09723 3.10740 3.12855 3.13521 3.14568 3.15411 3.15868 3.16551 3.17005 3.17520 3.18238 3.18412 3.18990 3.20337 3.21112 3.22251 3.22911 3.23161 3.24069 3.24589 3.25294 3.25847 3.26050 3.26861 3.27406 3.28045 3.28954 3.29766 3.30257 3.30913 3.31283 3.31959 3.32467 3.33667 3.34109 3.35204 3.35541 3.37283 3.38085 3.38381 3.39020 3.39538 3.39968 3.40728 3.41085 3.41968 3.42289 3.43447 3.43846 3.44701 3.46270 3.47301 3.47545 3.48651 3.49964 3.50740 3.51859 3.52694 3.53211 3.53489 3.55392 3.55615 3.56757 3.57554 3.57879 3.58899 3.59645 3.59971 3.60879 3.61316 3.62369 3.63665 3.64342 3.65907 3.66705 3.67626 3.68381 3.69181 3.70495 3.71249 3.72517 3.73156 3.74528 3.75766 3.77549 3.78888 3.79860 3.80574 3.80907 3.82478 3.83586 3.84762 3.85170 3.86133 3.87168 3.88509 3.89182 3.89480 3.91086 3.91633 3.92897 3.93861 3.95300 3.96005 3.97569 3.98151 3.99935 4.00546 4.01207 4.01551 4.01797 4.02690 4.03415 4.04080 4.05742 4.06878 4.07228 4.08867 4.09589 4.10915 4.12276 4.12939 4.13547 4.15095 4.17470 4.18451 4.19290 4.20080 4.20714 4.21514 4.22053 4.24170 4.24843 4.26606 4.27467 4.27646 4.28209 4.29370 4.29970 4.31636 4.32871 4.33542 4.34921 4.36470 4.37106 4.37864 4.38294 4.38559 4.39237 4.40314 4.41235 4.42215 4.42832 4.43747 4.44087 4.44877 4.45699 4.46679 4.47060 4.47946 4.49214 4.49630 4.50157 4.50748 4.52106 4.52579 4.53623 4.54565 4.54903 4.56340 4.56663 4.57672 4.58441 4.60090 4.60783 4.61377 4.62504 4.63165 4.63288 4.64633 4.66297 4.67086 4.68352 4.68752 4.70524 4.71904 4.73692 4.74296 4.75851 4.77690 4.78596 4.79476 4.79997 4.80898 4.81759 4.82879 4.84124 4.84345 4.84883 4.86141 4.88434 4.89486 4.90382 4.91716 4.92606 4.94074 4.96254 4.97932 4.98279 4.99493 5.01441 5.01537 5.05126 5.06266 5.09572 5.12960 5.14838 5.16284 5.17328 5.18898 5.19731 5.21943 5.23583 5.26098 5.26811 5.28235 5.36010 5.37719 5.38771 5.40070 5.43732 5.44537 5.45954 5.47878 5.51885 5.54086 5.56759 5.59006 5.61281 5.64752 5.68550 5.71703 5.72710 5.74501 5.78201 5.80463 5.82882 5.83953 5.84866 5.85211 5.85449 5.86521 5.88023 5.89179 5.91373 5.92755 5.95257 5.95566 5.96009 6.00019 6.02024 6.06916 6.12299 6.18212 6.18637 6.24267 6.42558 6.56952 6.58642 6.69028 7.09843 7.13852 7.15712 7.18202 7.19146 7.20289 7.21726 7.23415 7.25096 7.26100 7.26736 7.28199 7.30607 7.31041 7.31756 7.32869 7.33753 7.35778 7.36205 7.38405 7.39677 7.40569 7.40824 7.41126 7.42868 7.43610 7.44329 7.45580 7.48576 7.49022 7.51427 7.53124 7.56354 7.57058 7.59366 7.61208 7.63003 7.63699 7.65527 7.68553 7.71073 7.72919 7.73535 7.75121 7.78313 7.81523 7.84763 7.85688 7.86087 7.88085 7.88696 7.91433 7.92124 7.94458 7.95077 7.96108 7.97424 7.98816 8.00110 8.01813 8.02928 8.04218 8.08568 8.11098 8.13060 8.17555 8.22606 8.23979 8.26632 8.28353 8.30562 8.32643 8.36579 8.39937 8.43294 8.46053 8.48499 8.54035 8.65859 8.72540 8.77285 8.78731 8.82146 8.88789 9.27258 9.37055 10.04192 10.18701 10.44657 10.50820 10.54565 10.56860 10.57408 10.66664 10.70986 10.78337 10.91959 10.99972 11.09303 11.29630 11.48457 12.29694 14.57458 14.59669 14.62463 14.92568 15.15736 24.01733 24.30439 24.39612 24.43632 24.46496 24.47681 24.50495 24.53179 24.58478 24.63108 24.95386 24.96342 24.98567 25.14966 25.35751 25.40193 25.78015 26.06900 27.08003 28.13776 36.18518 36.22220 36.33172 50.39192 216.05400 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.378012 -0.753609 -0.160516 -0.620463 -0.897634 0.842050 -0.480428 -0.166640 -0.014589 -0.081446 -0.154145 -0.019161 -0.546866 -0.453025 0.511975 0.390399 -0.251418 -0.166305 -0.729825 -0.849123 0.451228 1.031298 0.103586 0.129154 0.147486 0.126311 0.149802 0.167368 0.303766 0.143741 0.133104 0.147477 0.153173 0.145998 0.151351 0.140015 0.157439 0.255102 0.200831 0.135465 0.129400 0.146220 0.146590 0.182873 -0.00000 1.5410 -2.5720 1.7319 3.4625 -152.9472 -148.5553 -133.6952 -3.1565 0.6613 -6.1948 -7.8813 -3.4894 11.3707 -3.1565 0.6613 -6.1948 56.0833 -47.3129 1.0752 -23.8759 -21.4532 0.4059 -6.1096 15.3051 -19.7036 -2.4215 -7039.9890 -3360.5180 -826.7648 -77.7285 -34.7648 -162.0624 -126.1809 -13.0580 -4.5574 -1732.8309 -1223.6681 -613.3402 -60.0122 -66.6937 22.3326 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-DEPAZ03 PAULAPLA 2021-07-26T00:00:00.000 0 Single Point metconazole_cis CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1162635 RMSD=3.921e-09 Dipole=-0.9588657,0.5396502,0.8031869 Quadrupole=-3.6423693,-5.8226766,9.4650459,-2.2807412,-2.9929842,0.8298733 PG=C01 [X(C17H22Cl1N3O1)] 0 5.193811611 0.8889068775 0.613497675 0 -1.3328237217 0.3371874782 -1.5056156774 0 -0.4703517053 -2.1528109426 -0.1500179228 0 -0.3095997153 -2.2961961831 -1.4913292143 0 -0.560995643 -4.3159499378 -0.5148196048 0 -1.5996974593 0.0872354638 -0.1246254401 0 -3.0759322554 -0.4347985906 0.055158904 0 -1.6016770752 1.4734932889 0.5991319792 0 -3.8647764014 0.8696789901 -0.1860995177 0 -3.0757156648 1.9702135333 0.5419325674 0 -0.5015480528 -0.8257616502 0.4606735253 0 -0.6217407091 2.5172143155 0.0225723666 0 -3.3304615911 -0.9481595078 1.4871959269 0 -3.497261815 -1.5188752639 -0.9454061671 0 0.8390526239 2.1558117794 0.1520648292 0 -0.6179612934 -3.3696994345 0.4091694535 0 1.575402039 1.7044084279 -0.9474629865 0 1.4813790288 2.2241625562 1.3933849 0 2.9080191208 1.3186834673 -0.8170448317 0 2.8116829152 1.8409524529 1.5458433681 0 -0.3752002744 -3.6093641608 -1.6585334815 0 3.5133536217 1.3854292918 0.4336113387 0 -1.3232353318 1.3013458085 1.643835527 0 -4.9012308905 0.7863732979 0.1521302875 0 -3.8803862246 1.072515128 -1.2596094209 0 -3.1498075761 2.9274936237 0.020912856 0 -3.4613677068 2.1313762375 1.552024971 0 -0.6467310363 -0.9701758781 1.5302812252 0 0.4715111482 -0.362552072 0.3063300698 0 -0.8041026606 3.4576156975 0.5543804541 0 -0.8721846831 2.6853794321 -1.0257238324 0 -4.3990091073 -1.1351526305 1.6246696845 0 -2.8138859591 -1.8927544366 1.6751192072 0 -3.0222620515 -0.234222982 2.2552386064 0 -3.0020207323 -2.4745872189 -0.7631596602 0 -4.5750301584 -1.6893099559 -0.8610518645 0 -3.2893291799 -1.2107672658 -1.9708328469 0 -1.0384312725 -0.4933014502 -1.9149675056 0 -0.757396337 -3.5153077542 1.4691737639 0 1.0878792564 1.6248154623 -1.9115135173 0 0.9342798168 2.5813257741 2.2604922986 0 3.4683137764 0.9635184748 -1.6725578852 0 3.3005001373 1.8970211776 2.5102335043 0 -0.2831082684 -4.0635532306 -2.6329785955