Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization oxpoconazole CONF142 octanol EM64L-G16RevC.01 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0067,1.5621,-2.055;2.8704,1.6339,-.2738;1.9121,-1.3003,2.4643;2.3674,-.4522,.4112;1.651,-2.6735,.6744;1.6454,-4.8582,.4127;2.591,.9341,.9132;2.7815,-.57,-1.0119;3.5453,.752,-1.1339;1.3469,1.5558,1.5436;3.7844,1.0116,1.8616;3.7204,-1.7324,-1.301;1.5995,-.5762,-1.9756;.0781,1.4629,.7095;1.9974,-1.4138,1.2597;-1.1117,2.1258,1.4063;-2.3609,2.0115,.5805;.4701,-2.9857,.0453;2.3048,-3.8443,.8933;-2.7097,3.0016,-.3339;-3.1693,.8801,.6629;.4927,-4.3377,-.1082;-3.8273,2.8744,-1.1457;-4.2904,.7329,-.1399;-4.6091,1.7354,-1.0421;4.5975,.6275,-.8451;3.5204,1.1525,-2.1478;1.586,2.6075,1.7305;1.1814,1.1096,2.5249;4.6839,.5768,1.4233;3.5912,.4999,2.8004;3.9934,2.0579,2.0883;4.4867,-1.8411,-.5325;4.2324,-1.5383,-2.2457;3.2019,-2.6818,-1.4189;.936,.2732,-1.8163;1.9712,-.5184,-3;1.013,-1.4895,-1.9039;.2287,1.9349,-.2643;-.1747,.4171,.5127;-.8854,3.1785,1.5953;-1.268,1.6588,2.3825;-.2759,-2.2473,-.1954;3.2633,-3.8792,1.3875;-2.1008,3.8938,-.4192;-2.9248,.0939,1.3676;-.262,-4.9601,-.5629;-4.0815,3.6567,-1.8483;-4.9058,-.1531,-.0585; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2932829/Gau-30834.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932829/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF142/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 oxpoconazole CONF142 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7348 1.4059 1.4046 1.213 1.4913 1.4868 1.3347 1.4316 1.374 1.3586 1.3015 1.3678 1.527 1.5263 1.5317 1.522 1.5251 1.0982 1.0904 1.5213 1.0946 1.0905 1.0909 1.0865 1.0909 1.0907 1.0919 1.0881 1.0894 1.0912 1.0877 1.5299 1.0926 1.0938 1.5018 1.0931 1.0934 1.3921 1.393 1.3609 1.0769 1.079 1.3872 1.0836 1.3868 1.0838 1.0787 1.3854 1.0818 1.3858 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4577 110.7359 119.8219 128.9492 126.5153 125.1666 106.9531 105.7331 102.023 107.9316 110.1176 113.2835 111.9357 111.0883 98.4392 114.4633 112.9097 109.6593 109.8562 110.7968 104.6845 111.747 109.1344 111.0388 112.3146 107.9426 115.3571 106.4758 109.1808 109.544 109.9907 105.8188 112.0111 111.9603 109.125 107.825 107.9254 107.8297 112.0668 108.5294 113.1392 107.3365 108.9169 106.5438 112.1112 109.2062 112.3054 107.6654 108.4573 106.8595 111.864 110.3242 110.474 109.0252 108.4527 106.5339 125.6926 118.1232 116.173 111.3102 109.5737 109.4339 109.9146 109.8445 106.6507 121.0252 120.8028 118.1021 105.2527 122.819 131.8733 111.5933 121.9515 126.4379 121.4049 119.7696 118.8255 121.413 119.7863 118.8006 110.43 122.0445 127.5251 119.0944 120.2104 120.6952 119.0762 120.2131 120.7106 119.5465 119.5446 120.9089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -33.2565 -152.8405 85.7412 43.2627 -77.0084 163.6862 11.0405 126.7841 -106.6619 -176.3103 -60.5667 65.9873 12.7447 128.9221 -103.0715 -159.0495 -42.872 85.1343 -5.8979 172.855 165.2515 -15.9956 100.9853 -77.8663 -63.9089 117.2395 -168.4815 9.1133 -1.3501 176.2447 169.3976 -12.0235 2.0456 -179.3755 -1.823 179.6758 0.9222 -178.8635 62.3765 -59.3733 -173.1929 -49.8089 -171.5587 74.6217 -176.8098 61.4405 -52.3791 -60.1241 178.61 59.3185 52.6233 -68.6426 172.0658 -179.6409 59.0932 -60.1983 -32.5156 88.2265 -150.7992 -152.3543 -31.6123 89.362 85.6484 -153.6096 -32.6353 -42.0431 -160.4016 81.5757 67.4533 -50.9053 -168.9279 -171.1133 70.5282 -47.4945 52.6356 171.8701 -69.779 -56.1494 63.0851 -178.564 -177.4669 -58.2324 60.1185 -179.2146 -57.6677 59.8634 -59.1307 62.4161 179.9473 56.7785 178.3253 -64.1435 -179.2662 58.9479 -57.6633 58.4413 -63.3445 -179.9557 -57.1787 -178.9645 64.4243 -91.1883 85.7141 30.3993 -152.6984 147.4481 -35.6496 176.9068 -3.1207 -0.077 179.8955 -176.8816 3.203 0.1092 -179.8062 0.2924 -179.9367 -176.9929 2.778 -0.0808 179.8805 179.9465 -0.0922 0.0171 -179.8804 179.9333 0.0359 -179.8176 0.2119 0.2214 -179.7491 179.8488 -0.1807 -0.2543 179.7163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2395.5607320694 49 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= 702 RedAO= T EigKep= 1.28D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.41D-07 NBFU= 701 Berny optimization. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00372 0.00407 0.00427 0.00467 0.00496 0.00513 0.00639 0.00835 0.00910 0.01415 0.01611 0.01949 0.02183 0.02221 0.02231 0.02250 0.02269 0.02270 0.02274 0.02278 0.02302 0.02467 0.02510 0.02534 0.03222 0.03555 0.03869 0.04241 0.04441 0.04495 0.04835 0.04866 0.04915 0.04999 0.05311 0.05413 0.05498 0.05510 0.05586 0.05744 0.05823 0.05855 0.05913 0.06418 0.07764 0.08240 0.08741 0.08820 0.09229 0.09255 0.10401 0.11157 0.12169 0.12544 0.12769 0.13593 0.14397 0.15086 0.15663 0.15983 0.15993 0.15996 0.16000 0.16000 0.16000 0.16004 0.16008 0.16015 0.16032 0.16106 0.16171 0.16206 0.16250 0.18416 0.19262 0.20584 0.21843 0.22005 0.22062 0.22551 0.23342 0.23650 0.24675 0.24960 0.24996 0.25197 0.25460 0.25836 0.26777 0.29110 0.29577 0.29917 0.30034 0.30244 0.30468 0.31119 0.31735 0.32198 0.33391 0.33939 0.34305 0.34428 0.34464 0.34486 0.34549 0.34622 0.34690 0.34723 0.34726 0.34767 0.34804 0.34865 0.35007 0.35131 0.35369 0.35519 0.35554 0.35775 0.35790 0.35822 0.36138 0.36380 0.36403 0.39756 0.40408 0.41815 0.43120 0.43258 0.45202 0.46871 0.47395 0.47856 0.47958 0.50618 0.51837 0.54597 0.55363 0.64329 0.72667 0.98371 -5.93447371e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34659 2.69575 2.69419 2.31573 2.85388 2.85082 2.53184 2.73634 2.61752 2.58733 2.48334 2.61246 2.89422 2.89163 2.90839 2.88926 2.89592 2.07060 2.05826 2.88572 2.06940 2.06162 2.06257 2.05858 2.06442 2.06363 2.06747 2.05923 2.06069 2.06651 2.05667 2.90810 2.06672 2.06783 2.85264 2.06878 2.06948 2.64384 2.64555 2.58457 2.03368 2.03880 2.63521 2.05093 2.63336 2.05105 2.03947 2.62729 2.04690 2.62832 2.04672 1.87582 1.92991 2.08217 2.26657 2.22690 2.17505 1.86869 1.84479 1.78086 1.88157 1.92348 1.98493 1.93643 1.94825 1.72188 1.99336 1.95283 1.92438 1.91370 1.94499 1.83007 1.93713 1.88963 1.93972 1.95956 1.90641 2.01220 1.84505 1.89285 1.92021 1.91891 1.86823 1.93857 1.93439 1.89497 1.89711 1.89767 1.90046 1.94301 1.88786 1.96003 1.88793 1.90646 1.87590 1.93956 1.89770 1.95115 1.89185 1.90231 1.87939 1.95561 1.92190 1.91822 1.90529 1.89536 1.86505 2.18785 2.06044 2.03488 1.94828 1.91002 1.90411 1.91808 1.91268 1.86891 2.11451 2.10441 2.06308 1.83902 2.13070 2.31277 1.94478 2.12568 2.21250 2.11845 2.08837 2.07637 2.11889 2.08724 2.07706 1.92699 2.12589 2.23027 2.07333 2.10627 2.10357 2.07311 2.10646 2.10362 2.08259 2.08107 2.11952 -0.56418 -2.65929 1.49367 0.74963 -1.34633 2.84463 0.17561 2.19672 -1.87296 -3.05834 -1.03722 1.17628 0.23699 2.27734 -1.77574 -2.79963 -0.75928 1.47083 -0.04230 3.10394 2.98656 -0.15037 1.78514 -1.36075 -1.16462 1.97267 -3.00017 0.10613 -0.02345 3.08285 3.01466 -0.14810 0.03176 -3.13099 -0.02588 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-0.00003 -0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00023 -0.00026 -0.00021 -0.00025 -0.00020 -0.00023 -0.00004 -0.00003 -0.00001 -0.00000 0.00003 0.00004 0.00001 0.00001 0.00006 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.34663 2.69577 2.69421 2.31574 2.85384 2.85085 2.53187 2.73632 2.61754 2.58735 2.48334 2.61247 2.89427 2.89162 2.90838 2.88925 2.89592 2.07060 2.05826 2.88571 2.06940 2.06162 2.06258 2.05859 2.06442 2.06363 2.06747 2.05923 2.06069 2.06652 2.05667 2.90811 2.06673 2.06782 2.85265 2.06878 2.06948 2.64383 2.64556 2.58457 2.03368 2.03880 2.63523 2.05093 2.63335 2.05105 2.03947 2.62728 2.04690 2.62833 2.04672 1.87582 1.92992 2.08222 2.26653 2.22691 2.17504 1.86869 1.84479 1.78086 1.88154 1.92345 1.98497 1.93643 1.94825 1.72186 1.99331 1.95288 1.92440 1.91368 1.94501 1.83006 1.93711 1.88964 1.93973 1.95958 1.90640 2.01222 1.84501 1.89285 1.92019 1.91894 1.86823 1.93855 1.93439 1.89500 1.89712 1.89766 1.90045 1.94300 1.88787 1.96003 1.88792 1.90646 1.87590 1.93957 1.89768 1.95118 1.89185 1.90231 1.87939 1.95564 1.92190 1.91824 1.90527 1.89534 1.86503 2.18785 2.06046 2.03487 1.94825 1.91004 1.90411 1.91809 1.91268 1.86892 2.11453 2.10439 2.06308 1.83902 2.13070 2.31278 1.94478 2.12568 2.21251 2.11844 2.08837 2.07636 2.11888 2.08723 2.07707 1.92698 2.12590 2.23027 2.07333 2.10627 2.10358 2.07310 2.10646 2.10362 2.08259 2.08107 2.11952 -0.56414 -2.65929 1.49371 0.74965 -1.34632 2.84466 0.17552 2.19663 -1.87301 -3.05820 -1.03709 1.17645 0.23708 2.27743 -1.77563 -2.79980 -0.75945 1.47068 -0.04244 3.10372 2.98671 -0.15032 1.78486 -1.36095 -1.16482 1.97255 -3.00019 0.10613 -0.02355 3.08278 3.01469 -0.14813 0.03187 -3.13096 -0.02594 3.13818 0.01033 -3.12264 1.16189 -0.96308 -2.96161 -0.79916 -2.92413 1.36053 -3.00651 1.15170 -0.84682 -0.99189 -3.10272 1.09383 0.96743 -1.14339 3.05315 -3.08214 1.09022 -0.99642 -0.57348 1.52073 -2.62127 -2.66594 -0.57172 1.56946 1.46946 -2.71951 -0.57833 -0.73767 -2.80961 1.40633 1.18200 -0.88995 -2.95719 -2.97182 1.23942 -0.82782 0.96072 3.04159 -1.16905 -0.93122 1.14965 -3.06099 -3.06678 -0.98591 1.08663 -3.14127 -1.01713 1.03292 -1.05733 1.06682 3.11687 0.99603 3.12017 -1.11297 -3.08775 1.06821 -0.97137 1.06178 -1.06544 -3.10502 -0.96556 -3.09279 1.15082 -1.59973 1.48856 0.52285 -2.67205 2.57206 -0.62284 3.09083 -0.05284 0.00131 3.14083 -3.09122 0.05272 -0.00139 -3.14064 0.00857 3.14089 -3.09248 0.03984 -0.00193 3.13759 -3.14145 -0.00193 0.00207 -3.13692 3.14133 0.00234 3.14123 0.00263 0.00170 -3.13689 -3.14130 -0.00270 -0.00230 3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001543 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.521255e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7709 1.4265 1.4257 1.2254 1.5102 1.5086 1.3398 1.448 1.3851 1.3692 1.3141 1.3825 1.5316 1.5302 1.5391 1.5289 1.5325 1.0957 1.0892 1.5271 1.0951 1.091 1.0915 1.0894 1.0924 1.092 1.0941 1.0897 1.0905 1.0936 1.0883 1.5389 1.0937 1.0942 1.5096 1.0948 1.0951 1.3991 1.4 1.3677 1.0762 1.0789 1.3945 1.0853 1.3935 1.0854 1.0792 1.3903 1.0832 1.3908 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4765 110.5755 119.2995 129.8648 127.592 124.6214 107.0683 105.6985 102.0357 107.8059 110.2071 113.7279 110.9491 111.6266 98.6564 114.2114 111.8891 110.2588 109.6468 111.4397 104.8553 110.9892 108.2681 111.1376 112.2746 109.2294 115.2904 105.7136 108.4525 110.0199 109.9455 107.0417 111.0718 110.8322 108.5741 108.6965 108.7283 108.8882 111.3263 108.1662 112.3017 108.1704 109.232 107.4811 111.1288 108.7301 111.7928 108.3951 108.9941 107.6814 112.0481 110.1165 109.9057 109.1648 108.5964 106.8593 125.3548 118.0547 116.5899 111.628 109.4363 109.0976 109.8977 109.5884 107.0808 121.1525 120.5739 118.2056 105.3681 122.0803 132.5121 111.4279 121.7923 126.7672 121.3781 119.6545 118.9673 121.4032 119.5898 119.0069 110.4082 121.8044 127.7853 118.7933 120.6807 120.5259 118.7802 120.6912 120.5284 119.3238 119.2366 121.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -32.3252 -152.3659 85.5812 42.9504 -77.1391 162.9851 10.0615 125.8629 -107.3128 -175.23 -59.4286 67.3957 13.5785 130.4819 -101.7423 -160.407 -43.5036 84.2722 -2.4238 177.8428 171.1175 -8.6158 102.2812 -77.9652 -66.7276 113.0259 -171.897 6.0807 -1.3434 176.6343 172.7272 -8.4854 1.8199 -179.3927 -1.4829 179.8037 0.5923 -178.9151 66.5745 -55.1793 -169.6876 -45.7846 -167.5383 77.9534 -172.254 65.9922 -48.516 -56.8419 -177.7836 62.6612 55.4198 -65.5219 174.9229 -176.6074 62.4509 -57.1043 -32.8545 87.1362 -150.1837 -152.7471 -32.7564 89.9237 84.1957 -155.8136 -33.1335 -42.2659 -160.9797 80.5765 67.7251 -50.9887 -169.4325 -170.2711 71.0151 -47.4288 55.0383 174.2647 -66.9872 -53.3627 65.8637 -175.3882 -175.7196 -56.4932 62.2549 -179.9684 -58.2636 59.1959 -60.5645 61.1402 178.5998 57.0839 178.7887 -63.7518 -176.9138 61.2055 -55.6528 60.8375 -61.0433 -177.9016 -55.3234 -177.2041 65.9376 -91.6449 85.3028 29.9693 -153.0829 147.3795 -35.6727 177.094 -3.0258 0.0759 179.9562 -177.1158 3.018 -0.0798 -179.9459 0.4874 179.9577 -177.1879 2.2824 -0.1106 179.7702 -179.9917 -0.1109 0.1182 -179.7329 179.9851 0.134 179.9783 0.1503 0.0974 -179.7307 -179.9822 -0.154 -0.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0617117748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0067,1.5621,-2.055;2.8704,1.6339,-.2738;1.9121,-1.3003,2.4643;2.3674,-.4522,.4112;1.651,-2.6735,.6744;1.6454,-4.8582,.4127;2.591,.9341,.9132;2.7815,-.57,-1.0119;3.5453,.752,-1.1339;1.3469,1.5558,1.5436;3.7844,1.0116,1.8616;3.7204,-1.7324,-1.301;1.5995,-.5762,-1.9756;.0781,1.4629,.7095;1.9974,-1.4138,1.2597;-1.1117,2.1259,1.4063;-2.3609,2.0115,.5805;.4701,-2.9857,.0453;2.3048,-3.8443,.8933;-2.7097,3.0016,-.3339;-3.1693,.8801,.6628;.4927,-4.3377,-.1082;-3.8273,2.8744,-1.1457;-4.2904,.7329,-.1399;-4.6091,1.7354,-1.0421;4.5975,.6275,-.8451;3.5204,1.1525,-2.1478;1.586,2.6075,1.7305;1.1814,1.1096,2.5249;4.6839,.5768,1.4233;3.5912,.4999,2.8004;3.9934,2.0579,2.0883;4.4867,-1.8411,-.5325;4.2323,-1.5383,-2.2457;3.2019,-2.6817,-1.4189;.936,.2731,-1.8163;1.9712,-.5184,-3;1.013,-1.4895,-1.9039;.2287,1.9349,-.2643;-.1747,.4171,.5127;-.8854,3.1785,1.5953;-1.268,1.6588,2.3825;-.2759,-2.2473,-.1954;3.2633,-3.8793,1.3875;-2.1008,3.8938,-.4192;-2.9248,.0939,1.3676;-.262,-4.9601,-.5629;-4.0815,3.6567,-1.8483;-4.9058,-.1531,-.0585; 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8.296724 7.208409 7.655266 7.443730 8.658827 5.467176 5.701544 4.006126 5.711630 5.529297 4.032569 7.034439 5.683269 8.686949 7.654659 2.757012 4.193412 9.168100 6.361583 0.000000 2.873491 7.560573 8.713294 7.969174 8.852454 10.517881 7.794041 8.109587 8.312565 6.803421 9.200274 9.470715 7.016986 5.397006 8.404649 4.691164 3.417449 8.260030 10.193729 2.158546 3.870320 9.395764 1.083173 3.405927 2.153143 9.374453 8.148763 6.887940 7.350306 9.936934 9.577599 9.284626 10.249452 9.810478 9.547853 6.038972 7.411667 7.045650 4.977380 5.616498 4.750048 5.481716 7.207277 10.951612 2.472873 4.955650 9.574920 0.000000 2.872020 8.098786 7.070506 7.265937 6.995538 8.137715 7.650224 7.796538 8.675433 6.692349 8.948961 8.842974 6.865027 5.325128 6.988333 4.684126 3.417726 6.124692 8.116491 3.870720 2.157695 6.952626 3.405770 1.083079 2.153579 9.641246 8.934549 7.321514 6.718152 9.705253 8.882259 9.402666 9.499538 9.525772 8.520346 6.289743 7.597584 6.309530 5.613824 4.818241 5.500968 4.756695 5.164276 8.996791 4.955973 2.472707 6.930585 4.298189 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4321,1.4342,.797;1.8795,-2.5715,1.0295;2.306,.0677,-2.145;2.2723,-.5465,.0501;2.5545,1.7243,-.5762;3.528,3.7155,-.5136;2.0246,-2.0014,-.2701;2.5061,-.3614,1.5289;2.7193,-1.8356,1.916;.7235,-2.2505,-1.0387;3.229,-2.6169,-.9857;3.7496,.4605,1.8691;1.2627,.1834,2.24;-.5031,-1.5178,-.4996;2.3646,.3387,-.9514;-1.7661,-1.8212,-1.3248;-2.956,-1.0349,-.8302;1.5987,2.6125,-.1114;3.6895,2.4489,-.8242;-3.8226,-1.5628,.1331;-3.1836,.271,-1.2803;2.222,3.8294,-.0748;-4.8883,-.8179,.6371;-4.2422,1.0336,-.7908;-5.0826,.4759,.1669;3.7685,-2.1279,1.7959;2.4035,-2.0441,2.9373;.5599,-3.3326,-1.0021;.8846,-1.9867,-2.085;4.1416,-2.4861,-.4014;3.3727,-2.1608,-1.9645;3.0468,-3.686,-1.1171;4.5949,.1825,1.236;4.0202,.2552,2.9091;3.5734,1.5324,1.7822;.3946,-.4497,2.0543;1.4533,.2006,3.3167;1.0324,1.2006,1.9288;-.6798,-1.7968,.543;-.328,-.4378,-.5138;-1.9827,-2.8933,-1.2787;-1.5753,-1.5765,-2.3751;.5913,2.3045,.1088;4.5863,1.9871,-1.2071;-3.6683,-2.5731,.4981;-2.5256,.7026,-2.0279;1.8059,4.7765,.2329;-5.5545,-1.2392,1.3801;-4.4102,2.0414,-1.1503; 0.2961454 0.1069603 0.0922489 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= 716 716 716 716 716 MxSgAt= 49 MxSgA2= 49. 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 5.08240648e-01 -2.11028159e+00 1.53108233e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012475657 -0.001526277 -0.008906631 -0.001657659 0.014682189 -0.003827392 -0.001433836 0.003065747 0.019310946 -0.001747857 -0.002882259 0.001775574 0.000613947 0.002070918 -0.000932061 0.002151817 -0.015327878 -0.000853915 -0.001105715 0.002337734 0.012095667 0.002285752 -0.002130396 -0.006858399 0.009496798 -0.002451386 -0.010601027 -0.001462277 0.002236376 0.003256996 0.005621908 0.000024432 0.003557811 0.003796666 -0.004699124 -0.001732025 -0.005346030 0.000147294 -0.003764432 0.000334674 -0.001865480 -0.002184991 0.001000110 0.001036590 -0.008896314 -0.000427248 0.001684757 0.002796609 0.001235680 0.000714655 0.002257904 -0.010209940 0.004176765 -0.004074431 0.014656054 0.001162645 0.008056145 0.002454337 0.004074188 -0.000731516 0.000889506 -0.003683462 0.002975230 -0.010814295 -0.003987255 -0.006736140 -0.000427720 0.004152468 -0.003031023 -0.002240733 -0.004485437 0.001112697 0.006226292 0.000703235 0.004364741 -0.001021551 0.000263529 0.001275986 -0.001244103 0.000443486 0.000571326 0.001237483 0.000476479 -0.001157744 0.000509485 -0.001975552 0.000087983 -0.000323838 -0.000618853 -0.001744505 -0.001935091 -0.001781363 0.000789984 -0.000948139 0.001779958 -0.001025028 0.000028406 0.000436112 0.001826124 0.000378282 0.001269809 -0.001607501 -0.001729411 -0.000621200 0.000860098 0.000127012 0.001402770 0.001494264 0.001629470 0.000092675 -0.001180352 -0.000002088 -0.001066344 0.001290749 0.000729370 0.000366063 -0.000732326 0.000592888 -0.000948545 0.000155098 0.000385309 0.001314461 -0.000221859 -0.000106742 -0.001021767 0.001005975 0.001041912 0.000706856 0.000285178 0.000058126 0.000596578 0.000226709 0.000941435 0.000948813 0.000147749 0.000614989 -0.000683126 0.000917202 -0.000387330 -0.000419063 -0.000288875 -0.000874376 0.000473711 -0.000979792 -0.001116070 -0.000666525 -0.000426469 0.019310946 0.004212099 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.78218553267 -1513.78219040137 -0.000004868699 -1513.78219043933 -0.000000037957 -1513.78219045195 -0.000000012618 -1513.78219045294 -0.000000000992 -1513.78219045321 -0.000000000276 -1513.78219045328 -0.000000000062 -1513.78219045322 0.000000000061 -1513.78219045333 -0.000000000116 -1513.78219045 9 1.508077792390e+03 -8.309889519269e+03 2.905100965660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT231960.600S Sun Dec 5 05:15:23 2021 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 45 46 47 48 49 Cl O O N N N C C 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 H H 0.306692 0.011498 -0.321736 0.375066 0.036632 -0.213750 -0.582219 0.310429 -0.110509 -0.856186 -0.398536 -0.632016 -0.548198 0.638867 -0.121456 -1.342624 1.007585 0.277254 -0.027667 -0.558339 -0.457657 -0.605043 -0.641622 -0.671602 0.892131 0.189102 0.192290 0.186412 0.197515 0.178308 0.186867 0.178978 0.180510 0.176560 0.181700 0.182006 0.171467 0.172709 0.172350 0.151317 0.165025 0.168243 0.206332 0.180400 0.149383 0.154300 0.160751 0.175148 0.175336 -0.00000 -101.55585 -19.14243 -19.11551 -14.38201 -14.36439 -14.30823 -10.32882 -10.27613 -10.23733 -10.23596 -10.23312 -10.22205 -10.20724 -10.19131 -10.18660 -10.18592 -10.18587 -10.18036 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2.27352 2.28386 2.28821 2.29464 2.30976 2.32653 2.33320 2.34670 2.35074 2.36995 2.39373 2.39595 2.40367 2.40703 2.42445 2.42925 2.44041 2.44605 2.45669 2.46361 2.48027 2.49027 2.51036 2.52953 2.53181 2.53890 2.54167 2.54586 2.54866 2.56166 2.56457 2.57009 2.57809 2.58285 2.58767 2.59652 2.60007 2.61403 2.63087 2.63316 2.63832 2.63936 2.64904 2.65714 2.66937 2.67400 2.68348 2.68622 2.69708 2.70237 2.70552 2.72014 2.73078 2.73279 2.74820 2.75268 2.75999 2.76479 2.77307 2.77996 2.78764 2.79732 2.80518 2.81087 2.82258 2.82560 2.83569 2.84126 2.85567 2.86625 2.88146 2.88763 2.89494 2.90158 2.91294 2.91857 2.92244 2.93414 2.93903 2.94515 2.95173 2.95954 2.96496 2.98088 2.99195 2.99827 3.00067 3.03053 3.04038 3.06385 3.07292 3.08286 3.09078 3.11332 3.11999 3.13008 3.14246 3.17092 3.18238 3.19069 3.19479 3.21372 3.24587 3.25246 3.26714 3.28464 3.32071 3.34966 3.35811 3.40987 3.43646 3.45951 3.47020 3.48971 3.50284 3.54790 3.56233 3.59541 3.60848 3.63071 3.66706 3.68255 3.72490 3.76185 3.78781 3.79837 3.80349 3.81247 3.81806 3.83174 3.84368 3.84875 3.86181 3.87834 3.88577 3.89432 3.91184 3.95068 3.99039 4.00552 4.07385 4.08671 4.11794 4.12888 4.14019 4.15116 4.15421 4.20565 4.25018 4.31601 4.34271 4.34915 4.37851 4.50051 4.75061 4.77860 4.83742 4.84045 5.13570 5.15402 5.21403 5.26230 5.31909 5.49638 5.68390 5.81523 9.77668 23.56372 23.73260 23.79632 23.82399 23.90035 23.90449 23.91327 23.92771 23.94630 23.95240 23.96103 23.98043 23.99461 24.00853 24.02972 24.06884 24.09425 24.17300 24.17647 25.83123 26.12206 26.59044 35.51732 35.61109 35.67099 49.98680 50.04279 215.76842 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 45 46 47 48 49 Cl O O N N N C C 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 H H 0.335247 -0.021526 -0.325004 0.353179 0.056945 -0.225338 -0.321764 0.342396 -0.136596 -1.099619 -0.313743 -0.624569 -0.559630 0.647405 -0.168974 -1.697208 1.324498 0.239859 -0.030635 -0.564499 -0.460550 -0.575423 -0.648744 -0.665699 0.880991 0.192288 0.194770 0.188837 0.198634 0.177349 0.187765 0.174390 0.179540 0.176989 0.178630 0.180116 0.173605 0.163990 0.171157 0.162313 0.169916 0.172250 0.203405 0.184043 0.152398 0.157281 0.164665 0.177188 0.177485 -0.00000 6.73835208e-01 -2.13957911e+00 1.61162724e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7127 -5.4383 4.0963 7.0206 -178.3713 -171.5605 -159.3608 -14.5393 14.8468 2.8210 -8.6071 -1.7963 10.4034 -14.5393 14.8468 2.8210 175.3232 -81.6469 46.9387 -94.2474 -136.1120 34.6205 2.3654 -17.4343 7.6031 27.6218 -11896.7499 -3733.6787 -1474.4800 -200.1907 20.8860 -428.2697 117.9941 92.9776 -26.4850 -2748.7171 -2077.9661 -840.8384 -77.7162 37.6099 -58.0686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1513.7821905 3.592E-9 4.751E-6 6.1919346,-11.4234524,5.2315177,8.7669906,-8.7990126,6.479384 C01 [X(C19H24Cl1N3O2)] 1.7608365 1.8258215 -1.0931723 -0.000003426 -0.000003405 -0.000004838 0.000000670 0.000004316 -0.000000989 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0967,1.4023,-1.9555;2.9694,1.6499,-.2448;1.6842,-1.2373,2.4453;2.3431,-.4455,.4117;1.5958,-2.6829,.6648;1.7202,-4.8807,.3993;2.6127,.9427,.9416;2.7878,-.5601,-1.0253;3.6257,.728,-1.1119;1.3786,1.6244,1.5401;3.7851,.9348,1.9249;3.6616,-1.7806,-1.3158;1.6066,-.4726,-1.9977;.1048,1.5173,.7047;1.8794,-1.3868,1.2448;-1.0858,2.2269,1.3734;-2.3564,2.0518,.5774;.4905,-3.0494,-.0852;2.2877,-3.83,.9477;-2.7346,2.9826,-.3962;-3.1556,.9158,.7526;.5917,-4.4044,-.2417;-3.8756,2.795,-1.1757;-4.3001,.7077,-.0148;-4.6444,1.6544,-.9738;4.6573,.5508,-.7879;3.6325,1.1494,-2.1162;1.6545,2.6761,1.6699;1.2062,1.2137,2.536;4.6768,.5011,1.4689;3.5371,.3638,2.8189;4.0045,1.9654,2.2132;4.3983,-1.9388,-.5254;4.1988,-1.6006,-2.2518;3.0735,-2.6888,-1.4454;1.03,.4385,-1.8348;1.9938,-.4578,-3.0202;.9445,-1.3317,-1.9074;.2682,1.9478,-.2873;-.1553,.465,.5551;-.8595,3.2922,1.4844;-1.2249,1.821,2.381;-.2523,-2.335,-.3952;3.193,-3.8176,1.5346;-2.1324,3.8721,-.5513;-2.8836,.1795,1.5023;-.0829,-5.0613,-.769;-4.16,3.5249,-1.9238;-4.9124,-.1732,.1334; Gaussian 16 GINC-DEPAZ17 PAULAPLA Optimization oxpoconazole CONF142 octanol EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0967,1.4023,-1.9555;2.9694,1.6499,-.2448;1.6842,-1.2373,2.4453;2.3431,-.4455,.4117;1.5958,-2.6829,.6648;1.7202,-4.8807,.3993;2.6127,.9427,.9416;2.7878,-.5601,-1.0253;3.6257,.728,-1.1119;1.3786,1.6244,1.5401;3.7851,.9348,1.9249;3.6616,-1.7806,-1.3158;1.6066,-.4726,-1.9977;.1048,1.5173,.7047;1.8794,-1.3868,1.2448;-1.0858,2.2269,1.3734;-2.3564,2.0518,.5774;.4905,-3.0494,-.0852;2.2877,-3.83,.9477;-2.7346,2.9826,-.3962;-3.1556,.9158,.7526;.5917,-4.4044,-.2417;-3.8756,2.795,-1.1757;-4.3001,.7077,-.0148;-4.6444,1.6544,-.9738;4.6573,.5508,-.7879;3.6325,1.1494,-2.1162;1.6545,2.6761,1.6699;1.2062,1.2137,2.536;4.6768,.5011,1.4689;3.5371,.3638,2.8189;4.0045,1.9654,2.2132;4.3983,-1.9388,-.5254;4.1988,-1.6006,-2.2518;3.0735,-2.6888,-1.4454;1.03,.4385,-1.8348;1.9938,-.4578,-3.0202;.9445,-1.3317,-1.9074;.2682,1.9478,-.2873;-.1553,.465,.5551;-.8595,3.2922,1.4844;-1.2249,1.821,2.381;-.2523,-2.335,-.3952;3.193,-3.8176,1.5346;-2.1324,3.8721,-.5513;-2.8836,.1795,1.5023;-.0828,-5.0613,-.769;-4.16,3.5249,-1.9238;-4.9124,-.1732,.1334; Optimization oxpoconazole CONF142 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF142/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7709 1.4265 1.4257 1.2254 1.5102 1.5086 1.3398 1.448 1.3851 1.3692 1.3141 1.3825 1.5316 1.5302 1.5391 1.5289 1.5325 1.0957 1.0892 1.5271 1.0951 1.091 1.0915 1.0894 1.0924 1.092 1.0941 1.0897 1.0905 1.0936 1.0883 1.5389 1.0937 1.0942 1.5096 1.0948 1.0951 1.3991 1.4 1.3677 1.0762 1.0789 1.3945 1.0853 1.3935 1.0854 1.0792 1.3903 1.0832 1.3908 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.4765 110.5755 119.2995 129.8648 127.592 124.6214 107.0683 105.6985 102.0357 107.8059 110.2071 113.7279 110.9491 111.6266 98.6564 114.2114 111.8891 110.2588 109.6468 111.4397 104.8553 110.9892 108.2681 111.1376 112.2746 109.2294 115.2904 105.7136 108.4525 110.0199 109.9455 107.0417 111.0718 110.8322 108.5741 108.6965 108.7283 108.8882 111.3263 108.1662 112.3017 108.1704 109.232 107.4811 111.1288 108.7301 111.7928 108.3951 108.9941 107.6814 112.0481 110.1165 109.9057 109.1648 108.5964 106.8593 125.3548 118.0547 116.5899 111.628 109.4363 109.0976 109.8977 109.5884 107.0808 121.1525 120.5739 118.2056 105.3681 122.0803 132.5121 111.4279 121.7923 126.7672 121.3781 119.6545 118.9673 121.4032 119.5898 119.0069 110.4082 121.8044 127.7853 118.7933 120.6807 120.5259 118.7802 120.6912 120.5284 119.3238 119.2366 121.4394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -32.3252 -152.3659 85.5812 42.9504 -77.1391 162.9851 10.0615 125.8629 -107.3128 -175.23 -59.4286 67.3957 13.5785 130.4819 -101.7423 -160.407 -43.5036 84.2722 -2.4238 177.8428 171.1175 -8.6158 102.2812 -77.9652 -66.7276 113.0259 -171.897 6.0807 -1.3434 176.6343 172.7272 -8.4854 1.8199 -179.3927 -1.4829 179.8037 0.5923 -178.9151 66.5745 -55.1793 -169.6876 -45.7846 -167.5383 77.9534 -172.254 65.9922 -48.516 -56.8419 -177.7836 62.6612 55.4198 -65.5219 174.9229 -176.6074 62.4509 -57.1043 -32.8545 87.1362 -150.1837 -152.7471 -32.7564 89.9237 84.1957 -155.8136 -33.1335 -42.2659 -160.9797 80.5765 67.7251 -50.9887 -169.4325 -170.2711 71.0151 -47.4288 55.0383 174.2647 -66.9872 -53.3627 65.8637 -175.3882 -175.7196 -56.4932 62.2549 -179.9684 -58.2636 59.1959 -60.5645 61.1402 178.5998 57.0839 178.7887 -63.7518 -176.9138 61.2055 -55.6528 60.8375 -61.0433 -177.9016 -55.3234 -177.2041 65.9376 -91.6449 85.3028 29.9693 -153.0829 147.3795 -35.6727 177.094 -3.0258 0.0759 179.9562 -177.1158 3.018 -0.0798 -179.9459 0.4874 179.9577 -177.1879 2.2824 -0.1106 179.7702 -179.9917 -0.1109 0.1182 -179.7329 179.9851 0.134 179.9783 0.1503 0.0974 -179.7307 -179.9822 -0.154 -0.1308 179.6973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00156 0.00232 0.00288 0.00340 0.00364 0.00388 0.00508 0.00637 0.00870 0.01171 0.01392 0.01599 0.01729 0.01745 0.01867 0.01956 0.02012 0.02089 0.02243 0.02568 0.02601 0.02646 0.02871 0.02903 0.03575 0.03733 0.03827 0.03901 0.04039 0.04279 0.04347 0.04412 0.04464 0.04488 0.04496 0.04606 0.04631 0.04698 0.04771 0.05044 0.05331 0.05467 0.06113 0.06516 0.06878 0.07046 0.07573 0.07783 0.08425 0.09176 0.09428 0.09859 0.10082 0.10195 0.10591 0.11226 0.11520 0.11641 0.11827 0.11849 0.12088 0.12154 0.12415 0.12465 0.12562 0.13553 0.14100 0.14199 0.14694 0.14939 0.15053 0.15241 0.15344 0.15665 0.16858 0.16992 0.17930 0.18091 0.18829 0.19300 0.19843 0.20185 0.20227 0.20942 0.22436 0.23280 0.23545 0.23853 0.24018 0.24821 0.24915 0.26527 0.27144 0.27344 0.28070 0.28667 0.29260 0.29974 0.30636 0.31165 0.32364 0.32599 0.32702 0.32837 0.33009 0.33151 0.33311 0.33463 0.33515 0.33745 0.33781 0.33842 0.34145 0.34229 0.34322 0.34463 0.34759 0.34859 0.35007 0.35290 0.35338 0.35540 0.35939 0.36103 0.36916 0.37104 0.37407 0.37761 0.40021 0.41006 0.41706 0.43202 0.45989 0.46126 0.46202 0.50165 0.51200 0.57008 0.74780 0.77343 Angle between quadratic step and forces= 78.80 degrees. 1 2 0.00075776 0.00000044 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34659 2.69575 2.69419 2.31573 2.85388 2.85082 2.53184 2.73634 2.61752 2.58733 2.48334 2.61246 2.89422 2.89163 2.90839 2.88926 2.89592 2.07060 2.05826 2.88572 2.06940 2.06162 2.06257 2.05858 2.06442 2.06363 2.06747 2.05923 2.06069 2.06651 2.05667 2.90810 2.06672 2.06783 2.85264 2.06878 2.06948 2.64384 2.64555 2.58457 2.03368 2.03880 2.63521 2.05093 2.63336 2.05105 2.03947 2.62729 2.04690 2.62832 2.04672 1.87582 1.92991 2.08217 2.26657 2.22690 2.17505 1.86869 1.84479 1.78086 1.88157 1.92348 1.98493 1.93643 1.94825 1.72188 1.99336 1.95283 1.92438 1.91370 1.94499 1.83007 1.93713 1.88963 1.93972 1.95956 1.90641 2.01220 1.84505 1.89285 1.92021 1.91891 1.86823 1.93857 1.93439 1.89497 1.89711 1.89767 1.90046 1.94301 1.88786 1.96003 1.88793 1.90646 1.87590 1.93956 1.89770 1.95115 1.89185 1.90231 1.87939 1.95561 1.92190 1.91822 1.90529 1.89536 1.86505 2.18785 2.06044 2.03488 1.94828 1.91002 1.90411 1.91808 1.91268 1.86891 2.11451 2.10441 2.06308 1.83902 2.13070 2.31277 1.94478 2.12568 2.21250 2.11845 2.08837 2.07637 2.11889 2.08724 2.07706 1.92699 2.12589 2.23027 2.07333 2.10627 2.10357 2.07311 2.10646 2.10362 2.08259 2.08107 2.11952 -0.56418 -2.65929 1.49367 0.74963 -1.34633 2.84463 0.17561 2.19672 -1.87296 -3.05834 -1.03722 1.17628 0.23699 2.27734 -1.77574 -2.79963 -0.75928 1.47083 -0.04230 3.10394 2.98656 -0.15037 1.78514 -1.36075 -1.16462 1.97267 -3.00017 0.10613 -0.02345 3.08285 3.01466 -0.14810 0.03176 -3.13099 -0.02588 3.13817 0.01034 -3.12266 1.16194 -0.96306 -2.96161 -0.79909 -2.92410 1.36054 -3.00640 1.15178 -0.84676 -0.99208 -3.10291 1.09364 0.96726 -1.14357 3.05298 -3.08238 1.08997 -0.99666 -0.57342 1.52081 -2.62120 -2.66594 -0.57171 1.56946 1.46949 -2.71946 -0.57829 -0.73768 -2.80963 1.40632 1.18203 -0.88992 -2.95716 -2.97179 1.23945 -0.82779 0.96060 3.04149 -1.16915 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4321,1.4342,.797;1.8795,-2.5715,1.0295;2.306,.0677,-2.145;2.2723,-.5465,.0501;2.5545,1.7243,-.5762;3.528,3.7155,-.5136;2.0246,-2.0014,-.2701;2.5061,-.3614,1.5289;2.7193,-1.8356,1.916;.7235,-2.2505,-1.0387;3.229,-2.6169,-.9857;3.7496,.4605,1.8691;1.2627,.1834,2.24;-.5031,-1.5178,-.4996;2.3646,.3387,-.9514;-1.7661,-1.8212,-1.3248;-2.956,-1.0349,-.8302;1.5987,2.6125,-.1114;3.6895,2.4489,-.8242;-3.8226,-1.5628,.1331;-3.1836,.271,-1.2803;2.222,3.8294,-.0748;-4.8883,-.8179,.6371;-4.2422,1.0336,-.7908;-5.0826,.4759,.1669;3.7685,-2.1279,1.7959;2.4035,-2.0441,2.9373;.5599,-3.3326,-1.0021;.8846,-1.9867,-2.085;4.1416,-2.4861,-.4014;3.3727,-2.1608,-1.9645;3.0468,-3.686,-1.1171;4.5949,.1825,1.236;4.0202,.2552,2.9091;3.5734,1.5324,1.7822;.3946,-.4497,2.0543;1.4533,.2006,3.3167;1.0324,1.2006,1.9288;-.6798,-1.7968,.543;-.328,-.4378,-.5138;-1.9827,-2.8933,-1.2787;-1.5753,-1.5765,-2.3751;.5913,2.3045,.1088;4.5863,1.9871,-1.2071;-3.6683,-2.5731,.4981;-2.5256,.7026,-2.0279;1.8059,4.7765,.2329;-5.5545,-1.2392,1.3801;-4.4102,2.0414,-1.1503; 0.2961454 0.1069603 0.0922489 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78219045308 -1513.78219045 1 1.508077792633e+03 -8.309889520716e+03 2.905100966865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 15170 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 2.43D+02 6.14D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 4.14D+01 1.35D+00. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 2.98D-01 5.59D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.48D-03 4.01D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.65D-06 1.70D-04. 131 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 7.12D-09 8.73D-06. 45 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 1.00D-11 3.41D-07. 4 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.35D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 915 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.747 -22.142 368.956 -37.573 -3.425 312.382 376.541 -20.611 402.975 -46.927 -8.622 353.134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT185033.400S Sun Dec 5 07:33:16 2021 -101.55585 -19.14243 -19.11551 -14.38201 -14.36439 -14.30823 -10.32882 -10.27613 -10.23733 -10.23596 -10.23312 -10.22205 -10.20724 -10.19131 -10.18660 -10.18592 -10.18587 -10.18036 -10.18014 -10.16804 -10.16578 -10.16404 -10.16387 -10.15902 -10.15845 -9.47041 -7.23480 -7.22535 -7.22505 -1.08867 -1.06872 -1.02177 -0.94498 -0.89378 -0.88733 -0.84585 -0.82860 -0.79486 -0.76773 -0.75927 -0.75717 -0.73344 -0.69825 -0.69372 -0.68270 -0.67015 -0.62922 -0.62245 -0.61069 -0.60761 -0.58309 -0.58035 -0.57113 -0.53003 -0.51258 -0.50401 -0.48933 -0.48738 -0.47118 -0.46682 -0.46221 -0.45924 -0.45249 -0.44795 -0.44711 -0.44267 -0.43229 -0.43035 -0.42479 -0.41957 -0.41566 -0.40707 -0.40062 -0.39906 -0.39345 -0.38850 -0.38083 -0.37799 -0.37344 -0.36585 -0.36112 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1.79192 1.79376 1.80061 1.80895 1.81906 1.82087 1.84048 1.84404 1.85044 1.85708 1.86829 1.87641 1.88654 1.89430 1.90130 1.90363 1.91020 1.91768 1.92691 1.93049 1.93208 1.95377 1.95889 1.96314 1.97287 1.97660 1.97792 1.98405 1.98889 2.00398 2.02153 2.04738 2.05055 2.06485 2.07665 2.08173 2.09105 2.09907 2.10233 2.12321 2.13442 2.13993 2.14755 2.17476 2.17906 2.18674 2.19158 2.20576 2.21229 2.22904 2.24389 2.24731 2.25677 2.27016 2.27352 2.28386 2.28821 2.29464 2.30976 2.32653 2.33320 2.34670 2.35074 2.36995 2.39373 2.39595 2.40367 2.40703 2.42445 2.42925 2.44041 2.44605 2.45669 2.46361 2.48027 2.49027 2.51036 2.52953 2.53181 2.53890 2.54167 2.54586 2.54866 2.56166 2.56457 2.57009 2.57809 2.58285 2.58767 2.59652 2.60007 2.61403 2.63087 2.63316 2.63832 2.63936 2.64904 2.65714 2.66937 2.67400 2.68348 2.68622 2.69708 2.70237 2.70552 2.72014 2.73078 2.73279 2.74820 2.75268 2.75999 2.76479 2.77307 2.77996 2.78764 2.79732 2.80518 2.81087 2.82258 2.82560 2.83569 2.84126 2.85567 2.86625 2.88146 2.88763 2.89494 2.90158 2.91294 2.91857 2.92244 2.93414 2.93903 2.94515 2.95173 2.95954 2.96496 2.98088 2.99195 2.99827 3.00067 3.03053 3.04038 3.06385 3.07292 3.08286 3.09078 3.11332 3.11999 3.13008 3.14246 3.17092 3.18238 3.19069 3.19479 3.21372 3.24587 3.25246 3.26714 3.28464 3.32071 3.34966 3.35811 3.40987 3.43646 3.45951 3.47020 3.48971 3.50284 3.54790 3.56233 3.59541 3.60848 3.63071 3.66706 3.68255 3.72490 3.76185 3.78781 3.79837 3.80349 3.81247 3.81806 3.83174 3.84368 3.84875 3.86181 3.87834 3.88577 3.89432 3.91184 3.95068 3.99039 4.00552 4.07385 4.08671 4.11794 4.12888 4.14019 4.15116 4.15421 4.20565 4.25018 4.31601 4.34271 4.34915 4.37851 4.50051 4.75061 4.77860 4.83742 4.84045 5.13570 5.15402 5.21403 5.26230 5.31909 5.49638 5.68390 5.81523 9.77668 23.56372 23.73260 23.79632 23.82399 23.90035 23.90449 23.91327 23.92771 23.94630 23.95240 23.96103 23.98043 23.99461 24.00853 24.02972 24.06884 24.09425 24.17300 24.17647 25.83123 26.12206 26.59044 35.51732 35.61109 35.67099 49.98680 50.04279 215.76842 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 45 46 47 48 49 Cl O O N N N C C 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 H H 0.335247 -0.021526 -0.325004 0.353179 0.056945 -0.225338 -0.321764 0.342396 -0.136596 -1.099619 -0.313743 -0.624569 -0.559630 0.647405 -0.168974 -1.697208 1.324498 0.239859 -0.030635 -0.564500 -0.460550 -0.575423 -0.648744 -0.665699 0.880991 0.192288 0.194770 0.188837 0.198634 0.177349 0.187765 0.174390 0.179540 0.176989 0.178630 0.180116 0.173605 0.163990 0.171157 0.162313 0.169916 0.172250 0.203405 0.184043 0.152398 0.157281 0.164665 0.177188 0.177485 -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 23 24 25 Cl O O N N N C C C C C C C C C C C C C C C C C C C 0.335247 -0.021526 -0.325004 0.353179 0.056945 -0.225338 -0.321764 0.342396 0.250462 -0.712148 0.225761 -0.089410 -0.041919 0.980875 -0.168974 -1.355042 1.324498 0.443264 0.153408 -0.412102 -0.303270 -0.410758 -0.471556 -0.488214 0.880991 -0.00000 6.73834918e-01 -2.13957917e+00 1.61162736e+00 3.55746963e+02 -2.21420390e+01 3.68956348e+02 -3.75729572e+01 -3.42455812e+00 3.12381617e+02 -14.8366 -0.0018 -0.0016 0.0007 4.9407 6.4624 16.0249 20.6759 25.5613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2802 20.4090 25.4901 39.2393 58.3459 64.2372 74.1313 88.2755 105.1448 128.1779 172.7233 183.5295 213.9229 222.1760 229.3067 237.1993 242.4069 259.6663 268.8945 282.4164 309.1294 313.4884 322.5803 350.5155 386.1461 388.1274 390.3757 403.8016 418.6113 423.0774 449.1501 489.9433 495.2643 541.3650 572.4868 596.1060 602.0288 644.5659 646.0967 656.0560 674.5399 686.2570 737.6493 756.5671 760.3530 773.6867 809.0711 827.5405 832.5603 837.3555 840.0241 851.4350 860.4649 876.0856 905.0187 922.2083 934.5424 951.5714 961.3143 966.5182 986.1372 990.7578 1013.3206 1026.4262 1033.5333 1042.9366 1052.9595 1055.9994 1067.4639 1079.2156 1085.5595 1092.0987 1108.0435 1125.2245 1141.3523 1147.9508 1188.5793 1200.8188 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Gaussian 16 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF142/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF142 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.9929565852 49 49 49 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 -0.0615299131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.229374 0.000000 9.320734 4.150265 0.000000 8.958069 2.283456 2.279640 0.000000 9.095536 4.635506 2.295099 2.372443 0.000000 10.301659 6.680136 4.178673 4.478692 2.217238 0.000000 9.190070 1.426530 2.806378 1.510208 3.775692 5.916283 0.000000 9.146033 2.350838 3.704295 1.508587 2.963779 4.672976 2.481517 0.000000 9.782190 1.425705 4.503936 2.311586 4.348739 6.113217 2.299824 1.539055 0.000000 8.255209 2.390994 3.016974 2.547122 4.400659 6.613134 1.531556 3.652227 3.589661 0.000000 10.626627 2.425783 3.066396 2.504926 4.412339 6.356966 1.530182 3.454449 3.048002 2.532703 0.000000 10.284158 3.659925 4.283863 2.550547 3.000818 4.039927 3.689562 1.528930 2.517121 4.996201 4.229814 0.000000 7.928232 3.071680 4.508946 2.519526 3.460402 5.018869 3.413922 1.532453 2.510592 4.118840 4.702500 2.529602 0.000000 6.748943 3.020784 3.621069 2.991413 4.457204 6.605853 2.583763 3.808847 4.039816 1.527055 3.920804 5.254533 3.676718 0.000000 9.035402 3.553672 1.225429 1.339792 1.448006 3.598257 2.460922 2.581077 3.616019 3.066754 3.079603 3.144535 3.379869 3.445979 0.000000 6.072088 4.404138 4.563178 4.452428 5.639078 7.703255 3.938862 5.341003 5.533742 2.542522 5.069460 6.769820 5.089276 1.538902 4.676299 0.000000 4.563640 5.403875 5.534754 5.324385 6.168025 8.044195 5.104383 5.987780 6.355485 3.880732 6.386040 7.381606 5.358058 2.521790 5.496468 1.509553 0.000000 8.167398 5.315489 3.333474 3.234074 1.385129 2.258411 4.636295 3.515417 5.015207 5.027391 5.546987 3.630451 3.397471 4.650598 2.542119 5.696658 5.879284 0.000000 10.300677 5.649428 3.054285 3.427077 1.369156 1.314124 4.783717 3.851629 5.177529 5.561204 5.089183 3.348285 4.517855 5.780822 2.494812 6.946054 7.503339 2.215048 0.000000 4.028888 5.859577 6.738497 6.179588 7.209417 9.072410 5.877457 6.591151 6.785967 4.744760 7.217168 8.027781 5.774851 3.379536 6.563019 2.534011 1.399058 6.847104 8.569765 0.000000 4.027449 6.248994 5.561000 5.674958 5.961050 7.582703 5.771485 6.376813 7.035518 4.656377 7.039052 7.617339 5.671890 3.315811 5.558384 2.527553 1.399963 5.451516 7.224305 2.401812 0.000000 9.021593 6.504445 4.294578 4.377951 2.189360 1.382454 5.837433 4.496125 6.025196 6.335569 6.587744 4.178733 4.423988 6.016587 3.601873 7.028252 7.144506 1.367696 2.149701 8.102782 6.582956 0.000000 2.735106 7.002270 7.764164 7.189749 7.958076 9.628572 7.071909 7.461914 7.781170 6.029324 8.471142 8.818468 6.434844 4.583886 7.514389 3.821470 2.435908 7.376251 9.294405 1.394492 2.787155 8.524091 0.000000 2.734358 7.333879 6.756194 6.755961 6.835140 8.224669 6.982552 7.270929 8.001386 5.958640 8.317664 8.442321 6.341403 4.536071 6.645242 3.816574 2.436144 6.088558 8.057070 2.787649 1.393513 7.079168 2.425822 0.000000 1.770938 7.648660 7.752632 7.426587 7.774135 9.224989 7.539308 7.755291 8.323030 6.526707 8.942997 8.994791 6.681867 5.038999 7.532005 4.301284 2.792703 7.020148 9.045731 2.396909 2.396370 8.041230 1.390304 1.390845 0.000000 10.850668 2.086225 4.742422 2.790588 4.684048 6.287813 2.706565 2.187582 1.095714 4.161964 2.875376 2.589501 3.437742 4.887528 3.950035 6.361200 7.301368 5.551361 5.274278 7.791546 7.971770 6.432774 8.831655 8.992079 9.368860 0.000000 9.733776 2.047556 5.504510 3.255218 5.154508 6.807793 3.230023 2.196773 1.089185 4.321320 4.049703 3.037483 2.597958 4.531870 4.560884 5.966687 6.628505 5.623783 5.999153 6.845378 7.373169 6.603325 7.743661 8.218072 8.370650 1.781300 0.000000 8.651433 2.539325 3.989652 3.435419 5.452804 7.663172 2.110288 4.361412 3.926767 1.095078 2.763436 5.727648 4.834083 2.162422 4.091290 2.792714 4.203706 6.100621 6.576612 4.860802 5.203647 7.410621 6.220446 6.493835 6.907263 4.424388 4.536336 0.000000 8.575600 3.321407 2.498871 2.925443 4.340118 6.478521 2.143264 4.281429 4.404176 1.090962 2.664911 5.461821 4.853649 2.158403 2.980436 2.762506 4.150982 5.055427 5.397307 5.220788 4.721739 6.297294 6.488580 6.089444 6.836869 4.837146 5.247266 1.757739 0.000000 11.340491 2.678043 3.596021 2.731330 4.503007 6.232874 2.175711 3.303867 2.795823 3.484952 1.091468 3.740518 4.731972 4.745543 3.382268 6.016293 7.257133 5.704962 4.973626 8.035293 7.876070 6.608875 9.241209 9.101013 9.704780 2.257428 3.789967 3.729036 3.700230 0.000000 10.801975 3.370833 2.477200 2.806309 4.206066 6.054740 2.171123 4.024034 3.948577 2.807736 1.089356 4.659384 5.256006 4.192965 2.879277 5.189598 6.527409 5.419008 4.759149 7.518593 7.026153 6.385731 8.764445 8.340800 9.109750 3.781372 4.998130 3.195488 2.497093 1.772082 0.000000 10.942010 2.685590 3.961748 3.437785 5.459514 7.441591 2.144721 4.283262 3.568000 2.732091 1.092444 5.157945 5.424495 4.205177 4.085469 5.165710 6.568410 6.540599 6.175357 7.297845 7.382546 7.632001 8.617879 8.689684 9.222633 3.381419 4.421283 2.514439 2.915390 1.774944 1.775001 0.000000 11.106424 3.872969 4.084571 2.707788 3.134413 4.084317 3.693772 2.178204 2.837723 5.106958 3.825971 1.092027 3.480093 5.647356 3.127811 7.143855 7.922587 4.086330 3.193883 8.666917 8.175831 4.544135 9.554557 9.106406 9.740798 2.516763 3.557266 5.800516 5.431410 3.163540 4.150672 4.785226 0.000000 10.728492 4.013131 5.340194 3.445535 4.056326 4.891881 4.379701 2.139538 2.655160 5.721139 4.903494 1.094058 2.838354 5.934889 4.201322 7.464488 8.019612 4.532585 4.342704 8.515862 8.333401 4.991212 9.256036 9.086385 9.509453 2.642250 2.810911 6.335880 6.308587 4.299876 5.477975 5.717522 1.770488 0.000000 10.054329 4.503011 4.378891 3.002442 2.576238 3.168387 4.370154 2.188507 3.477144 5.512639 4.999611 1.089698 2.714467 5.579258 3.218439 7.029238 7.486587 2.941455 2.765295 8.185334 7.525076 3.248268 8.856359 8.243354 8.868607 3.665459 3.936249 6.364092 5.879461 4.608589 5.264740 5.992825 1.778738 1.760867 0.000000 7.192560 2.785128 4.642794 2.748129 4.038760 5.810436 3.235367 2.177678 2.710008 3.594090 4.687458 3.481254 1.090469 2.910179 3.679260 4.238854 4.459734 3.939251 5.248262 4.765939 4.943906 5.116968 5.482016 5.638679 5.866764 3.777051 2.712467 4.204781 4.442481 4.921131 5.286566 5.250224 4.325697 3.791127 3.756013 0.000000 8.369577 3.619034 5.529511 3.449640 4.323120 5.597297 4.247435 2.149538 2.776860 5.050761 5.440819 2.726946 1.093551 4.620073 4.366510 5.999691 6.177837 4.194131 5.215611 6.409362 6.529800 5.026066 6.959411 7.071387 7.260560 3.618663 2.466881 5.651057 5.855405 5.316961 6.095233 6.107629 3.768157 2.599624 2.936512 1.771326 0.000000 7.553436 3.969210 4.416078 2.849441 2.977643 4.303231 4.009064 2.184324 3.473346 4.561965 5.281343 2.816792 1.088341 3.955383 3.288347 5.248735 5.340186 2.544980 4.024614 5.867871 5.379355 3.512863 6.387318 5.936851 6.404973 4.310711 3.663985 5.418850 5.127466 5.356177 5.651003 6.100280 3.769277 3.283492 2.566723 1.773738 1.761618 0.000000 6.602453 2.717875 4.429088 3.243671 4.910428 7.014803 2.831408 3.630760 3.666158 2.162585 4.276475 5.145287 3.251926 1.093661 4.007799 2.160868 2.765372 5.006228 6.243887 3.178005 3.724154 6.360543 4.321849 4.741446 4.969076 4.633212 3.911624 2.506586 3.064210 4.961134 4.779411 4.495766 5.676277 5.647939 5.541568 2.291959 4.029104 3.719802 0.000000 6.517787 3.436235 3.139168 2.663002 3.603868 5.667306 2.835374 3.494374 4.140568 2.160351 4.198054 4.807531 3.240408 1.094246 2.836347 2.153974 2.713501 3.630222 4.956777 3.727717 3.040418 4.990392 4.718592 4.190786 4.889217 4.997273 4.685293 3.067119 2.517527 4.917899 4.332276 4.722703 5.261330 5.577049 4.937032 2.667869 4.272447 3.240629 1.757165 0.000000 6.544642 4.510820 5.283046 5.037642 6.511698 8.638776 4.227396 5.868696 5.782132 2.791796 5.227207 7.349504 5.690349 2.165156 5.426980 1.094751 2.145255 6.671022 7.805041 2.673667 3.384555 8.020148 4.052154 4.556805 4.801142 6.566152 6.142795 2.595050 3.113395 6.200138 5.448559 5.094075 7.684251 7.967696 7.734659 4.767675 6.518862 6.011538 2.493581 3.058159 0.000000 6.535629 4.951419 4.221427 4.663272 5.584517 7.583761 4.191731 5.777089 6.076502 2.743079 5.108194 7.107506 5.696573 2.161086 4.606281 1.095124 2.141615 5.722416 6.806365 3.367691 2.683037 6.995287 4.541457 4.054075 4.793285 6.801232 6.653629 3.086769 2.510632 6.115961 4.999219 5.234084 7.362374 7.911160 7.311406 4.976860 6.687818 5.747689 3.060290 2.513272 1.761264 0.000000 7.110477 5.126616 3.608796 3.310191 2.158732 3.316952 4.554016 3.576279 4.993475 4.699182 5.689949 4.058768 3.080879 4.022230 2.851841 4.963287 4.961592 1.076177 3.238857 5.868468 4.507192 2.240086 6.328890 5.078151 5.961620 5.708476 5.494975 5.745685 4.828350 5.984544 5.654534 6.589232 4.669267 4.878342 3.505587 3.377776 3.931909 2.173850 4.315711 2.958562 5.963872 5.091784 0.000000 11.212744 5.754131 3.124666 3.654334 2.143605 2.142007 4.832052 4.162768 5.277602 5.736434 4.805004 3.534661 5.116861 6.219880 2.778178 7.407416 8.133956 3.243054 1.078886 9.225316 7.957457 3.204072 10.051705 8.889584 9.882271 5.159528 6.179986 6.674846 5.501275 4.566922 4.387666 5.878974 3.037454 4.501501 3.188879 5.843426 5.785548 4.804453 6.716617 5.523692 8.183795 7.213045 4.218070 0.000000 4.877121 5.573212 7.046443 6.292787 7.638484 9.610251 5.772904 6.639089 6.584538 4.664106 7.055256 8.130703 5.911723 3.482495 6.853940 2.739857 2.153547 7.416467 9.005920 1.085303 3.389232 8.718726 2.142066 3.872915 3.377395 7.562297 6.564794 4.550327 5.267348 7.862012 7.470624 6.995668 8.741740 8.539635 8.422973 4.841251 6.470659 6.195573 3.088013 4.091610 2.469958 3.691770 6.487497 9.583426 0.000000 4.875984 6.282667 4.874553 5.375699 5.381407 6.929436 5.577269 6.253039 7.036035 4.500630 6.724609 7.390774 5.730303 3.369909 5.020538 2.727681 2.153723 4.932618 6.567066 3.388721 1.085371 6.010939 3.872496 2.141671 3.377367 7.889769 7.516217 5.182246 4.343344 7.567329 6.556887 7.151239 7.850161 8.211053 7.239019 5.149701 6.681960 5.344477 4.032770 2.902088 3.712978 2.493549 4.104543 7.273427 4.291430 0.000000 8.908005 7.391373 5.298794 5.346488 3.245101 2.156053 6.800065 5.344868 6.883833 7.222644 7.627057 5.008296 5.041816 6.744349 4.626905 7.662537 7.588032 2.200941 3.175431 8.477933 6.890823 1.079239 8.733414 7.185824 8.120997 7.346112 7.361503 8.296724 7.208409 7.655266 7.443730 8.658827 5.467176 5.701544 4.006126 5.711630 5.529297 4.032569 7.034439 5.683269 8.686949 7.654659 2.757012 4.193412 9.168100 6.361583 0.000000 2.873491 7.560573 8.713294 7.969174 8.852454 10.517881 7.794041 8.109587 8.312565 6.803421 9.200274 9.470715 7.016986 5.397006 8.404649 4.691164 3.417449 8.260030 10.193729 2.158546 3.870320 9.395764 1.083173 3.405927 2.153143 9.374453 8.148763 6.887940 7.350306 9.936934 9.577599 9.284626 10.249452 9.810478 9.547853 6.038972 7.411667 7.045650 4.977380 5.616498 4.750048 5.481716 7.207277 10.951612 2.472873 4.955650 9.574920 0.000000 2.872020 8.098786 7.070506 7.265937 6.995538 8.137715 7.650224 7.796538 8.675433 6.692349 8.948961 8.842974 6.865027 5.325128 6.988333 4.684126 3.417726 6.124692 8.116491 3.870720 2.157695 6.952626 3.405770 1.083079 2.153579 9.641246 8.934549 7.321514 6.718152 9.705253 8.882259 9.402666 9.499538 9.525772 8.520346 6.289743 7.597584 6.309530 5.613824 4.818241 5.500968 4.756695 5.164276 8.996791 4.955973 2.472707 6.930585 4.298189 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4321,1.4342,.797;1.8795,-2.5715,1.0295;2.306,.0677,-2.145;2.2723,-.5465,.0501;2.5545,1.7243,-.5762;3.528,3.7155,-.5136;2.0246,-2.0014,-.2701;2.5061,-.3614,1.5289;2.7193,-1.8356,1.916;.7235,-2.2505,-1.0387;3.229,-2.6169,-.9857;3.7496,.4605,1.8691;1.2627,.1834,2.24;-.5031,-1.5178,-.4996;2.3646,.3387,-.9514;-1.7661,-1.8212,-1.3248;-2.956,-1.0349,-.8302;1.5987,2.6125,-.1114;3.6895,2.4489,-.8242;-3.8226,-1.5628,.1331;-3.1836,.271,-1.2803;2.222,3.8294,-.0748;-4.8883,-.8179,.6371;-4.2422,1.0336,-.7908;-5.0826,.4759,.1669;3.7685,-2.1279,1.7959;2.4035,-2.0441,2.9373;.5599,-3.3326,-1.0021;.8846,-1.9867,-2.085;4.1416,-2.4861,-.4014;3.3727,-2.1608,-1.9645;3.0468,-3.686,-1.1171;4.5949,.1825,1.236;4.0202,.2552,2.9091;3.5734,1.5324,1.7822;.3946,-.4497,2.0543;1.4533,.2006,3.3167;1.0324,1.2006,1.9288;-.6798,-1.7968,.543;-.328,-.4378,-.5138;-1.9827,-2.8933,-1.2787;-1.5753,-1.5765,-2.3751;.5913,2.3045,.1088;4.5863,1.9871,-1.2071;-3.6683,-2.5731,.4981;-2.5256,.7026,-2.0279;1.8059,4.7765,.2329;-5.5545,-1.2392,1.3801;-4.4102,2.0414,-1.1503; 0.2961454 0.1069603 0.0922489 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78219045328 -1513.78219045 1 1.508077792507e+03 -8.309889521624e+03 2.905100967899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1971.900S Sun Dec 5 07:34:50 2021 -101.55585 -19.14243 -19.11551 -14.38201 -14.36439 -14.30823 -10.32882 -10.27613 -10.23733 -10.23596 -10.23312 -10.22205 -10.20724 -10.19131 -10.18660 -10.18592 -10.18587 -10.18036 -10.18014 -10.16804 -10.16578 -10.16404 -10.16387 -10.15902 -10.15845 -9.47041 -7.23480 -7.22535 -7.22505 -1.08867 -1.06872 -1.02177 -0.94498 -0.89378 -0.88733 -0.84585 -0.82860 -0.79486 -0.76773 -0.75927 -0.75717 -0.73344 -0.69825 -0.69372 -0.68270 -0.67015 -0.62922 -0.62245 -0.61069 -0.60761 -0.58309 -0.58035 -0.57113 -0.53003 -0.51258 -0.50401 -0.48933 -0.48738 -0.47118 -0.46682 -0.46221 -0.45924 -0.45249 -0.44795 -0.44711 -0.44267 -0.43229 -0.43035 -0.42479 -0.41957 -0.41566 -0.40707 -0.40062 -0.39906 -0.39345 -0.38850 -0.38083 -0.37799 -0.37344 -0.36585 -0.36112 -0.35477 -0.34741 -0.33724 -0.33337 -0.33065 -0.32653 -0.31946 -0.31241 -0.29312 -0.28409 -0.27981 -0.26816 -0.26700 -0.24477 -0.24399 -0.02442 -0.02165 -0.01608 0.00102 0.00417 0.00799 0.01023 0.01625 0.01898 0.02597 0.02948 0.03053 0.03576 0.03679 0.03872 0.04294 0.04601 0.05023 0.05440 0.05789 0.05953 0.06306 0.06372 0.06520 0.07035 0.07275 0.07519 0.07856 0.07921 0.08823 0.08992 0.09061 0.09515 0.09911 0.10201 0.10698 0.11218 0.11355 0.11487 0.11692 0.12156 0.12401 0.12913 0.12989 0.13134 0.13427 0.13530 0.13778 0.13914 0.14125 0.14263 0.14783 0.15190 0.15556 0.15685 0.15849 0.16090 0.16169 0.16456 0.16825 0.17085 0.17503 0.17659 0.17805 0.18164 0.18495 0.18772 0.19107 0.19181 0.19288 0.19725 0.19784 0.19884 0.20153 0.20421 0.20607 0.20715 0.20907 0.21175 0.21395 0.21731 0.21931 0.21983 0.22212 0.22650 0.22941 0.23097 0.23337 0.23591 0.23700 0.24101 0.24421 0.24632 0.24773 0.25091 0.25334 0.25765 0.25850 0.26308 0.26408 0.26718 0.26759 0.27046 0.27303 0.27605 0.27892 0.28095 0.28421 0.28761 0.28938 0.29001 0.29476 0.29729 0.30090 0.30314 0.30466 0.30895 0.30938 0.31282 0.32269 0.32392 0.32546 0.32889 0.33139 0.33457 0.33957 0.34142 0.34590 0.35028 0.35144 0.35860 0.35999 0.36371 0.36684 0.36983 0.37387 0.37778 0.38318 0.38708 0.39488 0.39887 0.40749 0.41264 0.42195 0.42559 0.43097 0.43201 0.44197 0.44656 0.45552 0.45648 0.45918 0.46469 0.47185 0.47686 0.47952 0.48593 0.49027 0.49460 0.50726 0.51027 0.51350 0.52127 0.52335 0.53419 0.53967 0.54477 0.55223 0.55569 0.55997 0.56491 0.56899 0.57449 0.58016 0.58478 0.58592 0.60083 0.60517 0.60810 0.61466 0.61654 0.62125 0.62558 0.63184 0.63765 0.64188 0.64433 0.64628 0.65396 0.66492 0.66862 0.67065 0.67435 0.67649 0.68021 0.68231 0.68991 0.69391 0.69573 0.70031 0.70700 0.71089 0.71210 0.71534 0.72052 0.72297 0.73016 0.73140 0.73586 0.73940 0.74398 0.75140 0.75257 0.75419 0.75993 0.76652 0.76964 0.77633 0.78155 0.78217 0.79374 0.79762 0.79987 0.80565 0.80961 0.81625 0.82551 0.83042 0.83469 0.84059 0.84537 0.85352 0.85437 0.85949 0.86156 0.86397 0.86553 0.87143 0.87850 0.88222 0.88618 0.89127 0.90362 0.91211 0.91739 0.92575 0.93316 0.93434 0.94633 0.95186 0.95810 0.96410 0.97029 0.98602 1.00116 1.00818 1.01284 1.01748 1.02248 1.02398 1.03230 1.04478 1.05033 1.06423 1.07167 1.07540 1.08076 1.08699 1.09210 1.11224 1.12217 1.12976 1.13909 1.14351 1.15444 1.16029 1.17978 1.19356 1.19587 1.20026 1.20861 1.21538 1.22540 1.24141 1.25401 1.26549 1.27634 1.28033 1.29080 1.29489 1.30986 1.31328 1.31672 1.32246 1.34123 1.34621 1.36093 1.37593 1.38447 1.39861 1.41552 1.42586 1.44032 1.45453 1.45868 1.47318 1.48176 1.49186 1.49407 1.49797 1.50252 1.50957 1.51226 1.51505 1.52490 1.53516 1.54686 1.55651 1.55852 1.56238 1.56966 1.57462 1.58079 1.59255 1.59479 1.60351 1.61055 1.61939 1.62473 1.62539 1.63709 1.63772 1.64851 1.64984 1.66398 1.66624 1.66962 1.67333 1.68423 1.68759 1.69230 1.69651 1.70144 1.70438 1.71491 1.72088 1.72257 1.73193 1.73780 1.74160 1.74391 1.75991 1.76489 1.77013 1.77781 1.78148 1.78692 1.79192 1.79376 1.80061 1.80895 1.81906 1.82087 1.84048 1.84404 1.85044 1.85708 1.86829 1.87641 1.88654 1.89430 1.90130 1.90363 1.91020 1.91768 1.92691 1.93049 1.93208 1.95377 1.95889 1.96314 1.97287 1.97660 1.97792 1.98405 1.98889 2.00398 2.02153 2.04738 2.05055 2.06485 2.07665 2.08173 2.09105 2.09907 2.10233 2.12321 2.13442 2.13993 2.14755 2.17476 2.17906 2.18674 2.19158 2.20576 2.21229 2.22904 2.24389 2.24731 2.25677 2.27016 2.27352 2.28386 2.28821 2.29464 2.30976 2.32653 2.33320 2.34670 2.35074 2.36995 2.39373 2.39595 2.40367 2.40703 2.42445 2.42925 2.44041 2.44605 2.45669 2.46361 2.48027 2.49027 2.51036 2.52953 2.53181 2.53890 2.54167 2.54586 2.54866 2.56166 2.56457 2.57009 2.57809 2.58285 2.58767 2.59652 2.60007 2.61403 2.63087 2.63316 2.63832 2.63936 2.64904 2.65714 2.66937 2.67400 2.68348 2.68622 2.69708 2.70237 2.70552 2.72014 2.73078 2.73279 2.74820 2.75268 2.75999 2.76479 2.77307 2.77996 2.78764 2.79732 2.80518 2.81087 2.82258 2.82560 2.83569 2.84126 2.85567 2.86625 2.88146 2.88763 2.89494 2.90158 2.91294 2.91857 2.92244 2.93414 2.93903 2.94515 2.95173 2.95954 2.96496 2.98088 2.99195 2.99827 3.00067 3.03053 3.04038 3.06385 3.07292 3.08286 3.09078 3.11332 3.11999 3.13008 3.14246 3.17092 3.18238 3.19069 3.19479 3.21372 3.24587 3.25246 3.26714 3.28464 3.32071 3.34966 3.35811 3.40987 3.43646 3.45951 3.47020 3.48971 3.50284 3.54790 3.56233 3.59541 3.60848 3.63071 3.66706 3.68255 3.72490 3.76185 3.78781 3.79837 3.80349 3.81247 3.81806 3.83174 3.84368 3.84875 3.86181 3.87834 3.88577 3.89432 3.91184 3.95068 3.99039 4.00552 4.07385 4.08671 4.11794 4.12888 4.14019 4.15116 4.15421 4.20565 4.25018 4.31601 4.34271 4.34915 4.37851 4.50051 4.75061 4.77860 4.83742 4.84045 5.13570 5.15402 5.21403 5.26230 5.31909 5.49638 5.68390 5.81523 9.77668 23.56372 23.73260 23.79632 23.82399 23.90035 23.90449 23.91327 23.92771 23.94630 23.95240 23.96103 23.98043 23.99461 24.00853 24.02972 24.06884 24.09425 24.17300 24.17647 25.83123 26.12206 26.59044 35.51732 35.61109 35.67099 49.98680 50.04279 215.76842 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 45 46 47 48 49 Cl O O N N N C C 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 H H 0.335247 -0.021526 -0.325004 0.353179 0.056944 -0.225338 -0.321764 0.342396 -0.136596 -1.099619 -0.313743 -0.624569 -0.559630 0.647405 -0.168974 -1.697208 1.324498 0.239859 -0.030635 -0.564499 -0.460550 -0.575423 -0.648744 -0.665699 0.880991 0.192288 0.194770 0.188837 0.198634 0.177349 0.187765 0.174390 0.179540 0.176989 0.178630 0.180116 0.173605 0.163990 0.171157 0.162313 0.169916 0.172250 0.203405 0.184043 0.152398 0.157280 0.164665 0.177188 0.177485 -0.00000 1.7127 -5.4383 4.0963 7.0206 -178.3713 -171.5604 -159.3608 -14.5393 14.8468 2.8210 -8.6071 -1.7963 10.4034 -14.5393 14.8468 2.8210 175.3233 -81.6468 46.9387 -94.2474 -136.1120 34.6205 2.3654 -17.4343 7.6031 27.6218 -11896.7499 -3733.6787 -1474.4800 -200.1907 20.8859 -428.2696 117.9941 92.9776 -26.4850 -2748.7170 -2077.9661 -840.8384 -77.7162 37.6099 -58.0686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 PAULAPLA 2021-12-05T00:00:00.000 0 Wavefunction oxpoconazole CONF142 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7821905 RMSD=3.811e-09 Dipole=1.7608367,1.8258213,-1.0931722 Quadrupole=6.1919325,-11.4234502,5.2315177,8.766991,-8.7990136,6.479385 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0966531862 1.4023279545 -1.9555305576 0 2.9694028103 1.6499424632 -0.244780978 0 1.684160211 -1.2373389766 2.4452852005 0 2.3430661002 -0.4455180774 0.4116620879 0 1.5957627894 -2.6829107519 0.6648391986 0 1.7201895177 -4.8806683037 0.3992746184 0 2.612687474 0.9427074375 0.9416254416 0 2.7878027822 -0.5600849761 -1.0253199415 0 3.6257287581 0.7279677218 -1.1118651702 0 1.3786391949 1.6243669299 1.5400629947 0 3.7850780756 0.9347949645 1.9249338018 0 3.6616020688 -1.7806182542 -1.3158391453 0 1.6065687159 -0.4726276133 -1.9976627847 0 0.1047966981 1.5173387937 0.7047382452 0 1.879398545 -1.3867827878 1.2447746797 0 -1.0858322938 2.2268897036 1.3734375275 0 -2.356423467 2.0517609129 0.5773980187 0 0.4904873887 -3.0494138417 -0.0852444317 0 2.2877489957 -3.8299569802 0.9477316188 0 -2.7346138846 2.9825719319 -0.3962168262 0 -3.1556391469 0.9157817996 0.7526154146 0 0.5917304808 -4.4043515428 -0.2417251632 0 -3.8755952642 2.7950114957 -1.1756978987 0 -4.3000626319 0.7077395094 -0.0147772406 0 -4.6444319719 1.6543622274 -0.9738213001 0 4.6573434391 0.550753383 -0.7878972909 0 3.6325086972 1.1493779346 -2.1162009622 0 1.6545170129 2.6761363552 1.6699445839 0 1.2062056623 1.2137204432 2.5359721827 0 4.6768205632 0.5010563532 1.4688992886 0 3.537093465 0.3637803112 2.8188814029 0 4.0044574381 1.9654392574 2.2131689222 0 4.3982973899 -1.9388441067 -0.5254168231 0 4.1987528959 -1.6005677221 -2.2517946325 0 3.0735138207 -2.6888038659 -1.4454256001 0 1.0300156066 0.4385169764 -1.8348006619 0 1.9938451519 -0.4577954765 -3.0202337995 0 0.9444640859 -1.3316695729 -1.9073807034 0 0.2682322409 1.9477962527 -0.2872745782 0 -0.1553099499 0.4650366158 0.5551421589 0 -0.8594975922 3.292229585 1.4843543534 0 -1.2249402513 1.8210013725 2.3810087494 0 -0.2523074857 -2.3350470848 -0.3952316211 0 3.1929731044 -3.8175843994 1.5345965453 0 -2.1324451929 3.8720717252 -0.5513468479 0 -2.8836013355 0.1795315978 1.5022561605 0 -0.0828502512 -5.0613384347 -0.7690445319 0 -4.1599516123 3.5248577102 -1.9238480966 0 -4.9124338325 -0.1732232008 0.1334317331 Gaussian 16 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0967,1.4023,-1.9555;2.9694,1.6499,-.2448;1.6842,-1.2373,2.4453;2.3431,-.4455,.4117;1.5958,-2.6829,.6648;1.7202,-4.8807,.3993;2.6127,.9427,.9416;2.7878,-.5601,-1.0253;3.6257,.728,-1.1119;1.3786,1.6244,1.5401;3.7851,.9348,1.9249;3.6616,-1.7806,-1.3158;1.6066,-.4726,-1.9977;.1048,1.5173,.7047;1.8794,-1.3868,1.2448;-1.0858,2.2269,1.3734;-2.3564,2.0518,.5774;.4905,-3.0494,-.0852;2.2877,-3.83,.9477;-2.7346,2.9826,-.3962;-3.1556,.9158,.7526;.5917,-4.4044,-.2417;-3.8756,2.795,-1.1757;-4.3001,.7077,-.0148;-4.6444,1.6544,-.9738;4.6573,.5508,-.7879;3.6325,1.1494,-2.1162;1.6545,2.6761,1.6699;1.2062,1.2137,2.536;4.6768,.5011,1.4689;3.5371,.3638,2.8189;4.0045,1.9654,2.2132;4.3983,-1.9388,-.5254;4.1988,-1.6006,-2.2518;3.0735,-2.6888,-1.4454;1.03,.4385,-1.8348;1.9938,-.4578,-3.0202;.9445,-1.3317,-1.9074;.2682,1.9478,-.2873;-.1553,.465,.5551;-.8595,3.2922,1.4844;-1.2249,1.821,2.381;-.2523,-2.335,-.3952;3.193,-3.8176,1.5346;-2.1324,3.8721,-.5513;-2.8836,.1795,1.5023;-.0828,-5.0613,-.769;-4.16,3.5249,-1.9238;-4.9124,-.1732,.1334; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF142/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 oxpoconazole CONF142 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2382.9929565852 49 49 49 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 -0.0615299131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.229374 0.000000 9.320734 4.150265 0.000000 8.958069 2.283456 2.279640 0.000000 9.095536 4.635506 2.295099 2.372443 0.000000 10.301659 6.680136 4.178673 4.478692 2.217238 0.000000 9.190070 1.426530 2.806378 1.510208 3.775692 5.916283 0.000000 9.146033 2.350838 3.704295 1.508587 2.963779 4.672976 2.481517 0.000000 9.782190 1.425705 4.503936 2.311586 4.348739 6.113217 2.299824 1.539055 0.000000 8.255209 2.390994 3.016974 2.547122 4.400659 6.613134 1.531556 3.652227 3.589661 0.000000 10.626627 2.425783 3.066396 2.504926 4.412339 6.356966 1.530182 3.454449 3.048002 2.532703 0.000000 10.284158 3.659925 4.283863 2.550547 3.000818 4.039927 3.689562 1.528930 2.517121 4.996201 4.229814 0.000000 7.928232 3.071680 4.508946 2.519526 3.460402 5.018869 3.413922 1.532453 2.510592 4.118840 4.702500 2.529602 0.000000 6.748943 3.020784 3.621069 2.991413 4.457204 6.605853 2.583763 3.808847 4.039816 1.527055 3.920804 5.254533 3.676718 0.000000 9.035402 3.553672 1.225429 1.339792 1.448006 3.598257 2.460922 2.581077 3.616019 3.066754 3.079603 3.144535 3.379869 3.445979 0.000000 6.072088 4.404138 4.563178 4.452428 5.639078 7.703255 3.938862 5.341003 5.533742 2.542522 5.069460 6.769820 5.089276 1.538902 4.676299 0.000000 4.563640 5.403875 5.534754 5.324385 6.168025 8.044195 5.104383 5.987780 6.355485 3.880732 6.386040 7.381606 5.358058 2.521790 5.496468 1.509553 0.000000 8.167398 5.315489 3.333474 3.234074 1.385129 2.258411 4.636295 3.515417 5.015207 5.027391 5.546987 3.630451 3.397471 4.650598 2.542119 5.696658 5.879284 0.000000 10.300677 5.649428 3.054285 3.427077 1.369156 1.314124 4.783717 3.851629 5.177529 5.561204 5.089183 3.348285 4.517855 5.780822 2.494812 6.946054 7.503339 2.215048 0.000000 4.028888 5.859577 6.738497 6.179588 7.209417 9.072410 5.877457 6.591151 6.785967 4.744760 7.217168 8.027781 5.774851 3.379536 6.563019 2.534011 1.399058 6.847104 8.569765 0.000000 4.027449 6.248994 5.561000 5.674958 5.961050 7.582703 5.771485 6.376813 7.035518 4.656377 7.039052 7.617339 5.671890 3.315811 5.558384 2.527553 1.399963 5.451516 7.224305 2.401812 0.000000 9.021593 6.504445 4.294578 4.377951 2.189360 1.382454 5.837433 4.496125 6.025196 6.335569 6.587744 4.178733 4.423988 6.016587 3.601873 7.028252 7.144506 1.367696 2.149701 8.102782 6.582956 0.000000 2.735106 7.002270 7.764164 7.189749 7.958076 9.628572 7.071909 7.461914 7.781170 6.029324 8.471142 8.818468 6.434844 4.583886 7.514389 3.821470 2.435908 7.376251 9.294405 1.394492 2.787155 8.524091 0.000000 2.734358 7.333879 6.756194 6.755961 6.835140 8.224669 6.982552 7.270929 8.001386 5.958640 8.317664 8.442321 6.341403 4.536071 6.645242 3.816574 2.436144 6.088558 8.057070 2.787649 1.393513 7.079168 2.425822 0.000000 1.770938 7.648660 7.752632 7.426587 7.774135 9.224989 7.539308 7.755291 8.323030 6.526707 8.942997 8.994791 6.681867 5.038999 7.532005 4.301284 2.792703 7.020148 9.045731 2.396909 2.396370 8.041230 1.390304 1.390845 0.000000 10.850668 2.086225 4.742422 2.790588 4.684048 6.287813 2.706565 2.187582 1.095714 4.161964 2.875376 2.589501 3.437742 4.887528 3.950035 6.361200 7.301368 5.551361 5.274278 7.791546 7.971770 6.432774 8.831655 8.992079 9.368860 0.000000 9.733776 2.047556 5.504510 3.255218 5.154508 6.807793 3.230023 2.196773 1.089185 4.321320 4.049703 3.037483 2.597958 4.531870 4.560884 5.966687 6.628505 5.623783 5.999153 6.845378 7.373169 6.603325 7.743661 8.218072 8.370650 1.781300 0.000000 8.651433 2.539325 3.989652 3.435419 5.452804 7.663172 2.110288 4.361412 3.926767 1.095078 2.763436 5.727648 4.834083 2.162422 4.091290 2.792714 4.203706 6.100621 6.576612 4.860802 5.203647 7.410621 6.220446 6.493835 6.907263 4.424388 4.536336 0.000000 8.575600 3.321407 2.498871 2.925443 4.340118 6.478521 2.143264 4.281429 4.404176 1.090962 2.664911 5.461821 4.853649 2.158403 2.980436 2.762506 4.150982 5.055427 5.397307 5.220788 4.721739 6.297294 6.488580 6.089444 6.836869 4.837146 5.247266 1.757739 0.000000 11.340491 2.678043 3.596021 2.731330 4.503007 6.232874 2.175711 3.303867 2.795823 3.484952 1.091468 3.740518 4.731972 4.745543 3.382268 6.016293 7.257133 5.704962 4.973626 8.035293 7.876070 6.608875 9.241209 9.101013 9.704780 2.257428 3.789967 3.729036 3.700230 0.000000 10.801975 3.370833 2.477200 2.806309 4.206066 6.054740 2.171123 4.024034 3.948577 2.807736 1.089356 4.659384 5.256006 4.192965 2.879277 5.189598 6.527409 5.419008 4.759149 7.518593 7.026153 6.385731 8.764445 8.340800 9.109750 3.781372 4.998130 3.195488 2.497093 1.772082 0.000000 10.942010 2.685590 3.961748 3.437785 5.459514 7.441591 2.144721 4.283262 3.568000 2.732091 1.092444 5.157945 5.424495 4.205177 4.085469 5.165710 6.568410 6.540599 6.175357 7.297845 7.382546 7.632001 8.617879 8.689684 9.222633 3.381419 4.421283 2.514439 2.915390 1.774944 1.775001 0.000000 11.106424 3.872969 4.084571 2.707788 3.134413 4.084317 3.693772 2.178204 2.837723 5.106958 3.825971 1.092027 3.480093 5.647356 3.127811 7.143855 7.922587 4.086330 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6.289743 7.597584 6.309530 5.613824 4.818241 5.500968 4.756695 5.164276 8.996791 4.955973 2.472707 6.930585 4.298189 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4321,1.4342,.797;1.8795,-2.5715,1.0295;2.306,.0677,-2.145;2.2723,-.5465,.0501;2.5545,1.7243,-.5762;3.528,3.7155,-.5136;2.0246,-2.0014,-.2701;2.5061,-.3614,1.5289;2.7193,-1.8356,1.916;.7235,-2.2505,-1.0387;3.229,-2.6169,-.9857;3.7496,.4605,1.8691;1.2627,.1834,2.24;-.5031,-1.5178,-.4996;2.3646,.3387,-.9514;-1.7661,-1.8212,-1.3248;-2.956,-1.0349,-.8302;1.5987,2.6125,-.1114;3.6895,2.4489,-.8242;-3.8226,-1.5628,.1331;-3.1836,.271,-1.2803;2.222,3.8294,-.0748;-4.8883,-.8179,.6371;-4.2422,1.0336,-.7908;-5.0826,.4759,.1669;3.7685,-2.1279,1.7959;2.4035,-2.0441,2.9373;.5599,-3.3326,-1.0021;.8846,-1.9867,-2.085;4.1416,-2.4861,-.4014;3.3727,-2.1608,-1.9645;3.0468,-3.686,-1.1171;4.5949,.1825,1.236;4.0202,.2552,2.9091;3.5734,1.5324,1.7822;.3946,-.4497,2.0543;1.4533,.2006,3.3167;1.0324,1.2006,1.9288;-.6798,-1.7968,.543;-.328,-.4378,-.5138;-1.9827,-2.8933,-1.2787;-1.5753,-1.5765,-2.3751;.5913,2.3045,.1088;4.5863,1.9871,-1.2071;-3.6683,-2.5731,.4981;-2.5256,.7026,-2.0279;1.8059,4.7765,.2329;-5.5545,-1.2392,1.3801;-4.4102,2.0414,-1.1503; 0.2961454 0.1069603 0.0922489 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= 702 RedAO= T EigKep= 1.01D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78219045328 -1513.78219045 1 1.508077792507e+03 -8.309889521624e+03 2.905100967899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0920 243.49 0.0098 0.000 94 98 0.34852 95 97 0.60121 -1513.59506407 2 Singlet-A 5.3144 233.30 0.0195 0.000 91 99 0.11919 96 99 0.65885 96 101 0.15755 3 Singlet-A 5.5710 222.55 0.0011 0.000 96 97 0.70443 4 Singlet-A 5.5997 221.41 0.2147 0.000 94 97 -0.26071 95 98 0.63861 5 Singlet-A 5.6499 219.44 0.0005 0.000 96 98 0.69549 6 Singlet-A 5.7762 214.64 0.0016 0.000 95 99 0.65671 95 100 0.17826 95 102 0.14143 7 Singlet-A 5.8048 213.59 0.0005 0.000 95 99 -0.24017 95 100 0.49278 95 102 0.38273 95 103 0.14663 8 Singlet-A 5.8497 211.95 0.0087 0.000 89 99 0.23567 91 99 0.55299 91 101 0.14676 92 99 0.18848 93 99 -0.12010 96 99 -0.15780 9 Singlet-A 6.0355 205.42 0.0500 0.000 96 100 0.59344 96 101 -0.11269 96 102 -0.15925 96 103 -0.14203 96 104 0.18100 96 105 -0.12215 10 Singlet-A 6.0484 204.99 0.0067 0.000 95 100 -0.35119 95 101 -0.16095 95 102 0.52266 95 103 -0.22981 95 104 0.10341 PT74662.600S Sun Dec 5 08:30:59 2021 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1.06423 1.07167 1.07540 1.08076 1.08699 1.09210 1.11224 1.12217 1.12976 1.13909 1.14351 1.15444 1.16029 1.17978 1.19356 1.19587 1.20026 1.20861 1.21538 1.22540 1.24141 1.25401 1.26549 1.27634 1.28033 1.29080 1.29489 1.30986 1.31328 1.31672 1.32246 1.34123 1.34621 1.36093 1.37593 1.38447 1.39861 1.41552 1.42586 1.44032 1.45453 1.45868 1.47318 1.48176 1.49186 1.49407 1.49797 1.50252 1.50957 1.51226 1.51505 1.52490 1.53516 1.54686 1.55651 1.55852 1.56238 1.56966 1.57462 1.58079 1.59255 1.59479 1.60351 1.61055 1.61939 1.62473 1.62539 1.63709 1.63772 1.64851 1.64984 1.66398 1.66624 1.66962 1.67333 1.68423 1.68759 1.69230 1.69651 1.70144 1.70438 1.71491 1.72088 1.72257 1.73193 1.73780 1.74160 1.74391 1.75991 1.76489 1.77013 1.77781 1.78148 1.78692 1.79192 1.79376 1.80061 1.80895 1.81906 1.82087 1.84048 1.84404 1.85044 1.85708 1.86829 1.87641 1.88654 1.89430 1.90130 1.90363 1.91020 1.91768 1.92691 1.93049 1.93208 1.95377 1.95889 1.96314 1.97287 1.97660 1.97792 1.98405 1.98889 2.00398 2.02153 2.04738 2.05055 2.06485 2.07665 2.08173 2.09105 2.09907 2.10233 2.12321 2.13442 2.13993 2.14755 2.17476 2.17906 2.18674 2.19158 2.20576 2.21229 2.22904 2.24389 2.24731 2.25677 2.27016 2.27352 2.28386 2.28821 2.29464 2.30976 2.32653 2.33320 2.34670 2.35074 2.36995 2.39373 2.39595 2.40367 2.40703 2.42445 2.42925 2.44041 2.44605 2.45669 2.46361 2.48027 2.49027 2.51036 2.52953 2.53181 2.53890 2.54167 2.54586 2.54866 2.56166 2.56457 2.57009 2.57809 2.58285 2.58767 2.59652 2.60007 2.61403 2.63087 2.63316 2.63832 2.63936 2.64904 2.65714 2.66937 2.67400 2.68348 2.68622 2.69708 2.70237 2.70552 2.72014 2.73078 2.73279 2.74820 2.75268 2.75999 2.76479 2.77307 2.77996 2.78764 2.79732 2.80518 2.81087 2.82258 2.82560 2.83569 2.84126 2.85567 2.86625 2.88146 2.88763 2.89494 2.90158 2.91294 2.91857 2.92244 2.93414 2.93903 2.94515 2.95173 2.95954 2.96496 2.98088 2.99195 2.99827 3.00067 3.03053 3.04038 3.06385 3.07292 3.08286 3.09078 3.11332 3.11999 3.13008 3.14246 3.17092 3.18238 3.19069 3.19479 3.21372 3.24587 3.25246 3.26714 3.28464 3.32071 3.34966 3.35811 3.40987 3.43646 3.45951 3.47020 3.48971 3.50284 3.54790 3.56233 3.59541 3.60848 3.63071 3.66706 3.68255 3.72490 3.76185 3.78781 3.79837 3.80349 3.81247 3.81806 3.83174 3.84368 3.84875 3.86181 3.87834 3.88577 3.89432 3.91184 3.95068 3.99039 4.00552 4.07385 4.08671 4.11794 4.12888 4.14019 4.15116 4.15421 4.20565 4.25018 4.31601 4.34271 4.34915 4.37851 4.50051 4.75061 4.77860 4.83742 4.84045 5.13570 5.15402 5.21403 5.26230 5.31909 5.49638 5.68390 5.81523 9.77668 23.56372 23.73260 23.79632 23.82399 23.90035 23.90449 23.91327 23.92771 23.94630 23.95240 23.96103 23.98043 23.99461 24.00853 24.02972 24.06884 24.09425 24.17300 24.17647 25.83123 26.12206 26.59044 35.51732 35.61109 35.67099 49.98680 50.04279 215.76842 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 45 46 47 48 49 Cl O O N N N C C 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 H H 0.335247 -0.021526 -0.325004 0.353179 0.056944 -0.225338 -0.321764 0.342396 -0.136596 -1.099619 -0.313743 -0.624569 -0.559630 0.647405 -0.168974 -1.697208 1.324498 0.239859 -0.030635 -0.564499 -0.460550 -0.575423 -0.648744 -0.665699 0.880991 0.192288 0.194770 0.188837 0.198634 0.177349 0.187765 0.174390 0.179540 0.176989 0.178630 0.180116 0.173605 0.163990 0.171157 0.162313 0.169916 0.172250 0.203405 0.184043 0.152398 0.157280 0.164665 0.177188 0.177485 -0.00000 1.7127 -5.4383 4.0963 7.0206 -178.3713 -171.5604 -159.3608 -14.5393 14.8468 2.8210 -8.6071 -1.7963 10.4034 -14.5393 14.8468 2.8210 175.3233 -81.6468 46.9387 -94.2474 -136.1120 34.6205 2.3654 -17.4343 7.6031 27.6218 -11896.7499 -3733.6787 -1474.4800 -200.1907 20.8859 -428.2696 117.9941 92.9776 -26.4850 -2748.7170 -2077.9661 -840.8384 -77.7162 37.6099 -58.0686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 PAULAPLA 2021-12-05T00:00:00.000 0 Electronic spectrum oxpoconazole CONF142 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7821905 RMSD=3.503e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0966531862 1.4023279545 -1.9555305576 0 2.9694028103 1.6499424632 -0.244780978 0 1.684160211 -1.2373389766 2.4452852005 0 2.3430661002 -0.4455180774 0.4116620879 0 1.5957627894 -2.6829107519 0.6648391986 0 1.7201895177 -4.8806683037 0.3992746184 0 2.612687474 0.9427074375 0.9416254416 0 2.7878027822 -0.5600849761 -1.0253199415 0 3.6257287581 0.7279677218 -1.1118651702 0 1.3786391949 1.6243669299 1.5400629947 0 3.7850780756 0.9347949645 1.9249338018 0 3.6616020688 -1.7806182542 -1.3158391453 0 1.6065687159 -0.4726276133 -1.9976627847 0 0.1047966981 1.5173387937 0.7047382452 0 1.879398545 -1.3867827878 1.2447746797 0 -1.0858322938 2.2268897036 1.3734375275 0 -2.356423467 2.0517609129 0.5773980187 0 0.4904873887 -3.0494138417 -0.0852444317 0 2.2877489957 -3.8299569802 0.9477316188 0 -2.7346138846 2.9825719319 -0.3962168262 0 -3.1556391469 0.9157817996 0.7526154146 0 0.5917304808 -4.4043515428 -0.2417251632 0 -3.8755952642 2.7950114957 -1.1756978987 0 -4.3000626319 0.7077395094 -0.0147772406 0 -4.6444319719 1.6543622274 -0.9738213001 0 4.6573434391 0.550753383 -0.7878972909 0 3.6325086972 1.1493779346 -2.1162009622 0 1.6545170129 2.6761363552 1.6699445839 0 1.2062056623 1.2137204432 2.5359721827 0 4.6768205632 0.5010563532 1.4688992886 0 3.537093465 0.3637803112 2.8188814029 0 4.0044574381 1.9654392574 2.2131689222 0 4.3982973899 -1.9388441067 -0.5254168231 0 4.1987528959 -1.6005677221 -2.2517946325 0 3.0735138207 -2.6888038659 -1.4454256001 0 1.0300156066 0.4385169764 -1.8348006619 0 1.9938451519 -0.4577954765 -3.0202337995 0 0.9444640859 -1.3316695729 -1.9073807034 0 0.2682322409 1.9477962527 -0.2872745782 0 -0.1553099499 0.4650366158 0.5551421589 0 -0.8594975922 3.292229585 1.4843543534 0 -1.2249402513 1.8210013725 2.3810087494 0 -0.2523074857 -2.3350470848 -0.3952316211 0 3.1929731044 -3.8175843994 1.5345965453 0 -2.1324451929 3.8720717252 -0.5513468479 0 -2.8836013355 0.1795315978 1.5022561605 0 -0.0828502512 -5.0613384347 -0.7690445319 0 -4.1599516123 3.5248577102 -1.9238480966 0 -4.9124338325 -0.1732232008 0.1334317331 Gaussian 16 5-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0967,1.4023,-1.9555;2.9694,1.6499,-.2448;1.6842,-1.2373,2.4453;2.3431,-.4455,.4117;1.5958,-2.6829,.6648;1.7202,-4.8807,.3993;2.6127,.9427,.9416;2.7878,-.5601,-1.0253;3.6257,.728,-1.1119;1.3786,1.6244,1.5401;3.7851,.9348,1.9249;3.6616,-1.7806,-1.3158;1.6066,-.4726,-1.9977;.1048,1.5173,.7047;1.8794,-1.3868,1.2448;-1.0858,2.2269,1.3734;-2.3564,2.0518,.5774;.4905,-3.0494,-.0852;2.2877,-3.83,.9477;-2.7346,2.9826,-.3962;-3.1556,.9158,.7526;.5917,-4.4044,-.2417;-3.8756,2.795,-1.1757;-4.3001,.7077,-.0148;-4.6444,1.6544,-.9738;4.6573,.5508,-.7879;3.6325,1.1494,-2.1162;1.6545,2.6761,1.6699;1.2062,1.2137,2.536;4.6768,.5011,1.4689;3.5371,.3638,2.8189;4.0045,1.9654,2.2132;4.3983,-1.9388,-.5254;4.1988,-1.6006,-2.2518;3.0735,-2.6888,-1.4454;1.03,.4385,-1.8348;1.9938,-.4578,-3.0202;.9445,-1.3317,-1.9074;.2682,1.9478,-.2873;-.1553,.465,.5551;-.8595,3.2922,1.4844;-1.2249,1.821,2.381;-.2523,-2.335,-.3952;3.193,-3.8176,1.5346;-2.1324,3.8721,-.5513;-2.8836,.1795,1.5023;-.0828,-5.0613,-.769;-4.16,3.5249,-1.9238;-4.9124,-.1732,.1334; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF142/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF142 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2382.9929565852 49 49 49 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 -0.0615299131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.229374 0.000000 9.320734 4.150265 0.000000 8.958069 2.283456 2.279640 0.000000 9.095536 4.635506 2.295099 2.372443 0.000000 10.301659 6.680136 4.178673 4.478692 2.217238 0.000000 9.190070 1.426530 2.806378 1.510208 3.775692 5.916283 0.000000 9.146033 2.350838 3.704295 1.508587 2.963779 4.672976 2.481517 0.000000 9.782190 1.425705 4.503936 2.311586 4.348739 6.113217 2.299824 1.539055 0.000000 8.255209 2.390994 3.016974 2.547122 4.400659 6.613134 1.531556 3.652227 3.589661 0.000000 10.626627 2.425783 3.066396 2.504926 4.412339 6.356966 1.530182 3.454449 3.048002 2.532703 0.000000 10.284158 3.659925 4.283863 2.550547 3.000818 4.039927 3.689562 1.528930 2.517121 4.996201 4.229814 0.000000 7.928232 3.071680 4.508946 2.519526 3.460402 5.018869 3.413922 1.532453 2.510592 4.118840 4.702500 2.529602 0.000000 6.748943 3.020784 3.621069 2.991413 4.457204 6.605853 2.583763 3.808847 4.039816 1.527055 3.920804 5.254533 3.676718 0.000000 9.035402 3.553672 1.225429 1.339792 1.448006 3.598257 2.460922 2.581077 3.616019 3.066754 3.079603 3.144535 3.379869 3.445979 0.000000 6.072088 4.404138 4.563178 4.452428 5.639078 7.703255 3.938862 5.341003 5.533742 2.542522 5.069460 6.769820 5.089276 1.538902 4.676299 0.000000 4.563640 5.403875 5.534754 5.324385 6.168025 8.044195 5.104383 5.987780 6.355485 3.880732 6.386040 7.381606 5.358058 2.521790 5.496468 1.509553 0.000000 8.167398 5.315489 3.333474 3.234074 1.385129 2.258411 4.636295 3.515417 5.015207 5.027391 5.546987 3.630451 3.397471 4.650598 2.542119 5.696658 5.879284 0.000000 10.300677 5.649428 3.054285 3.427077 1.369156 1.314124 4.783717 3.851629 5.177529 5.561204 5.089183 3.348285 4.517855 5.780822 2.494812 6.946054 7.503339 2.215048 0.000000 4.028888 5.859577 6.738497 6.179588 7.209417 9.072410 5.877457 6.591151 6.785967 4.744760 7.217168 8.027781 5.774851 3.379536 6.563019 2.534011 1.399058 6.847104 8.569765 0.000000 4.027449 6.248994 5.561000 5.674958 5.961050 7.582703 5.771485 6.376813 7.035518 4.656377 7.039052 7.617339 5.671890 3.315811 5.558384 2.527553 1.399963 5.451516 7.224305 2.401812 0.000000 9.021593 6.504445 4.294578 4.377951 2.189360 1.382454 5.837433 4.496125 6.025196 6.335569 6.587744 4.178733 4.423988 6.016587 3.601873 7.028252 7.144506 1.367696 2.149701 8.102782 6.582956 0.000000 2.735106 7.002270 7.764164 7.189749 7.958076 9.628572 7.071909 7.461914 7.781170 6.029324 8.471142 8.818468 6.434844 4.583886 7.514389 3.821470 2.435908 7.376251 9.294405 1.394492 2.787155 8.524091 0.000000 2.734358 7.333879 6.756194 6.755961 6.835140 8.224669 6.982552 7.270929 8.001386 5.958640 8.317664 8.442321 6.341403 4.536071 6.645242 3.816574 2.436144 6.088558 8.057070 2.787649 1.393513 7.079168 2.425822 0.000000 1.770938 7.648660 7.752632 7.426587 7.774135 9.224989 7.539308 7.755291 8.323030 6.526707 8.942997 8.994791 6.681867 5.038999 7.532005 4.301284 2.792703 7.020148 9.045731 2.396909 2.396370 8.041230 1.390304 1.390845 0.000000 10.850668 2.086225 4.742422 2.790588 4.684048 6.287813 2.706565 2.187582 1.095714 4.161964 2.875376 2.589501 3.437742 4.887528 3.950035 6.361200 7.301368 5.551361 5.274278 7.791546 7.971770 6.432774 8.831655 8.992079 9.368860 0.000000 9.733776 2.047556 5.504510 3.255218 5.154508 6.807793 3.230023 2.196773 1.089185 4.321320 4.049703 3.037483 2.597958 4.531870 4.560884 5.966687 6.628505 5.623783 5.999153 6.845378 7.373169 6.603325 7.743661 8.218072 8.370650 1.781300 0.000000 8.651433 2.539325 3.989652 3.435419 5.452804 7.663172 2.110288 4.361412 3.926767 1.095078 2.763436 5.727648 4.834083 2.162422 4.091290 2.792714 4.203706 6.100621 6.576612 4.860802 5.203647 7.410621 6.220446 6.493835 6.907263 4.424388 4.536336 0.000000 8.575600 3.321407 2.498871 2.925443 4.340118 6.478521 2.143264 4.281429 4.404176 1.090962 2.664911 5.461821 4.853649 2.158403 2.980436 2.762506 4.150982 5.055427 5.397307 5.220788 4.721739 6.297294 6.488580 6.089444 6.836869 4.837146 5.247266 1.757739 0.000000 11.340491 2.678043 3.596021 2.731330 4.503007 6.232874 2.175711 3.303867 2.795823 3.484952 1.091468 3.740518 4.731972 4.745543 3.382268 6.016293 7.257133 5.704962 4.973626 8.035293 7.876070 6.608875 9.241209 9.101013 9.704780 2.257428 3.789967 3.729036 3.700230 0.000000 10.801975 3.370833 2.477200 2.806309 4.206066 6.054740 2.171123 4.024034 3.948577 2.807736 1.089356 4.659384 5.256006 4.192965 2.879277 5.189598 6.527409 5.419008 4.759149 7.518593 7.026153 6.385731 8.764445 8.340800 9.109750 3.781372 4.998130 3.195488 2.497093 1.772082 0.000000 10.942010 2.685590 3.961748 3.437785 5.459514 7.441591 2.144721 4.283262 3.568000 2.732091 1.092444 5.157945 5.424495 4.205177 4.085469 5.165710 6.568410 6.540599 6.175357 7.297845 7.382546 7.632001 8.617879 8.689684 9.222633 3.381419 4.421283 2.514439 2.915390 1.774944 1.775001 0.000000 11.106424 3.872969 4.084571 2.707788 3.134413 4.084317 3.693772 2.178204 2.837723 5.106958 3.825971 1.092027 3.480093 5.647356 3.127811 7.143855 7.922587 4.086330 3.193883 8.666917 8.175831 4.544135 9.554557 9.106406 9.740798 2.516763 3.557266 5.800516 5.431410 3.163540 4.150672 4.785226 0.000000 10.728492 4.013131 5.340194 3.445535 4.056326 4.891881 4.379701 2.139538 2.655160 5.721139 4.903494 1.094058 2.838354 5.934889 4.201322 7.464488 8.019612 4.532585 4.342704 8.515862 8.333401 4.991212 9.256036 9.086385 9.509453 2.642250 2.810911 6.335880 6.308587 4.299876 5.477975 5.717522 1.770488 0.000000 10.054329 4.503011 4.378891 3.002442 2.576238 3.168387 4.370154 2.188507 3.477144 5.512639 4.999611 1.089698 2.714467 5.579258 3.218439 7.029238 7.486587 2.941455 2.765295 8.185334 7.525076 3.248268 8.856359 8.243354 8.868607 3.665459 3.936249 6.364092 5.879461 4.608589 5.264740 5.992825 1.778738 1.760867 0.000000 7.192560 2.785128 4.642794 2.748129 4.038760 5.810436 3.235367 2.177678 2.710008 3.594090 4.687458 3.481254 1.090469 2.910179 3.679260 4.238854 4.459734 3.939251 5.248262 4.765939 4.943906 5.116968 5.482016 5.638679 5.866764 3.777051 2.712467 4.204781 4.442481 4.921131 5.286566 5.250224 4.325697 3.791127 3.756013 0.000000 8.369577 3.619034 5.529511 3.449640 4.323120 5.597297 4.247435 2.149538 2.776860 5.050761 5.440819 2.726946 1.093551 4.620073 4.366510 5.999691 6.177837 4.194131 5.215611 6.409362 6.529800 5.026066 6.959411 7.071387 7.260560 3.618663 2.466881 5.651057 5.855405 5.316961 6.095233 6.107629 3.768157 2.599624 2.936512 1.771326 0.000000 7.553436 3.969210 4.416078 2.849441 2.977643 4.303231 4.009064 2.184324 3.473346 4.561965 5.281343 2.816792 1.088341 3.955383 3.288347 5.248735 5.340186 2.544980 4.024614 5.867871 5.379355 3.512863 6.387318 5.936851 6.404973 4.310711 3.663985 5.418850 5.127466 5.356177 5.651003 6.100280 3.769277 3.283492 2.566723 1.773738 1.761618 0.000000 6.602453 2.717875 4.429088 3.243671 4.910428 7.014803 2.831408 3.630760 3.666158 2.162585 4.276475 5.145287 3.251926 1.093661 4.007799 2.160868 2.765372 5.006228 6.243887 3.178005 3.724154 6.360543 4.321849 4.741446 4.969076 4.633212 3.911624 2.506586 3.064210 4.961134 4.779411 4.495766 5.676277 5.647939 5.541568 2.291959 4.029104 3.719802 0.000000 6.517787 3.436235 3.139168 2.663002 3.603868 5.667306 2.835374 3.494374 4.140568 2.160351 4.198054 4.807531 3.240408 1.094246 2.836347 2.153974 2.713501 3.630222 4.956777 3.727717 3.040418 4.990392 4.718592 4.190786 4.889217 4.997273 4.685293 3.067119 2.517527 4.917899 4.332276 4.722703 5.261330 5.577049 4.937032 2.667869 4.272447 3.240629 1.757165 0.000000 6.544642 4.510820 5.283046 5.037642 6.511698 8.638776 4.227396 5.868696 5.782132 2.791796 5.227207 7.349504 5.690349 2.165156 5.426980 1.094751 2.145255 6.671022 7.805041 2.673667 3.384555 8.020148 4.052154 4.556805 4.801142 6.566152 6.142795 2.595050 3.113395 6.200138 5.448559 5.094075 7.684251 7.967696 7.734659 4.767675 6.518862 6.011538 2.493581 3.058159 0.000000 6.535629 4.951419 4.221427 4.663272 5.584517 7.583761 4.191731 5.777089 6.076502 2.743079 5.108194 7.107506 5.696573 2.161086 4.606281 1.095124 2.141615 5.722416 6.806365 3.367691 2.683037 6.995287 4.541457 4.054075 4.793285 6.801232 6.653629 3.086769 2.510632 6.115961 4.999219 5.234084 7.362374 7.911160 7.311406 4.976860 6.687818 5.747689 3.060290 2.513272 1.761264 0.000000 7.110477 5.126616 3.608796 3.310191 2.158732 3.316952 4.554016 3.576279 4.993475 4.699182 5.689949 4.058768 3.080879 4.022230 2.851841 4.963287 4.961592 1.076177 3.238857 5.868468 4.507192 2.240086 6.328890 5.078151 5.961620 5.708476 5.494975 5.745685 4.828350 5.984544 5.654534 6.589232 4.669267 4.878342 3.505587 3.377776 3.931909 2.173850 4.315711 2.958562 5.963872 5.091784 0.000000 11.212744 5.754131 3.124666 3.654334 2.143605 2.142007 4.832052 4.162768 5.277602 5.736434 4.805004 3.534661 5.116861 6.219880 2.778178 7.407416 8.133956 3.243054 1.078886 9.225316 7.957457 3.204072 10.051705 8.889584 9.882271 5.159528 6.179986 6.674846 5.501275 4.566922 4.387666 5.878974 3.037454 4.501501 3.188879 5.843426 5.785548 4.804453 6.716617 5.523692 8.183795 7.213045 4.218070 0.000000 4.877121 5.573212 7.046443 6.292787 7.638484 9.610251 5.772904 6.639089 6.584538 4.664106 7.055256 8.130703 5.911723 3.482495 6.853940 2.739857 2.153547 7.416467 9.005920 1.085303 3.389232 8.718726 2.142066 3.872915 3.377395 7.562297 6.564794 4.550327 5.267348 7.862012 7.470624 6.995668 8.741740 8.539635 8.422973 4.841251 6.470659 6.195573 3.088013 4.091610 2.469958 3.691770 6.487497 9.583426 0.000000 4.875984 6.282667 4.874553 5.375699 5.381407 6.929436 5.577269 6.253039 7.036035 4.500630 6.724609 7.390774 5.730303 3.369909 5.020538 2.727681 2.153723 4.932618 6.567066 3.388721 1.085371 6.010939 3.872496 2.141671 3.377367 7.889769 7.516217 5.182246 4.343344 7.567329 6.556887 7.151239 7.850161 8.211053 7.239019 5.149701 6.681960 5.344477 4.032770 2.902088 3.712978 2.493549 4.104543 7.273427 4.291430 0.000000 8.908005 7.391373 5.298794 5.346488 3.245101 2.156053 6.800065 5.344868 6.883833 7.222644 7.627057 5.008296 5.041816 6.744349 4.626905 7.662537 7.588032 2.200941 3.175431 8.477933 6.890823 1.079239 8.733414 7.185824 8.120997 7.346112 7.361503 8.296724 7.208409 7.655266 7.443730 8.658827 5.467176 5.701544 4.006126 5.711630 5.529297 4.032569 7.034439 5.683269 8.686949 7.654659 2.757012 4.193412 9.168100 6.361583 0.000000 2.873491 7.560573 8.713294 7.969174 8.852454 10.517881 7.794041 8.109587 8.312565 6.803421 9.200274 9.470715 7.016986 5.397006 8.404649 4.691164 3.417449 8.260030 10.193729 2.158546 3.870320 9.395764 1.083173 3.405927 2.153143 9.374453 8.148763 6.887940 7.350306 9.936934 9.577599 9.284626 10.249452 9.810478 9.547853 6.038972 7.411667 7.045650 4.977380 5.616498 4.750048 5.481716 7.207277 10.951612 2.472873 4.955650 9.574920 0.000000 2.872020 8.098786 7.070506 7.265937 6.995538 8.137715 7.650224 7.796538 8.675433 6.692349 8.948961 8.842974 6.865027 5.325128 6.988333 4.684126 3.417726 6.124692 8.116491 3.870720 2.157695 6.952626 3.405770 1.083079 2.153579 9.641246 8.934549 7.321514 6.718152 9.705253 8.882259 9.402666 9.499538 9.525772 8.520346 6.289743 7.597584 6.309530 5.613824 4.818241 5.500968 4.756695 5.164276 8.996791 4.955973 2.472707 6.930585 4.298189 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4321,1.4342,.797;1.8795,-2.5715,1.0295;2.306,.0677,-2.145;2.2723,-.5465,.0501;2.5545,1.7243,-.5762;3.528,3.7155,-.5136;2.0246,-2.0014,-.2701;2.5061,-.3614,1.5289;2.7193,-1.8356,1.916;.7235,-2.2505,-1.0387;3.229,-2.6169,-.9857;3.7496,.4605,1.8691;1.2627,.1834,2.24;-.5031,-1.5178,-.4996;2.3646,.3387,-.9514;-1.7661,-1.8212,-1.3248;-2.956,-1.0349,-.8302;1.5987,2.6125,-.1114;3.6895,2.4489,-.8242;-3.8226,-1.5628,.1331;-3.1836,.271,-1.2803;2.222,3.8294,-.0748;-4.8883,-.8179,.6371;-4.2422,1.0336,-.7908;-5.0826,.4759,.1669;3.7685,-2.1279,1.7959;2.4035,-2.0441,2.9373;.5599,-3.3326,-1.0021;.8846,-1.9867,-2.085;4.1416,-2.4861,-.4014;3.3727,-2.1608,-1.9645;3.0468,-3.686,-1.1171;4.5949,.1825,1.236;4.0202,.2552,2.9091;3.5734,1.5324,1.7822;.3946,-.4497,2.0543;1.4533,.2006,3.3167;1.0324,1.2006,1.9288;-.6798,-1.7968,.543;-.328,-.4378,-.5138;-1.9827,-2.8933,-1.2787;-1.5753,-1.5765,-2.3751;.5913,2.3045,.1088;4.5863,1.9871,-1.2071;-3.6683,-2.5731,.4981;-2.5256,.7026,-2.0279;1.8059,4.7765,.2329;-5.5545,-1.2392,1.3801;-4.4102,2.0414,-1.1503; 0.2961454 0.1069603 0.0922489 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= 1199 RedAO= T EigKep= 1.14D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.50D-07 NBFU= 1197 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= 1322 1322 1322 1322 1322 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78857753818 -1513.85667147250 -0.068093934316 -1513.85660648359 0.000064988907 -1513.85698681386 -0.000380330269 -1513.85703712018 -0.000050306318 -1513.85704206910 -0.000004948923 -1513.85704271148 -0.000000642378 -1513.85704275603 -0.000000044548 -1513.85704276300 -0.000000006968 -1513.85704276299 0.000000000004 -1513.85704276294 0.000000000049 -1513.85704276307 -0.000000000128 -1513.85704276 12 1.507764603811e+03 -8.309997367122e+03 2.905447149783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT62452.800S Sun Dec 5 09:17:54 2021 -101.55396 -19.14198 -19.11383 -14.38039 -14.36260 -14.30720 -10.32506 -10.27412 -10.23548 -10.23415 -10.23101 -10.22001 -10.20516 -10.18957 -10.18546 -10.18434 -10.18428 -10.17900 -10.17879 -10.16693 -10.16436 -10.16295 -10.16251 -10.15755 -10.15681 -9.46863 -7.23232 -7.22395 -7.22365 -1.08483 -1.06514 -1.01813 -0.94209 -0.89113 -0.88450 -0.84382 -0.82684 -0.79358 -0.76598 -0.75764 -0.75493 -0.73207 -0.69737 -0.69215 -0.68080 -0.66847 -0.62671 -0.62087 -0.60960 -0.60554 -0.58144 -0.57923 -0.56945 -0.52823 -0.51118 -0.50278 -0.48781 -0.48593 -0.46994 -0.46543 -0.46101 -0.45791 -0.45086 -0.44709 -0.44578 -0.44149 -0.43088 -0.42926 -0.42339 -0.41795 -0.41440 -0.40643 -0.40012 -0.39816 -0.39291 -0.38781 -0.38027 -0.37715 -0.37228 -0.36494 -0.36054 -0.35373 -0.34659 -0.33643 -0.33273 -0.33026 -0.32603 -0.31865 -0.31138 -0.29251 -0.28336 -0.27941 -0.26749 -0.26675 -0.24431 -0.24327 -0.02512 -0.02251 -0.01477 -0.00042 0.00443 0.00689 0.00967 0.01560 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0.34779 0.35043 0.35698 0.35924 0.36116 0.36361 0.36547 0.37078 0.37377 0.37621 0.38023 0.38531 0.38800 0.39158 0.39651 0.39774 0.39998 0.40533 0.40827 0.41732 0.41962 0.42244 0.42317 0.43009 0.43075 0.43261 0.43640 0.43928 0.44184 0.44432 0.44550 0.44862 0.45365 0.45782 0.46117 0.46279 0.46731 0.47488 0.47750 0.47828 0.48096 0.48272 0.48499 0.48859 0.49553 0.49658 0.50024 0.50743 0.50920 0.51211 0.51657 0.52161 0.52417 0.52550 0.52872 0.53261 0.53349 0.53955 0.54248 0.54627 0.55279 0.55564 0.55929 0.55995 0.56458 0.56610 0.56914 0.57057 0.57251 0.57667 0.57920 0.58274 0.58520 0.58907 0.59116 0.59203 0.59520 0.59589 0.60035 0.60641 0.60798 0.60860 0.61402 0.61635 0.61918 0.62588 0.62650 0.63149 0.63514 0.63757 0.63875 0.64081 0.64482 0.64584 0.64892 0.65623 0.65748 0.66316 0.66568 0.66725 0.67079 0.67884 0.68128 0.68487 0.68787 0.69060 0.69208 0.69599 0.70140 0.70298 0.71273 0.71439 0.71571 0.72094 0.72529 0.73129 0.73815 0.74116 0.74244 0.74550 0.75234 0.75420 0.75918 0.76076 0.76673 0.77197 0.77643 0.77712 0.78208 0.78411 0.79197 0.79610 0.80203 0.80456 0.80761 0.81509 0.81773 0.81845 0.82792 0.82853 0.83338 0.83816 0.83999 0.84318 0.84572 0.84939 0.85262 0.85737 0.86672 0.86988 0.87149 0.88021 0.88279 0.88376 0.88528 0.89063 0.89940 0.90591 0.91650 0.91879 0.92444 0.92610 0.93611 0.93847 0.94858 0.95068 0.96077 0.96736 0.97133 0.97699 0.97979 0.98577 0.98879 0.99675 0.99734 1.00950 1.01133 1.01624 1.02017 1.02886 1.03245 1.03847 1.04335 1.04757 1.05157 1.05489 1.05988 1.06892 1.07007 1.07061 1.07571 1.07932 1.08250 1.08945 1.09244 1.09739 1.10335 1.10561 1.10781 1.11140 1.11393 1.11879 1.12813 1.13153 1.13751 1.13829 1.14882 1.15059 1.15207 1.15679 1.15748 1.16027 1.16249 1.16502 1.17332 1.17755 1.18333 1.18807 1.19170 1.19440 1.19757 1.19937 1.20701 1.21106 1.21695 1.21934 1.22405 1.22448 1.23171 1.23585 1.23717 1.24164 1.24586 1.24904 1.25275 1.25584 1.25739 1.26844 1.26951 1.27828 1.27950 1.28206 1.28617 1.28964 1.29548 1.29690 1.29963 1.30189 1.30723 1.31501 1.31913 1.32228 1.32500 1.32679 1.33344 1.33596 1.34042 1.34592 1.34993 1.35129 1.35472 1.36200 1.36748 1.37074 1.37090 1.37258 1.38578 1.38807 1.39537 1.40120 1.40598 1.40692 1.41291 1.41588 1.41973 1.42349 1.42792 1.43289 1.43638 1.44052 1.44373 1.45151 1.45480 1.45861 1.46880 1.47025 1.47613 1.48032 1.48689 1.48810 1.49521 1.50352 1.50463 1.50596 1.50857 1.51391 1.51752 1.52460 1.53241 1.53586 1.53784 1.54325 1.54521 1.55517 1.55962 1.56222 1.56841 1.57172 1.58099 1.58651 1.59257 1.59827 1.60194 1.60437 1.61127 1.62187 1.62736 1.62891 1.63486 1.64382 1.64776 1.65004 1.65219 1.66140 1.66392 1.67482 1.67541 1.67937 1.68373 1.69395 1.69921 1.70005 1.71036 1.71761 1.72098 1.73179 1.73971 1.74967 1.75570 1.76779 1.77070 1.77836 1.78963 1.79565 1.80112 1.81600 1.81997 1.82796 1.83152 1.83898 1.84199 1.84859 1.85379 1.87257 1.87945 1.88798 1.89304 1.89931 1.90594 1.90831 1.91247 1.92277 1.92457 1.93094 1.93880 1.94314 1.94615 1.95712 1.96405 1.97125 1.98193 1.98905 1.99314 1.99841 2.00397 2.01190 2.01671 2.02869 2.03224 2.03441 2.04356 2.05120 2.06163 2.06631 2.06992 2.07851 2.08040 2.09904 2.10366 2.10605 2.10967 2.11658 2.11868 2.12605 2.13562 2.14830 2.15157 2.16316 2.16901 2.17471 2.17935 2.18299 2.20099 2.20499 2.20830 2.21387 2.21519 2.23497 2.24387 2.24653 2.25387 2.26109 2.27128 2.27270 2.27850 2.29012 2.30414 2.30774 2.31971 2.33435 2.34001 2.35562 2.36428 2.38248 2.38416 2.39164 2.39865 2.40561 2.40940 2.42123 2.43050 2.43627 2.44131 2.44901 2.45480 2.47632 2.49252 2.49326 2.49572 2.51755 2.51863 2.53805 2.54797 2.56113 2.56589 2.56977 2.59638 2.60577 2.61025 2.63875 2.65375 2.65775 2.66042 2.67145 2.68420 2.69278 2.70526 2.71382 2.72417 2.73677 2.75780 2.76983 2.78489 2.79010 2.79374 2.80043 2.81269 2.81622 2.82378 2.83226 2.84049 2.84354 2.85375 2.86559 2.87171 2.87413 2.88577 2.88792 2.89771 2.89930 2.90580 2.90941 2.91152 2.91254 2.91833 2.93147 2.94114 2.94753 2.95285 2.95880 2.96421 2.96902 2.97114 2.97573 2.98863 2.99407 2.99672 3.00356 3.01526 3.01840 3.02751 3.03283 3.03794 3.04694 3.05386 3.05696 3.06220 3.07378 3.07862 3.08686 3.09747 3.10150 3.10613 3.11489 3.12086 3.12926 3.13605 3.14841 3.15320 3.15641 3.16124 3.16382 3.17120 3.17822 3.18016 3.18396 3.19369 3.20806 3.21113 3.21802 3.21994 3.22141 3.23550 3.23953 3.24311 3.24491 3.25776 3.26630 3.26909 3.27167 3.28056 3.28502 3.29196 3.29477 3.29968 3.30215 3.31745 3.32163 3.32556 3.33182 3.33864 3.34309 3.35319 3.35697 3.36872 3.37363 3.38121 3.38762 3.39200 3.40011 3.40334 3.40963 3.41013 3.42088 3.42266 3.43831 3.44775 3.44838 3.45037 3.45558 3.46994 3.48011 3.48600 3.49320 3.49477 3.50361 3.51400 3.51833 3.53518 3.54375 3.55257 3.55634 3.56544 3.58020 3.58255 3.58607 3.60357 3.60551 3.61666 3.61944 3.62779 3.63571 3.64236 3.64584 3.66059 3.66620 3.67373 3.70035 3.70843 3.71264 3.72405 3.72629 3.73863 3.74666 3.77094 3.77242 3.78288 3.79185 3.79366 3.79770 3.79863 3.80382 3.81801 3.82702 3.83578 3.84918 3.85385 3.85524 3.86447 3.87842 3.88638 3.89827 3.91281 3.92984 3.94141 3.95122 3.95953 3.96539 3.97392 3.97614 3.98988 3.99828 4.00346 4.01163 4.01276 4.02202 4.02794 4.03346 4.03813 4.06075 4.07281 4.07923 4.09075 4.11729 4.11883 4.12883 4.13853 4.15634 4.16473 4.17136 4.18279 4.19396 4.20029 4.20260 4.20970 4.21437 4.23875 4.24370 4.25375 4.25941 4.27449 4.27885 4.28148 4.29620 4.30783 4.31047 4.32765 4.33391 4.34696 4.35543 4.36154 4.36591 4.37084 4.38194 4.38606 4.39281 4.39514 4.39807 4.40351 4.41323 4.41786 4.41964 4.43733 4.44034 4.44200 4.44466 4.45284 4.45740 4.47075 4.47297 4.49118 4.49550 4.50067 4.50970 4.51482 4.53059 4.53333 4.55208 4.55381 4.56272 4.56782 4.57060 4.58176 4.59113 4.59374 4.61102 4.61151 4.62031 4.62660 4.63688 4.64293 4.65154 4.65358 4.67661 4.68053 4.68777 4.70378 4.70416 4.71017 4.71538 4.71938 4.74258 4.74702 4.75351 4.77030 4.78279 4.78713 4.80333 4.80432 4.81820 4.83017 4.83428 4.84120 4.84474 4.85016 4.86164 4.87987 4.91802 4.92629 4.93978 4.94538 4.96017 4.96231 4.96910 4.98352 5.00627 5.01016 5.04270 5.05682 5.08561 5.10552 5.12071 5.14481 5.15724 5.18235 5.19409 5.20905 5.23256 5.26409 5.26891 5.28704 5.32002 5.34834 5.37115 5.40772 5.41370 5.42390 5.44026 5.48379 5.49067 5.52411 5.52957 5.53795 5.56111 5.57224 5.59157 5.59546 5.61523 5.64170 5.66448 5.68084 5.69513 5.72234 5.73699 5.75719 5.79938 5.80219 5.82149 5.82723 5.84178 5.84510 5.85115 5.85701 5.86453 5.88384 5.89841 5.90132 5.90336 5.93129 5.93632 5.95006 5.95592 6.00640 6.01933 6.02671 6.04785 6.07621 6.11927 6.18353 6.19830 6.30169 6.32157 6.45825 6.49780 6.56715 6.58840 6.66079 6.85769 7.03949 7.08723 7.12067 7.13729 7.14562 7.18708 7.18793 7.21889 7.23248 7.25787 7.26012 7.27073 7.28163 7.29463 7.30638 7.31329 7.32273 7.33331 7.33489 7.35213 7.36384 7.37298 7.38133 7.38352 7.39800 7.40191 7.40538 7.41913 7.42541 7.43607 7.44163 7.45788 7.46365 7.47259 7.47892 7.54043 7.55060 7.56818 7.59515 7.60618 7.61688 7.63048 7.63313 7.64800 7.66300 7.69064 7.70862 7.73047 7.74175 7.79554 7.81784 7.83103 7.83376 7.84235 7.84674 7.86339 7.88426 7.89475 7.90359 7.93934 7.94602 7.95375 7.97223 8.01142 8.02984 8.04166 8.04468 8.05840 8.08207 8.12952 8.15027 8.15973 8.17520 8.19373 8.23079 8.24620 8.28413 8.28959 8.30624 8.31427 8.34324 8.38040 8.40004 8.41937 8.45617 8.46815 8.47222 8.49640 8.51651 8.61820 8.68431 8.71536 8.84705 8.86885 8.87898 9.37222 10.02145 10.44061 10.53555 10.59501 10.63243 10.65168 10.68678 10.69023 10.80132 10.99079 11.08749 11.09324 11.18012 11.46152 11.50758 11.92403 14.46621 14.48951 14.52892 14.58117 14.63414 14.69036 14.86914 14.94641 15.12831 15.18510 23.99201 24.30500 24.32825 24.41861 24.45085 24.46338 24.51878 24.53156 24.54115 24.54815 24.56896 24.95848 24.96173 25.05402 25.27799 25.36240 25.40050 25.56100 25.78330 26.03077 27.04855 28.08325 36.18495 36.27202 36.34206 50.35574 50.49843 216.03288 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 45 46 47 48 49 Cl O O N N N C C 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 H H -0.357105 -0.745313 -0.785925 0.291477 -0.621946 -0.976971 0.245378 -0.606543 0.287574 -0.228322 -0.210426 -0.368073 -0.421693 -0.608746 1.051660 -0.331814 0.803192 0.231226 0.426608 -0.361563 -0.210332 -0.254540 -0.985139 -0.899474 1.381483 0.175411 0.165018 0.161413 0.193902 0.164940 0.189571 0.160075 0.169916 0.164226 0.182450 0.206027 0.164999 0.208609 0.185865 0.180653 0.138703 0.150660 0.253626 0.216266 0.146868 0.156241 0.191924 0.163739 0.164224 -0.00000 1.7062 -5.4556 4.0380 6.9986 -178.1844 -170.9370 -159.1012 -14.0887 14.8315 2.6494 -8.7769 -1.5294 10.3063 -14.0887 14.8315 2.6494 174.9237 -81.2543 45.7668 -92.0862 -134.7943 32.5846 1.8222 -17.2548 7.7141 26.8248 -11880.3922 -3721.5633 -1474.0061 -186.6931 27.3692 -421.8388 113.5834 90.0416 -26.2848 -2741.3259 -2075.3044 -839.2990 -77.7208 38.0511 -56.7130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 PAULAPLA 2021-12-05T00:00:00.000 0 Single Point oxpoconazole CONF142 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8570428 RMSD=3.094e-09 Dipole=1.756405,1.8307501,-1.0700194 Quadrupole=5.9003872,-11.0091697,5.1087825,8.6893425,-8.8934544,6.3896325 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0966531862 1.4023279545 -1.9555305576 0 2.9694028103 1.6499424632 -0.244780978 0 1.684160211 -1.2373389766 2.4452852005 0 2.3430661002 -0.4455180774 0.4116620879 0 1.5957627894 -2.6829107519 0.6648391986 0 1.7201895177 -4.8806683037 0.3992746184 0 2.612687474 0.9427074375 0.9416254416 0 2.7878027822 -0.5600849761 -1.0253199415 0 3.6257287581 0.7279677218 -1.1118651702 0 1.3786391949 1.6243669299 1.5400629947 0 3.7850780756 0.9347949645 1.9249338018 0 3.6616020688 -1.7806182542 -1.3158391453 0 1.6065687159 -0.4726276133 -1.9976627847 0 0.1047966981 1.5173387937 0.7047382452 0 1.879398545 -1.3867827878 1.2447746797 0 -1.0858322938 2.2268897036 1.3734375275 0 -2.356423467 2.0517609129 0.5773980187 0 0.4904873887 -3.0494138417 -0.0852444317 0 2.2877489957 -3.8299569802 0.9477316188 0 -2.7346138846 2.9825719319 -0.3962168262 0 -3.1556391469 0.9157817996 0.7526154146 0 0.5917304808 -4.4043515428 -0.2417251632 0 -3.8755952642 2.7950114957 -1.1756978987 0 -4.3000626319 0.7077395094 -0.0147772406 0 -4.6444319719 1.6543622274 -0.9738213001 0 4.6573434391 0.550753383 -0.7878972909 0 3.6325086972 1.1493779346 -2.1162009622 0 1.6545170129 2.6761363552 1.6699445839 0 1.2062056623 1.2137204432 2.5359721827 0 4.6768205632 0.5010563532 1.4688992886 0 3.537093465 0.3637803112 2.8188814029 0 4.0044574381 1.9654392574 2.2131689222 0 4.3982973899 -1.9388441067 -0.5254168231 0 4.1987528959 -1.6005677221 -2.2517946325 0 3.0735138207 -2.6888038659 -1.4454256001 0 1.0300156066 0.4385169764 -1.8348006619 0 1.9938451519 -0.4577954765 -3.0202337995 0 0.9444640859 -1.3316695729 -1.9073807034 0 0.2682322409 1.9477962527 -0.2872745782 0 -0.1553099499 0.4650366158 0.5551421589 0 -0.8594975922 3.292229585 1.4843543534 0 -1.2249402513 1.8210013725 2.3810087494 0 -0.2523074857 -2.3350470848 -0.3952316211 0 3.1929731044 -3.8175843994 1.5345965453 0 -2.1324451929 3.8720717252 -0.5513468479 0 -2.8836013355 0.1795315978 1.5022561605 0 -0.0828502512 -5.0613384347 -0.7690445319 0 -4.1599516123 3.5248577102 -1.9238480966 0 -4.9124338325 -0.1732232008 0.1334317331