Gaussian 16 GINC-DEPAZ02 APULGAR Optimization cinmethylin CONF31 water EM64L-G16RevC.01 18-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 596 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C18H26O2)] C1[X(C18H26O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 248.19139999999987 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5338,-.0399,-.7733;-.3697,-.3031,-1.2508;2.4037,1.0264,.1726;1.6623,-.9821,-.1468;.3475,-.1897,-.0398;.8778,1.2345,.2204;2.8187,.3368,1.4834;2.2491,-1.0778,1.2739;3.2473,2.2272,-.2282;1.6095,-2.287,-.8985;2.9845,2.7057,-1.6527;3.0472,3.3705,.7617;-1.6349,.3281,-1.2487;-2.5911,-.2307,-.2276;-3.0602,-1.5505,-.3085;-3.0061,.5812,.8229;-3.9417,-2.0038,.6696;-2.6372,-2.4752,-1.4126;-3.8834,.1167,1.793;-4.3515,-1.1851,1.7139;-.2588,-.565,.7916;.5486,1.9202,-.5634;.5427,1.6458,1.1723;2.4156,.8372,2.3632;3.9062,.3213,1.5816;3.0339,-1.8351,1.3052;1.4973,-1.3592,2.0118;4.2957,1.912,-.1682;.9108,-2.9692,-.4125;1.2933,-2.1645,-1.9337;2.5888,-2.7676,-.8988;3.6583,3.5279,-1.899;3.1478,1.9222,-2.3925;1.9658,3.0777,-1.7779;3.2695,3.0731,1.7874;2.0214,3.7439,.7371;3.703,4.2069,.5161;-2.0314,.1965,-2.2583;-1.5343,1.4088,-1.0897;-2.6317,1.597,.8799;-4.3162,-3.0189,.6115;-2.727,-2.0072,-2.3941;-1.5979,-2.7885,-1.304;-3.2491,-3.3759,-1.4185;-4.1934,.765,2.6022;-5.0361,-1.5662,2.4608; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4426681/Gau-13644.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4426681/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/cinmethylin #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization cinmethylin CONF31 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4313 1.4282 1.412 1.414 1.5407 1.5382 1.5213 1.5388 1.5401 1.5069 1.5418 1.0953 1.0922 1.0898 1.5392 1.0894 1.0921 1.091 1.0903 1.5255 1.5255 1.0964 1.0907 1.0893 1.0909 1.0912 1.0899 1.0917 1.0909 1.0919 1.0908 1.5064 1.0927 1.0969 1.403 1.3911 1.3926 1.5009 1.388 1.0841 1.3888 1.0836 1.0911 1.0909 1.089 1.3856 1.0822 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.4017 114.6654 102.1901 101.8089 111.3162 107.5341 116.7951 115.3902 102.2503 102.3032 111.9534 107.0595 116.7897 114.8174 109.4448 113.1812 110.0201 101.1582 110.4441 112.2608 102.1621 111.1619 112.4956 110.8036 112.9725 107.2868 101.313 112.4815 110.5873 113.2769 111.5759 107.5989 102.0919 110.0991 112.1863 111.582 113.5907 107.2988 113.4557 110.3583 106.7969 110.3797 107.8176 107.7819 109.9806 112.7573 110.4957 107.9361 107.4332 108.0556 109.9207 112.494 112.0105 107.2107 107.069 107.8739 112.2774 111.4034 110.4709 107.807 107.3477 107.3106 113.7896 105.6355 110.9765 110.5645 108.9933 106.6154 121.4745 118.9938 119.5295 118.5074 121.8494 119.6432 121.402 118.9178 119.6802 121.5435 119.0773 119.3791 111.9853 111.8482 110.8026 106.9315 107.6747 107.3547 119.2134 120.2088 120.5774 119.8024 119.8633 120.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -54.6294 56.4741 179.9648 56.1644 -54.6052 -178.047 176.8051 -71.2062 55.2796 -61.4461 177.0869 61.9166 31.7108 -86.5198 153.1358 -75.0169 166.7525 46.4081 153.4287 35.1981 -85.1463 -35.532 -156.7933 82.8761 71.4631 -49.7982 -170.1288 -156.2167 82.522 -37.8085 53.1558 177.6209 -65.4897 -63.6517 60.8134 177.7028 168.5198 -67.0152 49.8743 84.7768 -34.9015 -153.9537 -168.0828 72.2389 -46.8133 -37.7838 -157.4621 83.4857 31.2201 -87.398 153.1833 -75.883 165.4989 46.0802 152.7152 34.0971 -85.3216 -178.1005 -57.579 63.4599 -60.7264 59.7951 -179.166 65.8264 -173.6521 -52.6132 -115.1984 3.2868 123.7058 1.7751 120.2603 -119.3208 119.5134 -122.0014 -1.5824 2.5572 120.1176 -118.4377 123.2595 -119.1802 2.2646 -115.1357 2.4247 123.8694 -176.6963 -57.3096 64.4061 58.8502 178.2369 -60.0474 -58.6402 60.7465 -177.5378 56.2643 -64.7689 176.0575 -177.5248 61.442 -57.7316 -60.0125 178.9544 59.7808 -64.8619 114.5993 53.8219 -126.7169 170.702 -9.8368 179.937 -0.0111 0.4786 -179.4695 -179.8512 0.0704 -0.3793 179.5423 -0.4146 179.4932 179.5347 -0.5575 -48.5346 71.4815 -168.7756 131.5179 -108.466 11.2769 0.1955 179.9812 -179.7256 0.0602 0.2364 -179.8685 -179.6711 0.224 -0.1192 179.9862 -179.9041 0.2013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 616 A 596 A 928 616 1669.9772660899 46 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= 596 RedAO= T EigKep= 1.28D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 7.71D-07 NBFU= 594 Berny optimization. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00317 0.00430 0.00523 0.00588 0.00701 0.00715 0.00753 0.00785 0.01514 0.01537 0.01728 0.02157 0.02212 0.02220 0.02232 0.02254 0.02259 0.02267 0.02342 0.02583 0.03431 0.03545 0.03722 0.03854 0.04171 0.04549 0.04804 0.04982 0.05074 0.05204 0.05452 0.05464 0.05485 0.05659 0.05669 0.05712 0.05740 0.05881 0.05923 0.06191 0.06579 0.06601 0.06683 0.06772 0.07103 0.07179 0.07232 0.08156 0.08583 0.08865 0.09568 0.11196 0.11742 0.11934 0.12685 0.14355 0.14575 0.15203 0.15922 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16008 0.16018 0.16040 0.16069 0.16153 0.17221 0.17422 0.18362 0.20905 0.22002 0.22491 0.23515 0.24457 0.24976 0.25199 0.25630 0.26113 0.26482 0.26882 0.28461 0.28798 0.29802 0.30180 0.30780 0.31540 0.31729 0.32473 0.33654 0.34077 0.34115 0.34312 0.34379 0.34561 0.34568 0.34594 0.34620 0.34681 0.34684 0.34699 0.34705 0.34719 0.34736 0.34765 0.34804 0.34832 0.34847 0.34876 0.34880 0.34960 0.35210 0.35478 0.35547 0.35627 0.35721 0.35919 0.42627 0.42819 0.43342 0.44651 0.46745 0.47313 0.47966 0.49393 -1.50460568e-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 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 D136 D137 D138 2.76194 2.75080 2.70646 2.71789 2.92557 2.92296 2.88668 2.91981 2.92447 2.85127 2.92994 2.06463 2.06012 2.05965 2.93016 2.06040 2.06396 2.06239 2.06261 2.89843 2.90118 2.07320 2.06573 2.06090 2.06518 2.06733 2.06394 2.06730 2.06542 2.06848 2.06647 2.85843 2.06371 2.07005 2.66552 2.64195 2.64444 2.85039 2.63571 2.05114 2.63721 2.05116 2.06715 2.06636 2.06290 2.63237 2.04892 2.04952 1.70892 1.99181 1.77544 1.76919 1.93079 1.88602 2.05139 2.01526 1.77758 1.77839 1.94476 1.87716 2.03651 2.01745 1.91034 1.96332 1.90583 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1.95186 1.94626 1.98058 1.88755 1.97662 1.93149 1.84841 1.93280 1.88299 1.88684 1.91311 1.94451 1.92065 1.89053 1.89072 1.90330 1.91761 1.94911 1.94659 1.88482 1.87621 1.88693 1.95388 1.93508 1.92318 1.88618 1.88265 1.88043 1.98012 1.82775 1.92100 1.93522 1.91477 1.88114 2.11433 2.08133 2.08745 2.06779 2.12281 2.09255 2.11736 2.07541 2.09041 2.12129 2.07639 2.08550 1.94786 1.93803 1.93393 1.86455 1.88881 1.88796 2.08151 2.09815 2.10352 2.09096 2.09208 2.10014 -0.95940 0.98472 3.13105 0.97752 -0.96059 -3.12200 2.99752 -1.32317 0.88110 -1.12618 3.04440 1.02675 0.56717 -1.46906 2.69141 -1.28680 2.96016 0.83745 2.67773 0.64150 -1.48121 -0.61655 -2.73341 1.44795 1.24177 -0.87509 -2.97692 -2.70371 1.46262 -0.63921 0.97032 -3.13064 -1.08983 -1.05730 1.12492 -3.11746 2.96632 -1.13465 0.90616 1.47551 -0.60572 -2.70665 -2.94553 1.25643 -0.84451 -0.64586 -2.72709 1.45516 0.56002 -1.50613 2.68630 -1.30155 2.91549 0.82473 2.67161 0.60546 -1.48530 -3.12790 -1.03564 1.07767 -1.09696 0.99529 3.10860 1.13617 -3.05476 -0.94145 -2.02267 0.03332 2.14723 0.02060 2.07660 -2.09269 2.09252 -2.13467 -0.02077 0.03507 2.07495 -2.07146 2.13607 -2.10724 0.02954 -2.00958 0.03030 2.16707 -3.04618 -0.95515 1.15836 1.05549 -3.13666 -1.02316 -1.00624 1.08480 -3.08488 0.99099 -1.11682 3.08615 -3.08537 1.09001 -0.99021 -1.02598 -3.13379 1.06918 -1.11644 2.01231 0.93457 -2.21986 3.01040 -0.14403 3.13335 0.00162 0.00464 -3.12709 -3.13392 0.00368 -0.00497 3.13263 -0.00263 3.13515 3.12927 -0.01613 -0.83797 1.24035 -2.94424 2.31363 -1.89123 0.20736 0.00310 3.14158 -3.13447 0.00401 0.00081 -3.14113 -3.13695 0.00429 -0.00099 3.14096 -3.13945 0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000650 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.714116e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4616 1.4557 1.4322 1.4382 1.5481 1.5468 1.5276 1.5451 1.5476 1.5088 1.5505 1.0926 1.0902 1.0899 1.5506 1.0903 1.0922 1.0914 1.0915 1.5338 1.5352 1.0971 1.0931 1.0906 1.0928 1.094 1.0922 1.094 1.093 1.0946 1.0935 1.5126 1.0921 1.0954 1.4105 1.3981 1.3994 1.5084 1.3948 1.0854 1.3956 1.0854 1.0939 1.0935 1.0916 1.393 1.0842 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 97.9137 114.1222 101.725 101.3674 110.6259 108.0612 117.5362 115.466 101.848 101.8941 111.4268 107.5533 116.6836 115.5913 109.4543 112.4901 109.1959 101.841 110.6474 112.9998 102.4016 110.9918 112.2703 109.4084 113.1841 108.4962 101.834 111.9494 109.9047 113.2528 111.4878 108.3236 102.3803 109.3999 111.8333 111.5129 113.4789 108.1488 113.2522 110.6658 105.9059 110.7411 107.8884 108.1076 109.6128 111.4126 110.0447 108.3196 108.33 109.0508 109.8711 111.6757 111.5312 107.9925 107.4988 108.1126 111.9489 110.872 110.1903 108.0701 107.8683 107.7406 113.453 104.7218 110.0658 110.8797 109.7084 107.7807 121.1422 119.2517 119.6021 118.4756 121.6278 119.8942 121.3156 118.9122 119.7719 121.5408 118.9685 119.4904 111.6045 111.0407 110.8063 106.8307 108.221 108.1717 119.2619 120.2152 120.5227 119.8034 119.8674 120.3292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -54.9697 56.4194 179.3955 56.0068 -55.0385 -178.8772 171.7495 -75.807 50.487 -64.5212 174.4359 58.8337 32.497 -84.1696 154.2081 -73.7282 169.6052 47.9829 153.4237 36.7572 -84.8652 -35.3231 -156.6101 82.9649 71.1511 -50.1359 -170.5609 -154.909 83.804 -36.621 55.5998 -179.3684 -62.4393 -60.5751 64.4568 -178.6141 169.9629 -65.0053 51.9238 84.542 -34.7041 -155.0772 -168.7655 71.9884 -48.3848 -37.0046 -156.2506 83.3762 32.0894 -86.2921 153.9166 -74.5707 167.0478 47.2565 153.0742 34.6927 -85.0985 -179.2254 -59.3476 61.7362 -62.8607 57.0172 178.1009 65.0886 -175.0336 -53.9499 -115.8926 1.9061 123.0234 1.1793 118.978 -119.9047 119.8902 -122.3112 -1.1938 2.0063 118.8818 -118.6894 122.3843 -120.7402 1.6885 -115.1435 1.7321 124.1608 -174.5288 -54.721 66.3734 60.48 -179.7122 -58.6178 -57.6486 62.1591 -176.7465 56.7807 -63.9876 176.8243 -176.7776 62.4541 -56.734 -58.7826 -179.5509 61.2611 -63.9652 115.2989 53.549 -127.1868 172.4841 -8.2517 179.5273 0.0938 0.2657 -179.1678 -179.5601 0.2107 -0.2844 179.4863 -0.1509 179.6309 179.2928 -0.9254 -48.0062 71.0725 -168.6871 132.5681 -108.3531 11.8873 0.1772 179.9988 -179.5916 0.23 0.0462 -179.9737 -179.7345 0.2456 -0.0559 179.9641 -179.877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514082607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5338,-.0399,-.7733;-.3697,-.3031,-1.2508;2.4037,1.0264,.1726;1.6622,-.9821,-.1468;.3475,-.1897,-.0398;.8778,1.2344,.2204;2.8187,.3368,1.4834;2.2491,-1.0778,1.2739;3.2473,2.2272,-.2282;1.6095,-2.287,-.8985;2.9845,2.7057,-1.6527;3.0472,3.3705,.7617;-1.6349,.3282,-1.2487;-2.5911,-.2307,-.2276;-3.0602,-1.5505,-.3085;-3.0061,.5812,.8229;-3.9416,-2.0038,.6696;-2.6372,-2.4752,-1.4126;-3.8834,.1167,1.793;-4.3515,-1.1851,1.7139;-.2588,-.565,.7916;.5486,1.9202,-.5634;.5427,1.6458,1.1723;2.4156,.8372,2.3632;3.9062,.3213,1.5816;3.0338,-1.8351,1.3052;1.4973,-1.3592,2.0118;4.2957,1.912,-.1682;.9108,-2.9692,-.4125;1.2933,-2.1645,-1.9337;2.5888,-2.7676,-.8988;3.6583,3.5279,-1.899;3.1478,1.9222,-2.3925;1.9658,3.0777,-1.7779;3.2695,3.0731,1.7874;2.0214,3.7439,.7371;3.703,4.2069,.5161;-2.0314,.1965,-2.2583;-1.5343,1.4088,-1.0897;-2.6317,1.597,.8799;-4.3162,-3.0189,.6115;-2.727,-2.0072,-2.3942;-1.598,-2.7885,-1.304;-3.2491,-3.3759,-1.4185;-4.1934,.765,2.6022;-5.0361,-1.5662,2.4608; 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AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.294,1.2373,-.1846;.4232,.4937,-1.1532;-2.6133,-.1036,.3016;-1.0481,1.4235,.5448;-.2268,.1971,.0881;-1.3272,-.8847,-.0623;-2.6213,.1209,1.832;-1.4926,1.1699,2.0053;-3.9304,-.5936,-.2972;-.4476,2.7807,.2727;-3.9457,-.5662,-1.8307;-4.2747,-1.9956,.2251;1.3637,-.5079,-1.5782;2.5479,-.6549,-.6486;3.4612,.4029,-.4578;2.7282,-1.8563,.0434;4.5314,.2097,.4229;3.3,1.7246,-1.1664;3.7997,-2.0352,.9181;4.7052,-.9938,1.1077;.527,-.0617,.8355;-1.3584,-1.2284,-1.0964;-1.1714,-1.7481,.5845;-2.4378,-.8034,2.3804;-3.5891,.5192,2.1444;-1.872,2.0986,2.4352;-.6659,.8205,2.6264;-4.7002,.1018,.0599;.4913,2.8835,.8228;-.2397,2.9184,-.789;-1.1298,3.5661,.6073;-4.9411,-.8334,-2.1975;-3.6976,.424,-2.219;-3.2362,-1.2844,-2.2521;-4.3248,-2.0241,1.3165;-3.5278,-2.727,-.0997;-5.2454,-2.3154,-.1639;1.6855,-.1834,-2.57;.8594,-1.4739,-1.6896;2.0139,-2.6599,-.1055;5.2425,1.0163,.5711;3.1127,1.5882,-2.2355;2.4507,2.2843,-.7651;4.1961,2.3376,-1.0524;3.9224,-2.9745,1.4456;5.5443,-1.114,1.7843; 0.6520200 0.1918104 0.1804446 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 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= 596 RedAO= T EigKep= 1.38D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.15D-07 NBFU= 594 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= 615 615 615 615 615 MxSgAt= 46 MxSgA2= 46. 1 5.35110599e-01 -9.70514726e-01 9.78625981e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 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 1 1 0.009289567 -0.001831476 -0.014934403 0.004531200 -0.005634208 -0.010061436 0.001628677 0.011909588 0.006598830 -0.006191677 -0.013169870 0.002350504 0.001220175 -0.000432460 0.009354139 -0.004790427 0.006972885 0.000565164 0.003735171 0.001320075 0.006377526 0.001531256 -0.005355065 0.005474097 0.002426377 0.000358764 -0.000341640 0.000152851 -0.003451693 -0.001989459 -0.000080907 0.001300331 -0.004396620 0.000391388 0.003869964 0.003698981 -0.010610776 0.007630388 -0.003586910 0.000598038 0.001076425 -0.001137706 0.000614403 -0.001939042 -0.002411904 0.001289165 0.005117794 0.000739067 -0.001724920 -0.004499608 0.000619103 0.000390495 -0.003000777 -0.002681766 -0.001087255 0.003405599 0.003778212 -0.003467539 -0.002213503 0.003492435 -0.000334408 -0.000144111 -0.001903726 0.000392915 -0.002209674 -0.000446290 0.000391240 -0.000336972 0.000472644 -0.000747328 0.000674603 0.000012458 0.000555493 0.000148997 -0.001212537 0.000503933 -0.000220674 -0.001169721 -0.001127091 0.000201544 0.000152387 0.000219923 -0.001360888 -0.000094991 -0.001640994 -0.000258789 0.001214702 -0.001214628 0.002226532 -0.000690900 0.002043022 0.000469504 0.000560911 0.001396933 0.001744793 0.000012192 -0.000036780 -0.002289217 -0.000233302 -0.001765621 0.000168093 0.000408755 0.000202779 -0.001016665 0.001395740 -0.001805215 0.000074497 -0.000399442 0.001381169 0.001313152 -0.000900465 0.000588620 -0.001176995 -0.000348418 0.001319357 -0.000240793 0.000301337 0.000496964 0.000899193 0.000070993 -0.000362504 -0.001202825 -0.000216343 0.000393821 0.001591492 -0.001543700 0.002355021 0.000720411 0.000623037 -0.001529371 -0.001522112 0.000215797 -0.000486819 0.000874333 0.001137327 -0.001035692 -0.000561540 0.001075341 0.014934403 0.003434535 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -852.307392053010 -852.307392852615 -0.000000799605 -852.307392842880 0.000000009735 -852.307392864371 -0.000000021491 -852.307392864447 -0.000000000076 -852.307392864548 -0.000000000100 -852.307392864485 0.000000000063 -852.307392864 7 8.483948092780e+02 -5.298280783973e+03 1.939864845347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245951938 LenY= 4245571866 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) PT84859S 2022-11-18T16:26:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O 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 H H -0.105363 -0.110537 -0.103118 0.308963 -0.006115 -0.626379 -0.330485 -0.610615 0.318884 -0.490287 -0.612233 -0.604301 -0.641541 0.590970 0.230454 -0.191678 -0.324468 -0.599646 -0.320518 -0.076109 0.195887 0.191607 0.191108 0.171577 0.165435 0.165807 0.165531 0.149218 0.174824 0.168807 0.164119 0.152617 0.153104 0.151077 0.151335 0.156224 0.153657 0.195914 0.151285 0.152415 0.151719 0.175314 0.176549 0.160981 0.158110 0.159905 -0.00000 -19.12748 -19.12173 -10.22248 -10.21941 -10.21502 -10.21483 -10.18419 -10.17803 -10.17309 -10.17278 -10.17104 -10.17012 -10.16958 -10.15973 -10.15785 -10.15771 -10.15718 -10.15391 -10.15064 -10.14794 -1.05043 -1.02764 -0.86203 -0.80990 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0.80972 0.81409 0.82211 0.82673 0.83060 0.83411 0.84004 0.84183 0.85484 0.86742 0.86923 0.89005 0.89967 0.90682 0.92050 0.93593 0.94588 0.95274 0.96272 0.97273 0.98089 0.98692 0.99452 1.01537 1.03011 1.03137 1.04124 1.04997 1.05873 1.06822 1.08056 1.08859 1.10151 1.10992 1.12686 1.14075 1.14780 1.16517 1.16661 1.17216 1.18576 1.21189 1.21485 1.24245 1.25211 1.26178 1.28684 1.29121 1.29731 1.31254 1.33027 1.34592 1.36576 1.37831 1.39860 1.41963 1.42618 1.44664 1.45501 1.45954 1.46569 1.47575 1.47837 1.48546 1.48835 1.49667 1.50096 1.50706 1.51066 1.51639 1.52703 1.53031 1.53504 1.54517 1.54841 1.55663 1.56715 1.57216 1.57505 1.58752 1.58823 1.59178 1.59437 1.60050 1.61726 1.62045 1.62351 1.63190 1.64072 1.64598 1.65152 1.65485 1.65630 1.65899 1.66952 1.67446 1.68565 1.69841 1.70528 1.71404 1.72186 1.72646 1.73477 1.73949 1.74384 1.75324 1.75381 1.76484 1.76899 1.77214 1.78799 1.79093 1.79480 1.80617 1.81294 1.82583 1.82771 1.83465 1.84310 1.84835 1.85275 1.86345 1.87175 1.88315 1.90109 1.90766 1.91270 1.92632 1.92961 1.93363 1.94476 1.94532 1.95117 1.95813 1.96522 1.97487 1.98421 1.99505 2.02060 2.02917 2.03911 2.04505 2.05190 2.05359 2.07076 2.08616 2.09759 2.10877 2.12096 2.13386 2.13696 2.15399 2.16204 2.16527 2.16969 2.17850 2.18647 2.20466 2.22177 2.22947 2.25169 2.25688 2.26920 2.29115 2.29729 2.31142 2.31783 2.32630 2.33710 2.35224 2.38133 2.38718 2.39335 2.40276 2.41037 2.41805 2.43164 2.43859 2.46028 2.47359 2.48476 2.49688 2.51191 2.52053 2.52835 2.53113 2.53997 2.54728 2.55247 2.55632 2.56321 2.56674 2.57160 2.58902 2.59618 2.60281 2.60736 2.62916 2.64851 2.65547 2.66687 2.66898 2.67412 2.67836 2.69585 2.70374 2.70688 2.71222 2.71562 2.73087 2.73497 2.73713 2.74534 2.75669 2.75841 2.77676 2.78107 2.78411 2.79306 2.81830 2.82688 2.83224 2.84189 2.85137 2.86241 2.88184 2.88502 2.90069 2.91315 2.91719 2.92749 2.93481 2.95083 2.96332 2.96760 2.97719 2.98311 3.00113 3.01178 3.03720 3.05231 3.05961 3.06625 3.09851 3.10610 3.12197 3.13095 3.14190 3.16470 3.17398 3.19967 3.21384 3.22249 3.24638 3.25743 3.26546 3.28574 3.30797 3.31108 3.34782 3.37012 3.39284 3.40176 3.42763 3.46296 3.54883 3.57822 3.59174 3.65617 3.68160 3.70540 3.75347 3.78274 3.80821 3.81395 3.81925 3.83674 3.84610 3.84808 3.85947 3.87216 3.90171 3.98399 4.04013 4.05061 4.06287 4.08286 4.08991 4.11789 4.16640 4.17913 4.18277 4.21600 4.30467 4.31248 4.32033 4.32920 4.38913 4.44103 4.48169 4.85445 5.19267 5.23291 5.44206 5.49774 5.64611 5.73633 23.61606 23.77528 23.83249 23.85115 23.89801 23.92048 23.93362 23.95584 23.97287 23.97971 23.98936 24.00267 24.00477 24.02393 24.04117 24.08829 24.09653 24.19072 49.98704 50.01998 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 O O 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 H H -0.132072 -0.126511 -0.055590 0.300583 -0.058628 -0.585999 -0.346940 -0.597404 0.307406 -0.481561 -0.611950 -0.611800 -0.667815 0.520364 0.260091 -0.171497 -0.294579 -0.596014 -0.319621 -0.078353 0.199390 0.191820 0.190156 0.173954 0.169133 0.167702 0.167669 0.151050 0.175249 0.170060 0.165176 0.154111 0.153643 0.151314 0.153010 0.156369 0.154904 0.199538 0.158064 0.153367 0.153414 0.175056 0.178739 0.162716 0.160271 0.162014 -0.00000 5.30666425e-01 -1.07387235e+00 1.01542201e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3488 -2.7295 2.5809 3.9913 -121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607 -0.0327 1.1383 -1.1056 8.5128 -2.0082 2.2607 -3.4263 1.3551 -5.9977 11.2659 3.5447 27.8518 1.1120 -1.2311 8.3447 -15.8166 -6440.0098 -1491.5052 -1040.4917 139.4922 135.2645 -18.6579 -7.2265 -31.9233 -4.9913 -1357.8354 -1258.7334 -419.0969 -34.9811 13.7853 -9.5311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -852.3073929 4.814E-9 2.911E-6 -3.2895138,5.4739173,-2.1844035,3.035232,3.6732618,0.5693501 C01 [X(C18H26O2)] -0.6647603 0.3881862 1.3686839 -0.000002421 0.000002760 0.000004332 -0.000000576 -0.000004167 -0.000011091 0.000000126 -0.000002556 0.000000455 -0.000003579 0.000004823 0.000004456 0.000013563 0.000004673 0.000014593 -0.000001062 -0.000005977 -0.000005243 -0.000001484 -0.000000945 -0.000001034 -0.000000230 0.000001768 -0.000003290 -0.000000980 -0.000004844 0.000003820 0.000000277 -0.000000083 0.000001913 0.000000936 -0.000002174 -0.000000588 0.000001230 -0.000000315 0.000000552 -0.000006765 0.000003196 0.000002073 0.000001212 -0.000000999 -0.000001837 -0.000002196 0.000003530 0.000002096 0.000000966 -0.000000568 -0.000003226 -0.000000242 0.000003913 -0.000003814 0.000002035 -0.000001235 -0.000001562 -0.000002057 -0.000000548 -0.000003243 0.000000151 0.000004788 -0.000002993 -0.000001777 -0.000000305 -0.000001743 0.000000297 0.000000164 0.000000665 0.000001527 -0.000000147 -0.000000560 0.000000016 -0.000001673 0.000000722 -0.000000981 -0.000002258 0.000002544 -0.000002018 -0.000000148 0.000003990 -0.000001138 -0.000000103 0.000001217 0.000000527 -0.000000730 0.000000864 -0.000001268 -0.000000171 -0.000000886 0.000001444 -0.000001189 0.000001320 -0.000002526 -0.000001389 0.000002870 0.000001278 -0.000002554 0.000001972 0.000002829 -0.000000322 0.000001494 0.000003410 -0.000001789 0.000000274 -0.000000084 0.000000420 0.000000123 0.000002503 -0.000000789 -0.000000037 0.000000195 -0.000002168 0.000002069 0.000001861 0.000000301 -0.000001417 0.000001403 -0.000001359 -0.000001483 -0.000000549 0.000000868 -0.000001720 -0.000001440 0.000002320 -0.000001099 -0.000000529 -0.000000215 -0.000000263 -0.000001742 0.000000801 -0.000001057 0.000000718 0.000002641 -0.000000392 -0.000001299 0.000001923 -0.000003122 -0.000001561 0.000002828 -0.000002717 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5245,-.0598,-.7541;-.4138,-.2205,-1.2173;2.4333,1.0685,.1705;1.6012,-.954,-.0709;.3216,-.0913,.0048;.9078,1.3312,.1967;2.8276,.3992,1.508;2.2086,-1.0138,1.3513;3.3391,2.2114,-.2842;1.4847,-2.2774,-.786;3.0553,2.6749,-1.7185;3.2559,3.391,.6949;-1.7153,.391,-1.1876;-2.6615,-.2549,-.1999;-3.0776,-1.5935,-.3566;-3.1172,.4863,.8944;-3.9462,-2.1381,.5959;-2.5995,-2.4406,-1.5095;-3.9831,-.0691,1.8362;-4.3982,-1.3901,1.6839;-.3087,-.4093,.8387;.606,1.9632,-.6388;.5864,1.8064,1.1234;2.4394,.9463,2.3676;3.9155,.3521,1.5937;2.973,-1.7919,1.3865;1.454,-1.2441,2.1056;4.3615,1.8149,-.2542;.7755,-2.9193,-.2569;1.1315,-2.1472,-1.8096;2.4551,-2.7798,-.8047;3.794,3.4232,-2.0204;3.1057,1.8459,-2.4277;2.0668,3.1356,-1.8034;3.5102,3.0936,1.7154;2.2479,3.8176,.7068;3.9487,4.1814,.3932;-2.0914,.2927,-2.2082;-1.6234,1.4599,-.9664;-2.7833,1.5128,1.0086;-4.2763,-3.1656,.4797;-2.6919,-1.9123,-2.4629;-1.5442,-2.7021,-1.3934;-3.1745,-3.3662,-1.5751;-4.3254,.522,2.6782;-5.0708,-1.8396,2.4062; Gaussian 16 GINC-DEPAZ02 APULGAR Optimization cinmethylin CONF31 water EM64L-G16RevC.01 132 C1[X(C18H26O2)] 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5245,-.0598,-.7541;-.4138,-.2205,-1.2173;2.4333,1.0685,.1705;1.6012,-.954,-.0709;.3216,-.0912,.0048;.9078,1.3312,.1967;2.8276,.3992,1.508;2.2086,-1.0138,1.3513;3.3391,2.2114,-.2842;1.4847,-2.2774,-.786;3.0553,2.6749,-1.7185;3.2559,3.391,.6949;-1.7153,.391,-1.1876;-2.6615,-.2549,-.1999;-3.0776,-1.5935,-.3566;-3.1172,.4863,.8944;-3.9462,-2.1381,.5959;-2.5995,-2.4406,-1.5095;-3.9831,-.0691,1.8362;-4.3982,-1.3901,1.6839;-.3087,-.4093,.8387;.606,1.9632,-.6388;.5864,1.8064,1.1234;2.4394,.9463,2.3676;3.9155,.3521,1.5937;2.973,-1.7919,1.3865;1.454,-1.2441,2.1056;4.3615,1.8149,-.2542;.7755,-2.9193,-.2569;1.1315,-2.1472,-1.8096;2.4551,-2.7798,-.8047;3.794,3.4232,-2.0204;3.1057,1.8459,-2.4277;2.0668,3.1356,-1.8034;3.5102,3.0936,1.7154;2.2479,3.8176,.7068;3.9487,4.1814,.3932;-2.0914,.2927,-2.2082;-1.6234,1.4599,-.9664;-2.7833,1.5128,1.0086;-4.2763,-3.1656,.4797;-2.6919,-1.9123,-2.4629;-1.5442,-2.7021,-1.3934;-3.1745,-3.3662,-1.5751;-4.3255,.522,2.6782;-5.0708,-1.8396,2.4062; Optimization cinmethylin CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 1 1 5.6000000 5.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/cinmethylin/water/CONF31/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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4616 1.4557 1.4322 1.4382 1.5481 1.5468 1.5276 1.5451 1.5476 1.5088 1.5505 1.0926 1.0902 1.0899 1.5506 1.0903 1.0922 1.0914 1.0915 1.5338 1.5352 1.0971 1.0931 1.0906 1.0928 1.094 1.0922 1.094 1.093 1.0946 1.0935 1.5126 1.0921 1.0954 1.4105 1.3981 1.3994 1.5084 1.3948 1.0854 1.3956 1.0854 1.0939 1.0935 1.0916 1.393 1.0842 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 97.9137 114.1222 101.725 101.3674 110.6259 108.0612 117.5362 115.466 101.848 101.8941 111.4268 107.5533 116.6836 115.5913 109.4543 112.4901 109.1959 101.841 110.6474 112.9998 102.4016 110.9918 112.2703 109.4084 113.1841 108.4962 101.834 111.9494 109.9047 113.2528 111.4878 108.3236 102.3803 109.3999 111.8333 111.5129 113.4789 108.1488 113.2522 110.6658 105.9059 110.7411 107.8884 108.1076 109.6128 111.4126 110.0447 108.3196 108.33 109.0508 109.8711 111.6757 111.5312 107.9925 107.4988 108.1126 111.9489 110.872 110.1903 108.0701 107.8683 107.7406 113.453 104.7218 110.0658 110.8797 109.7084 107.7807 121.1422 119.2517 119.6021 118.4756 121.6278 119.8942 121.3156 118.9122 119.7719 121.5408 118.9685 119.4904 111.6045 111.0407 110.8063 106.8307 108.221 108.1717 119.2619 120.2152 120.5227 119.8034 119.8674 120.3292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -54.9697 56.4194 179.3955 56.0068 -55.0385 -178.8772 171.7495 -75.807 50.487 -64.5212 174.4359 58.8337 32.497 -84.1696 154.2081 -73.7282 169.6052 47.9829 153.4237 36.7572 -84.8652 -35.3231 -156.6101 82.9649 71.1511 -50.1359 -170.5609 -154.909 83.804 -36.621 55.5998 -179.3684 -62.4393 -60.5751 64.4568 -178.6141 169.9629 -65.0053 51.9238 84.542 -34.7041 -155.0772 -168.7655 71.9884 -48.3848 -37.0046 -156.2506 83.3762 32.0894 -86.2921 153.9166 -74.5707 167.0478 47.2565 153.0742 34.6927 -85.0985 -179.2254 -59.3476 61.7362 -62.8607 57.0172 178.1009 65.0886 -175.0336 -53.9499 -115.8926 1.9061 123.0234 1.1793 118.978 -119.9047 119.8902 -122.3112 -1.1938 2.0063 118.8818 -118.6894 122.3843 -120.7402 1.6885 -115.1435 1.7321 124.1608 -174.5288 -54.721 66.3734 60.48 -179.7122 -58.6178 -57.6486 62.1591 -176.7465 56.7807 -63.9876 176.8243 -176.7776 62.4541 -56.734 -58.7826 -179.5509 61.2611 -63.9652 115.2989 53.549 -127.1868 172.4841 -8.2517 179.5273 0.0938 0.2657 -179.1678 -179.5601 0.2107 -0.2844 179.4863 -0.1509 179.6309 179.2928 -0.9254 -48.0062 71.0725 -168.6871 132.5681 -108.3531 11.8873 0.1772 179.9988 -179.5916 0.23 0.0462 -179.9737 -179.7345 0.2456 -0.0559 179.9641 -179.877 0.1431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00139 0.00153 0.00256 0.00307 0.00480 0.00540 0.00572 0.00611 0.01194 0.01439 0.01727 0.01751 0.01971 0.02105 0.02118 0.02130 0.02382 0.02494 0.02737 0.02905 0.02939 0.03189 0.03615 0.03907 0.03935 0.04074 0.04214 0.04254 0.04329 0.04393 0.04462 0.04521 0.04535 0.04565 0.04646 0.04836 0.05125 0.05458 0.05550 0.05645 0.05705 0.05718 0.05791 0.05895 0.06052 0.06101 0.07646 0.07776 0.08218 0.08395 0.08958 0.10268 0.10535 0.10815 0.10959 0.11744 0.11854 0.11981 0.12002 0.12173 0.12216 0.12264 0.12513 0.13249 0.13685 0.14201 0.14297 0.14403 0.14498 0.14754 0.15033 0.15138 0.15248 0.18393 0.18631 0.19083 0.19234 0.19354 0.19401 0.19785 0.20353 0.20748 0.21847 0.22074 0.22774 0.23150 0.23911 0.24638 0.25605 0.26259 0.27466 0.28235 0.28780 0.29179 0.30524 0.31128 0.31404 0.31759 0.31944 0.32892 0.32965 0.33023 0.33084 0.33129 0.33190 0.33234 0.33364 0.33454 0.33536 0.33660 0.33726 0.33879 0.33955 0.34001 0.34072 0.34187 0.34240 0.34462 0.34503 0.34570 0.34658 0.35393 0.35481 0.35572 0.35717 0.40291 0.41278 0.43231 0.45822 0.46930 0.49712 Angle between quadratic step and forces= 79.10 degrees. 1 2 0.00047935 0.00000010 0.00000007 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 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 D136 D137 D138 2.76194 2.75080 2.70646 2.71789 2.92557 2.92296 2.88668 2.91981 2.92447 2.85127 2.92994 2.06463 2.06012 2.05965 2.93016 2.06040 2.06396 2.06239 2.06261 2.89843 2.90118 2.07320 2.06573 2.06090 2.06518 2.06733 2.06394 2.06730 2.06542 2.06848 2.06647 2.85843 2.06371 2.07005 2.66552 2.64195 2.64444 2.85039 2.63571 2.05114 2.63721 2.05116 2.06715 2.06636 2.06290 2.63237 2.04892 2.04952 1.70892 1.99181 1.77544 1.76919 1.93079 1.88602 2.05139 2.01526 1.77758 1.77839 1.94476 1.87716 2.03651 2.01745 1.91034 1.96332 1.90583 1.77746 1.93116 1.97222 1.78725 1.93717 1.95949 1.90954 1.97543 1.89362 1.77734 1.95389 1.91820 1.97663 1.94583 1.89060 1.78687 1.90939 1.95186 1.94627 1.98058 1.88755 1.97662 1.93148 1.84841 1.93280 1.88301 1.88683 1.91310 1.94452 1.92064 1.89053 1.89071 1.90329 1.91761 1.94911 1.94659 1.88482 1.87621 1.88692 1.95388 1.93508 1.92318 1.88618 1.88266 1.88043 1.98013 1.82774 1.92101 1.93522 1.91477 1.88113 2.11433 2.08133 2.08745 2.06779 2.12281 2.09255 2.11736 2.07541 2.09041 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0.00080 -3.14113 -3.13696 0.00428 -0.00099 3.14096 -3.13945 0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.002359 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.422487e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 616 A 596 A 596 928 616 75 75 1657.7541222931 46 46 46 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 -0.0511989688 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.978958 0.000000 1.461557 3.419573 0.000000 1.455660 2.431571 2.200213 0.000000 2.330200 1.432199 2.414888 1.545096 0.000000 2.335066 2.480717 1.548145 2.402995 1.550459 0.000000 2.328044 4.280030 1.546765 2.414161 2.963183 2.504806 0.000000 2.332913 3.755504 2.404257 1.547562 2.494908 2.919582 1.550572 0.000000 2.458161 4.568244 1.527565 3.617365 3.806688 2.629986 2.599580 3.788736 0.000000 2.449532 2.832228 3.606909 1.508828 2.599552 3.784295 3.772314 2.586254 4.882630 0.000000 2.947940 4.546380 2.556528 4.242408 4.253810 3.175715 3.954898 4.873065 1.533782 5.278462 0.000000 3.813430 5.492342 2.519070 4.712012 4.605666 3.162927 3.129788 4.574895 1.535237 6.120547 2.525326 0.000000 4.285678 1.438244 4.417503 3.748982 2.409025 3.111472 5.282522 4.880150 5.447636 4.185875 5.315759 6.103817 0.000000 5.219149 2.467435 5.276836 4.321495 2.994542 3.925928 5.785770 5.167112 6.488142 4.650256 6.600894 7.007703 1.512615 0.000000 5.821810 3.117934 6.142758 4.730867 3.733851 4.974293 6.505322 5.585336 7.460268 4.633176 7.595172 8.127930 2.546457 1.410534 0.000000 5.902934 3.502448 5.627685 5.026842 3.598635 4.171510 5.977070 5.551825 6.785881 5.624916 7.051046 7.006624 2.511828 1.398059 2.427430 0.000000 6.929036 4.409348 7.152664 5.711364 4.769978 5.979707 7.290716 6.302027 8.530372 5.605661 8.805819 9.080199 3.814929 2.414559 1.399380 2.768385 0.000000 5.700414 3.129158 6.361231 4.682478 4.042968 5.425799 6.828184 5.773865 7.642598 4.151032 7.628221 8.552918 2.983806 2.548762 1.508363 3.822773 2.517428 0.000000 7.004192 4.699642 6.725977 5.966892 4.678110 5.345111 6.834709 6.282046 7.956816 6.453636 8.348967 8.104177 3.807656 2.434522 2.819975 1.394758 2.412555 4.328026 0.000000 7.459009 5.065556 7.416442 6.265878 5.175152 6.145801 7.446124 6.625785 8.758349 6.441721 9.146313 9.078605 4.314561 2.802378 2.439055 2.405233 1.395554 3.812636 1.392990 0.000000 3.268956 2.067329 3.185683 2.184375 1.092554 2.218412 3.307288 2.639066 4.629767 3.057112 5.231432 5.212350 2.593236 2.576438 3.240047 2.948384 4.034752 3.858536 3.822572 4.289550 0.000000 2.790390 2.478502 2.189621 3.134089 2.171575 1.090169 3.462755 3.923093 2.767131 4.333178 2.769775 3.292298 2.856825 3.973495 5.128166 4.288798 6.250346 5.516028 5.596031 6.456053 2.940736 0.000000 3.280849 3.253870 2.205362 3.174223 2.218652 1.089922 2.674224 3.261406 3.118101 4.596800 3.863462 3.133791 3.555587 4.068000 5.212915 3.938478 6.031713 5.926155 4.990587 5.947901 2.406532 1.769263 0.000000 3.280867 4.727974 2.200460 3.203043 3.338291 2.684529 1.090314 2.219894 3.072729 4.609634 4.479196 3.072630 5.496328 5.835563 6.656498 5.766978 7.309475 7.203727 6.523987 7.258025 3.424484 3.665204 2.391976 0.000000 2.759854 5.193519 2.176167 3.135709 3.954379 3.457797 1.092200 2.199515 2.704818 4.299554 4.135970 3.236981 6.280370 6.844083 7.516089 7.068623 8.306753 7.737851 7.913494 8.494682 4.358111 4.304930 3.663195 1.769307 0.000000 2.789884 4.551926 3.154592 2.169804 3.439666 3.928664 2.199204 1.091372 4.353302 2.677829 5.440557 5.236429 5.776798 6.051991 6.299816 6.521002 6.972861 6.313589 7.180387 7.388142 3.602976 4.879025 4.325832 2.957108 2.351066 0.000000 3.275095 3.946931 3.170393 2.200614 2.650386 3.251833 2.223552 1.091487 4.604862 3.070827 5.704922 5.169200 4.854192 4.819845 5.169118 5.035620 5.678097 5.561632 5.569147 5.869184 2.325746 4.305476 3.320085 2.416058 2.977975 1.767634 0.000000 2.671856 5.279602 2.110839 3.914038 4.474548 3.516438 2.731777 3.900530 1.097091 5.030490 2.142388 2.146516 6.310837 7.321844 8.183377 7.682177 9.239408 8.254763 8.806381 9.526825 5.286980 3.778096 4.018671 3.364921 2.398709 4.198607 4.835234 0.000000 3.388660 3.101663 4.339702 2.139803 2.876131 4.276663 4.282327 2.875882 5.735541 1.093136 6.215217 6.846713 4.245903 4.349086 4.075944 5.298711 4.861204 3.631644 5.928582 5.733345 2.945457 4.900264 4.926745 4.959709 4.897550 2.966664 2.974520 5.939008 0.000000 2.722438 2.539897 3.994456 2.160419 2.859182 4.021744 4.513008 3.526391 5.118321 1.090582 5.192496 6.438670 3.864363 4.534158 4.487088 5.683177 5.618647 3.754590 6.615838 6.584430 3.479629 4.306022 4.952815 5.359890 5.057586 3.705715 4.030867 5.343204 1.770238 0.000000 2.721346 3.866631 3.969936 2.145045 3.526362 4.505217 3.948817 2.797786 5.095498 1.092847 5.563172 6.400643 5.252817 5.737572 5.676088 6.678666 6.584022 5.114773 7.468060 7.422331 3.994790 5.093328 5.314369 4.893535 4.206386 2.458777 3.439478 5.004818 1.772189 1.778125 0.000000 3.917477 5.623840 3.492363 5.269656 5.339574 4.197871 4.746448 5.793872 2.165632 6.273309 1.093983 2.768290 6.343569 7.649593 8.669176 8.055209 9.883516 8.690405 9.357014 10.198124 6.300368 3.768850 4.773531 5.217707 4.744362 6.283170 6.654565 2.455263 7.242173 6.177621 6.461276 0.000000 2.601987 4.256962 2.794152 3.956956 4.173844 3.461639 4.202448 4.823200 2.186971 4.724881 1.092192 3.487218 5.186165 6.529650 7.372325 7.183935 8.645378 7.194879 8.491115 9.147910 5.235736 3.076110 4.354185 4.924224 4.365734 5.272486 5.729460 2.510436 5.731408 4.497101 4.945116 1.768568 0.000000 3.394268 4.214269 2.881605 4.465764 4.089979 2.932443 4.362635 5.214339 2.186517 5.538493 1.093966 2.778589 4.713410 6.035132 7.135947 6.416389 8.350068 7.276997 7.753566 8.627755 5.018901 2.205622 3.538982 4.725345 4.765119 5.939416 5.902303 3.067618 6.381270 5.364944 6.011648 1.764446 1.769901 0.000000 4.124775 5.914555 2.765428 4.818498 4.820435 3.490679 2.787254 4.324045 2.192244 6.261599 3.489080 1.092975 6.560326 7.278073 8.346320 7.168996 9.177242 8.851906 8.134324 9.091039 5.255720 3.905716 3.249011 2.486537 2.773970 4.925876 4.816182 2.497869 6.893697 6.749019 6.477690 3.761040 4.345804 3.803578 0.000000 4.152662 5.205073 2.807055 4.877560 4.413875 2.870174 3.558590 4.874301 2.180027 6.321395 2.799931 1.094592 5.571129 6.442735 7.666235 6.317951 8.593529 8.220350 7.430159 8.499677 4.941616 2.818740 2.641768 3.322529 3.946790 5.696798 5.311045 3.066262 6.962873 6.569376 6.771442 3.159692 3.801142 2.607475 1.770565 0.000000 4.618722 6.403288 3.469383 5.665567 5.618053 4.172421 4.099408 5.562033 2.170625 7.012766 2.743523 1.093528 6.996247 7.982905 9.125807 7.989462 10.114656 9.505301 9.113869 10.118178 6.276790 4.142383 4.180780 4.079484 4.013293 6.133416 6.212236 2.488054 7.804608 7.269124 7.219720 2.534631 3.758103 3.075783 1.767440 1.767310 0.000000 4.852343 2.014806 5.170372 4.444927 3.296573 3.982119 6.165926 5.732905 6.072310 4.627829 5.692422 6.827908 1.092067 2.158262 2.821107 3.273482 4.148684 2.866592 4.479565 4.827114 3.599201 3.539672 4.534455 6.472483 7.109193 6.551020 5.791400 6.911964 4.726877 4.061934 5.663961 6.668856 5.428628 5.053332 7.390365 6.304851 7.640152 0.000000 4.422631 2.085568 4.231152 4.126317 2.670643 2.788653 5.201920 5.116108 5.065215 4.864189 4.892111 5.504234 1.095424 2.146047 3.436495 2.577161 4.558635 4.057251 3.969969 4.779697 2.912139 2.308876 3.061164 5.280721 6.201681 6.102246 5.120465 6.037625 5.043293 4.616426 5.885127 5.857847 4.964741 4.138360 6.017927 4.831717 6.348526 1.767255 0.000000 5.809697 3.684188 5.302105 5.145222 3.636014 3.783701 5.742112 5.605278 6.296215 5.983472 6.548056 6.332238 2.687496 2.144762 3.405815 1.085417 3.853771 4.690824 2.151028 3.389763 3.137937 3.795246 3.384372 5.426260 6.823672 6.648195 5.172836 7.261839 5.823140 6.055006 7.011009 7.489033 6.826350 5.836415 6.527362 5.542176 7.267701 3.509281 2.291042 0.000000 7.577512 5.145092 7.939820 6.303841 5.551318 6.868481 8.014376 6.887857 9.353524 5.964859 9.627864 9.988375 4.689081 3.397272 2.146562 3.853801 1.085426 2.700750 3.393206 2.148742 4.844350 7.168772 6.984281 8.097634 8.984379 7.433826 6.258721 9.997745 5.111081 5.960044 6.863631 10.714127 9.384070 9.227748 10.066436 9.559305 11.028851 4.894716 5.524812 4.939194 0.000000 5.793310 3.098912 6.487456 5.007034 4.299640 5.527363 7.181667 6.274503 7.623895 4.515423 7.391021 8.571587 2.808020 2.805207 2.164902 4.147992 3.313644 1.093891 4.852517 4.514407 4.340417 5.405782 6.118612 7.604941 8.077170 6.850091 6.205317 8.277711 4.231189 3.885918 5.476606 8.410149 6.909163 6.968565 8.999059 8.202422 9.454522 2.299473 3.840905 4.877609 3.569330 0.000000 4.893365 2.732659 5.699435 3.833845 3.500414 4.980842 6.095020 4.946380 7.015645 3.118237 7.083371 8.032911 3.104655 2.943095 2.157586 4.227855 3.169353 1.093471 4.828180 4.397290 3.430147 5.192086 5.585752 6.582158 6.932453 5.381610 4.832995 7.521870 2.592206 2.764162 4.043095 8.149233 6.586009 6.876514 8.294699 7.829262 8.985948 3.151607 4.184607 5.007053 3.344782 1.756402 0.000000 6.639659 4.200597 7.359398 5.557738 5.044221 6.470747 7.727189 6.563127 8.671940 4.849335 8.679096 9.600115 4.049170 3.440179 2.153277 4.576462 2.610914 1.091639 4.812666 4.002924 4.773134 6.600837 6.941344 8.102977 8.610144 7.002983 6.282821 9.240124 4.188020 4.481370 5.712204 9.739366 8.205685 8.354438 9.861127 9.285268 10.563190 3.868052 5.105635 5.534749 2.340200 1.770606 1.769714 0.000000 7.683808 5.570184 7.229634 6.697798 5.396089 5.848059 7.249216 6.841978 8.388940 7.320887 8.856724 8.345104 4.666320 3.414038 3.904194 2.154763 3.399429 5.412250 1.084240 2.156417 4.515022 6.115406 5.309719 6.785300 8.313691 7.764700 6.070373 9.259278 6.817349 7.552684 8.307087 9.819341 9.112866 8.232587 8.302869 7.612867 9.331315 5.377725 4.632877 2.479370 4.293469 5.918209 5.891374 5.876530 0.000000 8.416879 6.118735 8.352629 7.171833 6.156382 7.118986 8.258571 7.401602 9.714646 7.304552 10.169951 9.981020 5.399120 3.886891 3.415683 3.392947 2.152054 4.669179 2.154644 1.084562 5.213505 7.480562 6.851461 8.010367 9.285259 8.108351 6.558823 10.459530 6.514323 7.505744 8.236048 11.219502 10.188435 9.665297 9.922051 9.405026 11.029761 5.892049 5.843415 4.292361 2.469997 5.419691 5.255282 4.666652 2.491324 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.294,1.2373,-.1846;.4232,.4937,-1.1532;-2.6133,-.1036,.3016;-1.0481,1.4235,.5448;-.2268,.1971,.0881;-1.3272,-.8847,-.0623;-2.6213,.1209,1.832;-1.4926,1.1699,2.0053;-3.9304,-.5936,-.2972;-.4476,2.7807,.2727;-3.9457,-.5662,-1.8307;-4.2747,-1.9956,.2251;1.3637,-.5079,-1.5782;2.5479,-.6549,-.6486;3.4612,.4029,-.4578;2.7282,-1.8563,.0434;4.5314,.2097,.4229;3.3,1.7246,-1.1664;3.7997,-2.0352,.9181;4.7052,-.9938,1.1077;.527,-.0617,.8355;-1.3584,-1.2284,-1.0964;-1.1714,-1.7481,.5845;-2.4378,-.8034,2.3804;-3.5891,.5192,2.1444;-1.872,2.0986,2.4352;-.6659,.8205,2.6264;-4.7002,.1018,.0599;.4913,2.8835,.8228;-.2397,2.9184,-.789;-1.1298,3.5661,.6073;-4.9411,-.8334,-2.1975;-3.6976,.424,-2.219;-3.2362,-1.2844,-2.2521;-4.3248,-2.0241,1.3165;-3.5278,-2.727,-.0997;-5.2454,-2.3154,-.1639;1.6855,-.1834,-2.57;.8594,-1.4739,-1.6896;2.0139,-2.6599,-.1055;5.2425,1.0163,.5711;3.1127,1.5882,-2.2355;2.4507,2.2843,-.7651;4.1961,2.3376,-1.0524;3.9224,-2.9745,1.4456;5.5443,-1.114,1.7843; 0.6520200 0.1918104 0.1804446 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= 596 RedAO= T EigKep= 1.38D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.15D-07 NBFU= 594 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= 615 615 615 615 615 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.307392864627 -852.307392865 1 8.483948075172e+02 -5.298280780610e+03 1.939864843745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245951938 LenY= 4245571866 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14227 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= 820000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.89D-14 1.00D-09 XBig12= 1.86D+02 4.64D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.89D-14 1.00D-09 XBig12= 2.12D+01 8.28D-01. 138 vectors produced by pass 2 Test12= 3.89D-14 1.00D-09 XBig12= 1.41D-01 3.31D-02. 138 vectors produced by pass 3 Test12= 3.89D-14 1.00D-09 XBig12= 3.78D-04 1.78D-03. 138 vectors produced by pass 4 Test12= 3.89D-14 1.00D-09 XBig12= 6.42D-07 4.87D-05. 106 vectors produced by pass 5 Test12= 3.89D-14 1.00D-09 XBig12= 8.66D-10 2.10D-06. 23 vectors produced by pass 6 Test12= 3.89D-14 1.00D-09 XBig12= 1.09D-12 7.72D-08. 3 vectors produced by pass 7 Test12= 3.89D-14 1.00D-09 XBig12= 1.25D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 822 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.368 12.088 318.830 26.355 -17.749 286.947 309.677 10.743 320.330 30.271 -21.073 287.708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112151S 2022-11-18T17:44:51.000 -19.12748 -19.12173 -10.22248 -10.21941 -10.21502 -10.21483 -10.18419 -10.17803 -10.17309 -10.17278 -10.17104 -10.17012 -10.16958 -10.15973 -10.15785 -10.15771 -10.15718 -10.15391 -10.15064 -10.14794 -1.05043 -1.02764 -0.86203 -0.80990 -0.79794 -0.77496 -0.76341 -0.75074 -0.74013 -0.69177 -0.67851 -0.67568 -0.66305 -0.61026 -0.59714 -0.59610 -0.57279 -0.55168 -0.53993 -0.50644 -0.50006 -0.48907 -0.48347 -0.46583 -0.45604 -0.44668 -0.43847 -0.43247 -0.42766 -0.42165 -0.41416 -0.40925 -0.40409 -0.39913 -0.39776 -0.38537 -0.38330 -0.37612 -0.36977 -0.36096 -0.35757 -0.35419 -0.35018 -0.34284 -0.33859 -0.33217 -0.32909 -0.32630 -0.31420 -0.30843 -0.29877 -0.27402 -0.25937 -0.25579 -0.24676 -0.02003 -0.01355 0.00501 0.01311 0.01768 0.02086 0.02715 0.03104 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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 O O 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 H H -0.132072 -0.126511 -0.055590 0.300583 -0.058628 -0.585999 -0.346940 -0.597404 0.307406 -0.481561 -0.611950 -0.611800 -0.667815 0.520364 0.260091 -0.171497 -0.294579 -0.596014 -0.319621 -0.078353 0.199390 0.191820 0.190156 0.173954 0.169133 0.167702 0.167669 0.151050 0.175249 0.170060 0.165176 0.154111 0.153643 0.151314 0.153010 0.156369 0.154904 0.199538 0.158064 0.153367 0.153414 0.175056 0.178739 0.162716 0.160271 0.162014 -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 O O C C C C C C C C C C C C C C C C C C -0.132072 -0.126511 -0.055590 0.300583 0.140762 -0.204022 -0.003853 -0.262032 0.458456 0.028924 -0.152882 -0.147517 -0.310214 0.520364 0.260091 -0.018130 -0.141165 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/cinmethy #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cinmethylin CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 1 1 5.6000000 5.6000000 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 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 616 A 596 A 596 928 616 75 75 1657.7541222931 46 46 46 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 -0.0511989688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.978958 0.000000 1.461557 3.419573 0.000000 1.455660 2.431571 2.200213 0.000000 2.330200 1.432199 2.414888 1.545096 0.000000 2.335066 2.480717 1.548145 2.402995 1.550459 0.000000 2.328044 4.280030 1.546765 2.414161 2.963183 2.504806 0.000000 2.332913 3.755504 2.404257 1.547562 2.494908 2.919582 1.550572 0.000000 2.458161 4.568244 1.527565 3.617365 3.806688 2.629986 2.599580 3.788736 0.000000 2.449532 2.832228 3.606909 1.508828 2.599552 3.784295 3.772314 2.586254 4.882630 0.000000 2.947940 4.546380 2.556528 4.242408 4.253810 3.175715 3.954898 4.873065 1.533782 5.278462 0.000000 3.813430 5.492342 2.519070 4.712012 4.605666 3.162927 3.129788 4.574895 1.535237 6.120547 2.525326 0.000000 4.285678 1.438244 4.417503 3.748982 2.409025 3.111472 5.282522 4.880150 5.447636 4.185875 5.315759 6.103817 0.000000 5.219149 2.467435 5.276836 4.321495 2.994542 3.925928 5.785770 5.167112 6.488142 4.650256 6.600894 7.007703 1.512615 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0.6520200 0.1918104 0.1804446 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= 596 RedAO= T EigKep= 1.38D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.15D-07 NBFU= 594 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.307392864468 -852.307392864 1 8.483948101170e+02 -5.298280779807e+03 1.939864840342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245951938 LenY= 4245571866 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. PT1351.800S 2022-11-18T17:45:55.000 -19.12748 -19.12173 -10.22248 -10.21941 -10.21502 -10.21483 -10.18419 -10.17803 -10.17309 -10.17278 -10.17104 -10.17012 -10.16958 -10.15973 -10.15785 -10.15771 -10.15718 -10.15391 -10.15064 -10.14794 -1.05043 -1.02764 -0.86203 -0.80990 -0.79794 -0.77496 -0.76341 -0.75074 -0.74013 -0.69177 -0.67851 -0.67568 -0.66305 -0.61026 -0.59714 -0.59610 -0.57279 -0.55168 -0.53993 -0.50644 -0.50006 -0.48907 -0.48347 -0.46583 -0.45604 -0.44668 -0.43847 -0.43247 -0.42766 -0.42165 -0.41416 -0.40925 -0.40409 -0.39913 -0.39776 -0.38537 -0.38330 -0.37612 -0.36977 -0.36096 -0.35757 -0.35419 -0.35018 -0.34284 -0.33859 -0.33217 -0.32909 -0.32630 -0.31420 -0.30843 -0.29877 -0.27402 -0.25937 -0.25579 -0.24676 -0.02003 -0.01355 0.00501 0.01311 0.01768 0.02086 0.02715 0.03104 0.03516 0.03955 0.04328 0.04435 0.04953 0.05370 0.05910 0.06282 0.06751 0.06839 0.07406 0.07711 0.07937 0.08204 0.08470 0.08634 0.09306 0.09613 0.10086 0.10500 0.10539 0.10758 0.11372 0.11610 0.11805 0.12229 0.12585 0.12866 0.13063 0.13397 0.13612 0.13811 0.14495 0.14834 0.14891 0.15275 0.15913 0.16059 0.16130 0.16459 0.17021 0.17251 0.17516 0.17820 0.17873 0.18240 0.18310 0.18798 0.19074 0.19118 0.19608 0.19869 0.20147 0.20306 0.20610 0.20786 0.21252 0.21652 0.21814 0.21971 0.22359 0.22479 0.22804 0.22902 0.23207 0.23481 0.23947 0.24126 0.24630 0.24782 0.25072 0.25328 0.25684 0.25931 0.26079 0.26300 0.26426 0.26917 0.26981 0.27239 0.27683 0.27959 0.28453 0.28678 0.28890 0.29361 0.29796 0.29965 0.30567 0.30918 0.31354 0.31792 0.32123 0.32303 0.32544 0.32848 0.33368 0.33878 0.34071 0.34500 0.35062 0.35448 0.36088 0.36628 0.36760 0.36854 0.37695 0.38027 0.38532 0.38886 0.39509 0.40405 0.40773 0.40853 0.42092 0.42462 0.43053 0.43800 0.44486 0.45142 0.46762 0.46832 0.48189 0.49692 0.50800 0.51465 0.51715 0.52563 0.53243 0.54356 0.54737 0.55037 0.55365 0.55669 0.56232 0.56778 0.57173 0.57311 0.58242 0.59151 0.59828 0.60038 0.60956 0.61257 0.61425 0.62478 0.62563 0.63746 0.64363 0.64619 0.65192 0.65841 0.66468 0.67028 0.67536 0.67905 0.68165 0.68891 0.69258 0.69605 0.70060 0.70392 0.70612 0.70999 0.71539 0.72043 0.72396 0.72675 0.72975 0.73634 0.74019 0.74052 0.74594 0.74764 0.75193 0.75946 0.76362 0.76720 0.76998 0.77579 0.78238 0.78534 0.79348 0.80047 0.80972 0.81409 0.82211 0.82673 0.83060 0.83411 0.84004 0.84183 0.85484 0.86742 0.86923 0.89005 0.89967 0.90682 0.92050 0.93593 0.94588 0.95274 0.96272 0.97273 0.98089 0.98692 0.99452 1.01537 1.03011 1.03137 1.04124 1.04997 1.05873 1.06822 1.08056 1.08859 1.10151 1.10992 1.12686 1.14075 1.14780 1.16517 1.16661 1.17216 1.18576 1.21189 1.21485 1.24245 1.25211 1.26178 1.28684 1.29121 1.29731 1.31254 1.33027 1.34592 1.36576 1.37831 1.39860 1.41963 1.42618 1.44664 1.45501 1.45954 1.46569 1.47575 1.47837 1.48546 1.48835 1.49667 1.50096 1.50706 1.51066 1.51639 1.52703 1.53031 1.53504 1.54517 1.54841 1.55663 1.56715 1.57216 1.57505 1.58752 1.58823 1.59178 1.59437 1.60050 1.61726 1.62045 1.62351 1.63190 1.64072 1.64598 1.65152 1.65485 1.65630 1.65899 1.66952 1.67446 1.68565 1.69841 1.70528 1.71404 1.72186 1.72646 1.73477 1.73949 1.74384 1.75324 1.75381 1.76484 1.76899 1.77214 1.78799 1.79093 1.79480 1.80617 1.81294 1.82583 1.82771 1.83465 1.84310 1.84835 1.85275 1.86345 1.87175 1.88315 1.90109 1.90766 1.91270 1.92632 1.92961 1.93363 1.94476 1.94532 1.95117 1.95813 1.96522 1.97487 1.98421 1.99505 2.02060 2.02917 2.03911 2.04505 2.05190 2.05359 2.07076 2.08616 2.09759 2.10877 2.12096 2.13386 2.13696 2.15399 2.16204 2.16527 2.16969 2.17850 2.18647 2.20466 2.22177 2.22947 2.25169 2.25688 2.26920 2.29115 2.29729 2.31142 2.31783 2.32630 2.33710 2.35224 2.38133 2.38718 2.39335 2.40276 2.41037 2.41805 2.43164 2.43859 2.46028 2.47359 2.48476 2.49688 2.51191 2.52053 2.52835 2.53113 2.53997 2.54728 2.55247 2.55632 2.56321 2.56674 2.57160 2.58902 2.59618 2.60281 2.60736 2.62916 2.64851 2.65547 2.66687 2.66898 2.67412 2.67836 2.69585 2.70374 2.70688 2.71222 2.71562 2.73087 2.73497 2.73713 2.74534 2.75669 2.75841 2.77676 2.78107 2.78411 2.79306 2.81830 2.82688 2.83224 2.84189 2.85137 2.86241 2.88184 2.88502 2.90069 2.91315 2.91719 2.92749 2.93481 2.95083 2.96332 2.96760 2.97719 2.98311 3.00113 3.01178 3.03720 3.05231 3.05961 3.06625 3.09851 3.10610 3.12197 3.13095 3.14190 3.16470 3.17398 3.19967 3.21384 3.22249 3.24638 3.25743 3.26546 3.28574 3.30797 3.31108 3.34782 3.37012 3.39284 3.40176 3.42763 3.46296 3.54883 3.57822 3.59174 3.65617 3.68160 3.70540 3.75347 3.78274 3.80821 3.81395 3.81925 3.83674 3.84610 3.84808 3.85947 3.87216 3.90171 3.98399 4.04013 4.05061 4.06287 4.08286 4.08991 4.11789 4.16640 4.17913 4.18277 4.21600 4.30467 4.31248 4.32033 4.32920 4.38913 4.44103 4.48169 4.85445 5.19267 5.23291 5.44206 5.49774 5.64611 5.73633 23.61606 23.77528 23.83249 23.85115 23.89801 23.92048 23.93362 23.95584 23.97287 23.97971 23.98936 24.00267 24.00477 24.02393 24.04117 24.08829 24.09653 24.19072 49.98704 50.01998 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 O O 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 H H -0.132072 -0.126511 -0.055590 0.300583 -0.058628 -0.585999 -0.346940 -0.597404 0.307406 -0.481561 -0.611950 -0.611800 -0.667815 0.520364 0.260091 -0.171498 -0.294579 -0.596014 -0.319621 -0.078353 0.199390 0.191820 0.190156 0.173954 0.169133 0.167702 0.167669 0.151050 0.175249 0.170060 0.165176 0.154111 0.153643 0.151314 0.153010 0.156369 0.154904 0.199538 0.158064 0.153367 0.153414 0.175056 0.178739 0.162716 0.160271 0.162014 -0.00000 1.3488 -2.7295 2.5809 3.9913 -121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607 -0.0327 1.1383 -1.1056 8.5128 -2.0082 2.2607 -3.4263 1.3551 -5.9977 11.2659 3.5447 27.8518 1.1120 -1.2311 8.3447 -15.8166 -6440.0096 -1491.5052 -1040.4917 139.4922 135.2645 -18.6579 -7.2265 -31.9233 -4.9913 -1357.8354 -1258.7334 -419.0969 -34.9811 13.7853 -9.5311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-11-18T00:00:00.000 0 Wavefunction cinmethylin CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.3073929 RMSD=3.206e-09 Dipole=-0.6647607,0.3881857,1.3686841 Quadrupole=-3.2895127,5.473918,-2.1844053,3.035236,3.6732626,0.5693492 PG=C01 [X(C18H26O2)] 0 2.5245025392 -0.0597836785 -0.7541044075 0 -0.4138305791 -0.2204726066 -1.2173168902 0 2.4332900157 1.0684644606 0.1704951351 0 1.6011569663 -0.9539684546 -0.0708675626 0 0.321583763 -0.091250474 0.0048375965 0 0.9078306557 1.3312228447 0.196687173 0 2.8276477351 0.3991651365 1.5080313202 0 2.2085543455 -1.0137814375 1.3512569301 0 3.3390594664 2.2113930885 -0.284203364 0 1.4846921173 -2.2774366033 -0.7860102409 0 3.0553447172 2.6749074177 -1.7184796157 0 3.2558722752 3.3909833228 0.694878165 0 -1.715299808 0.3909530778 -1.1876321646 0 -2.6614675852 -0.2548906095 -0.1998789781 0 -3.0775649681 -1.5935101178 -0.3566187608 0 -3.1172003527 0.4863461407 0.8943987793 0 -3.9461894152 -2.1380781462 0.5958525648 0 -2.5995478993 -2.4405852297 -1.509494921 0 -3.9830965749 -0.0691276806 1.8362170267 0 -4.3981685937 -1.3900851969 1.6838747016 0 -0.3086853395 -0.4092587948 0.8386870608 0 0.6059907671 1.9631578772 -0.6387887117 0 0.5863937559 1.8064040997 1.1234073092 0 2.4394478248 0.9462599568 2.3675507874 0 3.9154595667 0.3520655605 1.5937487719 0 2.9730451621 -1.7918591859 1.3864974561 0 1.4540263511 -1.244092942 2.105569997 0 4.3615388907 1.8148501614 -0.2542449419 0 0.775454465 -2.9192606719 -0.2568702774 0 1.1315135232 -2.1471866458 -1.8095671863 0 2.4550646127 -2.7797731381 -0.8046912888 0 3.7940201108 3.4232357525 -2.0204092577 0 3.1056590042 1.845873167 -2.4277429354 0 2.0667561319 3.1356071987 -1.8033900823 0 3.5102280605 3.0935797736 1.7153918682 0 2.2478968576 3.8175678089 0.7067976909 0 3.9486744927 4.1814418522 0.3932105316 0 -2.0914105527 0.2927270293 -2.208173069 0 -1.6234188213 1.459866116 -0.9664165112 0 -2.7832626748 1.5127799166 1.0086366803 0 -4.2762661995 -3.1655592124 0.4797460832 0 -2.6918805541 -1.9122960835 -2.462900489 0 -1.5441904018 -2.7021485011 -1.3933736509 0 -3.1744854173 -3.3662315478 -1.5750886059 0 -4.3254496203 0.5220365673 2.6781762479 0 -5.0707844431 -1.8395777698 2.4062446693 Gaussian 16 18-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5245,-.0598,-.7541;-.4138,-.2205,-1.2173;2.4333,1.0685,.1705;1.6012,-.954,-.0709;.3216,-.0912,.0048;.9078,1.3312,.1967;2.8276,.3992,1.508;2.2086,-1.0138,1.3513;3.3391,2.2114,-.2842;1.4847,-2.2774,-.786;3.0553,2.6749,-1.7185;3.2559,3.391,.6949;-1.7153,.391,-1.1876;-2.6615,-.2549,-.1999;-3.0776,-1.5935,-.3566;-3.1172,.4863,.8944;-3.9462,-2.1381,.5959;-2.5995,-2.4406,-1.5095;-3.9831,-.0691,1.8362;-4.3982,-1.3901,1.6839;-.3087,-.4093,.8387;.606,1.9632,-.6388;.5864,1.8064,1.1234;2.4394,.9463,2.3676;3.9155,.3521,1.5937;2.973,-1.7919,1.3865;1.454,-1.2441,2.1056;4.3615,1.8149,-.2542;.7755,-2.9193,-.2569;1.1315,-2.1472,-1.8096;2.4551,-2.7798,-.8047;3.794,3.4232,-2.0204;3.1057,1.8459,-2.4277;2.0668,3.1356,-1.8034;3.5102,3.0936,1.7154;2.2479,3.8176,.7068;3.9487,4.1814,.3932;-2.0914,.2927,-2.2082;-1.6234,1.4599,-.9664;-2.7833,1.5128,1.0086;-4.2763,-3.1656,.4797;-2.6919,-1.9123,-2.4629;-1.5442,-2.7021,-1.3934;-3.1745,-3.3662,-1.5751;-4.3255,.522,2.6782;-5.0708,-1.8396,2.4062; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/cinmethy #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum cinmethylin CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 1 1 5.6000000 5.6000000 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 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 616 A 596 A 596 928 616 75 75 1657.7541222931 46 46 46 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 -0.0511989688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.978958 0.000000 1.461557 3.419573 0.000000 1.455660 2.431571 2.200213 0.000000 2.330200 1.432199 2.414888 1.545096 0.000000 2.335066 2.480717 1.548145 2.402995 1.550459 0.000000 2.328044 4.280030 1.546765 2.414161 2.963183 2.504806 0.000000 2.332913 3.755504 2.404257 1.547562 2.494908 2.919582 1.550572 0.000000 2.458161 4.568244 1.527565 3.617365 3.806688 2.629986 2.599580 3.788736 0.000000 2.449532 2.832228 3.606909 1.508828 2.599552 3.784295 3.772314 2.586254 4.882630 0.000000 2.947940 4.546380 2.556528 4.242408 4.253810 3.175715 3.954898 4.873065 1.533782 5.278462 0.000000 3.813430 5.492342 2.519070 4.712012 4.605666 3.162927 3.129788 4.574895 1.535237 6.120547 2.525326 0.000000 4.285678 1.438244 4.417503 3.748982 2.409025 3.111472 5.282522 4.880150 5.447636 4.185875 5.315759 6.103817 0.000000 5.219149 2.467435 5.276836 4.321495 2.994542 3.925928 5.785770 5.167112 6.488142 4.650256 6.600894 7.007703 1.512615 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0.6520200 0.1918104 0.1804446 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= 596 RedAO= T EigKep= 1.38D-06 NBF= 596 NBsUse= 594 1.00D-06 EigRej= 9.15D-07 NBFU= 594 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= 616 616 616 616 616 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.307392864469 -852.307392864 1 8.483948101170e+02 -5.298280779807e+03 1.939864840342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245951938 LenY= 4245571866 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 5.1969 238.57 0.0059 0.000 74 76 -0.32735 74 77 0.29118 75 76 0.41656 75 77 0.34630 -852.116411433 2 Singlet-A 5.6830 218.17 0.0155 0.000 72 76 0.19675 73 76 0.55762 74 76 -0.28402 75 76 -0.20581 75 77 0.13348 3 Singlet-A 5.7561 215.40 0.0300 0.000 73 76 0.34392 74 76 0.23847 74 77 0.19927 75 76 0.37964 75 77 -0.35469 4 Singlet-A 5.9653 207.84 0.0014 0.000 72 77 0.18956 73 77 0.64679 74 77 -0.19616 5 Singlet-A 6.1177 202.66 0.0052 0.000 75 78 0.63935 75 79 0.22842 75 80 0.16901 6 Singlet-A 6.3019 196.74 0.0069 0.000 72 76 0.65774 73 76 -0.19322 74 76 0.11163 7 Singlet-A 6.3533 195.15 0.1222 0.000 74 77 0.22510 74 78 0.58110 74 79 0.18277 74 80 0.14905 75 76 -0.13369 8 Singlet-A 6.3957 193.85 0.4351 0.000 74 77 0.46129 74 78 -0.24623 74 80 -0.12841 74 81 -0.10197 75 76 -0.28992 75 77 -0.13387 75 80 -0.12661 9 Singlet-A 6.4530 192.13 0.7000 0.000 73 76 0.14736 74 76 0.45580 74 77 0.10318 75 77 0.42955 10 Singlet-A 6.5081 190.51 0.0201 0.000 72 77 -0.37229 73 77 0.10943 73 78 0.53484 75 79 0.14394 PT47374.800S 2022-11-18T18:19:03.000 -19.12748 -19.12173 -10.22248 -10.21941 -10.21502 -10.21483 -10.18419 -10.17803 -10.17309 -10.17278 -10.17104 -10.17012 -10.16958 -10.15973 -10.15785 -10.15771 -10.15718 -10.15391 -10.15064 -10.14794 -1.05043 -1.02764 -0.86203 -0.80990 -0.79794 -0.77496 -0.76341 -0.75074 -0.74013 -0.69177 -0.67851 -0.67568 -0.66305 -0.61026 -0.59714 -0.59610 -0.57279 -0.55168 -0.53993 -0.50644 -0.50006 -0.48907 -0.48347 -0.46583 -0.45604 -0.44668 -0.43847 -0.43247 -0.42766 -0.42165 -0.41416 -0.40925 -0.40409 -0.39913 -0.39776 -0.38537 -0.38330 -0.37612 -0.36977 -0.36096 -0.35757 -0.35419 -0.35018 -0.34284 -0.33859 -0.33217 -0.32909 -0.32630 -0.31420 -0.30843 -0.29877 -0.27402 -0.25937 -0.25579 -0.24676 -0.02003 -0.01355 0.00501 0.01311 0.01768 0.02086 0.02715 0.03104 0.03516 0.03955 0.04328 0.04435 0.04953 0.05370 0.05910 0.06282 0.06751 0.06839 0.07406 0.07711 0.07937 0.08204 0.08470 0.08634 0.09306 0.09613 0.10086 0.10500 0.10539 0.10758 0.11372 0.11610 0.11805 0.12229 0.12585 0.12866 0.13063 0.13397 0.13612 0.13811 0.14495 0.14834 0.14891 0.15275 0.15913 0.16059 0.16130 0.16459 0.17021 0.17251 0.17516 0.17820 0.17873 0.18240 0.18310 0.18798 0.19074 0.19118 0.19608 0.19869 0.20147 0.20306 0.20610 0.20786 0.21252 0.21652 0.21814 0.21971 0.22359 0.22479 0.22804 0.22902 0.23207 0.23481 0.23947 0.24126 0.24630 0.24782 0.25072 0.25328 0.25684 0.25931 0.26079 0.26300 0.26426 0.26917 0.26981 0.27239 0.27683 0.27959 0.28453 0.28678 0.28890 0.29361 0.29796 0.29965 0.30567 0.30918 0.31354 0.31792 0.32123 0.32303 0.32544 0.32848 0.33368 0.33878 0.34071 0.34500 0.35062 0.35448 0.36088 0.36628 0.36760 0.36854 0.37695 0.38027 0.38532 0.38886 0.39509 0.40405 0.40773 0.40853 0.42092 0.42462 0.43053 0.43800 0.44486 0.45142 0.46762 0.46832 0.48189 0.49692 0.50800 0.51465 0.51715 0.52563 0.53243 0.54356 0.54737 0.55037 0.55365 0.55669 0.56232 0.56778 0.57173 0.57311 0.58242 0.59151 0.59828 0.60038 0.60956 0.61257 0.61425 0.62478 0.62563 0.63746 0.64363 0.64619 0.65192 0.65841 0.66468 0.67028 0.67536 0.67905 0.68165 0.68891 0.69258 0.69605 0.70060 0.70392 0.70612 0.70999 0.71539 0.72043 0.72396 0.72675 0.72975 0.73634 0.74019 0.74052 0.74594 0.74764 0.75193 0.75946 0.76362 0.76720 0.76998 0.77579 0.78238 0.78534 0.79348 0.80047 0.80972 0.81409 0.82211 0.82673 0.83060 0.83411 0.84004 0.84183 0.85484 0.86742 0.86923 0.89005 0.89967 0.90682 0.92050 0.93593 0.94588 0.95274 0.96272 0.97273 0.98089 0.98692 0.99452 1.01537 1.03011 1.03137 1.04124 1.04997 1.05873 1.06822 1.08056 1.08859 1.10151 1.10992 1.12686 1.14075 1.14780 1.16517 1.16661 1.17216 1.18576 1.21189 1.21485 1.24245 1.25211 1.26178 1.28684 1.29121 1.29731 1.31254 1.33027 1.34592 1.36576 1.37831 1.39860 1.41963 1.42618 1.44664 1.45501 1.45954 1.46569 1.47575 1.47837 1.48546 1.48835 1.49667 1.50096 1.50706 1.51066 1.51639 1.52703 1.53031 1.53504 1.54517 1.54841 1.55663 1.56715 1.57216 1.57505 1.58752 1.58823 1.59178 1.59437 1.60050 1.61726 1.62045 1.62351 1.63190 1.64072 1.64598 1.65152 1.65485 1.65630 1.65899 1.66952 1.67446 1.68565 1.69841 1.70528 1.71404 1.72186 1.72646 1.73477 1.73949 1.74384 1.75324 1.75381 1.76484 1.76899 1.77214 1.78799 1.79093 1.79480 1.80617 1.81294 1.82583 1.82771 1.83465 1.84310 1.84835 1.85275 1.86345 1.87175 1.88315 1.90109 1.90766 1.91270 1.92632 1.92961 1.93363 1.94476 1.94532 1.95117 1.95813 1.96522 1.97487 1.98421 1.99505 2.02060 2.02917 2.03911 2.04505 2.05190 2.05359 2.07076 2.08616 2.09759 2.10877 2.12096 2.13386 2.13696 2.15399 2.16204 2.16527 2.16969 2.17850 2.18647 2.20466 2.22177 2.22947 2.25169 2.25688 2.26920 2.29115 2.29729 2.31142 2.31783 2.32630 2.33710 2.35224 2.38133 2.38718 2.39335 2.40276 2.41037 2.41805 2.43164 2.43859 2.46028 2.47359 2.48476 2.49688 2.51191 2.52053 2.52835 2.53113 2.53997 2.54728 2.55247 2.55632 2.56321 2.56674 2.57160 2.58902 2.59618 2.60281 2.60736 2.62916 2.64851 2.65547 2.66687 2.66898 2.67412 2.67836 2.69585 2.70374 2.70688 2.71222 2.71562 2.73087 2.73497 2.73713 2.74534 2.75669 2.75841 2.77676 2.78107 2.78411 2.79306 2.81830 2.82688 2.83224 2.84189 2.85137 2.86241 2.88184 2.88502 2.90069 2.91315 2.91719 2.92749 2.93481 2.95083 2.96332 2.96760 2.97719 2.98311 3.00113 3.01178 3.03720 3.05231 3.05961 3.06625 3.09851 3.10610 3.12197 3.13095 3.14190 3.16470 3.17398 3.19967 3.21384 3.22249 3.24638 3.25743 3.26546 3.28574 3.30797 3.31108 3.34782 3.37012 3.39284 3.40176 3.42763 3.46296 3.54883 3.57822 3.59174 3.65617 3.68160 3.70540 3.75347 3.78274 3.80821 3.81395 3.81925 3.83674 3.84610 3.84808 3.85947 3.87216 3.90171 3.98399 4.04013 4.05061 4.06287 4.08286 4.08991 4.11789 4.16640 4.17913 4.18277 4.21600 4.30467 4.31248 4.32033 4.32920 4.38913 4.44103 4.48169 4.85445 5.19267 5.23291 5.44206 5.49774 5.64611 5.73633 23.61606 23.77528 23.83249 23.85115 23.89801 23.92048 23.93362 23.95584 23.97287 23.97971 23.98936 24.00267 24.00477 24.02393 24.04117 24.08829 24.09653 24.19072 49.98704 50.01998 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 O O 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 H H -0.132072 -0.126511 -0.055590 0.300583 -0.058628 -0.585999 -0.346940 -0.597404 0.307406 -0.481561 -0.611950 -0.611800 -0.667815 0.520364 0.260091 -0.171498 -0.294579 -0.596014 -0.319621 -0.078353 0.199390 0.191820 0.190156 0.173954 0.169133 0.167702 0.167669 0.151050 0.175249 0.170060 0.165176 0.154111 0.153643 0.151314 0.153010 0.156369 0.154904 0.199538 0.158064 0.153367 0.153414 0.175056 0.178739 0.162716 0.160271 0.162014 -0.00000 1.3488 -2.7295 2.5809 3.9913 -121.2158 -120.0448 -122.2887 8.5128 -2.0082 2.2607 -0.0327 1.1383 -1.1056 8.5128 -2.0082 2.2607 -3.4263 1.3551 -5.9977 11.2659 3.5447 27.8518 1.1120 -1.2311 8.3447 -15.8166 -6440.0096 -1491.5052 -1040.4917 139.4922 135.2645 -18.6579 -7.2265 -31.9233 -4.9913 -1357.8354 -1258.7334 -419.0969 -34.9811 13.7853 -9.5311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-11-18T00:00:00.000 0 Electronic spectrum cinmethylin CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.3073929 RMSD=3.099e-09 PG=C01 [X(C18H26O2)] 0 2.5245025392 -0.0597836785 -0.7541044075 0 -0.4138305791 -0.2204726066 -1.2173168902 0 2.4332900157 1.0684644606 0.1704951351 0 1.6011569663 -0.9539684546 -0.0708675626 0 0.321583763 -0.091250474 0.0048375965 0 0.9078306557 1.3312228447 0.196687173 0 2.8276477351 0.3991651365 1.5080313202 0 2.2085543455 -1.0137814375 1.3512569301 0 3.3390594664 2.2113930885 -0.284203364 0 1.4846921173 -2.2774366033 -0.7860102409 0 3.0553447172 2.6749074177 -1.7184796157 0 3.2558722752 3.3909833228 0.694878165 0 -1.715299808 0.3909530778 -1.1876321646 0 -2.6614675852 -0.2548906095 -0.1998789781 0 -3.0775649681 -1.5935101178 -0.3566187608 0 -3.1172003527 0.4863461407 0.8943987793 0 -3.9461894152 -2.1380781462 0.5958525648 0 -2.5995478993 -2.4405852297 -1.509494921 0 -3.9830965749 -0.0691276806 1.8362170267 0 -4.3981685937 -1.3900851969 1.6838747016 0 -0.3086853395 -0.4092587948 0.8386870608 0 0.6059907671 1.9631578772 -0.6387887117 0 0.5863937559 1.8064040997 1.1234073092 0 2.4394478248 0.9462599568 2.3675507874 0 3.9154595667 0.3520655605 1.5937487719 0 2.9730451621 -1.7918591859 1.3864974561 0 1.4540263511 -1.244092942 2.105569997 0 4.3615388907 1.8148501614 -0.2542449419 0 0.775454465 -2.9192606719 -0.2568702774 0 1.1315135232 -2.1471866458 -1.8095671863 0 2.4550646127 -2.7797731381 -0.8046912888 0 3.7940201108 3.4232357525 -2.0204092577 0 3.1056590042 1.845873167 -2.4277429354 0 2.0667561319 3.1356071987 -1.8033900823 0 3.5102280605 3.0935797736 1.7153918682 0 2.2478968576 3.8175678089 0.7067976909 0 3.9486744927 4.1814418522 0.3932105316 0 -2.0914105527 0.2927270293 -2.208173069 0 -1.6234188213 1.459866116 -0.9664165112 0 -2.7832626748 1.5127799166 1.0086366803 0 -4.2762661995 -3.1655592124 0.4797460832 0 -2.6918805541 -1.9122960835 -2.462900489 0 -1.5441904018 -2.7021485011 -1.3933736509 0 -3.1744854173 -3.3662315478 -1.5750886059 0 -4.3254496203 0.5220365673 2.6781762479 0 -5.0707844431 -1.8395777698 2.4062446693 Gaussian 16 18-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C18H26O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;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/rA:46nO0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5245,-.0598,-.7541;-.4138,-.2205,-1.2173;2.4333,1.0685,.1705;1.6012,-.954,-.0709;.3216,-.0912,.0048;.9078,1.3312,.1967;2.8276,.3992,1.508;2.2086,-1.0138,1.3513;3.3391,2.2114,-.2842;1.4847,-2.2774,-.786;3.0553,2.6749,-1.7185;3.2559,3.391,.6949;-1.7153,.391,-1.1876;-2.6615,-.2549,-.1999;-3.0776,-1.5935,-.3566;-3.1172,.4863,.8944;-3.9462,-2.1381,.5959;-2.5995,-2.4406,-1.5095;-3.9831,-.0691,1.8362;-4.3982,-1.3901,1.6839;-.3087,-.4093,.8387;.606,1.9632,-.6388;.5864,1.8064,1.1234;2.4394,.9463,2.3676;3.9155,.3521,1.5937;2.973,-1.7919,1.3865;1.454,-1.2441,2.1056;4.3615,1.8149,-.2542;.7755,-2.9193,-.2569;1.1315,-2.1472,-1.8096;2.4551,-2.7798,-.8047;3.794,3.4232,-2.0204;3.1057,1.8459,-2.4277;2.0668,3.1356,-1.8034;3.5102,3.0936,1.7154;2.2479,3.8176,.7068;3.9487,4.1814,.3932;-2.0914,.2927,-2.2082;-1.6234,1.4599,-.9664;-2.7833,1.5128,1.0086;-4.2763,-3.1656,.4797;-2.6919,-1.9123,-2.4629;-1.5442,-2.7021,-1.3934;-3.1745,-3.3662,-1.5751;-4.3255,.522,2.6782;-5.0708,-1.8396,2.4062; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/30_herbicides/cinmethy #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cinmethylin CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 1 1 5.6000000 5.6000000 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 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 1134 A 1014 A 1014 1446 1134 75 75 1657.7541222931 46 46 46 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 -0.0511989688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.978958 0.000000 1.461557 3.419573 0.000000 1.455660 2.431571 2.200213 0.000000 2.330200 1.432199 2.414888 1.545096 0.000000 2.335066 2.480717 1.548145 2.402995 1.550459 0.000000 2.328044 4.280030 1.546765 2.414161 2.963183 2.504806 0.000000 2.332913 3.755504 2.404257 1.547562 2.494908 2.919582 1.550572 0.000000 2.458161 4.568244 1.527565 3.617365 3.806688 2.629986 2.599580 3.788736 0.000000 2.449532 2.832228 3.606909 1.508828 2.599552 3.784295 3.772314 2.586254 4.882630 0.000000 2.947940 4.546380 2.556528 4.242408 4.253810 3.175715 3.954898 4.873065 1.533782 5.278462 0.000000 3.813430 5.492342 2.519070 4.712012 4.605666 3.162927 3.129788 4.574895 1.535237 6.120547 2.525326 0.000000 4.285678 1.438244 4.417503 3.748982 2.409025 3.111472 5.282522 4.880150 5.447636 4.185875 5.315759 6.103817 0.000000 5.219149 2.467435 5.276836 4.321495 2.994542 3.925928 5.785770 5.167112 6.488142 4.650256 6.600894 7.007703 1.512615 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0.6520200 0.1918104 0.1804446 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= 1014 RedAO= T EigKep= 1.16D-06 NBF= 1014 NBsUse= 1011 1.00D-06 EigRej= 8.57D-07 NBFU= 1011 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= 1126 1126 1126 1126 1126 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -852.314005299269 -852.360867952605 -0.046862653337 -852.360871907790 -0.000003955185 -852.361064029306 -0.000192121515 -852.361071053861 -0.000007024556 -852.361072214695 -0.000001160834 -852.361072298148 -0.000000083453 -852.361072310571 -0.000000012423 -852.361072310677 -0.000000000106 -852.361072310833 -0.000000000156 -852.361072310604 0.000000000230 -852.361072311 11 8.481867984429e+02 -5.298290304456e+03 1.940028697219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244122894 LenY= 4242835804 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. PT36388.400S 2022-11-18T18:44:29.000 -19.12702 -19.12114 -10.22068 -10.21782 -10.21307 -10.21278 -10.18301 -10.17664 -10.17169 -10.17132 -10.16964 -10.16880 -10.16843 -10.15830 -10.15646 -10.15608 -10.15588 -10.15255 -10.14943 -10.14680 -1.04711 -1.02456 -0.86031 -0.80864 -0.79623 -0.77357 -0.76192 -0.74953 -0.73856 -0.69058 -0.67787 -0.67455 -0.66172 -0.60896 -0.59607 -0.59496 -0.57145 -0.55036 -0.53836 -0.50505 -0.49876 -0.48787 -0.48241 -0.46459 -0.45503 -0.44586 -0.43735 -0.43169 -0.42680 -0.42082 -0.41345 -0.40821 -0.40337 -0.39859 -0.39702 -0.38488 -0.38260 -0.37538 -0.36919 -0.36016 -0.35742 -0.35340 -0.34940 -0.34186 -0.33752 -0.33132 -0.32852 -0.32579 -0.31328 -0.30760 -0.29769 -0.27339 -0.25881 -0.25551 -0.24650 -0.02009 -0.01383 0.00368 0.01205 0.01626 0.01980 0.02629 0.02989 0.03415 0.03808 0.04164 0.04297 0.04781 0.05230 0.05759 0.06121 0.06630 0.06701 0.07214 0.07553 0.07813 0.08089 0.08334 0.08463 0.09155 0.09479 0.09971 0.10277 0.10437 0.10594 0.11206 0.11438 0.11599 0.12012 0.12403 0.12665 0.12808 0.13179 0.13395 0.13682 0.14310 0.14534 0.14680 0.15101 0.15596 0.15741 0.15823 0.16216 0.16678 0.16810 0.17209 0.17388 0.17576 0.17945 0.18055 0.18347 0.18573 0.18710 0.19142 0.19452 0.19608 0.19885 0.20150 0.20326 0.20751 0.21040 0.21226 0.21274 0.21702 0.21951 0.22169 0.22256 0.22420 0.22784 0.23212 0.23536 0.24053 0.24266 0.24515 0.24525 0.24709 0.25063 0.25362 0.25540 0.25634 0.26023 0.26137 0.26520 0.26906 0.27180 0.27543 0.27714 0.27939 0.28391 0.29091 0.29239 0.29649 0.29779 0.30448 0.30615 0.30893 0.30999 0.31354 0.31881 0.32066 0.32544 0.32671 0.33248 0.33478 0.33869 0.34317 0.34349 0.34698 0.34866 0.35397 0.35706 0.35972 0.36370 0.36729 0.37116 0.37863 0.38207 0.38389 0.38609 0.38856 0.39524 0.40069 0.40114 0.40683 0.41647 0.42024 0.42285 0.42703 0.42842 0.43499 0.43920 0.44311 0.44817 0.45262 0.45619 0.46020 0.46653 0.47134 0.47559 0.47695 0.48293 0.48774 0.49184 0.49315 0.49633 0.49700 0.51079 0.51251 0.51563 0.51623 0.52268 0.52824 0.53404 0.54117 0.54586 0.55029 0.55177 0.55342 0.55730 0.56304 0.56437 0.56817 0.57486 0.57736 0.58026 0.58150 0.58270 0.58627 0.58850 0.59430 0.59956 0.60095 0.60234 0.60670 0.61051 0.61329 0.61736 0.62275 0.62706 0.62822 0.62979 0.63606 0.64014 0.64201 0.64449 0.64793 0.65439 0.65800 0.65914 0.66156 0.66671 0.67434 0.67577 0.68089 0.68401 0.68696 0.69391 0.69763 0.69829 0.70058 0.70361 0.70563 0.71209 0.71580 0.72267 0.72673 0.73063 0.73818 0.74218 0.74884 0.75071 0.76104 0.76277 0.76342 0.77087 0.77902 0.77951 0.78521 0.79355 0.79985 0.80266 0.80457 0.81003 0.81360 0.82039 0.82458 0.82578 0.83608 0.83766 0.84384 0.84766 0.85267 0.85784 0.86593 0.86844 0.87173 0.87783 0.88198 0.88817 0.89405 0.89986 0.90809 0.91462 0.91873 0.92554 0.93222 0.94080 0.94363 0.95118 0.96010 0.96464 0.97088 0.97749 0.98113 0.98915 0.99874 1.00285 1.00514 1.00875 1.00964 1.01683 1.02685 1.03393 1.04363 1.05159 1.05911 1.06919 1.07331 1.07717 1.08415 1.08863 1.09083 1.09878 1.10214 1.10665 1.11142 1.11903 1.12537 1.12735 1.13338 1.13802 1.14336 1.14891 1.15189 1.15572 1.16316 1.16382 1.16665 1.17273 1.17616 1.18095 1.18973 1.19469 1.19716 1.20145 1.20464 1.20788 1.21185 1.21704 1.21851 1.23014 1.23310 1.23774 1.24510 1.24771 1.25190 1.25495 1.26457 1.26620 1.27108 1.27479 1.27615 1.27986 1.28418 1.28952 1.29562 1.30064 1.30723 1.30939 1.31354 1.31913 1.32350 1.33429 1.33953 1.34265 1.34871 1.35175 1.35970 1.36721 1.37037 1.37266 1.37859 1.38623 1.39398 1.39560 1.39689 1.40178 1.40719 1.41161 1.41892 1.41967 1.42362 1.42789 1.43225 1.43684 1.44402 1.44956 1.45787 1.46247 1.46554 1.46643 1.47576 1.48188 1.48403 1.48832 1.49182 1.49997 1.50744 1.51241 1.51739 1.52022 1.52365 1.52804 1.53203 1.53511 1.54331 1.54700 1.55479 1.55806 1.56208 1.56475 1.56952 1.57267 1.58384 1.58717 1.59619 1.59747 1.60214 1.61383 1.62218 1.62378 1.63027 1.64086 1.64923 1.65292 1.66276 1.66452 1.67050 1.67824 1.68388 1.68496 1.69140 1.70365 1.71268 1.71361 1.73694 1.74226 1.75634 1.75684 1.76239 1.77116 1.77859 1.78946 1.79253 1.79472 1.80532 1.81135 1.81800 1.82874 1.84516 1.84938 1.85946 1.86930 1.88246 1.88487 1.89646 1.90715 1.91419 1.91963 1.93454 1.94293 1.94769 1.96331 1.97536 1.97847 1.98631 1.99259 1.99868 2.01089 2.01904 2.02205 2.02752 2.03621 2.03995 2.05054 2.05577 2.06914 2.07543 2.08288 2.08671 2.09209 2.09844 2.10536 2.11009 2.11483 2.12329 2.13802 2.14078 2.14770 2.15776 2.17018 2.18237 2.18418 2.18664 2.19783 2.20312 2.21947 2.24238 2.24856 2.24944 2.27997 2.28398 2.30020 2.30976 2.31806 2.32504 2.33305 2.34850 2.35661 2.36922 2.38125 2.39504 2.41347 2.42575 2.43266 2.44039 2.44353 2.44821 2.47408 2.47953 2.48843 2.50014 2.50742 2.51319 2.52459 2.53462 2.53841 2.54656 2.56207 2.57581 2.60053 2.61103 2.64087 2.66990 2.69474 2.71964 2.74066 2.75021 2.76843 2.77416 2.78554 2.79963 2.80458 2.80762 2.81714 2.82386 2.82957 2.83358 2.84151 2.85854 2.86477 2.87496 2.87737 2.88296 2.89378 2.89798 2.90193 2.90918 2.91124 2.91324 2.92559 2.92909 2.93394 2.94242 2.96123 2.96470 2.97466 2.98018 2.98439 2.99173 3.00186 3.00291 3.00868 3.01635 3.01994 3.03914 3.04146 3.05105 3.06183 3.06622 3.07146 3.08273 3.08393 3.10465 3.11048 3.12313 3.12644 3.13087 3.14393 3.14541 3.15554 3.15818 3.16855 3.17688 3.18335 3.19137 3.20166 3.21260 3.22232 3.22375 3.22796 3.24045 3.24873 3.25449 3.26379 3.26676 3.27054 3.27200 3.28591 3.29027 3.29526 3.29739 3.30343 3.30808 3.30873 3.31889 3.32367 3.33021 3.33859 3.34507 3.35570 3.35848 3.36503 3.37647 3.38233 3.38532 3.39281 3.40334 3.40658 3.41409 3.41746 3.42858 3.43049 3.44806 3.45443 3.45815 3.46990 3.47261 3.47711 3.48859 3.50207 3.51406 3.51988 3.52946 3.53510 3.53585 3.54710 3.55591 3.56913 3.57080 3.57371 3.58702 3.59276 3.61353 3.62663 3.64201 3.64357 3.64757 3.66531 3.67700 3.68813 3.70236 3.70765 3.71291 3.71790 3.73771 3.75262 3.75960 3.77226 3.77589 3.79098 3.80119 3.80715 3.81112 3.81810 3.82843 3.84510 3.85168 3.86900 3.88999 3.89623 3.91993 3.92361 3.92982 3.93801 3.94691 3.95659 3.96345 3.96763 3.97599 3.99862 4.02529 4.03837 4.05882 4.06366 4.07003 4.07951 4.08195 4.09225 4.10331 4.11010 4.12307 4.14479 4.15097 4.15690 4.18179 4.18307 4.20116 4.21079 4.21358 4.22675 4.25220 4.28563 4.29947 4.30560 4.31291 4.31793 4.32072 4.32365 4.33173 4.33816 4.34724 4.35811 4.37229 4.37436 4.38374 4.38565 4.38755 4.39084 4.39792 4.40115 4.40599 4.41418 4.42304 4.42817 4.43343 4.44201 4.45090 4.46231 4.46570 4.47330 4.47712 4.48612 4.49028 4.49765 4.49978 4.51065 4.51772 4.52123 4.54183 4.54687 4.55954 4.56080 4.57808 4.58272 4.58847 4.59441 4.59681 4.61229 4.62599 4.63548 4.63926 4.65907 4.67018 4.67274 4.68656 4.68926 4.69334 4.69839 4.71392 4.72838 4.74382 4.74837 4.76144 4.77485 4.77804 4.78758 4.79596 4.80364 4.81461 4.82940 4.84089 4.84616 4.86482 4.87459 4.89539 4.90774 4.92598 4.93337 4.97546 4.98683 4.99971 5.01372 5.02986 5.04046 5.10670 5.13884 5.22415 5.24333 5.29437 5.32621 5.33542 5.35293 5.35639 5.41444 5.45015 5.47618 5.49569 5.50954 5.51922 5.57389 5.59175 5.62976 5.65669 5.67681 5.72310 5.74022 5.75237 5.76844 5.77669 5.78462 5.79577 5.80791 5.81411 5.81925 5.83210 5.84256 5.84459 5.84725 5.85503 5.86438 5.87558 5.88996 5.89838 5.91401 5.92824 5.94176 5.95977 5.97202 5.99514 6.01943 6.04191 6.07788 6.18135 6.20911 6.27616 6.45477 6.51988 6.56160 6.61388 6.69387 7.10233 7.12897 7.16198 7.18855 7.19577 7.21123 7.22102 7.26025 7.28455 7.29893 7.30917 7.31665 7.32019 7.32627 7.33035 7.34045 7.35713 7.35988 7.36375 7.37702 7.40831 7.44633 7.45978 7.46617 7.47535 7.49024 7.50059 7.52158 7.52605 7.54683 7.56005 7.56785 7.58880 7.59835 7.61117 7.63704 7.65624 7.67173 7.69792 7.70493 7.71968 7.75412 7.76740 7.77209 7.78667 7.83646 7.84133 7.86515 7.88022 7.90001 7.90316 7.94013 7.95084 7.96475 7.97049 7.97643 7.99542 8.00100 8.04401 8.05791 8.10384 8.11305 8.13060 8.15776 8.16008 8.19099 8.22761 8.24435 8.25833 8.29751 8.32191 8.35146 8.37699 8.41556 8.42228 8.43374 8.44944 8.49142 8.50177 8.55993 8.59609 8.60610 8.68836 8.70377 8.77421 8.82573 8.89816 9.04126 9.17809 9.39727 14.51707 14.54923 14.56596 14.60097 14.64502 14.68483 14.93848 15.00015 15.12139 15.20875 23.97714 24.23891 24.37011 24.41553 24.43172 24.45008 24.46533 24.46928 24.47776 24.54568 24.55812 24.57483 24.74997 24.96262 24.97734 25.35229 25.39929 25.77452 50.33204 50.37860 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 O O 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 H H -0.925581 -0.664456 0.313297 0.397103 0.392031 -0.655657 -0.033074 -0.188764 -0.111119 -0.524420 -0.547518 -0.476444 -0.195688 0.770100 0.594559 -0.420418 -0.591896 -0.651203 -0.350047 -0.292418 0.182345 0.160860 0.175176 0.170782 0.139625 0.137044 0.156897 0.117219 0.178381 0.162722 0.155691 0.149335 0.162352 0.171265 0.161167 0.170811 0.151595 0.176090 0.139943 0.151788 0.140119 0.180137 0.217061 0.145685 0.153885 0.153636 -0.00000 1.2726 -2.5867 2.4579 3.7884 -121.1420 -120.1182 -122.1952 8.1831 -2.0456 2.1406 0.0098 1.0336 -1.0434 8.1831 -2.0456 2.1406 -4.3813 1.6508 -6.2076 10.6433 4.2936 26.6032 1.2085 -0.9354 7.9314 -15.1910 -6441.6483 -1495.1150 -1041.2284 132.9794 128.6255 -19.7101 -6.8097 -32.0920 -5.1812 -1358.7888 -1259.3683 -419.5516 -33.7573 13.7164 -9.4480 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 APULGAR 2022-11-18T00:00:00.000 0 Single Point cinmethylin CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-852.3610723 RMSD=2.090e-09 Dipole=-0.627012,0.3672779,1.3013323 Quadrupole=-3.1139444,5.2003066,-2.0863621,2.9313003,3.6031449,0.5785159 PG=C01 [X(C18H26O2)] 0 2.5245025392 -0.0597836785 -0.7541044075 0 -0.4138305791 -0.2204726066 -1.2173168902 0 2.4332900157 1.0684644606 0.1704951351 0 1.6011569663 -0.9539684546 -0.0708675626 0 0.321583763 -0.091250474 0.0048375965 0 0.9078306557 1.3312228447 0.196687173 0 2.8276477351 0.3991651365 1.5080313202 0 2.2085543455 -1.0137814375 1.3512569301 0 3.3390594664 2.2113930885 -0.284203364 0 1.4846921173 -2.2774366033 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