Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization dimethomorph_Z CONF15 water EM64L-G16RevC.01 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 102 102 734 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C21H22ClNO4)] C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 365.68199999999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6259,.2395,.6941;3.6683,-3.5869,1.6928;1.6016,-1.4275,-1.9659;3.341,2.1441,.6018;2.4601,4.2114,-.645;1.7526,-2.9219,-.273;1.341,-3.3916,1.0391;3.0749,-3.3917,-.6506;2.4108,-3.0616,2.0643;4.0807,-3.0764,.4409;1.1179,-1.956,-.9654;-.7628,-.3876,-.3823;-.2614,-1.6255,-.5156;.0567,.8387,-.4455;-2.211,-.2225,-.1252;1.3225,.8863,.1524;-.4125,1.966,-1.1023;2.1074,2.019,.0653;-2.6709,.7081,.8073;-3.1493,-.9989,-.8046;1.6253,3.1549,-.6165;.3664,3.1154,-1.1916;-4.0233,.8486,1.0712;-4.506,-.8647,-.5577;-4.9318,.0597,.3825;3.9691,.9724,1.0877;2.0196,5.3922,-1.2908;1.176,-4.4719,1.002;.4074,-2.9239,1.3433;3.3873,-2.9321,-1.5846;3.029,-4.4727,-.8118;2.4711,-1.9712,2.1911;2.1426,-3.4989,3.0268;5.0402,-3.5351,.1992;4.2311,-1.9906,.5024;-.9204,-2.472,-.3541;1.6753,.028,.7101;-1.3875,1.9611,-1.5715;-1.9677,1.3261,1.3501;-2.8232,-1.708,-1.5546;-.027,3.9714,-1.7227;-4.3602,1.5663,1.8066;-5.2188,-1.4685,-1.1024;3.4579,.5598,1.9612;4.9769,1.2588,1.3789;4.0305,.2029,.3139;1.8262,5.2284,-2.3537;2.8243,6.1164,-1.1899;1.1197,5.7995,-.8238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4713978/Gau-38516.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4713978/" chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF15/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimethomorph_Z CONF15 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7318 1.4126 1.4136 1.2306 1.351 1.4155 1.3468 1.4161 1.4531 1.4531 1.3473 1.5181 1.0935 1.0876 1.5174 1.0868 1.0939 1.0994 1.0906 1.0906 1.0979 1.488 1.3423 1.4762 1.4801 1.0849 1.4007 1.3866 1.3953 1.3945 1.3808 1.0826 1.3914 1.082 1.4098 1.3851 1.0822 1.3855 1.0824 1.3846 1.0814 1.3864 1.0814 1.3855 1.0814 1.093 1.0874 1.0929 1.0927 1.0873 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.9979 117.6976 118.0993 112.824 124.2133 121.7962 109.8739 109.3576 110.9027 110.1199 108.8139 107.7447 110.4306 110.3752 108.6393 109.8583 109.8224 107.6612 111.6472 110.5051 107.57 109.4022 109.6068 108.0233 111.632 107.5199 110.3351 109.6575 109.6712 107.9303 122.7225 120.9776 116.1429 123.6734 119.055 117.2553 125.5328 115.7687 118.5518 120.775 120.5136 118.7113 120.8611 120.7677 118.3703 120.973 119.1682 119.842 120.8371 120.4448 118.7091 124.7454 115.4474 119.806 121.1156 120.1284 118.7501 121.2022 119.9766 118.8096 115.4886 125.2467 119.2646 120.3911 118.7962 120.8115 119.176 120.0723 120.7517 119.1108 120.1068 120.7791 119.5065 119.4731 121.0191 112.2885 106.5659 111.3897 108.5909 109.0476 108.8452 111.9402 106.432 111.8461 108.7283 109.0164 108.7629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 59.0505 -62.9556 179.3395 -58.3184 -178.6285 63.9014 11.3132 -169.0748 -66.9396 174.2834 55.6996 -178.6643 1.204 -62.1183 179.2166 60.5617 52.5321 -68.4442 172.8723 -115.2748 123.7489 5.0653 -52.1515 -173.8225 68.349 115.9899 -5.6811 -123.5095 167.9356 -16.5834 1.1762 176.6572 -55.5211 67.1178 -174.6085 64.9954 -172.3657 -54.0921 -177.1184 -54.4795 63.7942 54.3624 173.411 -68.238 176.3385 -64.613 53.738 -65.4274 53.6211 171.9721 -47.913 127.6 136.5211 -47.9659 -10.7948 173.8057 170.7158 -4.6837 -40.0258 139.8126 138.4888 -41.6728 137.746 -41.9098 -40.8398 139.5044 178.2507 -3.2415 -1.5904 176.9173 -178.5553 0.3404 1.2863 -179.818 -178.716 0.3922 0.9479 -179.9439 179.1073 -2.1453 -0.5569 178.1905 -179.4151 0.9886 2.0871 -177.5092 -0.3912 179.2143 -179.3057 0.2998 0.1792 -179.6975 179.8118 -0.0648 -0.7739 179.2152 -179.8941 0.095 0.0014 179.3495 -178.7603 0.5878 179.9026 0.3051 -0.2337 -179.8312 -179.3831 0.1951 0.6279 -179.7939 179.7643 0.186 0.4207 -179.1577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 761 A 734 A 1165 761 2592.7793364577 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.11D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.94D-07 NBFU= 728 Berny optimization. local minimum Step number 34 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00306 0.00488 0.00822 0.01099 0.01258 0.01423 0.01471 0.01776 0.01838 0.01963 0.02011 0.02072 0.02138 0.02165 0.02188 0.02199 0.02218 0.02224 0.02229 0.02235 0.02252 0.02263 0.02274 0.02278 0.02278 0.02285 0.02322 0.02417 0.02469 0.02874 0.03519 0.03922 0.04547 0.05045 0.05266 0.05681 0.05974 0.06040 0.06317 0.06502 0.07383 0.08951 0.09082 0.09131 0.09319 0.10172 0.10189 0.10729 0.10771 0.10824 0.11690 0.11915 0.13444 0.14812 0.15735 0.15882 0.15968 0.15999 0.16002 0.16005 0.16014 0.16026 0.16037 0.16182 0.16221 0.16236 0.16486 0.16519 0.17406 0.21677 0.21971 0.22008 0.22577 0.23045 0.23284 0.23511 0.23974 0.24397 0.24720 0.24739 0.24969 0.25186 0.25650 0.25784 0.26715 0.27662 0.29280 0.29765 0.30928 0.31587 0.32120 0.33871 0.34052 0.34210 0.34346 0.34385 0.34398 0.34505 0.34560 0.34665 0.34749 0.34780 0.35108 0.35128 0.35218 0.35239 0.35378 0.35628 0.35716 0.35747 0.35788 0.35826 0.35868 0.35909 0.35977 0.36396 0.36923 0.37859 0.39928 0.42043 0.42647 0.42787 0.42847 0.43203 0.43559 0.44623 0.45944 0.46926 0.47075 0.47463 0.47672 0.48037 0.48665 0.50298 0.55806 0.56643 0.58973 0.59834 0.79538 0.91090 -9.03851769e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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2.08328 2.10159 2.08310 2.09847 2.07461 2.10390 2.10467 2.07499 2.10323 2.10490 2.08145 2.08108 2.12062 1.93682 1.84264 1.93867 1.91404 1.91707 1.91323 1.93648 1.84270 1.93725 1.91402 1.91831 1.91368 1.01133 -1.11522 3.10956 -1.01436 -3.11582 1.10693 -0.03506 3.09743 -1.04351 -3.11610 1.09447 3.13762 -0.01682 -1.06166 -3.13408 1.07668 0.95647 -1.13759 3.06547 -1.81784 2.37129 0.29116 -0.96656 -3.09249 1.12037 1.81897 -0.30697 -2.37730 2.82054 -0.41366 0.07690 3.12588 -0.96742 1.15459 -3.02990 1.11120 -3.04998 -0.95128 -3.09064 -0.96864 1.13007 0.98008 3.04095 -1.13875 3.09860 -1.12372 0.97977 -1.08853 0.97233 3.07583 -0.82333 2.26188 2.40975 -0.78822 -0.20148 2.99861 2.98446 -0.09864 -0.84209 2.31340 2.25622 -0.87147 2.48833 -0.64688 -0.61127 2.53671 3.14095 -0.01753 -0.01427 3.11043 -3.12336 0.00212 0.03194 -3.12576 -3.11435 0.01323 0.02103 -3.13457 3.12072 -0.04331 -0.01463 3.10453 3.12179 -0.01036 -0.00276 -3.13492 -0.02497 3.12345 3.13260 -0.00217 0.01410 -3.11538 -3.13612 0.01758 -0.01374 3.12844 -3.14145 0.00073 0.00115 3.13030 -3.11823 0.01092 -3.12844 0.00626 -0.00013 3.13458 -3.13312 -0.00039 0.00789 3.14062 3.13932 0.00659 0.01018 -3.12255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000627 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.040753e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7668 1.435 1.4366 1.2469 1.3705 1.4356 1.3679 1.4356 1.4698 1.4679 1.358 1.5267 1.0935 1.088 1.5235 1.0873 1.0938 1.0971 1.0908 1.0906 1.0969 1.4897 1.3486 1.4865 1.4867 1.0846 1.4056 1.3937 1.4033 1.4034 1.3882 1.0804 1.3966 1.0833 1.4145 1.3916 1.083 1.3914 1.0833 1.392 1.0812 1.391 1.0826 1.3911 1.0826 1.0938 1.0887 1.0927 1.0936 1.0886 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.4925 118.0038 118.0398 112.1014 123.5449 120.8493 109.595 108.4583 110.7746 109.8997 109.4234 108.6714 109.8664 109.836 107.9661 110.5463 109.6755 108.9025 111.4181 109.4962 106.6818 109.9444 110.1216 109.1031 110.9437 106.644 109.6371 110.5169 109.8771 109.1561 122.1287 120.9888 116.6656 122.7267 119.8782 117.3488 125.1871 115.3365 119.3992 120.2505 120.854 118.8908 120.5889 121.1323 118.2778 120.9307 119.0976 119.9646 120.6586 120.0939 119.2412 124.5432 115.7367 119.7181 121.2371 119.8504 118.9077 121.2183 119.8859 118.8836 115.8356 124.7976 119.3628 120.4122 119.3529 120.2337 118.8666 120.5446 120.5888 118.8881 120.5062 120.6018 119.2585 119.2372 121.5024 110.9714 105.5755 111.0772 109.6668 109.8404 109.6202 110.9521 105.5788 110.9959 109.6653 109.9112 109.6459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 57.9452 -63.8966 178.1648 -58.1179 -178.5228 63.4227 -2.0019 177.4757 -59.7901 -178.5411 62.7075 179.7724 -0.9638 -60.8286 -179.5697 61.6892 54.8015 -65.1799 175.6374 -104.1514 135.8673 16.6846 -55.3784 -177.185 64.1936 104.2169 -17.5898 -136.2111 161.6007 -23.7051 4.4048 179.099 -55.4293 66.1526 -173.6005 63.6673 -174.7509 -54.5039 -177.0803 -55.4984 64.7485 56.1531 174.2319 -65.2467 177.5351 -64.3862 56.1353 -62.3699 55.7089 176.2303 -47.1718 129.5994 138.0694 -45.1594 -11.5434 171.8063 170.9977 -5.6526 -48.2452 132.5527 129.2742 -49.9279 142.5683 -37.0649 -35.025 145.3418 179.9667 -1.0014 -0.8156 178.2162 -178.9582 0.1197 1.829 -179.0931 -178.4386 0.7583 1.2049 -179.5981 178.8034 -2.4819 -0.838 177.8766 178.863 -0.5951 -0.1604 -179.6186 -1.431 178.9611 179.4833 -0.1246 0.809 -178.4973 -179.6865 1.0072 -0.787 179.2463 -179.9914 0.0419 0.0657 179.3528 -178.6616 0.6255 -179.246 0.3584 -0.0063 179.5981 -179.5147 -0.0221 0.452 179.9446 179.8703 0.3775 0.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0557844339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6259,.2395,.6941;3.6683,-3.5869,1.6929;1.6016,-1.4275,-1.9659;3.341,2.1441,.6018;2.4601,4.2114,-.645;1.7526,-2.9219,-.273;1.341,-3.3916,1.0391;3.0749,-3.3917,-.6506;2.4107,-3.0616,2.0643;4.0807,-3.0764,.4408;1.1179,-1.956,-.9654;-.7628,-.3876,-.3823;-.2614,-1.6255,-.5156;.0567,.8387,-.4454;-2.211,-.2224,-.1252;1.3225,.8863,.1524;-.4125,1.966,-1.1023;2.1074,2.019,.0653;-2.6709,.7081,.8073;-3.1493,-.9989,-.8046;1.6253,3.1549,-.6165;.3665,3.1154,-1.1916;-4.0233,.8486,1.0712;-4.506,-.8646,-.5577;-4.9318,.0597,.3825;3.9691,.9724,1.0877;2.0196,5.3922,-1.2908;1.176,-4.4719,1.002;.4074,-2.9239,1.3433;3.3873,-2.9321,-1.5846;3.029,-4.4727,-.8118;2.4711,-1.9712,2.1911;2.1426,-3.4989,3.0268;5.0402,-3.5351,.1992;4.2311,-1.9906,.5024;-.9204,-2.472,-.3541;1.6753,.028,.7101;-1.3875,1.9611,-1.5715;-1.9677,1.3261,1.3501;-2.8232,-1.708,-1.5546;-.027,3.9714,-1.7227;-4.3602,1.5663,1.8066;-5.2188,-1.4685,-1.1024;3.4579,.5598,1.9613;4.9769,1.2588,1.3789;4.0305,.2029,.3139;1.8262,5.2284,-2.3537;2.8243,6.1164,-1.1899;1.1197,5.7995,-.8238; 0.000000 11.027676 0.000000 8.806014 4.724518 0.000000 10.147641 5.843149 4.730289 0.000000 10.006147 8.230364 5.854839 2.569850 0.000000 9.007173 2.824333 2.263161 5.380805 7.177929 0.000000 8.762120 2.425302 3.599364 5.902143 7.867233 1.453147 0.000000 10.445015 2.425347 2.785407 5.681984 7.627903 1.453139 2.421043 0.000000 9.717784 1.412618 4.423567 5.486680 7.761363 2.432274 1.518053 2.814463 0.000000 11.211197 1.413591 3.828515 5.275128 7.544356 2.440002 2.821957 1.517422 2.329124 0.000000 8.218320 4.028704 1.230586 4.920289 6.319863 1.347260 2.475551 2.447407 3.474587 3.465670 0.000000 5.993970 5.846098 3.029797 4.921278 5.621919 3.572414 3.933225 4.881024 4.817437 5.600633 2.517365 0.000000 6.741556 4.915981 2.369233 5.332509 6.441423 2.407423 2.846675 3.777320 3.982282 4.676937 1.487958 1.342258 0.000000 6.805492 6.099310 3.135936 3.686108 4.146208 4.128880 4.663470 5.200690 5.201168 5.683814 3.034252 1.476214 2.485586 0.000000 4.513916 7.013682 4.401894 6.079002 6.461279 4.797867 4.900582 6.185546 5.849400 6.931938 3.846196 1.480136 2.433549 2.524138 0.000000 7.993010 5.280658 3.149470 2.420428 3.603638 3.855959 4.368818 4.692224 4.519429 4.836728 3.061050 2.501403 3.043665 1.400669 3.713780 0.000000 6.694293 7.436480 4.039632 4.126096 3.674576 5.409931 6.030261 6.408664 6.578381 6.927955 4.212287 2.486041 3.642249 1.386581 2.996461 2.398014 0.000000 8.934897 6.042492 4.032393 1.351021 2.331390 4.965168 5.550677 5.542938 5.468131 5.477046 4.223979 3.772255 4.385296 2.420606 4.869228 1.380848 2.777794 0.000000 3.984252 7.708230 5.523225 6.184441 6.380364 5.823364 5.740740 7.207474 6.450844 7.748618 4.959352 2.501317 3.605768 3.004406 1.395337 4.050651 3.213938 5.010134 0.000000 3.983271 7.708094 4.909492 7.347115 7.657471 5.292366 5.411696 6.670015 6.587810 7.624970 4.376188 2.499471 2.969202 3.712682 1.394538 4.946355 4.045867 6.123483 2.396021 0.000000 8.848647 7.413426 4.777056 2.334413 1.346783 6.087832 6.758538 6.705249 6.815277 6.780564 5.147865 4.278630 5.140202 2.802596 5.134697 2.414426 2.408764 1.409771 5.145019 6.331322 0.000000 7.792250 8.008988 4.771109 3.606635 2.425524 6.262157 6.947422 7.069002 7.275689 7.402665 5.131796 3.768420 4.829838 2.415851 4.349943 2.773006 1.391360 2.411001 4.360795 5.425631 1.384585 0.000000 2.699337 8.900646 6.785621 7.492139 7.502547 7.027459 6.837820 8.445654 7.594263 9.026550 6.200487 3.777820 4.774029 4.352846 2.421339 5.424332 4.360143 6.322020 1.385082 2.774120 6.330420 5.434074 0.000000 2.698143 8.904803 6.293071 8.483682 8.619738 6.594231 6.566767 7.991513 7.716421 8.923071 5.743353 3.777586 4.312505 4.871605 2.422074 6.127118 5.006591 7.241619 2.775703 1.385541 7.331646 6.323260 2.412783 0.000000 1.731819 9.432770 7.100176 8.534225 8.540070 7.348564 7.189597 8.779887 8.153777 9.542778 6.517625 4.262151 5.045749 5.116463 2.782103 6.312915 5.124757 7.313744 2.390153 2.388979 7.319450 6.315646 1.386406 1.385512 0.000000 10.627560 4.609118 4.548538 1.415458 3.971194 4.682928 5.094453 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7337,-.5601,-.6923;-4.0672,-3.0153,-1.1493;-1.65,-.9777,2.2123;-2.8703,2.3443,-1.2426;-1.9679,4.4478,.0029;-1.9893,-2.7057,.7636;-1.717,-3.3259,-.5409;-3.3807,-2.9013,1.1885;-2.7128,-2.8039,-1.5737;-4.3278,-2.3826,.1139;-1.2325,-1.7108,1.2941;.8116,-.4602,.5124;.1731,-1.6099,.8111;.1065,.8429,.3927;2.2716,-.4749,.2327;-1.0661,.9456,-.3756;.6009,1.9837,1.0225;-1.7363,2.1553,-.4965;2.8178,.3578,-.756;3.1375,-1.3229,.9405;-1.2425,3.3003,.1713;-.0765,3.2011,.9251;4.1775,.3318,-1.0511;4.5006,-1.356,.6633;5.0037,-.528,-.335;-3.3823,1.2276,-1.9855;-1.5118,5.6376,.6641;-1.8214,-4.4095,-.4377;-.7042,-3.1033,-.8701;-3.5544,-2.3873,2.1307;-3.5413,-3.9732,1.3347;-2.5462,-1.7335,-1.7466;-2.5925,-3.3407,-2.5157;-5.362,-2.614,.3717;-4.2168,-1.2961,.0117;.7129,-2.5489,.7543;-1.4362,.07,-.889;1.5112,1.9299,1.6073;2.1739,1.027,-1.3132;2.7492,-1.9515,1.7328;.317,4.0689,1.4361;4.5849,.9705,-1.8244;5.1597,-2.0069,1.2236;-2.6432,.8642,-2.7052;-4.2553,1.6047,-2.5156;-3.6808,.4154,-1.3183;-1.4977,5.5012,1.749;-2.2307,6.4118,.4015;-.5171,5.9248,.3119; 0.1948196 0.1117526 0.0800610 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= 750 750 750 750 750 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.12D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 6.65D-07 NBFU= 729 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= 749 749 749 749 749 MxSgAt= 49 MxSgA2= 49. 1 7.94047241e-03 -7.42580192e-01 -1.07405400e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014990510 0.001659072 0.002844864 0.007079640 -0.007076302 0.007517295 0.009322425 0.008626713 -0.018321869 0.008428937 0.006775595 0.002747733 0.009795877 0.005184157 0.002806283 0.000507971 -0.001639405 -0.001250307 -0.006664442 -0.003064732 0.005147478 0.004975919 -0.003581962 -0.005833916 -0.010073504 0.005004799 0.008265616 0.008673571 0.004834893 -0.010157223 -0.011674771 -0.003973251 0.011982293 -0.000892067 0.002340795 0.000514845 -0.001061182 -0.004626247 -0.001160617 -0.000454672 -0.002548402 0.001015417 0.002338641 -0.000540754 -0.000509662 0.001756560 -0.004983699 0.004070623 -0.004005406 0.002319013 -0.002945864 -0.007544943 -0.000407897 -0.003505092 0.002077525 0.003233123 0.003139518 -0.000040498 -0.003742891 -0.003684699 -0.004407587 -0.006893567 0.000459773 -0.004108053 0.003745271 -0.003644146 -0.000346103 0.003683112 0.003750913 -0.002442553 -0.003436547 -0.003133881 0.007418989 -0.000756632 -0.001243847 0.006975321 -0.010229253 0.004964898 -0.002165188 0.011448462 -0.005352933 0.001182094 -0.001390237 -0.000384311 -0.000056447 0.000679311 -0.000147212 -0.000712454 0.001386240 -0.000412178 -0.000386128 -0.001330017 0.001199858 0.001592195 0.000507482 -0.001023482 0.000657836 -0.000963452 0.000414487 0.000355160 -0.001003637 0.000684251 -0.000997125 0.000171416 0.001534593 0.001122797 -0.000503796 0.000176173 0.000266949 0.000718258 -0.001095000 -0.000771636 -0.000408781 -0.000022143 0.000953816 0.000348020 -0.000075639 0.000640823 -0.000378403 -0.000455953 0.000931300 0.000469261 0.000170960 -0.001022537 0.000486692 0.000572302 -0.001189879 -0.000258868 -0.000188823 -0.001710832 0.000533940 0.000734848 0.001029988 0.001536412 0.000163059 -0.000919760 0.000507023 -0.001520018 0.000031765 -0.001860108 -0.001061246 0.001677096 0.000103541 0.000720990 -0.001154917 -0.000703761 0.001530992 0.018321869 0.004405400 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1629.70998383486 -1629.70998526655 -0.000001431697 -1629.70998526888 -0.000000002328 -1629.70998527909 -0.000000010212 -1629.70998527934 -0.000000000243 -1629.70998527928 0.000000000059 -1629.70998527950 -0.000000000224 -1629.70998527937 0.000000000130 -1629.70998528 8 1.623644615386e+03 -8.990163807757e+03 3.151953371310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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) PT198456.100S 2023-01-19T00:11:44.000 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 47 48 49 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.340426 -0.239807 -0.420930 -0.260061 -0.265366 0.203336 -0.150623 -0.049167 -0.346698 -0.339160 -0.539470 1.035006 -0.175097 0.711017 0.668756 0.047317 -0.815443 -0.804861 -0.700571 -0.624976 -0.193834 -0.000191 -0.676033 -0.559615 0.680063 -0.254309 -0.254002 0.184283 0.210240 0.189078 0.185071 0.166166 0.187094 0.186860 0.167916 0.196795 0.206319 0.164438 0.175043 0.169005 0.171131 0.182027 0.182660 0.173459 0.180812 0.173426 0.176191 0.180160 0.176120 -0.00000 -101.55992 -19.16187 -19.16043 -19.13601 -19.09848 -14.35158 -10.28409 -10.24347 -10.24090 -10.23972 -10.21739 -10.21669 -10.21509 -10.21410 -10.20583 -10.20424 -10.20132 -10.19670 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2.07273 2.07635 2.08179 2.09008 2.09460 2.09983 2.10368 2.11743 2.12724 2.14107 2.15173 2.16074 2.17049 2.17710 2.18616 2.20525 2.20875 2.21865 2.22455 2.22714 2.24732 2.26080 2.26495 2.27417 2.27686 2.28482 2.29993 2.32376 2.32815 2.33949 2.35642 2.35887 2.40387 2.40708 2.41801 2.42500 2.44302 2.45297 2.45968 2.46062 2.46929 2.47169 2.48963 2.49745 2.50808 2.52179 2.53886 2.54398 2.54761 2.55243 2.55883 2.56046 2.56456 2.57893 2.59482 2.60725 2.62026 2.62400 2.63255 2.63640 2.65764 2.67410 2.68205 2.68612 2.69419 2.70221 2.71047 2.71990 2.72927 2.73447 2.74425 2.75139 2.75604 2.76380 2.77272 2.78736 2.79450 2.80466 2.80935 2.81324 2.82098 2.82723 2.83083 2.83470 2.84060 2.85223 2.85605 2.86928 2.88001 2.88783 2.89847 2.90921 2.91207 2.91912 2.92168 2.93201 2.93491 2.94013 2.94281 2.94679 2.95925 2.97107 2.98686 3.00294 3.00694 3.03062 3.03547 3.03935 3.04684 3.07297 3.07674 3.10687 3.13503 3.14011 3.14292 3.15825 3.16309 3.17795 3.19124 3.19511 3.20298 3.21205 3.22240 3.24688 3.25230 3.26215 3.27239 3.31875 3.32641 3.34387 3.36785 3.36850 3.37542 3.40637 3.43176 3.44810 3.46523 3.48885 3.51566 3.53485 3.57060 3.59793 3.61262 3.63329 3.64478 3.69392 3.72282 3.74451 3.78437 3.78753 3.79191 3.80462 3.83338 3.83985 3.84615 3.85082 3.86299 3.88702 3.94782 3.99623 4.03164 4.04167 4.05941 4.07972 4.11281 4.13524 4.14712 4.15680 4.16341 4.16895 4.20395 4.23489 4.28440 4.30959 4.43784 4.45100 4.83657 4.85383 4.86831 5.00384 5.00893 5.06992 5.11165 5.15395 5.27587 5.32240 5.38742 5.49861 5.63659 5.70172 5.79801 5.86060 9.77268 23.54598 23.65813 23.78916 23.83526 23.88039 23.89793 23.91335 23.92368 23.92495 23.94000 23.94643 23.94910 23.95895 23.96134 24.02694 24.05150 24.09548 24.10127 24.16749 24.17549 24.22996 25.82958 26.11656 26.59409 35.56731 49.92647 49.93091 50.01272 50.03240 215.76371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355931 -0.267054 -0.438112 -0.286188 -0.286963 0.181158 -0.210766 -0.091225 -0.305549 -0.299155 -0.548151 1.094034 -0.028761 0.784630 0.537188 0.114518 -0.820848 -0.923495 -0.607355 -0.583124 -0.356105 0.011357 -0.722199 -0.589987 0.736972 -0.252653 -0.251025 0.187964 0.214619 0.190803 0.186831 0.171692 0.190437 0.190176 0.180179 0.199084 0.194432 0.160317 0.182758 0.172741 0.173623 0.184297 0.185633 0.181068 0.185155 0.179748 0.179720 0.182552 0.179098 -0.00000 1.59748628e-01 -8.66534135e-01 -1.16620894e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4060 -2.2025 -2.9642 3.7152 -185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446 -19.9531 25.7189 -5.7658 7.2564 6.5157 3.7446 -158.7996 88.7510 -51.4278 18.0785 -6.4437 38.3090 5.9571 10.1104 65.4363 -5.8704 -11235.4497 -4821.5245 -1289.9034 7.6641 -26.0554 -77.3896 190.8290 86.3052 19.9170 -2836.0558 -1918.8798 -1138.7143 -222.5663 -126.8792 -20.8299 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1629.7099853 4.432E-9 1.666E-6 -15.2626376,18.6897579,-3.4271202,-0.913204,5.0632602,-6.2359865 C01 [X(C21H22Cl1N1O4)] -0.2133969 -0.6873536 1.2721836 0.000000697 -0.000002565 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6414,.3112,.9219;3.8205,-3.3172,1.4514;1.5263,-1.4514,-2.0913;3.2441,2.1144,.8745;2.5403,4.1348,-.6131;1.7211,-3.0102,-.4384;1.4291,-3.4241,.9414;3.0645,-3.4198,-.8654;2.5157,-2.8963,1.875;4.1039,-2.8842,.1112;1.0629,-2.0083,-1.0765;-.7954,-.4378,-.4182;-.3032,-1.6829,-.5793;.0571,.7782,-.4846;-2.2362,-.2456,-.1063;1.2616,.8389,.2373;-.3278,1.8802,-1.246;2.0688,1.967,.185;-2.647,.7639,.7779;-3.2186,-1.0686,-.6783;1.6836,3.0684,-.6147;.4865,3.0122,-1.3228;-3.9888,.9351,1.1043;-4.5653,-.9062,-.3686;-4.9335,.0946,.5247;3.6534,1.0483,1.7445;2.1979,5.2768,-1.4128;1.4059,-4.5168,.9775;.4611,-3.0444,1.2616;3.2601,-3.053,-1.8701;3.0968,-4.513,-.8747;2.4782,-1.8005,1.9111;2.3704,-3.2918,2.8812;5.0947,-3.2661,-.1376;4.1208,-1.788,.0738;-.9435,-2.5373,-.3888;1.5489,-.0022,.8517;-1.2596,1.8602,-1.7983;-1.9109,1.4178,1.2288;-2.934,-1.8336,-1.3907;.1753,3.8485,-1.9333;-4.292,1.7098,1.7971;-5.3145,-1.5408,-.8246;2.9052,.8681,2.5217;4.5827,1.3842,2.2014;3.8326,.1288,1.1819;2.1279,5.0068,-2.4703;3.0093,5.9881,-1.2693;1.256,5.7209,-1.0787; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization dimethomorph_Z CONF15 water EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6414,.3112,.9219;3.8205,-3.3172,1.4514;1.5263,-1.4514,-2.0913;3.2441,2.1144,.8745;2.5403,4.1348,-.6131;1.7211,-3.0102,-.4384;1.4291,-3.4241,.9414;3.0645,-3.4198,-.8654;2.5157,-2.8963,1.875;4.1039,-2.8842,.1112;1.0629,-2.0083,-1.0765;-.7954,-.4378,-.4182;-.3032,-1.6829,-.5793;.0571,.7782,-.4846;-2.2362,-.2456,-.1063;1.2616,.8389,.2373;-.3278,1.8802,-1.246;2.0688,1.967,.185;-2.647,.7639,.7779;-3.2186,-1.0686,-.6783;1.6836,3.0684,-.6147;.4865,3.0122,-1.3228;-3.9888,.9351,1.1043;-4.5653,-.9062,-.3686;-4.9335,.0946,.5247;3.6534,1.0483,1.7445;2.1979,5.2768,-1.4128;1.4059,-4.5168,.9775;.4611,-3.0444,1.2616;3.2601,-3.053,-1.8701;3.0968,-4.513,-.8747;2.4782,-1.8005,1.9111;2.3704,-3.2918,2.8812;5.0947,-3.2661,-.1376;4.1208,-1.788,.0738;-.9435,-2.5373,-.3888;1.5489,-.0022,.8517;-1.2596,1.8602,-1.7983;-1.9109,1.4178,1.2288;-2.934,-1.8336,-1.3907;.1753,3.8485,-1.9333;-4.292,1.7098,1.7971;-5.3145,-1.5408,-.8246;2.9052,.8681,2.5217;4.5827,1.3842,2.2014;3.8326,.1288,1.1819;2.1279,5.0068,-2.4703;3.0093,5.9881,-1.2693;1.256,5.7209,-1.0787; Optimization dimethomorph_Z CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF15/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7668 1.435 1.4366 1.2469 1.3705 1.4356 1.3679 1.4356 1.4698 1.4679 1.358 1.5267 1.0935 1.088 1.5235 1.0873 1.0938 1.0971 1.0908 1.0906 1.0969 1.4897 1.3486 1.4865 1.4867 1.0846 1.4056 1.3937 1.4033 1.4034 1.3882 1.0804 1.3966 1.0833 1.4145 1.3916 1.083 1.3914 1.0833 1.392 1.0812 1.391 1.0826 1.3911 1.0826 1.0938 1.0887 1.0927 1.0936 1.0886 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.4925 118.0038 118.0398 112.1014 123.5449 120.8493 109.595 108.4583 110.7746 109.8997 109.4234 108.6714 109.8664 109.836 107.9661 110.5463 109.6755 108.9025 111.4181 109.4962 106.6818 109.9444 110.1216 109.1031 110.9437 106.644 109.6371 110.5169 109.8771 109.1561 122.1287 120.9888 116.6656 122.7267 119.8782 117.3488 125.1871 115.3365 119.3992 120.2505 120.854 118.8908 120.5889 121.1323 118.2778 120.9307 119.0976 119.9646 120.6586 120.0939 119.2412 124.5432 115.7367 119.7181 121.2371 119.8504 118.9077 121.2183 119.8859 118.8836 115.8356 124.7976 119.3628 120.4122 119.3529 120.2337 118.8666 120.5446 120.5888 118.8881 120.5062 120.6018 119.2585 119.2372 121.5024 110.9714 105.5755 111.0772 109.6668 109.8404 109.6202 110.9521 105.5788 110.9959 109.6653 109.9112 109.6459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 57.9452 -63.8966 178.1648 -58.1179 -178.5228 63.4227 -2.0019 177.4757 -59.7901 -178.5411 62.7075 179.7724 -0.9638 -60.8286 -179.5697 61.6892 54.8015 -65.1799 175.6374 -104.1514 135.8673 16.6846 -55.3784 -177.185 64.1936 104.2169 -17.5898 -136.2111 161.6007 -23.7051 4.4048 179.099 -55.4293 66.1526 -173.6005 63.6673 -174.7509 -54.5039 -177.0803 -55.4984 64.7485 56.1531 174.2319 -65.2467 177.5351 -64.3862 56.1353 -62.3699 55.7089 176.2303 -47.1718 129.5994 138.0694 -45.1594 -11.5434 171.8063 170.9977 -5.6526 -48.2452 132.5527 129.2742 -49.9279 142.5683 -37.0649 -35.025 145.3418 179.9667 -1.0014 -0.8156 178.2162 -178.9582 0.1197 1.829 -179.0931 -178.4386 0.7583 1.2049 -179.5981 178.8034 -2.4819 -0.838 177.8766 178.863 -0.5951 -0.1604 -179.6186 -1.431 178.9611 179.4833 -0.1246 0.809 -178.4973 -179.6865 1.0072 -0.787 179.2463 -179.9914 0.0419 0.0657 179.3528 -178.6616 0.6255 -179.246 0.3584 -0.0063 179.5981 -179.5147 -0.0221 0.452 179.9446 179.8703 0.3775 0.5839 -178.9088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00306 0.00434 0.00468 0.00568 0.00860 0.00942 0.01278 0.01417 0.01434 0.01525 0.01560 0.01628 0.01738 0.01778 0.01834 0.01903 0.01951 0.02033 0.02193 0.02220 0.02254 0.02445 0.02464 0.02575 0.02612 0.02672 0.02717 0.02841 0.02867 0.02935 0.03056 0.03646 0.03943 0.04362 0.04410 0.04603 0.04981 0.05644 0.06018 0.06670 0.07186 0.07756 0.07847 0.08427 0.08453 0.08464 0.08489 0.08527 0.09074 0.10043 0.10188 0.10579 0.11278 0.11506 0.11598 0.11934 0.12042 0.12198 0.12351 0.12499 0.12637 0.12693 0.12814 0.15134 0.16010 0.17830 0.17907 0.18120 0.18223 0.18545 0.18550 0.18572 0.18737 0.18774 0.18955 0.19217 0.19370 0.19432 0.20191 0.20554 0.21662 0.22014 0.22347 0.24199 0.24616 0.24988 0.25281 0.25852 0.26506 0.26881 0.27435 0.29028 0.29861 0.30744 0.31084 0.31618 0.31766 0.31867 0.32634 0.33013 0.33097 0.33139 0.33237 0.33280 0.33728 0.33769 0.33999 0.34239 0.34331 0.34708 0.34734 0.34870 0.35344 0.35489 0.35610 0.35842 0.35879 0.36028 0.36156 0.36170 0.36243 0.36389 0.36670 0.38922 0.40554 0.41355 0.41794 0.42456 0.44629 0.45508 0.46022 0.46052 0.46812 0.48851 0.50165 0.52552 0.55400 0.56573 0.68542 0.80423 Angle between quadratic step and forces= 73.60 degrees. 1 2 0.00017937 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.33870 2.71179 2.71481 2.35632 2.58995 2.71296 2.58499 2.71283 2.77760 2.77391 2.56623 2.88503 2.06649 2.05606 2.87891 2.05468 2.06692 2.07320 2.06136 2.06097 2.07290 2.81518 2.54842 2.80908 2.80940 2.04952 2.65625 2.63364 2.65193 2.65213 2.62333 2.04173 2.63912 2.04719 2.67305 2.62968 2.04664 2.62938 2.04721 2.63052 2.04318 2.62853 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0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 3.33870 2.71179 2.71482 2.35632 2.58995 2.71296 2.58500 2.71282 2.77760 2.77391 2.56622 2.88502 2.06649 2.05605 2.87890 2.05468 2.06692 2.07320 2.06136 2.06097 2.07290 2.81518 2.54841 2.80907 2.80939 2.04952 2.65623 2.63365 2.65192 2.65213 2.62333 2.04172 2.63912 2.04719 2.67304 2.62968 2.04664 2.62938 2.04721 2.63052 2.04318 2.62853 2.04575 2.62888 2.04573 2.06692 2.05737 2.06486 2.06662 2.05716 2.06667 1.94591 2.05957 2.06018 1.95654 2.15630 2.10923 1.91280 1.89295 1.93339 1.91811 1.90980 1.89667 1.91753 1.91700 1.88437 1.92940 1.91419 1.90070 1.94462 1.91107 1.86195 1.91889 1.92198 1.90420 1.93633 1.86129 1.91353 1.92888 1.91772 1.90513 2.13154 2.11165 2.03620 2.14194 2.09230 2.04814 2.18492 2.01300 2.08392 2.09876 2.10932 2.07503 2.10466 2.11417 2.06434 2.11065 2.07865 2.09376 2.10588 2.09604 2.08115 2.17368 2.02000 2.08946 2.11599 2.09178 2.07533 2.11566 2.09241 2.07491 2.02171 2.17812 2.08328 2.10159 2.08310 2.09847 2.07461 2.10390 2.10467 2.07499 2.10323 2.10490 2.08146 2.08108 2.12061 1.93681 1.84264 1.93868 1.91404 1.91706 1.91323 1.93649 1.84270 1.93725 1.91401 1.91830 1.91368 1.01134 -1.11521 3.10957 -1.01435 -3.11581 1.10694 -0.03513 3.09737 -1.04354 -3.11613 1.09444 3.13771 -0.01673 -1.06172 -3.13414 1.07662 0.95646 -1.13761 3.06545 -1.81792 2.37119 0.29106 -0.96654 -3.09247 1.12038 1.81906 -0.30687 -2.37720 2.82061 -0.41359 0.07688 3.12586 -0.96742 1.15458 -3.02991 1.11120 -3.04998 -0.95128 -3.09064 -0.96864 1.13006 0.98007 3.04093 -1.13877 3.09858 -1.12374 0.97975 -1.08855 0.97231 3.07580 -0.82337 2.26183 2.40970 -0.78828 -0.20148 2.99861 2.98444 -0.09865 -0.84212 2.31335 2.25619 -0.87152 2.48839 -0.64681 -0.61121 2.53677 3.14092 -0.01758 -0.01428 3.11040 -3.12335 0.00213 0.03195 -3.12576 -3.11435 0.01323 0.02103 -3.13457 3.12072 -0.04330 -0.01463 3.10453 3.12182 -0.01035 -0.00272 -3.13489 -0.02497 3.12345 3.13261 -0.00216 0.01410 -3.11540 -3.13612 0.01757 -0.01373 3.12844 -3.14145 0.00073 0.00115 3.13030 -3.11823 0.01092 -3.12846 0.00625 -0.00013 3.13458 -3.13312 -0.00039 0.00789 3.14063 3.13932 0.00659 0.01018 -3.12255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000952 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543161e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7668 1.435 1.4366 1.2469 1.3705 1.4356 1.3679 1.4356 1.4698 1.4679 1.358 1.5267 1.0935 1.088 1.5235 1.0873 1.0938 1.0971 1.0908 1.0906 1.0969 1.4897 1.3486 1.4865 1.4867 1.0846 1.4056 1.3937 1.4033 1.4034 1.3882 1.0804 1.3966 1.0833 1.4145 1.3916 1.083 1.3914 1.0833 1.392 1.0812 1.391 1.0826 1.3911 1.0826 1.0938 1.0887 1.0927 1.0936 1.0886 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 111.4925 118.0038 118.0398 112.1014 123.5449 120.8493 109.595 108.4583 110.7746 109.8997 109.4234 108.6714 109.8664 109.836 107.9661 110.5463 109.6755 108.9025 111.4181 109.4962 106.6818 109.9444 110.1216 109.1031 110.9437 106.644 109.6371 110.5169 109.8771 109.1561 122.1287 120.9888 116.6656 122.7267 119.8782 117.3488 125.1871 115.3365 119.3992 120.2505 120.854 118.8908 120.5889 121.1323 118.2778 120.9307 119.0976 119.9646 120.6586 120.0939 119.2412 124.5432 115.7367 119.7181 121.2371 119.8504 118.9077 121.2183 119.8859 118.8836 115.8356 124.7976 119.3628 120.4122 119.3529 120.2337 118.8666 120.5446 120.5888 118.8881 120.5062 120.6018 119.2585 119.2372 121.5024 110.9714 105.5755 111.0772 109.6668 109.8404 109.6202 110.9521 105.5788 110.9959 109.6653 109.9112 109.6459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 57.9452 -63.8966 178.1648 -58.1179 -178.5228 63.4227 -2.0019 177.4757 -59.7901 -178.5411 62.7075 179.7724 -0.9638 -60.8286 -179.5697 61.6892 54.8015 -65.1799 175.6374 -104.1514 135.8673 16.6846 -55.3784 -177.185 64.1936 104.2169 -17.5898 -136.2111 161.6007 -23.7051 4.4048 179.099 -55.4293 66.1526 -173.6005 63.6673 -174.7509 -54.5039 -177.0803 -55.4984 64.7485 56.1531 174.2319 -65.2467 177.5351 -64.3862 56.1353 -62.3699 55.7089 176.2303 -47.1718 129.5994 138.0694 -45.1594 -11.5434 171.8063 170.9977 -5.6526 -48.2452 132.5527 129.2742 -49.9279 142.5683 -37.0649 -35.025 145.3418 179.9667 -1.0014 -0.8156 178.2162 -178.9582 0.1197 1.829 -179.0931 -178.4386 0.7583 1.2049 -179.5981 178.8034 -2.4819 -0.838 177.8766 178.863 -0.5951 -0.1604 -179.6186 -1.431 178.9611 179.4833 -0.1246 0.809 -178.4973 -179.6865 1.0072 -0.787 179.2463 -179.9914 0.0419 0.0657 179.3528 -178.6616 0.6255 -179.246 0.3584 -0.0063 179.5981 -179.5147 -0.0221 0.452 179.9446 179.8703 0.3775 0.5839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2584.8971430378 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560664860 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 11.085872 0.000000 8.882392 4.614709 0.000000 10.048649 5.492458 4.945867 0.000000 10.063780 7.837940 5.866748 2.605842 0.000000 9.100184 2.841302 2.280348 5.504931 7.193915 0.000000 8.893054 2.447469 3.619191 5.828667 7.796699 1.469842 0.000000 10.550749 2.439144 2.782755 5.804015 7.576962 1.467888 2.436941 0.000000 9.749251 1.435015 4.335773 5.161280 7.458443 2.448747 1.526692 2.843437 0.000000 11.239584 1.436618 3.680776 5.129104 7.227424 2.448569 2.852174 1.523452 2.373557 0.000000 8.290333 3.963319 1.246912 5.055794 6.335293 1.357989 2.492096 2.458285 3.407474 3.380158 0.000000 6.044197 5.752652 3.035933 4.949937 5.663348 3.598684 3.964263 4.898065 4.718750 5.501649 2.520571 0.000000 6.811957 4.878441 2.384720 5.395926 6.475548 2.424713 2.888794 3.799962 3.929616 4.619738 1.489730 1.348563 0.000000 6.860431 5.889297 3.116247 3.713438 4.177311 4.137989 4.644951 5.178086 5.011472 5.490424 3.021060 1.486501 2.489147 0.000000 4.557698 6.967416 4.421623 6.046874 6.500764 4.838778 4.963422 6.224883 5.790707 6.870683 3.864292 1.486670 2.454851 2.539762 0.000000 7.950095 5.029386 3.276850 2.441955 3.636158 3.934822 4.323974 4.754196 4.266899 4.685674 3.142012 2.508134 3.078109 1.405626 3.678140 0.000000 6.857270 7.176198 3.905360 4.160528 3.702722 5.363435 6.000642 6.304196 6.375096 6.646939 4.133254 2.505378 3.625071 1.393664 3.075685 2.410602 0.000000 8.896747 5.709224 4.142624 1.370544 2.357651 5.028131 5.481407 5.577853 5.168003 5.261301 4.290329 3.788222 4.419575 2.430809 4.849091 1.388204 2.792710 0.000000 4.022522 7.677036 5.527717 6.044647 6.340863 5.899396 5.846417 7.268002 6.422884 7.702386 4.988681 2.510554 3.649919 2.984304 1.403339 3.946506 3.274265 4.902859 0.000000 4.022486 7.690251 4.965537 7.369414 7.761748 5.312955 5.456453 6.711141 6.537680 7.585352 4.401398 2.517404 2.981030 3.765366 1.403447 4.954661 4.168233 6.157661 2.409382 0.000000 8.903301 7.043479 4.757438 2.358584 1.367919 6.081229 6.681225 6.638220 6.516821 6.466660 5.135343 4.298521 5.150106 2.812040 5.158096 2.423808 2.419975 1.414517 5.099462 6.414850 0.000000 7.946108 7.672854 4.647025 3.638480 2.445857 6.210887 6.887748 6.944447 7.018136 7.064624 5.059490 3.789948 4.818756 2.424385 4.416573 2.785342 1.396562 2.422710 4.391675 5.549397 1.392010 0.000000 2.731013 8.898789 6.806168 7.332004 7.471115 7.109774 6.955864 8.520217 7.588306 9.003633 6.240180 3.794857 4.824169 4.349565 2.435410 5.322410 4.451967 6.213307 1.391564 2.790354 6.299426 5.498535 0.000000 2.730873 8.913302 6.353920 8.464954 8.715591 6.629523 6.632449 8.048500 7.689896 8.904900 5.778602 3.799217 4.337428 4.921072 2.435143 6.112705 5.146840 7.250754 2.789876 1.391409 7.409926 6.464127 2.427401 0.000000 1.766765 9.440954 7.138819 8.430570 8.571833 7.406164 7.282737 8.845963 8.139954 9.524624 6.553097 4.277446 5.081172 5.137318 2.790934 6.246273 5.247490 7.256309 2.395857 2.396147 7.343592 6.426696 1.390959 1.391143 0.000000 10.353834 4.378455 5.048375 1.435634 4.040306 4.996946 5.059071 5.207830 4.107442 4.281892 4.900162 5.164998 5.339812 4.239744 6.307662 2.834796 5.048313 2.405645 6.380437 7.587800 3.677880 4.826454 7.669828 8.708151 8.725365 0.000000 10.403830 9.202852 6.795505 4.040676 1.435569 8.357626 9.046454 8.756743 8.815343 8.518008 7.380643 6.527224 7.442255 5.067698 7.201683 4.826432 4.235977 3.677481 6.974114 8.375024 2.403811 2.839928 7.966250 9.222787 9.025830 5.474255 0.000000 9.384660 2.737498 4.339250 6.882017 8.869468 2.091429 1.093541 2.711161 2.159428 3.270305 3.260225 4.840699 3.657246 5.656352 5.716913 5.408504 6.990844 6.565651 6.659667 6.001447 7.755479 7.926059 7.670920 7.106610 7.852280 6.050559 10.112106 0.000000 7.862627 3.375773 3.861886 5.874287 7.705719 2.116288 1.088018 3.382636 2.149263 3.823429 2.627197 3.345881 2.413798 4.221911 4.120667 4.095038 5.582296 5.371953 4.939314 4.605083 6.510049 6.584947 5.971875 5.700375 6.284751 5.212791 8.911215 1.772403 0.000000 10.823735 3.378722 2.370775 5.851092 7.332339 2.102392 3.375569 1.087291 3.821609 2.160047 2.559107 5.039332 4.029966 5.182415 6.418931 4.856136 6.131896 5.553696 7.514937 6.879795 6.444614 6.691729 8.792036 8.252314 9.098271 5.480887 8.409686 3.699906 4.200197 0.000000 11.015150 2.713734 3.649748 6.855960 8.669683 2.083624 2.695364 1.093767 3.242311 2.153903 3.232822 5.653807 4.433603 6.114687 6.873347 5.766055 7.262231 6.646129 7.972935 7.196277 7.716389 7.977679 9.154524 8.483711 9.363480 6.172335 9.845694 2.507926 3.696947 1.774558 0.000000 9.412945 2.076951 4.128873 4.121556 6.450051 2.748970 2.162648 3.267250 1.097089 2.656533 3.312448 4.242514 3.735205 4.272102 5.358434 3.353761 5.602553 4.164280 5.841834 6.300261 5.542283 6.130800 7.067984 7.457023 7.774704 3.086113 7.823955 3.065929 2.457153 4.059290 3.937201 0.000000 9.901173 2.036628 5.369000 5.832416 8.209385 3.394251 2.160207 3.812492 1.090826 3.293036 4.361286 5.390206 4.659590 5.765903 6.278995 5.028145 7.145954 5.917451 6.785781 6.989247 7.290094 7.807917 7.839937 8.022274 8.388570 4.666290 9.585876 2.460720 2.515932 4.839772 4.015713 1.782362 0.000000 12.314819 2.037366 4.454663 5.779198 7.843777 3.396606 3.824289 2.162179 3.292225 1.090619 4.326555 6.539985 5.642568 6.469512 7.928850 5.628854 7.557606 6.053589 8.775654 8.615755 7.210344 7.877643 10.084791 9.946747 10.597057 4.922733 9.110361 4.051478 4.845255 2.532290 2.467705 3.632012 4.066366 0.000000 10.997779 2.079979 3.395987 4.079061 6.168452 2.741280 3.267212 2.158829 2.655086 1.096932 3.274572 5.121968 4.473191 4.838543 6.543969 3.886190 5.915119 4.280609 7.267128 7.412809 5.477108 6.180677 8.616509 8.741978 9.258977 3.324783 7.471202 3.953948 4.047547 2.473778 3.061682 2.464624 3.634151 1.782653 0.000000 6.503657 5.166303 3.190248 6.385154 7.530246 2.706734 2.861043 4.131584 4.149708 5.083965 2.185951 2.104956 1.084557 3.464520 2.646296 4.080825 4.541837 5.449084 3.893652 2.723328 6.194890 5.806374 4.853976 3.972164 4.866356 6.207970 8.483887 3.362326 2.225775 4.486738 4.523713 4.188166 4.716458 6.087223 5.140349 0.000000 8.196542 4.063139 3.280507 2.711849 4.499268 3.277471 3.425179 4.114014 3.218370 3.922007 2.824656 2.701463 2.881405 2.149464 3.911996 1.080434 3.386119 2.143060 4.265859 5.119224 3.405429 3.865687 5.622161 6.299954 6.491343 2.515862 5.780699 4.518622 3.256683 4.432127 5.071884 2.284685 3.951660 4.919807 3.226328 3.765321 0.000000 6.225944 7.948129 4.337402 5.243241 4.584556 5.869754 6.531367 6.888085 7.097191 7.410923 4.569473 2.720403 3.867059 2.151737 2.872437 3.397531 1.083327 3.875971 3.124670 3.697255 3.394591 2.145245 4.090196 4.541418 4.691646 6.111302 4.876043 7.448198 6.031428 6.676263 7.774889 6.413333 7.849706 8.331482 6.764826 4.628614 4.286982 0.000000 4.867901 7.437648 5.574037 5.213827 5.530634 5.964757 5.889211 7.248615 6.214788 7.478883 5.088874 2.720359 3.933020 2.686623 2.157617 3.373857 2.973996 4.150803 1.083035 3.395561 4.363884 3.847134 2.136936 3.872864 3.373883 5.600305 6.225068 6.803254 5.053584 7.505415 8.042202 5.485114 6.575756 8.537230 6.927705 4.381298 3.758804 3.127869 0.000000 4.867549 7.476749 4.531115 7.673720 8.135997 4.895025 5.196678 6.226851 6.441523 7.272626 4.013007 2.732692 2.757220 4.072931 2.158343 5.234057 4.539297 6.477305 3.395834 1.083338 6.778920 5.931751 3.873429 2.136785 3.374148 7.843972 8.768879 5.625201 4.475205 6.331201 6.619398 6.339916 6.965107 8.251187 7.205367 2.336854 5.336498 4.075951 4.298900 0.000000 8.193362 8.723034 5.471671 4.506496 2.723655 7.187921 7.920061 7.894085 8.091593 8.058752 5.985393 4.648657 5.714831 3.396986 5.090668 3.866487 2.144699 3.407721 4.983054 6.105036 2.149970 1.081206 5.920697 6.894104 6.799528 5.784886 2.530135 8.942377 7.602693 7.559906 8.920317 7.210685 8.887224 8.834238 7.167051 6.664525 4.946803 2.455750 4.501033 6.499867 0.000000 2.870807 9.549990 7.678854 7.603072 7.640046 7.964467 7.734362 9.355138 8.219857 9.717877 7.124369 4.663219 5.750478 4.998834 3.416484 5.833837 5.000383 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9.907178 9.817751 8.119092 8.573929 6.046998 4.663886 5.819837 8.644314 2.324701 7.425615 9.796368 6.263609 6.374371 6.558988 1.790711 1.783708 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7337,-.5601,-.6923;-4.0672,-3.0153,-1.1493;-1.65,-.9777,2.2123;-2.8703,2.3443,-1.2426;-1.9679,4.4478,.0029;-1.9893,-2.7057,.7636;-1.717,-3.3259,-.5409;-3.3807,-2.9013,1.1885;-2.7128,-2.8039,-1.5737;-4.3278,-2.3826,.1139;-1.2325,-1.7108,1.2941;.8116,-.4602,.5124;.1731,-1.6099,.8111;.1065,.8429,.3927;2.2716,-.4749,.2327;-1.0661,.9456,-.3756;.6009,1.9837,1.0225;-1.7363,2.1553,-.4965;2.8178,.3578,-.756;3.1375,-1.3229,.9405;-1.2425,3.3003,.1713;-.0765,3.2011,.9251;4.1775,.3318,-1.0511;4.5006,-1.356,.6633;5.0037,-.528,-.335;-3.3823,1.2276,-1.9855;-1.5118,5.6376,.6641;-1.8214,-4.4095,-.4377;-.7042,-3.1033,-.8701;-3.5544,-2.3873,2.1307;-3.5413,-3.9732,1.3347;-2.5462,-1.7335,-1.7466;-2.5925,-3.3407,-2.5157;-5.362,-2.614,.3717;-4.2168,-1.2961,.0117;.7129,-2.5489,.7543;-1.4362,.07,-.889;1.5112,1.9299,1.6073;2.1739,1.027,-1.3132;2.7492,-1.9515,1.7328;.317,4.0689,1.4361;4.5849,.9705,-1.8244;5.1597,-2.0069,1.2236;-2.6432,.8642,-2.7052;-4.2553,1.6047,-2.5156;-3.6808,.4154,-1.3183;-1.4977,5.5012,1.749;-2.2307,6.4118,.4015;-.5171,5.9248,.3119; 0.1948196 0.1117526 0.0800610 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= 734 RedAO= T EigKep= 1.12D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 6.65D-07 NBFU= 729 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= 749 749 749 749 749 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.70998527936 -1629.70998527930 0.000000000058 -1629.70998528 2 1.623644615701e+03 -8.990163807654e+03 3.151953370893e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 15177 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 750000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 3.94D+02 9.13D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 5.15D+01 1.18D+00. 147 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 7.13D-01 1.21D-01. 147 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 4.60D-03 6.66D-03. 147 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 1.17D-05 2.78D-04. 134 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 1.69D-08 1.21D-05. 56 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 2.67D-11 3.89D-07. 3 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 4.10D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 928 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 430.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.886 5.790 446.697 6.491 -9.262 340.430 502.895 1.872 458.299 9.459 -14.744 357.224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78043.600S 2023-01-19T02:55:34.000 -101.55992 -19.16187 -19.16043 -19.13601 -19.09848 -14.35158 -10.28409 -10.24347 -10.24090 -10.23972 -10.21739 -10.21669 -10.21509 -10.21410 -10.20583 -10.20424 -10.20132 -10.19670 -10.18945 -10.18930 -10.18705 -10.18688 -10.18680 -10.18028 -10.17694 -10.17684 -10.17469 -9.47450 -7.23890 -7.22949 -7.22908 -1.08102 -1.06029 -1.04963 -1.03932 -0.94269 -0.90004 -0.87213 -0.84982 -0.81264 -0.78192 -0.76784 -0.76284 -0.75413 -0.74672 -0.72043 -0.70428 -0.69738 -0.66566 -0.64234 -0.62844 -0.61353 -0.60545 -0.60417 -0.57405 -0.54674 -0.54324 -0.52232 -0.51549 -0.50567 -0.49790 -0.48655 -0.48194 -0.47843 -0.47697 -0.47585 -0.46881 -0.46442 -0.45901 -0.45491 -0.44927 -0.44377 -0.43696 -0.43624 -0.42547 -0.41646 -0.41266 -0.40469 -0.40192 -0.39476 -0.39084 -0.38333 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2.76380 2.77272 2.78736 2.79450 2.80466 2.80935 2.81324 2.82098 2.82723 2.83083 2.83470 2.84060 2.85223 2.85605 2.86928 2.88001 2.88783 2.89847 2.90921 2.91207 2.91912 2.92168 2.93201 2.93491 2.94013 2.94281 2.94679 2.95925 2.97107 2.98686 3.00294 3.00694 3.03062 3.03547 3.03935 3.04684 3.07297 3.07674 3.10687 3.13503 3.14011 3.14292 3.15825 3.16309 3.17795 3.19124 3.19511 3.20298 3.21205 3.22240 3.24688 3.25230 3.26215 3.27239 3.31875 3.32641 3.34387 3.36785 3.36850 3.37542 3.40637 3.43176 3.44810 3.46523 3.48885 3.51566 3.53485 3.57060 3.59793 3.61262 3.63329 3.64478 3.69392 3.72282 3.74451 3.78437 3.78753 3.79191 3.80462 3.83338 3.83985 3.84615 3.85082 3.86299 3.88702 3.94782 3.99623 4.03164 4.04167 4.05941 4.07972 4.11281 4.13524 4.14712 4.15680 4.16341 4.16895 4.20395 4.23489 4.28440 4.30959 4.43784 4.45100 4.83657 4.85383 4.86831 5.00384 5.00893 5.06992 5.11165 5.15395 5.27587 5.32240 5.38742 5.49861 5.63659 5.70172 5.79801 5.86060 9.77268 23.54598 23.65813 23.78916 23.83526 23.88039 23.89793 23.91335 23.92368 23.92495 23.94000 23.94643 23.94910 23.95895 23.96134 24.02694 24.05150 24.09548 24.10127 24.16749 24.17549 24.22996 25.82958 26.11656 26.59409 35.56731 49.92647 49.93091 50.01272 50.03240 215.76371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355931 -0.267054 -0.438112 -0.286188 -0.286963 0.181158 -0.210766 -0.091225 -0.305549 -0.299155 -0.548151 1.094034 -0.028761 0.784630 0.537188 0.114518 -0.820848 -0.923495 -0.607355 -0.583124 -0.356105 0.011357 -0.722199 -0.589987 0.736972 -0.252653 -0.251025 0.187964 0.214619 0.190803 0.186831 0.171692 0.190437 0.190176 0.180179 0.199084 0.194432 0.160317 0.182758 0.172741 0.173623 0.184297 0.185633 0.181068 0.185155 0.179748 0.179720 0.182552 0.179098 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C 0.355931 -0.267054 -0.438112 -0.286188 -0.286963 0.181158 0.191817 0.286410 0.056580 0.071199 -0.548151 1.094034 0.170323 0.784630 0.537188 0.308950 -0.660531 -0.923495 -0.424597 -0.410383 -0.356105 0.184980 -0.537902 -0.404354 0.736972 0.293317 0.290345 0.00000 1.59748634e-01 -8.66534282e-01 -1.16620904e+00 5.04886108e+02 5.78976050e+00 4.46697174e+02 6.49083208e+00 -9.26174625e+00 3.40429634e+02 -10.5456 -6.4841 -0.4297 -0.0015 -0.0011 -0.0011 20.0530 28.8140 37.5685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7417 28.6860 37.5526 41.5732 44.9505 60.6662 68.6523 80.9155 97.6291 105.0860 113.1577 138.6331 157.1806 180.2667 202.8579 212.7213 217.4985 233.3250 254.6954 275.3439 291.8832 307.6634 318.4801 336.1998 359.9366 369.2534 380.5035 391.4904 421.6709 439.9660 449.4360 465.6525 474.0806 480.0280 498.9859 513.9016 570.6177 581.2136 606.6690 617.0714 623.7878 640.9407 664.4769 696.9397 709.2629 733.6007 739.8788 754.5227 769.1901 799.5176 826.7537 833.8734 836.5590 841.7608 852.1918 876.5470 894.7141 900.3928 928.4958 949.8309 960.2679 973.2397 989.9471 1001.2753 1021.2118 1024.5465 1024.8539 1039.0464 1052.3724 1073.0450 1094.6936 1104.9905 1134.5784 1142.8285 1149.7152 1170.2803 1170.4666 1173.6848 1196.2784 1200.1105 1208.0832 1211.1838 1232.2764 1241.9599 1248.8819 1255.1685 1280.5301 1296.6555 1307.8546 1319.5728 1325.1594 1331.0940 1345.2740 1360.6244 1376.5502 1390.0114 1395.0691 1413.8266 1425.9392 1438.8180 1460.7944 1469.8079 1471.0966 1472.9654 1481.0462 1483.1198 1483.8690 1485.4584 1488.0376 1489.1260 1492.8722 1515.7698 1534.4221 1568.1570 1598.3778 1607.6829 1622.5701 1631.5820 1653.9845 3018.0298 3021.3904 3024.1476 3031.2926 3052.8184 3054.9825 3094.0874 3103.8047 3108.1523 3110.9354 3141.7724 3144.2261 3144.9692 3150.8816 3168.6147 3185.5610 3186.6515 3188.9358 3203.7388 3205.8320 3215.9994 3222.6964 4.2816 7.7277 6.9080 4.8751 4.4602 5.0649 4.7765 3.2026 5.8133 4.2003 4.9760 4.6614 3.9983 4.6276 4.5497 2.4054 3.9363 4.6510 1.4245 2.2824 1.9255 2.9626 3.6783 4.5765 3.3515 4.9550 5.1249 4.0118 2.9698 2.4102 4.7579 3.6047 3.2784 3.6779 3.6901 5.4876 4.3451 4.2347 5.0358 3.5891 2.3265 6.7709 5.2183 3.2943 5.1230 4.4717 3.3461 3.5215 4.9962 5.7283 1.6488 1.4860 2.3331 1.6244 1.6695 2.4635 1.6602 2.5665 2.3764 1.4586 2.8513 1.4175 1.3684 4.1211 2.4889 6.2220 5.0004 4.1387 2.7002 2.4516 2.8830 3.3253 2.3393 1.3668 2.9595 1.2733 1.2738 1.5722 2.2624 2.2891 1.3394 1.1521 1.8246 1.5674 1.3397 2.8422 2.2117 1.5601 8.1745 1.3916 1.2117 1.2842 7.3612 1.2547 1.8083 1.2452 1.3328 1.3382 2.6944 2.8510 1.6139 1.1510 1.1645 1.1947 1.0425 1.0988 1.0495 1.4403 1.0746 1.1190 1.1305 2.2364 2.5816 7.3931 6.5278 6.6498 5.6127 5.8211 8.0293 1.0641 1.0631 1.0321 1.0381 1.0680 1.0685 1.1080 1.1038 1.0990 1.1004 1.0977 1.1032 1.1043 1.0963 1.0891 1.0903 1.0895 1.0891 1.0951 1.0953 1.0923 1.0898 0.0010 0.0037 0.0057 0.0050 0.0053 0.0110 0.0133 0.0124 0.0326 0.0273 0.0375 0.0528 0.0582 0.0886 0.1103 0.0641 0.1097 0.1492 0.0544 0.1020 0.0967 0.1652 0.2198 0.3048 0.2558 0.3981 0.4372 0.3623 0.3111 0.2749 0.5662 0.4605 0.4341 0.4993 0.5413 0.8539 0.8336 0.8428 1.0920 0.8052 0.5334 1.6388 1.3575 0.9428 1.5184 1.4179 1.0792 1.1812 1.7416 2.1574 0.6640 0.6088 0.9620 0.6781 0.7143 1.1152 0.7830 1.2259 1.2071 0.7753 1.5491 0.7911 0.7901 2.4343 1.5293 3.8481 3.0944 2.6326 1.7619 1.6632 2.0356 2.3922 1.7742 1.0518 2.3049 1.0275 1.0282 1.2760 1.9076 1.9425 1.1517 0.9958 1.6324 1.4245 1.2311 2.6382 2.1367 1.5455 8.2381 1.4277 1.2537 1.3406 7.8491 1.3685 2.0188 1.4176 1.5283 1.5760 3.2279 3.4774 2.0291 1.4650 1.4848 1.5271 1.3473 1.4241 1.3616 1.8726 1.4019 1.4619 1.4844 3.0273 3.5812 10.7116 9.8260 10.1265 8.7061 9.1300 12.9416 5.7105 5.7177 5.5615 5.6201 5.8646 5.8756 6.2498 6.2650 6.2554 6.2744 6.3841 6.4259 6.4352 6.4127 6.4427 6.5188 6.5188 6.5255 6.6227 6.6325 6.6560 6.6684 0.7808 1.3606 0.2396 3.6537 3.5593 2.9854 2.2758 15.7330 5.3716 5.4985 0.8392 0.9215 2.4389 2.9318 1.5947 1.2849 6.8137 7.0410 1.0084 0.5156 2.7375 14.1023 35.2951 3.8165 10.5408 2.8659 1.8845 4.1162 3.9734 6.3170 23.0877 30.0601 4.7380 8.9859 14.3002 5.9585 42.1510 40.7190 34.8894 5.9135 34.5250 1.3550 4.9195 3.8190 3.0885 15.4257 9.3592 3.2352 96.5400 50.5399 65.7639 22.9092 40.7099 65.7544 2.5606 36.8424 119.9679 41.4981 21.4675 2.3405 36.0034 0.1823 0.5052 3.0358 20.9674 122.0591 76.7263 168.1768 69.3919 133.3137 75.3309 84.4638 62.8953 12.7859 353.3726 1.4062 0.4244 24.1780 14.7896 36.4134 0.6814 2.4467 29.4908 352.7946 93.4016 683.5250 80.1828 52.2820 13.7041 0.5781 41.0921 1.7955 22.1138 9.5355 64.2082 13.7475 7.5273 16.2743 21.6714 83.7272 313.6201 66.4989 31.8772 1.6532 16.7708 12.3567 30.2003 110.2774 59.4074 37.8441 10.7388 107.8270 246.3993 883.4069 13.2262 83.4371 33.9975 66.8434 219.3215 56.5129 84.5564 68.2520 36.7221 9.9474 104.8666 44.3599 60.9330 44.7554 35.3913 24.8686 23.0142 24.8815 6.9584 3.6511 8.7332 2.9938 3.5098 3.0657 1.2802 3.5338 1.9802 0.01 0.01 0.07 -0.00 -0.05 -0.02 -0.01 -0.06 -0.03 -0.08 0.04 0.13 0.06 0.06 -0.01 0.02 -0.06 -0.05 0.01 -0.01 -0.07 0.04 -0.10 -0.03 -0.02 -0.00 -0.03 0.00 -0.10 0.01 -0.00 -0.04 -0.04 -0.02 0.01 -0.04 -0.01 0.00 -0.05 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.06 0.02 0.05 0.06 0.03 -0.10 -0.04 0.03 0.06 -0.01 -0.05 -0.06 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Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 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oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF15/ #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 dimethomorph_Z CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2584.8971430378 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560664860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.085872 0.000000 8.882392 4.614709 0.000000 10.048649 5.492458 4.945867 0.000000 10.063780 7.837940 5.866748 2.605842 0.000000 9.100184 2.841302 2.280348 5.504931 7.193915 0.000000 8.893054 2.447469 3.619191 5.828667 7.796699 1.469842 0.000000 10.550749 2.439144 2.782755 5.804015 7.576962 1.467888 2.436941 0.000000 9.749251 1.435015 4.335773 5.161280 7.458443 2.448747 1.526692 2.843437 0.000000 11.239584 1.436618 3.680776 5.129104 7.227424 2.448569 2.852174 1.523452 2.373557 0.000000 8.290333 3.963319 1.246912 5.055794 6.335293 1.357989 2.492096 2.458285 3.407474 3.380158 0.000000 6.044197 5.752652 3.035933 4.949937 5.663348 3.598684 3.964263 4.898065 4.718750 5.501649 2.520571 0.000000 6.811957 4.878441 2.384720 5.395926 6.475548 2.424713 2.888794 3.799962 3.929616 4.619738 1.489730 1.348563 0.000000 6.860431 5.889297 3.116247 3.713438 4.177311 4.137989 4.644951 5.178086 5.011472 5.490424 3.021060 1.486501 2.489147 0.000000 4.557698 6.967416 4.421623 6.046874 6.500764 4.838778 4.963422 6.224883 5.790707 6.870683 3.864292 1.486670 2.454851 2.539762 0.000000 7.950095 5.029386 3.276850 2.441955 3.636158 3.934822 4.323974 4.754196 4.266899 4.685674 3.142012 2.508134 3.078109 1.405626 3.678140 0.000000 6.857270 7.176198 3.905360 4.160528 3.702722 5.363435 6.000642 6.304196 6.375096 6.646939 4.133254 2.505378 3.625071 1.393664 3.075685 2.410602 0.000000 8.896747 5.709224 4.142624 1.370544 2.357651 5.028131 5.481407 5.577853 5.168003 5.261301 4.290329 3.788222 4.419575 2.430809 4.849091 1.388204 2.792710 0.000000 4.022522 7.677036 5.527717 6.044647 6.340863 5.899396 5.846417 7.268002 6.422884 7.702386 4.988681 2.510554 3.649919 2.984304 1.403339 3.946506 3.274265 4.902859 0.000000 4.022486 7.690251 4.965537 7.369414 7.761748 5.312955 5.456453 6.711141 6.537680 7.585352 4.401398 2.517404 2.981030 3.765366 1.403447 4.954661 4.168233 6.157661 2.409382 0.000000 8.903301 7.043479 4.757438 2.358584 1.367919 6.081229 6.681225 6.638220 6.516821 6.466660 5.135343 4.298521 5.150106 2.812040 5.158096 2.423808 2.419975 1.414517 5.099462 6.414850 0.000000 7.946108 7.672854 4.647025 3.638480 2.445857 6.210887 6.887748 6.944447 7.018136 7.064624 5.059490 3.789948 4.818756 2.424385 4.416573 2.785342 1.396562 2.422710 4.391675 5.549397 1.392010 0.000000 2.731013 8.898789 6.806168 7.332004 7.471115 7.109774 6.955864 8.520217 7.588306 9.003633 6.240180 3.794857 4.824169 4.349565 2.435410 5.322410 4.451967 6.213307 1.391564 2.790354 6.299426 5.498535 0.000000 2.730873 8.913302 6.353920 8.464954 8.715591 6.629523 6.632449 8.048500 7.689896 8.904900 5.778602 3.799217 4.337428 4.921072 2.435143 6.112705 5.146840 7.250754 2.789876 1.391409 7.409926 6.464127 2.427401 0.000000 1.766765 9.440954 7.138819 8.430570 8.571833 7.406164 7.282737 8.845963 8.139954 9.524624 6.553097 4.277446 5.081172 5.137318 2.790934 6.246273 5.247490 7.256309 2.395857 2.396147 7.343592 6.426696 1.390959 1.391143 0.000000 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10.823735 3.378722 2.370775 5.851092 7.332339 2.102392 3.375569 1.087291 3.821609 2.160047 2.559107 5.039332 4.029966 5.182415 6.418931 4.856136 6.131896 5.553696 7.514937 6.879795 6.444614 6.691729 8.792036 8.252314 9.098271 5.480887 8.409686 3.699906 4.200197 0.000000 11.015150 2.713734 3.649748 6.855960 8.669683 2.083624 2.695364 1.093767 3.242311 2.153903 3.232822 5.653807 4.433603 6.114687 6.873347 5.766055 7.262231 6.646129 7.972935 7.196277 7.716389 7.977679 9.154524 8.483711 9.363480 6.172335 9.845694 2.507926 3.696947 1.774558 0.000000 9.412945 2.076951 4.128873 4.121556 6.450051 2.748970 2.162648 3.267250 1.097089 2.656533 3.312448 4.242514 3.735205 4.272102 5.358434 3.353761 5.602553 4.164280 5.841834 6.300261 5.542283 6.130800 7.067984 7.457023 7.774704 3.086113 7.823955 3.065929 2.457153 4.059290 3.937201 0.000000 9.901173 2.036628 5.369000 5.832416 8.209385 3.394251 2.160207 3.812492 1.090826 3.293036 4.361286 5.390206 4.659590 5.765903 6.278995 5.028145 7.145954 5.917451 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8.483887 3.362326 2.225775 4.486738 4.523713 4.188166 4.716458 6.087223 5.140349 0.000000 8.196542 4.063139 3.280507 2.711849 4.499268 3.277471 3.425179 4.114014 3.218370 3.922007 2.824656 2.701463 2.881405 2.149464 3.911996 1.080434 3.386119 2.143060 4.265859 5.119224 3.405429 3.865687 5.622161 6.299954 6.491343 2.515862 5.780699 4.518622 3.256683 4.432127 5.071884 2.284685 3.951660 4.919807 3.226328 3.765321 0.000000 6.225944 7.948129 4.337402 5.243241 4.584556 5.869754 6.531367 6.888085 7.097191 7.410923 4.569473 2.720403 3.867059 2.151737 2.872437 3.397531 1.083327 3.875971 3.124670 3.697255 3.394591 2.145245 4.090196 4.541418 4.691646 6.111302 4.876043 7.448198 6.031428 6.676263 7.774889 6.413333 7.849706 8.331482 6.764826 4.628614 4.286982 0.000000 4.867901 7.437648 5.574037 5.213827 5.530634 5.964757 5.889211 7.248615 6.214788 7.478883 5.088874 2.720359 3.933020 2.686623 2.157617 3.373857 2.973996 4.150803 1.083035 3.395561 4.363884 3.847134 2.136936 3.872864 3.373883 5.600305 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9.195826 0.000000 11.347625 4.821498 5.984126 2.021311 4.433785 5.870952 5.886661 5.898190 4.764701 4.776773 5.885876 6.253488 6.404025 5.297499 7.381009 3.896773 6.020313 3.274949 7.394589 8.670009 4.378536 5.643521 8.653145 9.774316 9.748480 1.088714 5.822524 6.812657 6.122355 6.165649 6.815270 3.828280 5.217452 5.230552 3.847497 7.254456 3.598357 7.096245 6.566096 8.930752 6.526397 8.889866 10.754852 1.784136 0.000000 10.478738 3.456555 4.304634 2.093626 4.576008 4.115442 4.296226 4.168200 3.371376 3.209087 4.164019 4.929434 4.846490 4.177716 6.215257 2.829523 5.125530 2.735627 6.523110 7.390020 4.060389 5.077742 7.863226 8.602285 8.790725 1.092678 5.992160 5.245214 4.630549 4.445935 5.130080 2.467453 4.089779 3.854823 2.232784 5.690907 2.311150 6.148911 5.886480 7.500362 6.075882 8.299754 9.512189 1.789280 1.782737 0.000000 10.509748 9.355938 6.497192 4.560682 2.092757 8.280460 9.121854 8.629059 9.027285 8.534439 7.231122 6.511517 7.364674 5.110004 7.226421 5.045127 4.159916 4.036602 7.166066 8.288920 2.719919 2.826525 8.171310 9.174914 9.108402 5.980122 1.093610 10.154199 9.029189 8.161096 9.701155 8.102997 9.877487 9.093146 7.524233 8.407104 6.038276 4.672021 6.547950 8.577799 2.332933 8.384226 10.048268 6.530965 6.401094 6.327658 0.000000 11.408929 9.728789 7.630281 4.433626 2.021216 9.127944 9.796654 9.416759 9.437383 9.045559 8.232214 7.516126 8.384134 6.039428 8.229634 5.642632 5.292628 4.378201 7.967279 9.430433 3.272731 3.901745 8.952126 10.281894 10.051881 5.822398 1.088601 10.861528 9.720315 9.064587 10.508955 8.429682 10.185895 9.553603 7.969201 9.438377 6.520385 5.961825 7.164928 9.824274 3.612529 9.000857 11.232431 6.371634 5.976396 6.404508 1.783902 0.000000 9.779371 9.729610 7.248467 4.557893 2.093310 8.766892 9.367092 9.320340 9.196093 9.141887 7.731685 6.524883 7.582714 5.120641 6.981434 5.056326 4.157847 4.043408 6.576705 8.141269 2.726552 2.826509 7.428188 8.849345 8.516865 5.962512 1.093632 10.443256 9.107088 9.034669 10.400203 8.185590 9.907178 9.817751 8.119092 8.573929 6.046998 4.663886 5.819837 8.644314 2.324701 7.425615 9.796368 6.263609 6.374371 6.558988 1.790711 1.783708 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7337,-.5601,-.6923;-4.0672,-3.0153,-1.1493;-1.65,-.9777,2.2123;-2.8703,2.3443,-1.2426;-1.9679,4.4478,.0029;-1.9893,-2.7057,.7636;-1.717,-3.3259,-.5409;-3.3807,-2.9013,1.1885;-2.7128,-2.8039,-1.5737;-4.3278,-2.3826,.1139;-1.2325,-1.7108,1.2941;.8116,-.4602,.5124;.1731,-1.6099,.8111;.1065,.8429,.3927;2.2716,-.4749,.2327;-1.0661,.9456,-.3756;.6009,1.9837,1.0225;-1.7363,2.1553,-.4965;2.8178,.3578,-.756;3.1375,-1.3229,.9405;-1.2425,3.3003,.1713;-.0765,3.2011,.9251;4.1775,.3318,-1.0511;4.5006,-1.356,.6633;5.0037,-.528,-.335;-3.3823,1.2276,-1.9855;-1.5118,5.6376,.6641;-1.8214,-4.4095,-.4377;-.7042,-3.1033,-.8701;-3.5544,-2.3873,2.1307;-3.5413,-3.9732,1.3347;-2.5462,-1.7335,-1.7466;-2.5925,-3.3407,-2.5157;-5.362,-2.614,.3717;-4.2168,-1.2961,.0117;.7129,-2.5489,.7543;-1.4362,.07,-.889;1.5112,1.9299,1.6073;2.1739,1.027,-1.3132;2.7492,-1.9515,1.7328;.317,4.0689,1.4361;4.5849,.9705,-1.8244;5.1597,-2.0069,1.2236;-2.6432,.8642,-2.7052;-4.2553,1.6047,-2.5156;-3.6808,.4154,-1.3183;-1.4977,5.5012,1.749;-2.2307,6.4118,.4015;-.5171,5.9248,.3119; 0.1948196 0.1117526 0.0800610 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= 734 RedAO= T EigKep= 1.12D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 6.65D-07 NBFU= 729 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= 749 749 749 749 749 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.70998527933 -1629.70998527951 -0.000000000178 -1629.70998528 2 1.623644615713e+03 -8.990163807711e+03 3.151953370938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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. PT962.200S 2023-01-19T02:57:45.000 -101.55992 -19.16187 -19.16043 -19.13601 -19.09848 -14.35158 -10.28409 -10.24347 -10.24090 -10.23972 -10.21739 -10.21669 -10.21509 -10.21410 -10.20583 -10.20424 -10.20132 -10.19670 -10.18945 -10.18930 -10.18705 -10.18688 -10.18680 -10.18028 -10.17694 -10.17684 -10.17469 -9.47450 -7.23890 -7.22949 -7.22908 -1.08102 -1.06029 -1.04963 -1.03932 -0.94269 -0.90004 -0.87213 -0.84982 -0.81264 -0.78192 -0.76784 -0.76284 -0.75413 -0.74672 -0.72043 -0.70428 -0.69738 -0.66566 -0.64234 -0.62844 -0.61353 -0.60545 -0.60417 -0.57405 -0.54674 -0.54324 -0.52232 -0.51549 -0.50567 -0.49790 -0.48655 -0.48194 -0.47843 -0.47697 -0.47585 -0.46881 -0.46442 -0.45901 -0.45491 -0.44927 -0.44377 -0.43696 -0.43624 -0.42547 -0.41646 -0.41266 -0.40469 -0.40192 -0.39476 -0.39084 -0.38333 -0.37670 -0.37110 -0.36836 -0.36139 -0.35926 -0.34901 -0.34266 -0.33546 -0.33395 -0.33217 -0.32777 -0.32264 -0.29437 -0.28960 -0.27737 -0.27163 -0.25121 -0.24581 -0.23928 -0.21488 -0.06366 -0.03022 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0.33421 0.33611 0.33781 0.34363 0.34459 0.34721 0.34969 0.35318 0.36156 0.36479 0.36899 0.37182 0.37418 0.37772 0.38528 0.38734 0.39351 0.39538 0.39744 0.40710 0.41262 0.41661 0.42021 0.43284 0.43619 0.44293 0.44843 0.45145 0.45485 0.45720 0.46085 0.46380 0.47191 0.47503 0.47987 0.49378 0.50134 0.51217 0.51405 0.51907 0.52105 0.52505 0.52898 0.53489 0.54174 0.55197 0.55601 0.55866 0.56155 0.56838 0.57492 0.57877 0.58366 0.58774 0.59213 0.59651 0.59840 0.60919 0.61376 0.61678 0.62421 0.62806 0.63107 0.63529 0.63739 0.64459 0.65010 0.65528 0.65774 0.66185 0.66535 0.66860 0.66990 0.67664 0.68080 0.68176 0.68949 0.69385 0.69630 0.69949 0.70278 0.70510 0.71003 0.71464 0.71587 0.72210 0.72583 0.73103 0.73394 0.73865 0.74164 0.74421 0.74930 0.75094 0.75625 0.75899 0.76287 0.76708 0.77493 0.78196 0.78367 0.78864 0.79319 0.80664 0.81571 0.82386 0.83052 0.83905 0.84028 0.84750 0.85456 0.85903 0.86134 0.86819 0.87420 0.87734 0.88248 0.89366 0.89918 0.90381 0.91012 0.91511 0.91813 0.93312 0.93352 0.94013 0.94258 0.95330 0.95862 0.96343 0.96994 0.97374 0.98140 0.99296 0.99608 0.99900 1.00728 1.01011 1.02023 1.02518 1.02755 1.03721 1.04634 1.04961 1.05270 1.05942 1.06630 1.07343 1.07964 1.08247 1.08631 1.10090 1.10221 1.11209 1.11833 1.12431 1.13120 1.13924 1.14391 1.16149 1.17658 1.17995 1.19306 1.19548 1.20283 1.22390 1.22565 1.23601 1.24526 1.26291 1.26962 1.27594 1.27954 1.28993 1.29516 1.30381 1.30822 1.31894 1.32846 1.33403 1.34870 1.35440 1.36853 1.38002 1.39143 1.39802 1.40786 1.42192 1.43849 1.44569 1.45357 1.46525 1.47455 1.48155 1.48422 1.49499 1.50443 1.51044 1.51738 1.52396 1.53430 1.53994 1.54472 1.54673 1.56408 1.56625 1.56754 1.57060 1.57427 1.58569 1.59139 1.59326 1.59789 1.60237 1.60720 1.61483 1.61840 1.62363 1.63184 1.63936 1.64366 1.65257 1.66191 1.66757 1.67606 1.68330 1.68678 1.69499 1.69701 1.70558 1.70972 1.71214 1.71657 1.71949 1.73192 1.73615 1.74285 1.74542 1.75568 1.75939 1.76982 1.77896 1.78014 1.78454 1.78593 1.78805 1.80991 1.81869 1.82093 1.82807 1.84010 1.84463 1.86101 1.86892 1.87714 1.88932 1.89429 1.90276 1.90796 1.91486 1.91813 1.92490 1.93752 1.94281 1.95802 1.96010 1.96269 1.97220 1.97577 1.98499 1.99022 1.99443 2.01048 2.01926 2.02845 2.04587 2.05626 2.06326 2.07273 2.07635 2.08179 2.09008 2.09460 2.09983 2.10368 2.11743 2.12724 2.14107 2.15173 2.16074 2.17049 2.17710 2.18616 2.20525 2.20875 2.21865 2.22455 2.22714 2.24732 2.26080 2.26495 2.27417 2.27686 2.28482 2.29993 2.32376 2.32815 2.33949 2.35642 2.35887 2.40387 2.40708 2.41801 2.42500 2.44302 2.45297 2.45968 2.46062 2.46929 2.47169 2.48963 2.49745 2.50808 2.52179 2.53886 2.54398 2.54761 2.55243 2.55883 2.56046 2.56456 2.57893 2.59482 2.60725 2.62026 2.62400 2.63255 2.63640 2.65764 2.67410 2.68205 2.68612 2.69419 2.70221 2.71047 2.71990 2.72927 2.73447 2.74425 2.75139 2.75604 2.76380 2.77272 2.78736 2.79450 2.80466 2.80935 2.81324 2.82098 2.82723 2.83083 2.83470 2.84060 2.85223 2.85605 2.86928 2.88001 2.88783 2.89847 2.90921 2.91207 2.91912 2.92168 2.93201 2.93491 2.94013 2.94281 2.94679 2.95925 2.97107 2.98686 3.00294 3.00694 3.03062 3.03547 3.03935 3.04684 3.07297 3.07674 3.10687 3.13503 3.14011 3.14292 3.15825 3.16309 3.17795 3.19124 3.19511 3.20298 3.21205 3.22240 3.24688 3.25230 3.26215 3.27239 3.31875 3.32641 3.34387 3.36785 3.36850 3.37542 3.40637 3.43176 3.44810 3.46523 3.48885 3.51566 3.53485 3.57060 3.59793 3.61262 3.63329 3.64478 3.69392 3.72282 3.74451 3.78437 3.78753 3.79191 3.80462 3.83338 3.83985 3.84615 3.85082 3.86299 3.88702 3.94782 3.99623 4.03164 4.04167 4.05941 4.07972 4.11281 4.13524 4.14712 4.15680 4.16341 4.16895 4.20395 4.23489 4.28440 4.30959 4.43784 4.45100 4.83657 4.85383 4.86831 5.00384 5.00893 5.06992 5.11165 5.15395 5.27587 5.32240 5.38742 5.49861 5.63659 5.70172 5.79801 5.86060 9.77268 23.54598 23.65813 23.78916 23.83526 23.88039 23.89793 23.91335 23.92368 23.92495 23.94000 23.94643 23.94910 23.95895 23.96134 24.02694 24.05150 24.09548 24.10127 24.16749 24.17549 24.22996 25.82958 26.11656 26.59409 35.56731 49.92647 49.93091 50.01272 50.03240 215.76371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355931 -0.267054 -0.438112 -0.286188 -0.286963 0.181158 -0.210766 -0.091225 -0.305549 -0.299155 -0.548151 1.094034 -0.028761 0.784630 0.537188 0.114518 -0.820848 -0.923495 -0.607355 -0.583124 -0.356105 0.011357 -0.722199 -0.589987 0.736972 -0.252653 -0.251025 0.187964 0.214619 0.190803 0.186831 0.171692 0.190437 0.190176 0.180179 0.199084 0.194432 0.160317 0.182758 0.172741 0.173623 0.184297 0.185633 0.181068 0.185155 0.179748 0.179720 0.182552 0.179098 -0.00000 0.4060 -2.2025 -2.9642 3.7152 -185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446 -19.9531 25.7189 -5.7658 7.2564 6.5157 3.7446 -158.7996 88.7510 -51.4278 18.0785 -6.4437 38.3090 5.9571 10.1104 65.4363 -5.8704 -11235.4497 -4821.5245 -1289.9034 7.6642 -26.0554 -77.3895 190.8290 86.3052 19.9170 -2836.0558 -1918.8798 -1138.7143 -222.5663 -126.8792 -20.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-01-19T00:00:00.000 0 Wavefunction dimethomorph_Z CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7099853 RMSD=4.775e-10 Dipole=-0.213397,-0.6873537,1.2721837 Quadrupole=-15.2626379,18.6897567,-3.4271188,-0.9132064,5.0632596,-6.2359862 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.6413668548 0.311239195 0.9219056939 0 3.8205052226 -3.3171834386 1.4513761474 0 1.5262855209 -1.4513538921 -2.0913316187 0 3.2440629629 2.1143947777 0.874519992 0 2.5403329666 4.1348182203 -0.613117868 0 1.7211178087 -3.0101648737 -0.4384140083 0 1.4291495561 -3.4241048198 0.9413839806 0 3.0644779665 -3.4197825149 -0.8653716112 0 2.5156542026 -2.8963116026 1.8750485009 0 4.1038778142 -2.8841814138 0.1111969143 0 1.0628814236 -2.0083340029 -1.0765317945 0 -0.7953950219 -0.4377574809 -0.4182174466 0 -0.3031827427 -1.6829124236 -0.5792750418 0 0.057072018 0.7782080238 -0.4846396504 0 -2.2362061721 -0.2455603846 -0.1062709386 0 1.261603643 0.8388705619 0.2373077625 0 -0.3278444565 1.8802323839 -1.2460073438 0 2.0688192537 1.9670434517 0.1849694664 0 -2.6469856252 0.7638508231 0.7778724282 0 -3.2185507275 -1.0686176677 -0.6783198744 0 1.6836332233 3.0683923702 -0.6147301437 0 0.4865106161 3.012180429 -1.3228469718 0 -3.9888352277 0.9351311215 1.1042986811 0 -4.5652964363 -0.9061918102 -0.3686224271 0 -4.9335044844 0.0946033461 0.52474796 0 3.6533917075 1.0482525246 1.7444831196 0 2.1978782824 5.2767584689 -1.4128402444 0 1.4059168602 -4.5168025267 0.9774834188 0 0.4611326523 -3.0443589973 1.2615692896 0 3.2601396141 -3.053029458 -1.8700653711 0 3.0968157104 -4.5130317071 -0.8746880233 0 2.4781571292 -1.8004569638 1.911124803 0 2.37042427 -3.2918013944 2.8812277504 0 5.0946772407 -3.2661285573 -0.1375668355 0 4.1208323603 -1.7880184883 0.0737799163 0 -0.9435289816 -2.53728902 -0.3888493297 0 1.5488790228 -0.0021953886 0.8516525023 0 -1.2595847965 1.8601602355 -1.7983238967 0 -1.9108630937 1.4178462814 1.2288467805 0 -2.9339886476 -1.8335644315 -1.3907110785 0 0.1752706541 3.8485479483 -1.933278306 0 -4.29197494 1.7097888026 1.7970904225 0 -5.3144605933 -1.5408029811 -0.8246278806 0 2.9051954063 0.8680613133 2.521691181 0 4.5827240418 1.3842376675 2.2013791795 0 3.8325573051 0.1288299039 1.1818930126 0 2.1278581469 5.0068190415 -2.4702956165 0 3.0092806956 5.9881474837 -1.2692986807 0 1.2560336713 5.7209379485 -1.0786767944 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6414,.3112,.9219;3.8205,-3.3172,1.4514;1.5263,-1.4514,-2.0913;3.2441,2.1144,.8745;2.5403,4.1348,-.6131;1.7211,-3.0102,-.4384;1.4291,-3.4241,.9414;3.0645,-3.4198,-.8654;2.5157,-2.8963,1.875;4.1039,-2.8842,.1112;1.0629,-2.0083,-1.0765;-.7954,-.4378,-.4182;-.3032,-1.6829,-.5793;.0571,.7782,-.4846;-2.2362,-.2456,-.1063;1.2616,.8389,.2373;-.3278,1.8802,-1.246;2.0688,1.967,.185;-2.647,.7639,.7779;-3.2186,-1.0686,-.6783;1.6836,3.0684,-.6147;.4865,3.0122,-1.3228;-3.9888,.9351,1.1043;-4.5653,-.9062,-.3686;-4.9335,.0946,.5247;3.6534,1.0483,1.7445;2.1979,5.2768,-1.4128;1.4059,-4.5168,.9775;.4611,-3.0444,1.2616;3.2601,-3.053,-1.8701;3.0968,-4.513,-.8747;2.4782,-1.8005,1.9111;2.3704,-3.2918,2.8812;5.0947,-3.2661,-.1376;4.1208,-1.788,.0738;-.9435,-2.5373,-.3888;1.5489,-.0022,.8517;-1.2596,1.8602,-1.7983;-1.9109,1.4178,1.2288;-2.934,-1.8336,-1.3907;.1753,3.8485,-1.9333;-4.292,1.7098,1.7971;-5.3145,-1.5408,-.8246;2.9052,.8681,2.5217;4.5827,1.3842,2.2014;3.8326,.1288,1.1819;2.1279,5.0068,-2.4703;3.0093,5.9881,-1.2693;1.256,5.7209,-1.0787; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF15/ #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 dimethomorph_Z CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2584.8971430378 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560664860 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.085872 0.000000 8.882392 4.614709 0.000000 10.048649 5.492458 4.945867 0.000000 10.063780 7.837940 5.866748 2.605842 0.000000 9.100184 2.841302 2.280348 5.504931 7.193915 0.000000 8.893054 2.447469 3.619191 5.828667 7.796699 1.469842 0.000000 10.550749 2.439144 2.782755 5.804015 7.576962 1.467888 2.436941 0.000000 9.749251 1.435015 4.335773 5.161280 7.458443 2.448747 1.526692 2.843437 0.000000 11.239584 1.436618 3.680776 5.129104 7.227424 2.448569 2.852174 1.523452 2.373557 0.000000 8.290333 3.963319 1.246912 5.055794 6.335293 1.357989 2.492096 2.458285 3.407474 3.380158 0.000000 6.044197 5.752652 3.035933 4.949937 5.663348 3.598684 3.964263 4.898065 4.718750 5.501649 2.520571 0.000000 6.811957 4.878441 2.384720 5.395926 6.475548 2.424713 2.888794 3.799962 3.929616 4.619738 1.489730 1.348563 0.000000 6.860431 5.889297 3.116247 3.713438 4.177311 4.137989 4.644951 5.178086 5.011472 5.490424 3.021060 1.486501 2.489147 0.000000 4.557698 6.967416 4.421623 6.046874 6.500764 4.838778 4.963422 6.224883 5.790707 6.870683 3.864292 1.486670 2.454851 2.539762 0.000000 7.950095 5.029386 3.276850 2.441955 3.636158 3.934822 4.323974 4.754196 4.266899 4.685674 3.142012 2.508134 3.078109 1.405626 3.678140 0.000000 6.857270 7.176198 3.905360 4.160528 3.702722 5.363435 6.000642 6.304196 6.375096 6.646939 4.133254 2.505378 3.625071 1.393664 3.075685 2.410602 0.000000 8.896747 5.709224 4.142624 1.370544 2.357651 5.028131 5.481407 5.577853 5.168003 5.261301 4.290329 3.788222 4.419575 2.430809 4.849091 1.388204 2.792710 0.000000 4.022522 7.677036 5.527717 6.044647 6.340863 5.899396 5.846417 7.268002 6.422884 7.702386 4.988681 2.510554 3.649919 2.984304 1.403339 3.946506 3.274265 4.902859 0.000000 4.022486 7.690251 4.965537 7.369414 7.761748 5.312955 5.456453 6.711141 6.537680 7.585352 4.401398 2.517404 2.981030 3.765366 1.403447 4.954661 4.168233 6.157661 2.409382 0.000000 8.903301 7.043479 4.757438 2.358584 1.367919 6.081229 6.681225 6.638220 6.516821 6.466660 5.135343 4.298521 5.150106 2.812040 5.158096 2.423808 2.419975 1.414517 5.099462 6.414850 0.000000 7.946108 7.672854 4.647025 3.638480 2.445857 6.210887 6.887748 6.944447 7.018136 7.064624 5.059490 3.789948 4.818756 2.424385 4.416573 2.785342 1.396562 2.422710 4.391675 5.549397 1.392010 0.000000 2.731013 8.898789 6.806168 7.332004 7.471115 7.109774 6.955864 8.520217 7.588306 9.003633 6.240180 3.794857 4.824169 4.349565 2.435410 5.322410 4.451967 6.213307 1.391564 2.790354 6.299426 5.498535 0.000000 2.730873 8.913302 6.353920 8.464954 8.715591 6.629523 6.632449 8.048500 7.689896 8.904900 5.778602 3.799217 4.337428 4.921072 2.435143 6.112705 5.146840 7.250754 2.789876 1.391409 7.409926 6.464127 2.427401 0.000000 1.766765 9.440954 7.138819 8.430570 8.571833 7.406164 7.282737 8.845963 8.139954 9.524624 6.553097 4.277446 5.081172 5.137318 2.790934 6.246273 5.247490 7.256309 2.395857 2.396147 7.343592 6.426696 1.390959 1.391143 0.000000 10.353834 4.378455 5.048375 1.435634 4.040306 4.996946 5.059071 5.207830 4.107442 4.281892 4.900162 5.164998 5.339812 4.239744 6.307662 2.834796 5.048313 2.405645 6.380437 7.587800 3.677880 4.826454 7.669828 8.708151 8.725365 0.000000 10.403830 9.202852 6.795505 4.040676 1.435569 8.357626 9.046454 8.756743 8.815343 8.518008 7.380643 6.527224 7.442255 5.067698 7.201683 4.826432 4.235977 3.677481 6.974114 8.375024 2.403811 2.839928 7.966250 9.222787 9.025830 5.474255 0.000000 9.384660 2.737498 4.339250 6.882017 8.869468 2.091429 1.093541 2.711161 2.159428 3.270305 3.260225 4.840699 3.657246 5.656352 5.716913 5.408504 6.990844 6.565651 6.659667 6.001447 7.755479 7.926059 7.670920 7.106610 7.852280 6.050559 10.112106 0.000000 7.862627 3.375773 3.861886 5.874287 7.705719 2.116288 1.088018 3.382636 2.149263 3.823429 2.627197 3.345881 2.413798 4.221911 4.120667 4.095038 5.582296 5.371953 4.939314 4.605083 6.510049 6.584947 5.971875 5.700375 6.284751 5.212791 8.911215 1.772403 0.000000 10.823735 3.378722 2.370775 5.851092 7.332339 2.102392 3.375569 1.087291 3.821609 2.160047 2.559107 5.039332 4.029966 5.182415 6.418931 4.856136 6.131896 5.553696 7.514937 6.879795 6.444614 6.691729 8.792036 8.252314 9.098271 5.480887 8.409686 3.699906 4.200197 0.000000 11.015150 2.713734 3.649748 6.855960 8.669683 2.083624 2.695364 1.093767 3.242311 2.153903 3.232822 5.653807 4.433603 6.114687 6.873347 5.766055 7.262231 6.646129 7.972935 7.196277 7.716389 7.977679 9.154524 8.483711 9.363480 6.172335 9.845694 2.507926 3.696947 1.774558 0.000000 9.412945 2.076951 4.128873 4.121556 6.450051 2.748970 2.162648 3.267250 1.097089 2.656533 3.312448 4.242514 3.735205 4.272102 5.358434 3.353761 5.602553 4.164280 5.841834 6.300261 5.542283 6.130800 7.067984 7.457023 7.774704 3.086113 7.823955 3.065929 2.457153 4.059290 3.937201 0.000000 9.901173 2.036628 5.369000 5.832416 8.209385 3.394251 2.160207 3.812492 1.090826 3.293036 4.361286 5.390206 4.659590 5.765903 6.278995 5.028145 7.145954 5.917451 6.785781 6.989247 7.290094 7.807917 7.839937 8.022274 8.388570 4.666290 9.585876 2.460720 2.515932 4.839772 4.015713 1.782362 0.000000 12.314819 2.037366 4.454663 5.779198 7.843777 3.396606 3.824289 2.162179 3.292225 1.090619 4.326555 6.539985 5.642568 6.469512 7.928850 5.628854 7.557606 6.053589 8.775654 8.615755 7.210344 7.877643 10.084791 9.946747 10.597057 4.922733 9.110361 4.051478 4.845255 2.532290 2.467705 3.632012 4.066366 0.000000 10.997779 2.079979 3.395987 4.079061 6.168452 2.741280 3.267212 2.158829 2.655086 1.096932 3.274572 5.121968 4.473191 4.838543 6.543969 3.886190 5.915119 4.280609 7.267128 7.412809 5.477108 6.180677 8.616509 8.741978 9.258977 3.324783 7.471202 3.953948 4.047547 2.473778 3.061682 2.464624 3.634151 1.782653 0.000000 6.503657 5.166303 3.190248 6.385154 7.530246 2.706734 2.861043 4.131584 4.149708 5.083965 2.185951 2.104956 1.084557 3.464520 2.646296 4.080825 4.541837 5.449084 3.893652 2.723328 6.194890 5.806374 4.853976 3.972164 4.866356 6.207970 8.483887 3.362326 2.225775 4.486738 4.523713 4.188166 4.716458 6.087223 5.140349 0.000000 8.196542 4.063139 3.280507 2.711849 4.499268 3.277471 3.425179 4.114014 3.218370 3.922007 2.824656 2.701463 2.881405 2.149464 3.911996 1.080434 3.386119 2.143060 4.265859 5.119224 3.405429 3.865687 5.622161 6.299954 6.491343 2.515862 5.780699 4.518622 3.256683 4.432127 5.071884 2.284685 3.951660 4.919807 3.226328 3.765321 0.000000 6.225944 7.948129 4.337402 5.243241 4.584556 5.869754 6.531367 6.888085 7.097191 7.410923 4.569473 2.720403 3.867059 2.151737 2.872437 3.397531 1.083327 3.875971 3.124670 3.697255 3.394591 2.145245 4.090196 4.541418 4.691646 6.111302 4.876043 7.448198 6.031428 6.676263 7.774889 6.413333 7.849706 8.331482 6.764826 4.628614 4.286982 0.000000 4.867901 7.437648 5.574037 5.213827 5.530634 5.964757 5.889211 7.248615 6.214788 7.478883 5.088874 2.720359 3.933020 2.686623 2.157617 3.373857 2.973996 4.150803 1.083035 3.395561 4.363884 3.847134 2.136936 3.872864 3.373883 5.600305 6.225068 6.803254 5.053584 7.505415 8.042202 5.485114 6.575756 8.537230 6.927705 4.381298 3.758804 3.127869 0.000000 4.867549 7.476749 4.531115 7.673720 8.135997 4.895025 5.196678 6.226851 6.441523 7.272626 4.013007 2.732692 2.757220 4.072931 2.158343 5.234057 4.539297 6.477305 3.395834 1.083338 6.778920 5.931751 3.873429 2.136785 3.374148 7.843972 8.768879 5.625201 4.475205 6.331201 6.619398 6.339916 6.965107 8.251187 7.205367 2.336854 5.336498 4.075951 4.298900 0.000000 8.193362 8.723034 5.471671 4.506496 2.723655 7.187921 7.920061 7.894085 8.091593 8.058752 5.985393 4.648657 5.714831 3.396986 5.090668 3.866487 2.144699 3.407721 4.983054 6.105036 2.149970 1.081206 5.920697 6.894104 6.799528 5.784886 2.530135 8.942377 7.602693 7.559906 8.920317 7.210685 8.887224 8.834238 7.167051 6.664525 4.946803 2.455750 4.501033 6.499867 0.000000 2.870807 9.549990 7.678854 7.603072 7.640046 7.964467 7.734362 9.355138 8.219857 9.717877 7.124369 4.663219 5.750478 4.998834 3.416484 5.833837 5.000383 6.566949 2.153972 3.872911 6.585634 5.853559 1.082566 3.407106 2.153889 7.973033 8.071253 8.479868 6.743941 9.652300 10.022780 7.626894 8.401120 10.798699 9.272528 5.833360 6.159571 4.705848 2.465325 4.955962 6.200502 0.000000 2.870735 9.580361 6.957611 9.460227 9.693049 7.197746 7.220935 8.587132 8.392637 9.559578 6.399417 4.669457 5.019293 5.860611 3.416042 7.073555 6.061962 8.236328 3.872320 2.153417 8.382246 7.391153 3.407094 1.082552 2.154181 9.681215 10.161711 7.567539 6.322213 8.769466 8.921111 8.262969 8.709582 10.573502 9.481192 4.504213 7.230675 5.381139 4.955284 2.464306 7.772474 4.299445 0.000000 9.695680 4.415840 5.344255 2.093168 4.542230 5.020448 4.806118 5.466550 3.839322 4.618078 4.961349 4.903325 5.139762 4.142210 5.880506 2.814366 5.066813 2.714324 5.820522 7.175727 4.021295 5.022724 7.038548 8.204275 8.125961 1.093764 5.951256 5.799067 4.782090 5.898175 6.366182 2.770585 4.209478 5.381172 3.811142 5.905958 2.320769 6.082120 5.016785 7.530056 6.015193 7.282363 9.195826 0.000000 11.347625 4.821498 5.984126 2.021311 4.433785 5.870952 5.886661 5.898190 4.764701 4.776773 5.885876 6.253488 6.404025 5.297499 7.381009 3.896773 6.020313 3.274949 7.394589 8.670009 4.378536 5.643521 8.653145 9.774316 9.748480 1.088714 5.822524 6.812657 6.122355 6.165649 6.815270 3.828280 5.217452 5.230552 3.847497 7.254456 3.598357 7.096245 6.566096 8.930752 6.526397 8.889866 10.754852 1.784136 0.000000 10.478738 3.456555 4.304634 2.093626 4.576008 4.115442 4.296226 4.168200 3.371376 3.209087 4.164019 4.929434 4.846490 4.177716 6.215257 2.829523 5.125530 2.735627 6.523110 7.390020 4.060389 5.077742 7.863226 8.602285 8.790725 1.092678 5.992160 5.245214 4.630549 4.445935 5.130080 2.467453 4.089779 3.854823 2.232784 5.690907 2.311150 6.148911 5.886480 7.500362 6.075882 8.299754 9.512189 1.789280 1.782737 0.000000 10.509748 9.355938 6.497192 4.560682 2.092757 8.280460 9.121854 8.629059 9.027285 8.534439 7.231122 6.511517 7.364674 5.110004 7.226421 5.045127 4.159916 4.036602 7.166066 8.288920 2.719919 2.826525 8.171310 9.174914 9.108402 5.980122 1.093610 10.154199 9.029189 8.161096 9.701155 8.102997 9.877487 9.093146 7.524233 8.407104 6.038276 4.672021 6.547950 8.577799 2.332933 8.384226 10.048268 6.530965 6.401094 6.327658 0.000000 11.408929 9.728789 7.630281 4.433626 2.021216 9.127944 9.796654 9.416759 9.437383 9.045559 8.232214 7.516126 8.384134 6.039428 8.229634 5.642632 5.292628 4.378201 7.967279 9.430433 3.272731 3.901745 8.952126 10.281894 10.051881 5.822398 1.088601 10.861528 9.720315 9.064587 10.508955 8.429682 10.185895 9.553603 7.969201 9.438377 6.520385 5.961825 7.164928 9.824274 3.612529 9.000857 11.232431 6.371634 5.976396 6.404508 1.783902 0.000000 9.779371 9.729610 7.248467 4.557893 2.093310 8.766892 9.367092 9.320340 9.196093 9.141887 7.731685 6.524883 7.582714 5.120641 6.981434 5.056326 4.157847 4.043408 6.576705 8.141269 2.726552 2.826509 7.428188 8.849345 8.516865 5.962512 1.093632 10.443256 9.107088 9.034669 10.400203 8.185590 9.907178 9.817751 8.119092 8.573929 6.046998 4.663886 5.819837 8.644314 2.324701 7.425615 9.796368 6.263609 6.374371 6.558988 1.790711 1.783708 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7337,-.5601,-.6923;-4.0672,-3.0153,-1.1493;-1.65,-.9777,2.2123;-2.8703,2.3443,-1.2426;-1.9679,4.4478,.0029;-1.9893,-2.7057,.7636;-1.717,-3.3259,-.5409;-3.3807,-2.9013,1.1885;-2.7128,-2.8039,-1.5737;-4.3278,-2.3826,.1139;-1.2325,-1.7108,1.2941;.8116,-.4602,.5124;.1731,-1.6099,.8111;.1065,.8429,.3927;2.2716,-.4749,.2327;-1.0661,.9456,-.3756;.6009,1.9837,1.0225;-1.7363,2.1553,-.4965;2.8178,.3578,-.756;3.1375,-1.3229,.9405;-1.2425,3.3003,.1713;-.0765,3.2011,.9251;4.1775,.3318,-1.0511;4.5006,-1.356,.6633;5.0037,-.528,-.335;-3.3823,1.2276,-1.9855;-1.5118,5.6376,.6641;-1.8214,-4.4095,-.4377;-.7042,-3.1033,-.8701;-3.5544,-2.3873,2.1307;-3.5413,-3.9732,1.3347;-2.5462,-1.7335,-1.7466;-2.5925,-3.3407,-2.5157;-5.362,-2.614,.3717;-4.2168,-1.2961,.0117;.7129,-2.5489,.7543;-1.4362,.07,-.889;1.5112,1.9299,1.6073;2.1739,1.027,-1.3132;2.7492,-1.9515,1.7328;.317,4.0689,1.4361;4.5849,.9705,-1.8244;5.1597,-2.0069,1.2236;-2.6432,.8642,-2.7052;-4.2553,1.6047,-2.5156;-3.6808,.4154,-1.3183;-1.4977,5.5012,1.749;-2.2307,6.4118,.4015;-.5171,5.9248,.3119; 0.1948196 0.1117526 0.0800610 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= 734 RedAO= T EigKep= 1.12D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 6.65D-07 NBFU= 729 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= 749 749 749 749 749 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.70998527934 -1629.70998528 1 1.623644615747e+03 -8.990163807764e+03 3.151953370956e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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 3.5665 347.63 0.1444 0.000 102 103 0.69847 -1629.57891861 2 Singlet-A 4.2028 295.00 0.3904 0.000 101 103 0.68529 3 Singlet-A 4.3179 287.14 0.0180 0.000 99 103 -0.33389 100 103 0.54079 102 104 -0.25205 4 Singlet-A 4.3846 282.77 0.0454 0.000 97 103 -0.14936 99 103 0.42815 100 103 0.42365 102 104 0.28546 5 Singlet-A 4.4359 279.50 0.0722 0.000 98 103 -0.10386 99 103 -0.37992 101 104 0.10387 102 104 0.55632 6 Singlet-A 4.7303 262.11 0.2164 0.000 99 103 -0.10351 102 105 0.65960 102 106 0.10419 7 Singlet-A 4.7834 259.20 0.0095 0.000 97 103 0.17355 98 103 0.50329 99 104 -0.12437 101 104 -0.35282 102 104 0.15464 102 106 0.10618 8 Singlet-A 4.8812 254.01 0.1181 0.000 95 103 -0.10415 97 103 0.59627 99 103 0.17937 101 104 0.16606 102 106 -0.10898 9 Singlet-A 4.9771 249.11 0.0251 0.000 99 105 0.15658 100 105 -0.10781 101 104 0.13116 101 105 -0.14537 102 105 -0.15544 102 106 0.59406 10 Singlet-A 5.2514 236.10 0.0470 0.000 98 103 0.32697 99 104 -0.11411 101 104 0.44575 102 107 -0.32691 102 110 -0.16675 PT30536.700S 2023-01-19T04:01:32.000 -101.55992 -19.16187 -19.16043 -19.13601 -19.09848 -14.35158 -10.28409 -10.24347 -10.24090 -10.23972 -10.21739 -10.21669 -10.21509 -10.21410 -10.20583 -10.20424 -10.20132 -10.19670 -10.18945 -10.18930 -10.18705 -10.18688 -10.18680 -10.18028 -10.17694 -10.17684 -10.17469 -9.47450 -7.23890 -7.22949 -7.22908 -1.08102 -1.06029 -1.04963 -1.03932 -0.94269 -0.90004 -0.87213 -0.84982 -0.81264 -0.78192 -0.76784 -0.76284 -0.75413 -0.74672 -0.72043 -0.70428 -0.69738 -0.66566 -0.64234 -0.62844 -0.61353 -0.60545 -0.60417 -0.57405 -0.54674 -0.54324 -0.52232 -0.51549 -0.50567 -0.49790 -0.48655 -0.48194 -0.47843 -0.47697 -0.47585 -0.46881 -0.46442 -0.45901 -0.45491 -0.44927 -0.44377 -0.43696 -0.43624 -0.42547 -0.41646 -0.41266 -0.40469 -0.40192 -0.39476 -0.39084 -0.38333 -0.37670 -0.37110 -0.36836 -0.36139 -0.35926 -0.34901 -0.34266 -0.33546 -0.33395 -0.33217 -0.32777 -0.32264 -0.29437 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0.30905 0.31005 0.31396 0.32029 0.32177 0.32232 0.32323 0.32808 0.32958 0.33274 0.33421 0.33611 0.33781 0.34363 0.34459 0.34721 0.34969 0.35318 0.36156 0.36479 0.36899 0.37182 0.37418 0.37772 0.38528 0.38734 0.39351 0.39538 0.39744 0.40710 0.41262 0.41661 0.42021 0.43284 0.43619 0.44293 0.44843 0.45145 0.45485 0.45720 0.46085 0.46380 0.47191 0.47503 0.47987 0.49378 0.50134 0.51217 0.51405 0.51907 0.52105 0.52505 0.52898 0.53489 0.54174 0.55197 0.55601 0.55866 0.56155 0.56838 0.57492 0.57877 0.58366 0.58774 0.59213 0.59651 0.59840 0.60919 0.61376 0.61678 0.62421 0.62806 0.63107 0.63529 0.63739 0.64459 0.65010 0.65528 0.65774 0.66185 0.66535 0.66860 0.66990 0.67664 0.68080 0.68176 0.68949 0.69385 0.69630 0.69949 0.70278 0.70510 0.71003 0.71464 0.71587 0.72210 0.72583 0.73103 0.73394 0.73865 0.74164 0.74421 0.74930 0.75094 0.75625 0.75899 0.76287 0.76708 0.77493 0.78196 0.78367 0.78864 0.79319 0.80664 0.81571 0.82386 0.83052 0.83905 0.84028 0.84750 0.85456 0.85903 0.86134 0.86819 0.87420 0.87734 0.88248 0.89366 0.89918 0.90381 0.91012 0.91511 0.91813 0.93312 0.93352 0.94013 0.94258 0.95330 0.95862 0.96343 0.96994 0.97374 0.98140 0.99296 0.99608 0.99900 1.00728 1.01011 1.02023 1.02518 1.02755 1.03721 1.04634 1.04961 1.05270 1.05942 1.06630 1.07343 1.07964 1.08247 1.08631 1.10090 1.10221 1.11209 1.11833 1.12431 1.13120 1.13924 1.14391 1.16149 1.17658 1.17995 1.19306 1.19548 1.20283 1.22390 1.22565 1.23601 1.24526 1.26291 1.26962 1.27594 1.27954 1.28993 1.29516 1.30381 1.30822 1.31894 1.32846 1.33403 1.34870 1.35440 1.36853 1.38002 1.39143 1.39802 1.40786 1.42192 1.43849 1.44569 1.45357 1.46525 1.47455 1.48155 1.48422 1.49499 1.50443 1.51044 1.51738 1.52396 1.53430 1.53994 1.54472 1.54673 1.56408 1.56625 1.56754 1.57060 1.57427 1.58569 1.59139 1.59326 1.59789 1.60237 1.60720 1.61483 1.61840 1.62363 1.63184 1.63936 1.64366 1.65257 1.66191 1.66757 1.67606 1.68330 1.68678 1.69499 1.69701 1.70558 1.70972 1.71214 1.71657 1.71949 1.73192 1.73615 1.74285 1.74542 1.75568 1.75939 1.76982 1.77896 1.78014 1.78454 1.78593 1.78805 1.80991 1.81869 1.82093 1.82807 1.84010 1.84463 1.86101 1.86892 1.87714 1.88932 1.89429 1.90276 1.90796 1.91486 1.91813 1.92490 1.93752 1.94281 1.95802 1.96010 1.96269 1.97220 1.97577 1.98499 1.99022 1.99443 2.01048 2.01926 2.02845 2.04587 2.05626 2.06326 2.07273 2.07635 2.08179 2.09008 2.09460 2.09983 2.10368 2.11743 2.12724 2.14107 2.15173 2.16074 2.17049 2.17710 2.18616 2.20525 2.20875 2.21865 2.22455 2.22714 2.24732 2.26080 2.26495 2.27417 2.27686 2.28482 2.29993 2.32376 2.32815 2.33949 2.35642 2.35887 2.40387 2.40708 2.41801 2.42500 2.44302 2.45297 2.45968 2.46062 2.46929 2.47169 2.48963 2.49745 2.50808 2.52179 2.53886 2.54398 2.54761 2.55243 2.55883 2.56046 2.56456 2.57893 2.59482 2.60725 2.62026 2.62400 2.63255 2.63640 2.65764 2.67410 2.68205 2.68612 2.69419 2.70221 2.71047 2.71990 2.72927 2.73447 2.74425 2.75139 2.75604 2.76380 2.77272 2.78736 2.79450 2.80466 2.80935 2.81324 2.82098 2.82723 2.83083 2.83470 2.84060 2.85223 2.85605 2.86928 2.88001 2.88783 2.89847 2.90921 2.91207 2.91912 2.92168 2.93201 2.93491 2.94013 2.94281 2.94679 2.95925 2.97107 2.98686 3.00294 3.00694 3.03062 3.03547 3.03935 3.04684 3.07297 3.07674 3.10687 3.13503 3.14011 3.14292 3.15825 3.16309 3.17795 3.19124 3.19511 3.20298 3.21205 3.22240 3.24688 3.25230 3.26215 3.27239 3.31875 3.32641 3.34387 3.36785 3.36850 3.37542 3.40637 3.43176 3.44810 3.46523 3.48885 3.51566 3.53485 3.57060 3.59793 3.61262 3.63329 3.64478 3.69392 3.72282 3.74451 3.78437 3.78753 3.79191 3.80462 3.83338 3.83985 3.84615 3.85082 3.86299 3.88702 3.94782 3.99623 4.03164 4.04167 4.05941 4.07972 4.11281 4.13524 4.14712 4.15680 4.16341 4.16895 4.20395 4.23489 4.28440 4.30959 4.43784 4.45100 4.83657 4.85383 4.86831 5.00384 5.00893 5.06992 5.11165 5.15395 5.27587 5.32240 5.38742 5.49861 5.63659 5.70172 5.79801 5.86060 9.77268 23.54598 23.65813 23.78916 23.83526 23.88039 23.89793 23.91335 23.92368 23.92495 23.94000 23.94643 23.94910 23.95895 23.96134 24.02694 24.05150 24.09548 24.10127 24.16749 24.17549 24.22996 25.82958 26.11656 26.59409 35.56731 49.92647 49.93091 50.01272 50.03240 215.76371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355931 -0.267054 -0.438112 -0.286188 -0.286963 0.181158 -0.210766 -0.091225 -0.305549 -0.299155 -0.548151 1.094034 -0.028761 0.784630 0.537188 0.114518 -0.820848 -0.923495 -0.607355 -0.583124 -0.356105 0.011357 -0.722199 -0.589987 0.736972 -0.252653 -0.251025 0.187964 0.214619 0.190803 0.186831 0.171692 0.190437 0.190176 0.180179 0.199084 0.194432 0.160317 0.182758 0.172741 0.173623 0.184297 0.185633 0.181068 0.185155 0.179748 0.179720 0.182552 0.179098 -0.00000 0.4060 -2.2025 -2.9642 3.7152 -185.8619 -140.1899 -171.6746 7.2564 6.5157 3.7446 -19.9531 25.7189 -5.7658 7.2564 6.5157 3.7446 -158.7996 88.7510 -51.4278 18.0785 -6.4437 38.3090 5.9571 10.1104 65.4363 -5.8704 -11235.4497 -4821.5245 -1289.9034 7.6642 -26.0554 -77.3895 190.8290 86.3052 19.9170 -2836.0558 -1918.8798 -1138.7143 -222.5663 -126.8792 -20.8299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-01-19T00:00:00.000 0 Electronic spectrum dimethomorph_Z CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7099853 RMSD=7.883e-09 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.6413668548 0.311239195 0.9219056939 0 3.8205052226 -3.3171834386 1.4513761474 0 1.5262855209 -1.4513538921 -2.0913316187 0 3.2440629629 2.1143947777 0.874519992 0 2.5403329666 4.1348182203 -0.613117868 0 1.7211178087 -3.0101648737 -0.4384140083 0 1.4291495561 -3.4241048198 0.9413839806 0 3.0644779665 -3.4197825149 -0.8653716112 0 2.5156542026 -2.8963116026 1.8750485009 0 4.1038778142 -2.8841814138 0.1111969143 0 1.0628814236 -2.0083340029 -1.0765317945 0 -0.7953950219 -0.4377574809 -0.4182174466 0 -0.3031827427 -1.6829124236 -0.5792750418 0 0.057072018 0.7782080238 -0.4846396504 0 -2.2362061721 -0.2455603846 -0.1062709386 0 1.261603643 0.8388705619 0.2373077625 0 -0.3278444565 1.8802323839 -1.2460073438 0 2.0688192537 1.9670434517 0.1849694664 0 -2.6469856252 0.7638508231 0.7778724282 0 -3.2185507275 -1.0686176677 -0.6783198744 0 1.6836332233 3.0683923702 -0.6147301437 0 0.4865106161 3.012180429 -1.3228469718 0 -3.9888352277 0.9351311215 1.1042986811 0 -4.5652964363 -0.9061918102 -0.3686224271 0 -4.9335044844 0.0946033461 0.52474796 0 3.6533917075 1.0482525246 1.7444831196 0 2.1978782824 5.2767584689 -1.4128402444 0 1.4059168602 -4.5168025267 0.9774834188 0 0.4611326523 -3.0443589973 1.2615692896 0 3.2601396141 -3.053029458 -1.8700653711 0 3.0968157104 -4.5130317071 -0.8746880233 0 2.4781571292 -1.8004569638 1.911124803 0 2.37042427 -3.2918013944 2.8812277504 0 5.0946772407 -3.2661285573 -0.1375668355 0 4.1208323603 -1.7880184883 0.0737799163 0 -0.9435289816 -2.53728902 -0.3888493297 0 1.5488790228 -0.0021953886 0.8516525023 0 -1.2595847965 1.8601602355 -1.7983238967 0 -1.9108630937 1.4178462814 1.2288467805 0 -2.9339886476 -1.8335644315 -1.3907110785 0 0.1752706541 3.8485479483 -1.933278306 0 -4.29197494 1.7097888026 1.7970904225 0 -5.3144605933 -1.5408029811 -0.8246278806 0 2.9051954063 0.8680613133 2.521691181 0 4.5827240418 1.3842376675 2.2013791795 0 3.8325573051 0.1288299039 1.1818930126 0 2.1278581469 5.0068190415 -2.4702956165 0 3.0092806956 5.9881474837 -1.2692986807 0 1.2560336713 5.7209379485 -1.0786767944 Gaussian 16 19-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.6414,.3112,.9219;3.8205,-3.3172,1.4514;1.5263,-1.4514,-2.0913;3.2441,2.1144,.8745;2.5403,4.1348,-.6131;1.7211,-3.0102,-.4384;1.4291,-3.4241,.9414;3.0645,-3.4198,-.8654;2.5157,-2.8963,1.875;4.1039,-2.8842,.1112;1.0629,-2.0083,-1.0765;-.7954,-.4378,-.4182;-.3032,-1.6829,-.5793;.0571,.7782,-.4846;-2.2362,-.2456,-.1063;1.2616,.8389,.2373;-.3278,1.8802,-1.246;2.0688,1.967,.185;-2.647,.7639,.7779;-3.2186,-1.0686,-.6783;1.6836,3.0684,-.6147;.4865,3.0122,-1.3228;-3.9888,.9351,1.1043;-4.5653,-.9062,-.3686;-4.9335,.0946,.5247;3.6534,1.0483,1.7445;2.1979,5.2768,-1.4128;1.4059,-4.5168,.9775;.4611,-3.0444,1.2616;3.2601,-3.053,-1.8701;3.0968,-4.513,-.8747;2.4782,-1.8005,1.9111;2.3704,-3.2918,2.8812;5.0947,-3.2661,-.1376;4.1208,-1.788,.0738;-.9435,-2.5373,-.3888;1.5489,-.0022,.8517;-1.2596,1.8602,-1.7983;-1.9109,1.4178,1.2288;-2.934,-1.8336,-1.3907;.1753,3.8485,-1.9333;-4.292,1.7098,1.7971;-5.3145,-1.5408,-.8246;2.9052,.8681,2.5217;4.5827,1.3842,2.2014;3.8326,.1288,1.1819;2.1279,5.0068,-2.4703;3.0093,5.9881,-1.2693;1.256,5.7209,-1.0787; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_Z/gaussian/water/CONF15/ #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 dimethomorph_Z CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1421 A 1259 A 1259 1825 1421 102 102 2584.8971430378 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560664860 PCM SMD-Coulomb. 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9.907178 9.817751 8.119092 8.573929 6.046998 4.663886 5.819837 8.644314 2.324701 7.425615 9.796368 6.263609 6.374371 6.558988 1.790711 1.783708 0.000000 C21H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.68199999999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.7337,-.5601,-.6923;-4.0672,-3.0153,-1.1493;-1.65,-.9777,2.2123;-2.8703,2.3443,-1.2426;-1.9679,4.4478,.0029;-1.9893,-2.7057,.7636;-1.717,-3.3259,-.5409;-3.3807,-2.9013,1.1885;-2.7128,-2.8039,-1.5737;-4.3278,-2.3826,.1139;-1.2325,-1.7108,1.2941;.8116,-.4602,.5124;.1731,-1.6099,.8111;.1065,.8429,.3927;2.2716,-.4749,.2327;-1.0661,.9456,-.3756;.6009,1.9837,1.0225;-1.7363,2.1553,-.4965;2.8178,.3578,-.756;3.1375,-1.3229,.9405;-1.2425,3.3003,.1713;-.0765,3.2011,.9251;4.1775,.3318,-1.0511;4.5006,-1.356,.6633;5.0037,-.528,-.335;-3.3823,1.2276,-1.9855;-1.5118,5.6376,.6641;-1.8214,-4.4095,-.4377;-.7042,-3.1033,-.8701;-3.5544,-2.3873,2.1307;-3.5413,-3.9732,1.3347;-2.5462,-1.7335,-1.7466;-2.5925,-3.3407,-2.5157;-5.362,-2.614,.3717;-4.2168,-1.2961,.0117;.7129,-2.5489,.7543;-1.4362,.07,-.889;1.5112,1.9299,1.6073;2.1739,1.027,-1.3132;2.7492,-1.9515,1.7328;.317,4.0689,1.4361;4.5849,.9705,-1.8244;5.1597,-2.0069,1.2236;-2.6432,.8642,-2.7052;-4.2553,1.6047,-2.5156;-3.6808,.4154,-1.3183;-1.4977,5.5012,1.749;-2.2307,6.4118,.4015;-.5171,5.9248,.3119; 0.1948196 0.1117526 0.0800610 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= 1259 RedAO= T EigKep= 1.15D-06 NBF= 1259 NBsUse= 1250 1.00D-06 EigRej= 8.47D-07 NBFU= 1250 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= 1384 1384 1384 1384 1384 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71604558177 -1629.79423185750 -0.078186275729 -1629.79425502343 -0.000023165933 -1629.79460626622 -0.000351242794 -1629.79464959396 -0.000043327734 -1629.79465518118 -0.000005587221 -1629.79465568921 -0.000000508034 -1629.79465573883 -0.000000049619 -1629.79465574338 -0.000000004542 -1629.79465574394 -0.000000000569 -1629.79465574395 -0.000000000010 -1629.79465574400 -0.000000000043 -1629.79465574370 0.000000000302 -1629.79465574 13 1.623272646523e+03 -8.990302656197e+03 3.152379518149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320557993 LenY= 11318537331 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. PT28758.500S 2023-01-19T05:01:34.000 -101.55793 -19.16123 -19.15981 -19.13568 -19.09720 -14.35012 -10.28101 -10.24143 -10.23840 -10.23722 -10.21530 -10.21463 -10.21297 -10.21193 -10.20378 -10.20243 -10.19927 -10.19516 -10.18769 -10.18752 -10.18540 -10.18516 -10.18491 -10.17844 -10.17485 -10.17483 -10.17271 -9.47266 -7.23634 -7.22801 -7.22761 -1.07785 -1.05706 -1.04629 -1.03593 -0.94001 -0.89724 -0.86960 -0.84734 -0.81035 -0.77996 -0.76572 -0.76072 -0.75180 -0.74467 -0.71836 -0.70230 -0.69542 -0.66365 -0.64060 -0.62663 -0.61180 -0.60359 -0.60232 -0.57233 -0.54492 -0.54155 -0.52046 -0.51351 -0.50380 -0.49611 -0.48469 -0.48046 -0.47715 -0.47619 -0.47415 -0.46727 -0.46322 -0.45822 -0.45327 -0.44761 -0.44211 -0.43549 -0.43469 -0.42413 -0.41465 -0.41097 -0.40410 -0.40045 -0.39320 -0.38997 -0.38190 -0.37544 -0.36952 -0.36707 -0.36007 -0.35783 -0.34838 -0.34139 -0.33461 -0.33313 -0.33154 -0.32706 -0.32179 -0.29362 -0.28911 -0.27651 -0.27117 -0.25045 -0.24517 -0.23859 -0.21407 -0.06331 -0.03056 -0.02026 -0.00742 0.00065 0.00368 0.00742 0.01109 0.01442 0.01903 0.02035 0.02596 0.02969 0.03053 0.03767 0.03890 0.04482 0.04667 0.04781 0.05187 0.05456 0.05724 0.06083 0.06474 0.06582 0.07061 0.07242 0.07685 0.07890 0.08066 0.08276 0.08973 0.09067 0.09508 0.09749 0.09857 0.10503 0.10568 0.10964 0.11175 0.11507 0.11924 0.12271 0.12534 0.12756 0.13007 0.13202 0.13408 0.13486 0.13895 0.14187 0.14470 0.14630 0.14878 0.15324 0.15488 0.15534 0.15711 0.16095 0.16139 0.16783 0.17033 0.17141 0.17263 0.17666 0.17966 0.18129 0.18333 0.18469 0.18827 0.18964 0.19261 0.19271 0.19498 0.19869 0.19957 0.20139 0.20389 0.20517 0.20902 0.20961 0.21356 0.21493 0.21877 0.21946 0.22186 0.22511 0.22586 0.22776 0.23000 0.23330 0.23682 0.23963 0.24104 0.24186 0.24273 0.24582 0.24840 0.25153 0.25570 0.25926 0.26037 0.26152 0.26378 0.26451 0.26994 0.27109 0.27567 0.27627 0.27840 0.28121 0.28539 0.28883 0.28955 0.29237 0.29354 0.29716 0.29985 0.30239 0.30549 0.30636 0.31093 0.31117 0.31579 0.31709 0.31849 0.31961 0.32259 0.32473 0.32638 0.32844 0.33113 0.33362 0.33772 0.34137 0.34628 0.34743 0.35160 0.35318 0.35821 0.36009 0.36417 0.36625 0.36778 0.37187 0.37481 0.37898 0.38019 0.38240 0.38714 0.39243 0.39534 0.39628 0.39978 0.40638 0.40783 0.41154 0.41673 0.41901 0.42048 0.42499 0.42671 0.42992 0.43378 0.43636 0.43812 0.44380 0.44637 0.45094 0.45279 0.45715 0.45884 0.45975 0.46291 0.47123 0.47392 0.47862 0.48060 0.48514 0.48651 0.49182 0.49378 0.49523 0.50108 0.50307 0.50626 0.50735 0.51350 0.51780 0.52107 0.52538 0.52687 0.52862 0.53568 0.53978 0.54560 0.54669 0.54823 0.55014 0.55628 0.55757 0.56333 0.56499 0.56797 0.57169 0.57358 0.57692 0.58264 0.58577 0.58634 0.58975 0.59122 0.59246 0.59466 0.59899 0.59973 0.60246 0.60552 0.60984 0.61220 0.61489 0.62138 0.62321 0.62552 0.62747 0.63259 0.63673 0.63817 0.64184 0.64591 0.64721 0.65250 0.65267 0.65500 0.66202 0.66252 0.66427 0.66732 0.67292 0.67926 0.68308 0.68755 0.68831 0.69131 0.69175 0.69620 0.70215 0.70525 0.70974 0.71331 0.71590 0.71651 0.71910 0.72041 0.72706 0.72958 0.73477 0.74061 0.74378 0.74525 0.74671 0.75447 0.75595 0.75820 0.76516 0.76883 0.77220 0.77588 0.78097 0.78467 0.79101 0.79769 0.79993 0.80767 0.81237 0.81961 0.82258 0.82592 0.82801 0.83413 0.83668 0.84163 0.84392 0.84798 0.85370 0.85691 0.85724 0.86265 0.86353 0.87090 0.87293 0.87613 0.87789 0.88278 0.88526 0.89021 0.89606 0.90109 0.90493 0.91166 0.91783 0.92529 0.92761 0.93081 0.93345 0.94433 0.94786 0.95394 0.95649 0.96018 0.97004 0.98028 0.98413 0.98765 0.98899 0.99230 0.99862 1.00140 1.00467 1.00926 1.01186 1.01934 1.02760 1.03005 1.03787 1.04429 1.04793 1.05865 1.06181 1.06342 1.07256 1.07725 1.07881 1.08721 1.09032 1.09296 1.09779 1.09939 1.10087 1.11127 1.11489 1.12028 1.12159 1.12755 1.12918 1.13503 1.13627 1.14135 1.14261 1.14583 1.14977 1.15091 1.15492 1.15787 1.15990 1.16350 1.17014 1.17339 1.17446 1.18020 1.18344 1.18512 1.18915 1.19529 1.19835 1.19985 1.20656 1.21011 1.21224 1.21584 1.22125 1.22306 1.22688 1.23588 1.23880 1.24131 1.24347 1.24959 1.25235 1.25828 1.26130 1.26600 1.26849 1.27046 1.27508 1.28043 1.28598 1.28648 1.28970 1.29153 1.29847 1.30245 1.30681 1.30934 1.31262 1.31617 1.31733 1.32248 1.32341 1.32894 1.33541 1.33871 1.34028 1.34320 1.34553 1.35006 1.35043 1.35491 1.35655 1.35734 1.36389 1.37042 1.37400 1.37557 1.38484 1.38909 1.39284 1.39482 1.39979 1.40398 1.40946 1.41106 1.41662 1.42069 1.42270 1.42611 1.42805 1.43208 1.43643 1.44251 1.44921 1.45212 1.45518 1.45911 1.46521 1.46654 1.46977 1.47536 1.47943 1.48292 1.48611 1.48795 1.50014 1.50432 1.50493 1.51324 1.51973 1.52390 1.53136 1.53680 1.53927 1.54528 1.55735 1.55779 1.56459 1.57017 1.57243 1.57616 1.57972 1.58229 1.58733 1.58775 1.59831 1.60507 1.61601 1.62269 1.62782 1.63081 1.63651 1.63752 1.64035 1.64956 1.65219 1.65414 1.66806 1.67385 1.67857 1.68683 1.69180 1.69539 1.71062 1.71218 1.71542 1.71914 1.72629 1.73241 1.74565 1.75025 1.75304 1.76273 1.77511 1.78426 1.78783 1.79620 1.79941 1.81055 1.81806 1.82283 1.83618 1.84800 1.85117 1.85376 1.85889 1.87280 1.87457 1.87933 1.89719 1.90258 1.90639 1.91231 1.92009 1.93218 1.93518 1.95416 1.95828 1.97187 1.97345 1.97847 1.98186 1.98516 1.99309 2.00193 2.00830 2.01254 2.01701 2.02404 2.02669 2.04238 2.04645 2.04988 2.05537 2.06063 2.06745 2.06974 2.07537 2.07926 2.08296 2.09253 2.10371 2.10446 2.10864 2.11291 2.11956 2.12603 2.12952 2.13291 2.14333 2.14889 2.15285 2.15809 2.16982 2.17387 2.17495 2.18840 2.19578 2.20349 2.20781 2.21279 2.21678 2.22393 2.23253 2.24376 2.25006 2.25312 2.25884 2.26497 2.27374 2.27419 2.29264 2.29706 2.30141 2.30926 2.31907 2.32651 2.33752 2.35223 2.36060 2.38015 2.39103 2.39390 2.40569 2.41258 2.41845 2.43108 2.43965 2.44750 2.46516 2.46841 2.48915 2.49619 2.50835 2.53086 2.54122 2.54826 2.56155 2.56333 2.57890 2.59120 2.60858 2.61252 2.61998 2.62999 2.64787 2.66907 2.67643 2.68458 2.69284 2.71423 2.72405 2.73092 2.73888 2.74601 2.75753 2.77613 2.78518 2.78875 2.79453 2.80152 2.80854 2.81291 2.82097 2.82742 2.83247 2.83755 2.84483 2.84753 2.85937 2.86208 2.86919 2.87125 2.87615 2.87960 2.88624 2.88933 2.89449 2.89687 2.90735 2.91035 2.91530 2.92085 2.92286 2.92852 2.93100 2.93542 2.94330 2.94758 2.95060 2.95843 2.96517 2.96850 2.97448 2.97775 2.99195 2.99473 3.00305 3.00789 3.01179 3.02150 3.02262 3.02904 3.03612 3.03997 3.04701 3.05792 3.06241 3.06348 3.07374 3.07704 3.08960 3.09981 3.11136 3.11746 3.11866 3.12016 3.12590 3.13457 3.14625 3.15463 3.15807 3.16165 3.16437 3.17168 3.17530 3.18435 3.19711 3.20114 3.20862 3.21155 3.22151 3.22815 3.22952 3.23569 3.23935 3.24263 3.25184 3.25832 3.26702 3.27125 3.27504 3.27920 3.29040 3.29359 3.29595 3.30640 3.31403 3.32263 3.32571 3.33175 3.34289 3.34551 3.35154 3.35364 3.36418 3.37024 3.37953 3.38081 3.39148 3.39660 3.39833 3.40988 3.42342 3.42394 3.43223 3.44505 3.45424 3.46085 3.46287 3.46675 3.46989 3.48238 3.48923 3.49450 3.50402 3.50860 3.51404 3.52349 3.52569 3.53022 3.53457 3.54953 3.55140 3.55961 3.56676 3.57131 3.58857 3.59173 3.59527 3.60465 3.60912 3.61802 3.62238 3.63304 3.63805 3.63989 3.65957 3.66446 3.66927 3.68040 3.68630 3.69678 3.70228 3.70419 3.71141 3.71602 3.73278 3.73984 3.74768 3.75412 3.76150 3.76810 3.77314 3.78023 3.79047 3.79526 3.80149 3.80955 3.82482 3.83199 3.83782 3.84278 3.86346 3.86591 3.88056 3.89121 3.89628 3.89911 3.91161 3.92655 3.93200 3.94152 3.95093 3.96015 3.96973 3.98135 4.00379 4.01197 4.01437 4.02291 4.03793 4.05934 4.07788 4.08790 4.09532 4.10777 4.11240 4.12907 4.13287 4.13906 4.14524 4.16235 4.17869 4.18805 4.20256 4.20461 4.21172 4.22753 4.23373 4.24892 4.25509 4.25740 4.26542 4.27341 4.27584 4.28474 4.29109 4.29693 4.30225 4.30892 4.31560 4.31879 4.32724 4.33814 4.34673 4.35315 4.35840 4.37119 4.37429 4.37813 4.39332 4.39659 4.39898 4.40526 4.41036 4.41423 4.42216 4.42508 4.43243 4.43999 4.44725 4.45035 4.46512 4.47770 4.48420 4.48969 4.49366 4.49911 4.50284 4.50582 4.51913 4.52344 4.53520 4.54626 4.54817 4.55817 4.56758 4.57436 4.58104 4.59352 4.59560 4.60500 4.62252 4.63299 4.64334 4.64777 4.66036 4.66266 4.67993 4.68610 4.69558 4.70665 4.70996 4.71483 4.71974 4.74260 4.75387 4.76120 4.77170 4.79093 4.80533 4.82564 4.82917 4.84877 4.85289 4.88534 4.89561 4.90749 4.92392 4.94095 4.95279 4.98835 5.01233 5.03285 5.05378 5.06887 5.11463 5.13916 5.15533 5.15759 5.17230 5.18262 5.18822 5.19415 5.20271 5.24568 5.25923 5.26583 5.28537 5.29165 5.30945 5.32454 5.36064 5.37510 5.39229 5.40354 5.42289 5.43606 5.43758 5.45508 5.47283 5.48891 5.50389 5.51459 5.51704 5.53261 5.56144 5.58933 5.60562 5.60905 5.64185 5.64256 5.65448 5.67536 5.68600 5.69534 5.70719 5.73475 5.73808 5.76603 5.79298 5.80842 5.82542 5.84395 5.84621 5.85089 5.85767 5.86224 5.86639 5.88374 5.90184 5.90743 5.91015 5.93622 5.95268 5.95793 5.96816 5.97942 5.98280 5.98669 6.06242 6.09025 6.13474 6.14230 6.20361 6.24228 6.26080 6.29152 6.41423 6.47629 6.48807 6.54110 6.55939 6.58431 6.67146 6.73617 6.75753 6.91862 6.95667 7.09073 7.12072 7.13868 7.15273 7.17455 7.19613 7.20441 7.22642 7.23871 7.24072 7.26431 7.27006 7.27543 7.28186 7.28862 7.30505 7.31219 7.31931 7.32854 7.33326 7.34696 7.35707 7.35938 7.36937 7.37588 7.38996 7.40168 7.41510 7.42457 7.43566 7.44309 7.45748 7.46183 7.48511 7.48780 7.50539 7.50876 7.51754 7.52155 7.53560 7.55508 7.56705 7.58699 7.59034 7.60522 7.61908 7.62453 7.64176 7.67178 7.69106 7.70063 7.70629 7.74680 7.75863 7.76969 7.79963 7.83799 7.86040 7.87153 7.87793 7.88889 7.90104 7.91740 7.92192 7.95294 7.95563 7.96076 7.96642 7.97277 7.97937 7.98356 8.01101 8.01739 8.05329 8.05916 8.06266 8.10025 8.12068 8.13196 8.15747 8.16613 8.20183 8.24747 8.25595 8.26652 8.27523 8.30832 8.32574 8.33586 8.35574 8.37531 8.38738 8.40797 8.43413 8.45633 8.46577 8.51235 8.53661 8.55504 8.55833 8.72288 8.77376 8.94775 9.36785 9.39347 10.02290 10.57544 10.69868 10.91693 11.25019 11.45587 14.41783 14.45349 14.45933 14.46291 14.47820 14.48570 14.48697 14.50906 14.56444 14.56943 14.57003 14.67718 14.82877 14.91600 14.91915 15.02793 15.06836 15.10325 15.12540 15.15528 24.01566 24.19584 24.29185 24.30787 24.34228 24.34933 24.48595 24.50143 24.54208 24.93915 24.94226 24.97808 25.01069 25.13711 25.34275 25.35735 25.40710 25.42535 25.67789 25.77480 25.79718 26.03749 27.07988 28.08598 36.15137 50.22051 50.25406 50.28586 50.44188 216.03229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.342790 -0.776749 -0.883876 -0.779453 -0.751908 -0.584236 0.021807 0.103010 -0.000006 -0.054232 0.569753 1.107093 -0.554420 0.733489 0.806856 -0.655454 -0.367413 0.362485 -0.433665 -0.349841 0.342296 -0.569562 -0.764490 -0.798025 1.047007 -0.251548 -0.155668 0.164459 0.191049 0.168951 0.167338 0.243214 0.153581 0.156357 0.210490 0.175779 0.238266 0.161206 0.183383 0.167340 0.158390 0.164552 0.165487 0.187750 0.154567 0.261311 0.174473 0.156941 0.174657 -0.00000 0.1653 -2.1078 -3.0474 3.7091 -184.9430 -139.6603 -171.3152 6.7375 6.8686 3.4844 -19.6369 25.6459 -6.0090 6.7375 6.8686 3.4844 -163.9428 86.2988 -51.0906 13.7359 -5.3330 36.3851 5.6947 10.0196 62.1240 -5.8700 -11218.2729 -4829.5434 -1288.6289 9.8769 -13.0040 -80.7788 179.2667 85.7166 19.0070 -2812.9621 -1914.4162 -1136.7416 -215.1768 -119.7917 -20.8671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-01-19T00:00:00.000 0 Single Point dimethomorph_Z CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7946557 RMSD=2.203e-09 Dipole=-0.113918,-0.6576407,1.2976771 Quadrupole=-14.9237646,18.5886076,-3.664843,-0.5336691,5.2801601,-6.0993302 PG=C01 [X(C21H22Cl1N1O4)] 0 -6.6413668548 0.311239195 0.9219056939 0 3.8205052226 -3.3171834386 1.4513761474 0 1.5262855209 -1.4513538921 -2.0913316187 0 3.2440629629 2.1143947777 0.874519992 0 2.5403329666 4.1348182203 -0.613117868 0 1.7211178087 -3.0101648737 -0.4384140083 0 1.4291495561 -3.4241048198 0.9413839806 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