Gaussian 16 GINC-HAMILTON23 APULGAR Optimization meptyl-dinocap CONF9 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 97 97 716 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C18H24N2O6)] C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 340.2023999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5426,.667,1.2223;.2826,3.2114,.9628;1.4286,3.5111,-.8212;5.1622,.5134,-1.2773;4.9292,-1.5371,-.7062;-1.3895,1.2713,-.7671;1.0109,2.832,.0796;4.539,-.4002,-.7995;.3686,-2.017,1.34;.166,-3.1342,.3085;-.6263,-2.7292,-.9307;-2.1148,-2.5157,-.677;1.1731,-.8758,.7565;-2.8711,-2.1487,-1.9485;1.0406,-2.5493,2.6064;-4.3884,-2.1173,-1.7919;.6822,.4283,.6954;2.4511,-1.1212,.2721;1.4618,1.4417,.1265;3.201,-.1068,-.2895;2.7162,1.1821,-.3839;-4.8902,-1.0362,-.8451;-1.5302,1.1627,.4153;-2.7119,1.4913,1.2128;-3.7781,2.0454,.6379;-5.027,2.4203,1.3467;-.6133,-1.6411,1.6285;-.3437,-3.9658,.8058;1.1415,-3.5293,.0076;-.5123,-3.5128,-1.685;-.1973,-1.826,-1.3772;-2.2618,-1.7378,.0785;-2.5398,-3.4318,-.2504;-2.52,-1.1759,-2.3076;-2.6143,-2.8708,-2.7299;1.1781,-1.7621,3.3474;.429,-3.3307,3.0586;2.0198,-2.9828,2.3954;-4.8396,-1.9641,-2.7756;-4.7387,-3.0966,-1.4508;2.8608,-2.1207,.3206;3.3013,1.9703,-.8342;-5.98,-1.0135,-.8126;-4.5374,-1.1866,.1758;-4.5451,-.052,-1.1661;-2.6819,1.2882,2.276;-3.7436,2.2433,-.4288;-5.8794,1.8931,.9138;-4.9863,2.1947,2.4106;-5.2291,3.486,1.2271; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500040/Gau-3963906.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500040/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization meptyl-dinocap CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3545 1.3683 1.206 1.203 1.2047 1.2056 1.1957 1.4623 1.4617 1.534 1.5133 1.5293 1.0903 1.5256 1.0948 1.0946 1.5249 1.0937 1.0951 1.5243 1.0942 1.0963 1.3948 1.3885 1.5257 1.0948 1.0946 1.0898 1.0904 1.0914 1.5222 1.093 1.0945 1.3994 1.3809 1.0813 1.379 1.3803 1.08 1.0905 1.0906 1.0913 1.463 1.3321 1.0828 1.4841 1.0854 1.0918 1.0883 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.1498 125.4906 117.5023 116.9759 125.3368 117.3672 117.2959 111.1104 111.1869 108.0623 110.3783 108.7105 107.2538 114.9269 108.0145 109.266 109.1975 109.5962 105.4004 114.139 108.413 110.2847 108.4724 109.5591 105.5984 112.2872 110.2171 109.0362 109.7585 109.4715 105.8618 122.3313 119.3751 118.2913 114.3836 109.1693 108.6814 109.5308 108.6749 106.0683 111.5338 110.2658 111.8588 107.8487 107.7659 107.3821 113.9736 108.7235 109.3774 108.9167 109.6406 105.8899 117.7759 122.2953 119.9173 120.7868 119.7631 119.4438 121.9882 116.5907 121.3938 119.4408 119.0209 121.5383 118.0347 120.6509 121.3116 111.2715 112.1888 110.6868 107.3572 107.8205 107.3056 122.083 110.0487 127.8624 120.3061 118.0867 121.5971 124.9232 118.3328 116.744 110.226 112.5262 110.5007 108.4587 106.4644 108.4523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 -120.4529 60.7845 7.4191 -173.3967 30.084 -148.0389 -151.8362 30.0409 -179.7359 0.3703 0.1912 -179.7025 -62.6176 175.2125 61.0399 174.0171 51.8472 -62.3253 56.5652 -65.6048 -179.7773 121.5441 -59.0293 -114.6286 64.7979 2.7503 -177.8232 -179.4195 -59.6214 59.8013 56.7975 176.5956 -63.9817 -61.4772 58.3209 177.7436 -71.8889 167.1048 51.9425 49.64 -71.3664 173.4713 164.6291 43.6228 -71.5395 -178.4946 58.8028 -56.9938 -57.5212 179.7762 63.9796 57.2846 -65.418 178.7854 171.7783 -65.1167 50.1525 -65.2606 57.8444 173.1136 50.5268 173.6318 -71.099 2.178 -179.0289 -177.2545 1.5387 178.7622 -0.3167 -1.7881 179.133 64.9739 -173.3346 -58.1424 -57.9357 63.7558 178.948 -173.3967 -51.7052 63.487 176.5402 -63.1597 56.6692 54.9556 175.2557 -64.9154 -60.4868 59.8133 179.6421 0.8348 178.8683 -177.902 0.1315 -179.5303 0.3607 -0.4485 179.4425 176.58 -2.8221 -1.5549 179.043 -178.791 0.6069 1.3175 -179.2845 177.075 -1.7835 -3.8005 177.341 -179.9601 0.0197 -1.1425 178.8373 -121.0894 0.1161 121.5088 58.9305 -179.864 -58.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 742 A 716 A 1128 742 2495.1672252739 50 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= 716 RedAO= T EigKep= 1.77D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.81D-07 NBFU= 712 Berny optimization. local minimum Step number 29 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00320 0.00378 0.00381 0.00420 0.00467 0.00578 0.00756 0.00807 0.00894 0.01030 0.01229 0.01598 0.01773 0.01820 0.01890 0.01914 0.02170 0.02224 0.02266 0.02298 0.02362 0.02370 0.02952 0.03023 0.03421 0.03500 0.03528 0.03849 0.03996 0.04650 0.04797 0.04843 0.04854 0.04877 0.04922 0.05155 0.05494 0.05551 0.05568 0.05596 0.05619 0.06811 0.07196 0.07550 0.08334 0.08599 0.08668 0.08717 0.08790 0.09116 0.10057 0.11049 0.12220 0.12340 0.12466 0.12539 0.12951 0.15321 0.15759 0.15967 0.15992 0.15998 0.16002 0.16005 0.16009 0.16023 0.16030 0.16039 0.16089 0.16193 0.17526 0.18585 0.21262 0.21860 0.21937 0.22109 0.22221 0.22627 0.22982 0.23410 0.24223 0.24611 0.24822 0.24970 0.25006 0.25025 0.25509 0.25702 0.27190 0.29218 0.29328 0.29763 0.29863 0.29996 0.30133 0.30722 0.31184 0.32073 0.32936 0.34085 0.34163 0.34232 0.34276 0.34281 0.34294 0.34307 0.34358 0.34393 0.34455 0.34500 0.34616 0.34650 0.34671 0.34722 0.34763 0.34820 0.34828 0.34862 0.35022 0.35031 0.35365 0.35645 0.35898 0.36069 0.36263 0.36616 0.38725 0.39850 0.42689 0.44037 0.46514 0.48270 0.49010 0.50184 0.54348 0.59296 0.60631 0.89370 0.95279 1.00929 1.02262 1.02734 1.05426 -8.38678310e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 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-3.12259 -3.08844 0.02209 3.11344 -0.00898 -0.03120 3.12957 1.09490 -3.06352 -1.05062 -1.03954 1.08522 3.09812 -3.05936 -0.93459 1.07830 3.03773 -1.15047 0.93502 0.91819 3.01317 -1.18453 -1.10339 0.99160 3.07708 0.00885 3.11825 -3.10001 0.00939 -3.12836 0.00915 -0.00560 3.13191 3.07991 -0.05280 -0.03128 3.11919 -3.12343 0.00921 0.02223 -3.12831 3.13315 0.00594 -0.03116 3.12481 -3.14007 0.00247 -0.01364 3.12890 -2.11948 -0.00039 2.11917 1.02117 3.14026 -1.02336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000425 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.052597e-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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3695 1.3954 1.2237 1.2202 1.2231 1.2245 1.2015 1.4805 1.4804 1.5448 1.5204 1.5397 1.0899 1.5347 1.0963 1.0962 1.533 1.0959 1.0965 1.5331 1.094 1.0985 1.4034 1.3944 1.5353 1.0971 1.097 1.0928 1.0933 1.0942 1.5323 1.0957 1.0974 1.4061 1.3873 1.0811 1.3847 1.3855 1.0801 1.094 1.093 1.0937 1.4645 1.3372 1.0834 1.4905 1.087 1.0958 1.0915 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.5917 125.246 117.6692 117.0501 124.9745 117.5558 117.4696 111.88 111.1473 108.1678 110.3343 107.5719 107.5509 115.2325 107.5387 109.1508 109.3998 109.297 105.7964 114.6787 108.3894 109.6509 108.7533 109.1408 105.8537 112.3882 109.8931 109.197 109.3019 109.5844 106.2911 121.5384 120.2295 118.2319 114.584 108.7977 108.7774 109.1776 108.7922 106.3985 111.2267 110.2407 111.1563 108.2384 108.0059 107.8499 113.9079 108.5484 109.2468 109.0882 109.6091 106.1459 117.4367 122.6055 119.9326 120.592 120.6166 118.7825 122.1627 116.304 121.5094 119.2126 118.8311 121.9559 117.7392 120.7757 121.4832 111.1367 111.7092 110.7028 107.4784 108.3629 107.2806 121.9525 109.4325 128.6021 120.3796 117.1481 122.4669 125.1921 117.6655 117.1424 110.1086 112.3427 110.2743 108.7855 106.4234 108.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 -124.0741 57.7596 7.448 -173.7517 32.9863 -145.2582 -149.0397 32.7157 -179.4821 0.7441 0.5257 -179.2482 -55.9815 -178.2598 67.4115 -179.8201 57.9016 -56.427 62.3253 -59.953 -174.2816 125.8445 -54.3358 -109.8616 69.9581 7.1836 -172.9967 -177.6906 -57.6198 61.9188 57.5954 177.6662 -62.7953 -59.4628 60.6079 -179.8535 -65.3781 172.9126 57.8 55.8967 -65.8126 179.0748 171.3063 49.597 -65.5155 179.3955 57.4416 -58.7819 -59.0939 178.9522 62.7287 55.9441 -66.0098 177.7667 173.1433 -64.3552 51.1577 -64.5675 57.934 173.4468 51.5414 174.0429 -70.4442 2.8703 -178.9121 -176.9529 1.2647 178.3868 -0.5139 -1.7876 179.3117 62.7391 -175.5213 -60.1908 -59.5563 62.1833 177.5138 -175.2833 -53.5436 61.7868 174.0497 -65.9162 53.5734 52.6092 172.6433 -67.8671 -63.2185 56.8156 176.3052 0.5068 178.6609 -177.6153 0.5389 -179.2414 0.5251 -0.3208 179.4457 176.4643 -3.026 -1.7926 178.7171 -178.9598 0.5267 1.2728 -179.2407 179.5136 0.3381 -1.7889 179.0356 -179.912 0.1414 -0.7816 179.2718 -121.4426 -0.0271 121.4142 58.5043 179.9198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0593990752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 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0.000000 2.687485 0.000000 4.018827 2.141504 0.000000 6.230303 6.008972 4.809771 0.000000 6.206259 6.850153 6.144238 2.141283 0.000000 2.245007 3.090759 3.600209 6.615091 6.914931 0.000000 2.899397 1.205953 1.202992 4.944809 5.921178 2.985697 0.000000 5.572172 5.853716 4.997306 1.204736 1.205630 6.159671 4.864966 0.000000 2.836888 5.242702 6.029476 6.019269 5.021530 4.282972 5.051158 4.958148 0.000000 3.973110 6.380286 6.857874 6.386084 5.125261 4.794223 6.030071 5.274983 1.533964 0.000000 4.021908 6.300953 6.570854 6.643957 5.686419 4.075875 5.884555 5.667634 2.579354 1.525587 0.000000 4.025882 6.421517 6.992771 7.905100 7.111667 3.856854 6.240178 6.983041 3.237904 2.560379 1.524913 0.000000 2.353920 4.188177 4.668983 4.688157 4.084676 3.674015 3.772599 3.738460 1.513302 2.513021 3.085386 3.943893 0.000000 4.837712 6.866806 7.196722 8.489570 7.922278 3.909917 6.632564 7.699851 4.618157 3.910135 2.532171 1.524291 5.029242 0.000000 3.842765 6.038347 6.973389 6.438284 5.207632 5.646519 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5.689788 5.746053 4.699917 3.441897 5.658754 2.787256 7.103312 2.174648 5.053684 6.660800 5.605351 7.060348 6.599796 1.093668 3.264929 3.509458 3.153519 4.205369 4.999361 6.079602 6.677231 5.324681 4.638390 3.009108 3.991809 2.582214 3.770227 7.344879 7.383850 7.875210 2.550793 3.075301 7.341691 7.214320 1.773943 1.760978 0.000000 2.448566 3.818903 5.633628 8.685641 8.682543 3.310179 4.588615 8.051136 4.566934 5.674527 5.785811 5.009517 4.671970 5.769873 5.211605 5.759272 3.813396 6.016816 4.679211 6.572389 6.031523 4.617255 2.183274 1.083416 2.125361 2.794389 3.617579 5.888890 6.615443 6.827853 5.860298 3.925756 5.300025 5.727061 6.822484 4.800584 5.487672 6.208396 6.641746 6.138340 6.805672 6.794281 5.123962 3.759569 4.446552 0.000000 3.952702 4.425663 5.360851 9.217719 9.575561 2.579528 4.855362 8.796811 6.218060 6.851981 6.235097 5.131243 6.004876 5.019610 7.375471 4.548484 4.959369 7.160375 5.348001 7.405708 6.613723 3.115677 2.599993 2.078332 1.087044 2.209439 5.373072 7.218224 7.811538 7.113757 6.085514 4.252024 5.644824 4.709682 6.088836 7.242889 7.739956 8.258934 5.011300 5.246446 8.038614 7.128576 3.301922 2.977578 2.498816 3.065233 0.000000 5.506983 6.384178 7.732829 11.441359 11.548341 4.867772 7.062766 10.887852 7.398134 8.011643 7.595336 6.266282 7.626070 6.326111 8.303606 5.436971 6.770043 8.941497 7.453416 9.438045 8.788533 3.951543 4.453268 3.222485 2.131990 1.095774 6.361761 8.045972 9.077782 8.412976 7.771618 5.432902 6.348090 6.414938 7.345856 8.122747 8.366107 9.331763 5.981431 5.686714 9.704599 9.416559 3.600562 3.510251 4.023014 3.559982 2.557147 0.000000 4.867138 5.643973 7.372909 11.016519 11.119538 4.914629 6.533136 10.450220 6.892080 7.794779 7.698905 6.574414 7.111200 6.996113 7.538519 6.423679 6.218109 8.461051 6.936676 8.972423 8.316719 4.997400 4.135655 2.677377 2.156385 1.091525 5.855218 7.837851 8.820773 8.637935 7.865540 5.589662 6.670893 7.052456 8.060010 7.155152 7.622452 8.585074 7.145389 6.672454 9.243120 8.970776 4.960553 4.276659 4.982298 2.510989 3.110424 1.778335 0.000000 5.504662 5.611804 7.043283 11.212523 11.606696 4.879546 6.455233 10.806796 7.874242 8.723439 8.378941 7.221636 7.820882 7.311131 8.715052 6.630194 6.734070 9.079242 7.156487 9.366989 8.512776 5.102860 4.454594 3.224026 2.133863 1.095502 6.903094 8.918487 9.728078 9.298994 8.366646 6.268111 7.495995 7.168857 8.382726 8.352572 8.943518 9.703158 7.126287 7.072045 9.962559 8.997825 4.906458 4.723921 4.823392 3.554574 2.560311 1.754892 1.777321 0.000000 C18H24N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6381,.8314,1.1502;-.0478,3.4154,.4121;1.0152,3.4369,-1.4798;5.1225,.83,-1.3681;5.1036,-1.1162,-.4067;-1.549,1.0832,-.9167;.6962,2.918,-.4224;4.585,-.0488,-.7087;.5514,-1.6637,1.7644;.5622,-3.0224,1.0294;-.038,-3.007,-.383;-1.5396,-2.7031,-.437;1.256,-.5805,.9633;-2.0807,-2.6863,-1.8714;1.1771,-1.7853,3.1659;-3.6064,-2.5513,-1.9769;.6222,.6325,.6527;2.5638,-.7739,.5199;1.2975,1.6018,-.1099;3.2023,.1955,-.2398;2.5827,1.3874,-.5788;-4.1546,-1.2387,-1.4072;-1.6854,1.1258,.2762;-2.8899,1.4402,1.0476;-4.0269,1.7656,.4235;-5.311,2.1057,1.0996;-.486,-1.3553,1.8933;.0123,-3.7387,1.651;1.5913,-3.3972,.9816;.1405,-3.9845,-.8451;.4986,-2.2797,-1.0038;-1.7414,-1.738,.037;-2.0818,-3.4552,.1522;-1.6072,-1.8613,-2.4181;-1.7719,-3.6099,-2.3762;1.1333,-.8344,3.7026;.6428,-2.5355,3.7549;2.2258,-2.0913,3.1049;-3.8911,-2.6305,-3.032;-4.0807,-3.4001,-1.4683;3.0925,-1.6892,.7469;3.0826,2.1317,-1.1809;-5.2274,-1.143,-1.599;-4.0074,-1.1746,-.326;-3.6465,-.3804,-1.8557;-2.8076,1.4091,2.1275;-4.0186,1.7838,-.6634;-6.1009,1.4189,.7755;-5.2315,2.0619,2.1873;-5.6371,3.111,.8112; 0.2524013 0.1463318 0.1157652 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= 732 732 732 732 732 MxSgAt= 50 MxSgA2= 50. 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= 716 RedAO= T EigKep= 1.83D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.94D-07 NBFU= 712 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= 732 732 732 732 732 MxSgAt= 50 MxSgA2= 50. 1 -2.31090298e+00 -1.00863540e+00 1.39705930e+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 50 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001349239 -0.004406523 0.013227757 -0.016938273 0.010584603 0.020512000 0.009061191 0.016850306 -0.021333600 0.016199483 0.021710049 -0.011987617 0.010585147 -0.027984301 0.001782263 0.001343955 0.001392459 -0.014686967 0.004236905 -0.013753487 -0.000119302 -0.013775372 0.003371952 0.005219849 -0.002806071 0.000686419 0.001453862 0.001110373 -0.004304842 -0.000306535 0.001188316 -0.000541016 -0.002653018 -0.000748149 0.000838209 0.002291586 0.000129242 -0.001566455 0.001629978 0.000821318 0.000193071 -0.002685963 0.001256409 -0.001833786 0.004238361 -0.002079013 -0.001274349 -0.001973433 0.005827909 -0.002480859 -0.002307514 0.000963807 -0.005675610 0.000725590 0.002779275 -0.005051369 0.000090291 -0.006446485 0.001425111 0.002316409 0.003244134 0.003968788 -0.002192801 -0.001705492 0.002596776 0.002133860 -0.011235283 0.003386031 0.004957439 0.000521913 -0.000917575 0.002054392 -0.002399287 0.001157873 -0.001902004 -0.001720562 0.000355613 0.001505222 0.000173422 0.001660302 -0.000582486 -0.000785739 -0.000802270 0.000587030 0.001034927 -0.000030120 -0.000106315 -0.000020749 -0.001162062 -0.001122990 0.000524283 0.001175191 0.000036708 0.000161077 0.000930594 0.000297983 -0.000592566 -0.001404720 0.000370142 0.000519215 0.001616325 -0.000174106 0.000489124 -0.001257359 -0.001036386 0.000272772 0.001821925 0.001188846 -0.001263735 -0.001461346 0.000677507 0.001588153 -0.000493973 -0.000859241 -0.000834487 0.000295425 -0.001758972 -0.000370310 -0.001772943 0.000768875 0.001339464 0.000894569 -0.000701143 -0.000118765 -0.000027547 -0.000003433 -0.002315370 0.000019563 0.000072820 0.000855017 -0.000253320 0.001653569 0.000733907 0.001619735 -0.000551202 0.001480695 -0.000667108 0.000361141 0.001181851 -0.000285245 -0.001420684 -0.002014769 -0.001230142 -0.001343434 0.000434443 -0.000612552 0.002237105 -0.000538011 0.002699992 -0.000581440 0.027984301 0.005675463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.43928288514 -1261.44096543524 -0.001682550102 -1261.44096626841 -0.000000833161 -1261.44097884068 -0.000012572276 -1261.44098429034 -0.000005449658 -1261.44098489920 -0.000000608863 -1261.44098504248 -0.000000143275 -1261.44098504987 -0.000000007390 -1261.44098505093 -0.000000001067 -1261.44098505107 -0.000000000135 -1261.44098505106 0.000000000007 -1261.44098505112 -0.000000000054 -1261.44098505110 0.000000000020 -1261.44098505 13 1.256435822210e+03 -7.925495270149e+03 2.916529772919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 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) PT338745S Tue Oct 8 03:34:18 2024 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 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.161423 0.079362 0.044253 0.011733 -0.016746 -0.063407 -0.252460 -0.167593 0.257934 -0.356847 -0.457119 -0.010517 1.083568 -0.267008 -0.614671 -0.529537 0.263286 -0.428286 0.308243 -0.497311 -0.319038 -0.365860 -1.003464 0.035873 0.223906 -0.685269 0.156042 0.142162 0.141807 0.141914 0.160373 0.106260 0.131191 0.157909 0.133318 0.149245 0.145301 0.155604 0.147556 0.142894 0.171263 0.195834 0.136611 0.135530 0.132110 0.136898 0.169620 0.161732 0.146964 0.167412 -0.00000 -19.20781 -19.17915 -19.17760 -19.17689 -19.17668 -19.14201 -14.57461 -14.57240 -10.33521 -10.29699 -10.27217 -10.26520 -10.23523 -10.23155 -10.22937 -10.22230 -10.20572 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3.71050 3.72221 3.76575 3.76957 3.77781 3.78426 3.78910 3.79628 3.80322 3.81062 3.81400 3.81896 3.82562 3.83635 3.85317 3.86113 3.86872 3.88547 3.91567 3.94084 4.03042 4.06584 4.09417 4.11380 4.13772 4.18003 4.19508 4.21900 4.26213 4.32086 4.35772 4.38737 4.40926 4.51673 4.54830 4.68970 4.73439 4.82930 4.98459 5.00735 5.03550 5.09128 5.09479 5.11166 5.15563 5.16597 5.18207 5.22045 5.29602 5.41712 5.67551 5.73905 5.75878 5.94244 6.24785 6.25486 23.52361 23.73874 23.83027 23.85883 23.87965 23.88917 23.89673 23.92080 23.92255 23.93485 23.94132 23.95718 23.97107 23.98978 24.01263 24.05919 24.13999 24.21409 35.38700 35.41659 49.88035 49.88884 49.95926 49.98453 49.98815 50.02293 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 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.136804 0.081718 0.045376 0.014165 -0.013267 -0.052958 -0.255314 -0.181054 0.189898 -0.386797 -0.383762 -0.053805 1.084859 -0.268177 -0.625833 -0.523659 0.335750 -0.447065 0.250329 -0.454746 -0.284669 -0.393518 -0.909877 -0.118298 0.272071 -0.672575 0.165974 0.147545 0.146075 0.143932 0.153441 0.118878 0.131231 0.155003 0.134033 0.150964 0.144807 0.158108 0.145675 0.143703 0.170212 0.196033 0.134940 0.136889 0.149490 0.141675 0.168598 0.161037 0.147444 0.168714 -0.00000 -2.27021224e+00 -1.12827486e+00 1.55174694e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7703 -2.8678 3.9441 7.5549 -162.8632 -165.0470 -157.6165 -4.7180 3.6385 2.8492 -1.0210 -3.2048 4.2258 -4.7180 3.6385 2.8492 -241.1236 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0.000000709 -0.000000225 -0.000000021 -0.000000101 0.000000615 0.000000538 0.000000343 -0.000000065 -0.000000116 -0.000000202 -0.000000816 -0.000000099 0.000000179 0.000000061 -0.000000255 -0.000000187 0.000000378 -0.000000925 -0.000000131 0.000000109 0.000000543 0.000000082 -0.000000263 0.000000458 0.000000286 0.000000124 0.000000467 0.000000012 -0.000000363 -0.000000674 -0.000000045 0.000000074 -0.000000034 0.000000021 0.000000412 0.000000378 0.000000127 -0.000000537 0.000000104 -0.000001393 -0.000001328 -0.000000671 -0.000000331 0.000000712 -0.000000378 0.000000319 -0.000000248 0.000000093 0.000000214 0.000001138 0.000000530 0.000000001 0.000000166 0.000000465 0.000000864 0.000000660 0.000000239 -0.000000833 0.000000938 0.000000496 0.000000479 0.000000588 -0.000000422 -0.000000443 -0.000000123 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6298,.6262,1.2994;.1885,3.2247,.914;1.1365,3.4385,-1.0264;4.9426,.4629,-1.6072;4.7723,-1.5985,-.9484;-1.6268,1.2839,-.6342;.8259,2.7943,-.0378;4.3537,-.4522,-1.0488;.3209,-2.037,1.4451;.1446,-3.2591,.5167;-.5313,-2.9658,-.8295;-1.9926,-2.514,-.7271;1.0893,-.9151,.7652;-2.6109,-2.2215,-2.0992;1.0102,-2.4355,2.7629;-4.1171,-1.9255,-2.0711;.5713,.3868,.6865;2.3413,-1.162,.203;1.3007,1.3936,.0296;3.0343,-.152,-.4484;2.5264,1.1323,-.5592;-4.4886,-.6712,-1.273;-1.6885,1.1528,.5585;-2.8062,1.4575,1.4546;-3.9362,1.9842,.9712;-5.1355,2.3368,1.783;-.6686,-1.6541,1.6945;-.4416,-4.0072,1.0632;1.1234,-3.7192,.3381;-.4849,-3.8718,-1.4443;.0429,-2.2056,-1.3725;-2.0628,-1.6198,-.1008;-2.5768,-3.2931,-.2185;-2.0848,-1.3709,-2.55;-2.4319,-3.0805,-2.7576;1.099,-1.5802,3.4373;.4341,-3.2134,3.271;2.0151,-2.8278,2.5801;-4.4692,-1.8113,-3.1023;-4.6488,-2.7936,-1.6614;2.7818,-2.1481,.2513;3.0671,1.9098,-1.0785;-5.5544,-.4439,-1.369;-4.2731,-.791,-.2082;-3.9188,.1936,-1.6245;-2.6653,1.2506,2.5087;-3.9889,2.171,-.0983;-6.0114,1.7883,1.4189;-4.9984,2.1164,2.8432;-5.3689,3.4015,1.6727; Gaussian 16 GINC-HAMILTON23 APULGAR Optimization meptyl-dinocap CONF9 gas EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6298,.6262,1.2994;.1885,3.2247,.914;1.1365,3.4386,-1.0264;4.9426,.4629,-1.6072;4.7723,-1.5985,-.9484;-1.6268,1.2839,-.6342;.8259,2.7943,-.0378;4.3537,-.4522,-1.0488;.3209,-2.037,1.4451;.1446,-3.2591,.5167;-.5313,-2.9658,-.8295;-1.9926,-2.514,-.7271;1.0893,-.9151,.7652;-2.6109,-2.2215,-2.0992;1.0102,-2.4355,2.7629;-4.1171,-1.9255,-2.0711;.5713,.3868,.6865;2.3413,-1.162,.203;1.3007,1.3936,.0296;3.0343,-.152,-.4484;2.5264,1.1323,-.5592;-4.4886,-.6712,-1.273;-1.6885,1.1528,.5585;-2.8062,1.4575,1.4546;-3.9362,1.9842,.9712;-5.1355,2.3369,1.783;-.6686,-1.6541,1.6945;-.4416,-4.0072,1.0632;1.1234,-3.7192,.3381;-.4849,-3.8718,-1.4443;.0429,-2.2056,-1.3725;-2.0628,-1.6198,-.1008;-2.5768,-3.2931,-.2185;-2.0848,-1.3709,-2.55;-2.4319,-3.0805,-2.7576;1.099,-1.5802,3.4373;.4341,-3.2134,3.271;2.0151,-2.8278,2.5801;-4.4692,-1.8113,-3.1023;-4.6488,-2.7936,-1.6614;2.7818,-2.1481,.2513;3.0671,1.9098,-1.0785;-5.5544,-.4439,-1.369;-4.2731,-.791,-.2082;-3.9188,.1936,-1.6245;-2.6653,1.2506,2.5087;-3.9889,2.171,-.0983;-6.0114,1.7883,1.4189;-4.9984,2.1164,2.8432;-5.3689,3.4015,1.6727; Optimization meptyl-dinocap CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3695 1.3954 1.2237 1.2202 1.2231 1.2245 1.2015 1.4805 1.4804 1.5448 1.5204 1.5397 1.0899 1.5347 1.0963 1.0962 1.533 1.0959 1.0965 1.5331 1.094 1.0985 1.4034 1.3944 1.5353 1.0971 1.097 1.0928 1.0933 1.0942 1.5323 1.0957 1.0974 1.4061 1.3873 1.0811 1.3847 1.3855 1.0801 1.094 1.093 1.0937 1.4645 1.3372 1.0834 1.4905 1.087 1.0958 1.0915 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.5917 125.246 117.6692 117.0501 124.9745 117.5558 117.4696 111.88 111.1473 108.1678 110.3343 107.5719 107.5509 115.2325 107.5387 109.1508 109.3998 109.297 105.7964 114.6787 108.3894 109.6509 108.7533 109.1408 105.8537 112.3882 109.8931 109.197 109.3019 109.5844 106.2911 121.5384 120.2295 118.2319 114.584 108.7977 108.7774 109.1776 108.7922 106.3985 111.2267 110.2407 111.1563 108.2384 108.0059 107.8499 113.9079 108.5484 109.2468 109.0882 109.6091 106.1459 117.4367 122.6055 119.9326 120.592 120.6166 118.7825 122.1627 116.304 121.5094 119.2126 118.8311 121.9559 117.7392 120.7757 121.4832 111.1367 111.7092 110.7028 107.4784 108.3629 107.2806 121.9525 109.4325 128.6021 120.3796 117.1481 122.4669 125.1921 117.6655 117.1424 110.1086 112.3427 110.2743 108.7855 106.4234 108.7142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 -124.0741 57.7596 7.448 -173.7517 32.9863 -145.2582 -149.0397 32.7157 -179.4821 0.7441 0.5257 -179.2482 -55.9815 -178.2598 67.4115 -179.8201 57.9016 -56.427 62.3253 -59.953 -174.2816 125.8445 -54.3358 -109.8616 69.9581 7.1836 -172.9967 -177.6906 -57.6198 61.9188 57.5954 177.6662 -62.7953 -59.4628 60.6079 -179.8535 -65.3781 172.9126 57.8 55.8967 -65.8126 179.0748 171.3063 49.597 -65.5155 179.3955 57.4416 -58.7819 -59.0939 178.9522 62.7287 55.9441 -66.0098 177.7667 173.1433 -64.3552 51.1577 -64.5675 57.934 173.4468 51.5414 174.0429 -70.4442 2.8703 -178.9121 -176.9529 1.2647 178.3868 -0.5139 -1.7876 179.3117 62.7391 -175.5213 -60.1908 -59.5563 62.1833 177.5138 -175.2833 -53.5436 61.7868 174.0497 -65.9162 53.5734 52.6092 172.6433 -67.8671 -63.2185 56.8156 176.3052 0.5068 178.6609 -177.6153 0.5389 -179.2414 0.5251 -0.3208 179.4457 176.4643 -3.026 -1.7926 178.7171 -178.9598 0.5267 1.2728 -179.2407 179.5136 0.3381 -1.7889 179.0356 -179.912 0.1414 -0.7816 179.2718 -121.4426 -0.0271 121.4142 58.5043 179.9198 -58.6389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00209 0.00212 0.00239 0.00289 0.00301 0.00360 0.00410 0.00496 0.00538 0.00646 0.00900 0.01438 0.01582 0.01662 0.01891 0.01906 0.01937 0.01993 0.02182 0.02271 0.02542 0.02682 0.02882 0.03399 0.03458 0.03701 0.03827 0.03849 0.03889 0.03923 0.03974 0.04039 0.04126 0.04332 0.04543 0.04578 0.04606 0.04718 0.04893 0.04984 0.05211 0.05448 0.05701 0.06515 0.07063 0.07202 0.07344 0.07531 0.07604 0.08767 0.09838 0.10843 0.10913 0.11004 0.11122 0.11625 0.11790 0.11984 0.12030 0.12126 0.12181 0.12467 0.12508 0.13692 0.13883 0.13911 0.14368 0.14536 0.14766 0.15679 0.16113 0.16660 0.16728 0.17423 0.17591 0.18230 0.18655 0.18959 0.19487 0.20786 0.21041 0.21778 0.22102 0.22511 0.22895 0.23224 0.23355 0.23748 0.25040 0.26374 0.26668 0.27191 0.27766 0.28218 0.29098 0.29331 0.30226 0.31162 0.31641 0.31958 0.31986 0.32056 0.32144 0.32212 0.32352 0.32730 0.32826 0.32921 0.33017 0.33055 0.33095 0.33196 0.33316 0.33382 0.33579 0.33704 0.34047 0.34093 0.34134 0.34342 0.34438 0.35099 0.35303 0.35967 0.36572 0.37401 0.37996 0.38332 0.40313 0.41179 0.45385 0.45839 0.47688 0.47892 0.51487 0.57380 0.58090 0.60112 0.60837 0.76839 0.77692 0.86974 1.01014 Angle between quadratic step and forces= 78.74 degrees. 1 2 0.00012509 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.58803 2.63693 2.31240 2.30594 2.31129 2.31398 2.27049 2.79767 2.79746 2.91926 2.87307 2.90953 2.05963 2.90013 2.07177 2.07153 2.89697 2.07095 2.07211 2.89719 2.06737 2.07594 2.65206 2.63499 2.90120 2.07321 2.07295 2.06505 2.06598 2.06767 2.89571 2.07049 2.07374 2.65718 2.62161 2.04303 2.61670 2.61817 2.04106 2.06740 2.06554 2.06673 2.76759 2.52687 2.04736 2.81666 2.05421 2.07071 2.06268 2.07020 2.08727 2.18596 2.05372 2.04291 2.18122 2.05174 2.05023 1.95267 1.93989 1.88788 1.92570 1.87748 1.87712 2.01119 1.87690 1.90504 1.90939 1.90759 1.84650 2.00152 1.89175 1.91377 1.89810 1.90487 1.84749 1.96154 1.91800 1.90585 1.90768 1.91261 1.85513 2.12125 2.09840 2.06354 1.99987 1.89888 1.89852 1.90551 1.89878 1.85700 1.94127 1.92406 1.94004 1.88912 1.88506 1.88234 1.98807 1.89453 1.90672 1.90395 1.91304 1.85260 2.04966 2.13987 2.09322 2.10473 2.10516 2.07315 2.13214 2.02989 2.12074 2.08065 2.07399 2.12853 2.05494 2.10793 2.12028 1.93970 1.94969 1.93213 1.87585 1.89129 1.87240 2.12847 1.90996 2.24453 2.10102 2.04462 2.13745 2.18501 2.05365 2.04452 1.92176 1.96075 1.92465 1.89866 1.85744 1.89742 -2.16550 1.00810 0.12999 -3.03254 0.57572 -2.53523 -2.60123 0.57100 -3.13255 0.01299 0.00917 -3.12847 -0.97706 -3.11122 1.17655 -3.13845 1.01057 -0.98484 1.08778 -1.04638 -3.04179 2.19640 -0.94834 -1.91745 1.22100 0.12538 -3.01936 -3.10129 -1.00566 1.08069 1.00523 3.10086 -1.09598 -1.03782 1.05781 -3.13904 -1.14106 3.01789 1.00880 0.97558 -1.14865 3.12545 2.98986 0.86563 -1.14346 3.13104 1.00255 -1.02594 -1.03138 3.12331 1.09482 0.97641 -1.15209 3.10261 3.02192 -1.12321 0.89287 -1.12692 1.01114 3.02722 0.89957 3.03762 -1.22948 0.05010 -3.12261 -3.08841 0.02207 3.11344 -0.00897 -0.03120 3.12958 1.09500 -3.06342 -1.05053 -1.03945 1.08530 3.09820 -3.05927 -0.93451 1.07838 3.03774 -1.15046 0.93503 0.91820 3.01319 -1.18450 -1.10337 0.99162 3.07711 0.00885 3.11822 -3.09997 0.00940 -3.12835 0.00916 -0.00560 3.13192 3.07988 -0.05281 -0.03129 3.11920 -3.12344 0.00919 0.02221 -3.12834 3.13310 0.00590 -0.03122 3.12476 -3.14006 0.00247 -0.01364 3.12888 -2.11957 -0.00047 2.11908 1.02109 3.14019 -1.02344 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00002 0.00001 0.00002 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00001 0.00002 -0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00038 0.00034 0.00038 0.00034 0.00031 0.00035 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 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0.00001 0.00010 0.00009 0.00010 0.00008 0.00009 0.00008 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00001 0.00002 -0.00005 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00038 0.00034 0.00038 0.00034 0.00031 0.00035 2.58802 2.63692 2.31241 2.30593 2.31129 2.31399 2.27049 2.79768 2.79745 2.91925 2.87308 2.90953 2.05963 2.90014 2.07177 2.07153 2.89697 2.07094 2.07211 2.89719 2.06737 2.07594 2.65206 2.63499 2.90121 2.07321 2.07295 2.06505 2.06598 2.06767 2.89570 2.07049 2.07374 2.65718 2.62160 2.04303 2.61669 2.61818 2.04106 2.06740 2.06554 2.06673 2.76759 2.52687 2.04736 2.81666 2.05421 2.07072 2.06268 2.07019 2.08725 2.18595 2.05372 2.04291 2.18121 2.05174 2.05023 1.95268 1.93989 1.88789 1.92568 1.87749 1.87712 2.01119 1.87691 1.90504 1.90939 1.90759 1.84649 2.00152 1.89174 1.91376 1.89811 1.90487 1.84750 1.96155 1.91799 1.90585 1.90767 1.91261 1.85513 2.12125 2.09840 2.06354 1.99987 1.89887 1.89853 1.90551 1.89878 1.85700 1.94127 1.92407 1.94004 1.88912 1.88506 1.88234 1.98807 1.89452 1.90671 1.90395 1.91304 1.85259 2.04967 2.13986 2.09321 2.10473 2.10516 2.07314 2.13214 2.02988 2.12074 2.08065 2.07399 2.12853 2.05493 2.10795 2.12027 1.93970 1.94969 1.93214 1.87585 1.89129 1.87240 2.12847 1.90996 2.24453 2.10102 2.04462 2.13745 2.18501 2.05365 2.04452 1.92174 1.96075 1.92467 1.89865 1.85744 1.89743 -2.16537 1.00819 0.12989 -3.03263 0.57570 -2.53529 -2.60123 0.57097 -3.13267 0.01288 0.00906 -3.12858 -0.97705 -3.11122 1.17655 -3.13843 1.01059 -0.98482 1.08780 -1.04637 -3.04178 2.19650 -0.94825 -1.91735 1.22108 0.12547 -3.01928 -3.10130 -1.00567 1.08067 1.00521 3.10085 -1.09599 -1.03783 1.05780 -3.13904 -1.14105 3.01790 1.00881 0.97560 -1.14863 3.12547 2.98988 0.86565 -1.14344 3.13107 1.00258 -1.02591 -1.03136 3.12334 1.09485 0.97643 -1.15205 3.10265 3.02195 -1.12319 0.89289 -1.12689 1.01115 3.02723 0.89959 3.03764 -1.22947 0.05007 -3.12260 -3.08842 0.02209 3.11344 -0.00897 -0.03121 3.12956 1.09489 -3.06353 -1.05064 -1.03956 1.08520 3.09810 -3.05937 -0.93461 1.07828 3.03769 -1.15051 0.93498 0.91815 3.01313 -1.18456 -1.10342 0.99156 3.07705 0.00883 3.11824 -3.10002 0.00939 -3.12836 0.00915 -0.00559 3.13192 3.07991 -0.05281 -0.03129 3.11918 -3.12343 0.00922 0.02223 -3.12830 3.13310 0.00590 -0.03121 3.12477 -3.14010 0.00246 -0.01368 3.12888 -2.11920 -0.00013 2.11946 1.02144 3.14050 -1.02310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000829 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.714148e-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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3695 1.3954 1.2237 1.2202 1.2231 1.2245 1.2015 1.4805 1.4804 1.5448 1.5204 1.5397 1.0899 1.5347 1.0963 1.0962 1.533 1.0959 1.0965 1.5331 1.094 1.0985 1.4034 1.3944 1.5353 1.0971 1.097 1.0928 1.0933 1.0942 1.5323 1.0957 1.0974 1.4061 1.3873 1.0811 1.3847 1.3855 1.0801 1.094 1.093 1.0937 1.4645 1.3372 1.0834 1.4905 1.087 1.0958 1.0915 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.5917 125.246 117.6692 117.0501 124.9745 117.5558 117.4696 111.88 111.1473 108.1678 110.3343 107.5719 107.5509 115.2325 107.5387 109.1508 109.3998 109.297 105.7964 114.6787 108.3894 109.6509 108.7533 109.1408 105.8537 112.3882 109.8931 109.197 109.3019 109.5844 106.2911 121.5384 120.2295 118.2319 114.584 108.7977 108.7774 109.1776 108.7922 106.3985 111.2267 110.2407 111.1563 108.2384 108.0059 107.8499 113.9079 108.5484 109.2468 109.0882 109.6091 106.1459 117.4367 122.6055 119.9326 120.592 120.6166 118.7825 122.1627 116.304 121.5094 119.2126 118.8311 121.9559 117.7392 120.7757 121.4832 111.1367 111.7092 110.7028 107.4784 108.3629 107.2806 121.9525 109.4325 128.6021 120.3796 117.1481 122.4669 125.1921 117.6655 117.1424 110.1086 112.3427 110.2743 108.7855 106.4234 108.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 -124.0741 57.7596 7.448 -173.7517 32.9863 -145.2582 -149.0397 32.7157 -179.4821 0.7441 0.5257 -179.2482 -55.9815 -178.2598 67.4115 -179.8201 57.9016 -56.427 62.3253 -59.953 -174.2816 125.8445 -54.3358 -109.8616 69.9581 7.1836 -172.9967 -177.6906 -57.6198 61.9188 57.5954 177.6662 -62.7953 -59.4628 60.6079 -179.8535 -65.3781 172.9126 57.8 55.8967 -65.8126 179.0748 171.3063 49.597 -65.5155 179.3955 57.4416 -58.7819 -59.0939 178.9522 62.7287 55.9441 -66.0098 177.7667 173.1433 -64.3552 51.1577 -64.5675 57.934 173.4468 51.5414 174.0429 -70.4442 2.8703 -178.9121 -176.9529 1.2647 178.3868 -0.5139 -1.7876 179.3117 62.7391 -175.5213 -60.1908 -59.5563 62.1833 177.5138 -175.2833 -53.5436 61.7868 174.0497 -65.9162 53.5734 52.6092 172.6433 -67.8671 -63.2185 56.8156 176.3052 0.5068 178.6609 -177.6153 0.5389 -179.2414 0.5251 -0.3208 179.4457 176.4643 -3.026 -1.7926 178.7171 -178.9598 0.5267 1.2728 -179.2407 179.5136 0.3381 -1.7889 179.0356 -179.912 0.1414 -0.7816 179.2718 -121.4426 -0.0271 121.4142 58.5043 179.9198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 742 A 716 A 716 1128 742 97 97 2491.1488242813 50 50 50 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 -0.0601343126 0.000000 2.751433 0.000000 4.054485 2.170202 0.000000 6.286993 6.048554 4.865999 0.000000 6.259755 6.909606 6.212652 2.170786 0.000000 2.272721 3.075521 3.525928 6.691559 7.025329 0.000000 2.933884 1.223671 1.220249 4.984561 5.974971 2.941471 0.000000 5.613541 5.892386 5.048600 1.223080 1.224508 6.241128 4.899703 0.000000 2.831541 5.290075 6.062652 6.076679 5.073097 4.375566 5.078919 4.999468 0.000000 4.038223 6.496050 6.944328 6.433112 5.130323 5.010088 6.116758 5.295881 1.544808 0.000000 4.176619 6.471477 6.620897 6.505674 5.478317 4.392976 5.970528 5.498143 2.600572 1.534682 0.000000 3.978031 6.354784 6.731594 7.598253 6.830209 3.816631 6.049544 6.680613 3.209168 2.582635 1.533012 0.000000 2.369888 4.239266 4.708128 4.730160 4.119179 3.764455 3.804435 3.763071 1.520365 2.539385 3.061835 3.779155 0.000000 4.856404 6.824778 6.872472 8.031396 7.498327 3.924653 6.420218 7.262234 4.603500 3.938605 2.547740 1.533129 4.858337 0.000000 3.768982 6.010887 6.991390 6.554572 5.350538 5.685766 5.935350 5.444429 1.539655 2.544232 3.945047 4.604768 2.511756 6.066230 0.000000 5.480128 7.346619 7.580527 9.380654 8.965990 4.308860 7.130407 8.658516 5.663219 5.161121 3.934686 2.581843 6.014315 1.535250 7.065201 0.000000 1.369526 2.872562 3.544953 4.937075 4.925725 2.716742 2.526899 4.245163 2.552102 3.674721 3.841137 4.121558 1.403411 4.968973 3.531221 5.910355 0.000000 3.636853 4.937847 4.911999 3.561430 2.725123 4.735876 4.243384 2.473992 2.527932 3.053167 3.545651 4.634221 1.394375 5.563031 3.153869 6.889479 2.401087 0.000000 2.434772 2.317677 2.307355 4.099860 4.686329 3.003807 1.480462 3.727034 3.838372 4.818906 4.806178 5.166116 2.432296 5.736079 4.713545 6.691945 1.406117 2.764782 0.000000 4.133479 4.621281 4.102161 2.315723 2.315854 4.880749 3.704894 1.480352 3.808019 4.351531 4.558086 5.561183 2.416152 6.235120 4.429868 7.544569 2.764852 1.387294 2.371250 0.000000 3.697571 3.466133 2.732966 2.717407 3.557063 4.156630 2.434337 2.467608 4.350383 5.110257 5.120250 5.809087 2.830336 6.325514 5.105303 7.468054 2.435110 2.424602 1.384698 1.385477 0.000000 4.815676 6.468122 6.970888 9.505006 9.312909 3.524308 6.463662 8.847869 5.690806 5.600600 4.595900 3.150213 5.943674 2.571356 7.045461 1.532341 5.528319 7.004780 6.283068 7.585757 7.278251 0.000000 1.395404 2.818235 3.964570 7.009857 7.182147 1.201490 3.061415 6.455073 3.872843 4.777728 4.497640 3.897542 3.469238 4.393223 5.001837 4.721031 2.389595 4.660897 3.045222 5.002142 4.360685 3.810752 0.000000 2.334922 3.518976 5.062088 8.390886 8.517467 2.405030 4.147973 7.821602 4.689420 5.642064 5.473409 4.603796 4.613004 5.118905 5.606423 5.058987 3.625452 5.909689 4.347526 6.350019 5.709422 3.847322 1.464544 0.000000 3.589482 4.307601 5.642561 9.369945 9.610395 2.898541 4.934737 8.873510 5.875218 6.659713 6.272104 5.186167 5.805595 5.373338 6.871021 4.957235 4.790699 7.063686 5.353576 7.427427 6.695795 3.520408 2.431802 1.337164 0.000000 4.843741 5.467067 6.960265 10.796913 11.005131 4.388968 6.250003 10.287994 7.001252 7.797260 7.492832 6.301550 7.096491 6.498022 7.842516 5.835967 6.129688 8.404794 6.737130 8.827180 8.101981 4.336614 3.844868 2.511356 1.490512 0.000000 2.314535 5.014560 6.049511 6.845992 6.049068 3.869437 5.002187 5.847498 1.089911 2.150417 2.847818 2.890813 2.121311 4.299639 2.137875 5.113243 2.592031 3.394972 3.992288 4.534220 4.801101 4.936055 3.195190 3.782721 4.943461 5.990733 0.000000 4.643229 7.260835 7.892834 7.490151 6.085522 5.681706 7.005652 6.331976 2.146885 1.096331 2.162156 2.800096 3.463218 4.230297 2.732676 5.259888 4.525013 4.071849 5.768320 5.406432 6.152703 5.741513 5.332487 5.967250 6.936745 7.924541 2.446924 0.000000 4.783275 7.030124 7.286656 5.988331 4.412160 5.791327 6.531075 4.799147 2.167758 1.096206 2.160745 3.506656 2.836612 4.704093 2.746041 6.040202 4.157581 2.835651 5.125205 4.122488 5.129349 6.586366 5.629534 6.594417 7.650449 8.828201 3.052138 1.748691 0.000000 5.270742 7.508356 7.499691 6.947901 5.749091 5.342450 6.937812 5.938209 3.516347 2.148813 1.095897 2.152057 4.012742 2.769933 4.690359 4.168244 4.877722 4.247845 5.752065 5.216661 5.906983 5.128675 5.541388 6.495703 7.213895 8.401901 3.847615 2.511503 2.405555 0.000000 3.951008 5.893854 5.759580 5.584195 4.787106 3.938214 5.233888 4.665066 2.836348 2.165502 1.096513 2.157501 2.707441 2.751525 4.253317 4.227482 3.352572 2.975617 4.062407 3.744349 4.239253 4.785243 4.243300 5.433982 6.235479 7.576743 3.196364 3.068069 2.526765 1.749250 0.000000 3.009689 5.437545 6.056322 7.462015 6.887495 2.984276 5.275605 6.590388 2.871612 2.818013 2.165251 1.094006 3.344016 2.157811 4.279008 2.862768 3.403671 4.438212 4.517843 5.315574 5.370723 2.856287 2.874351 3.527284 4.200948 5.352141 2.273353 3.111770 3.840814 3.060481 2.528661 0.000000 4.631947 7.170087 7.730191 8.519153 7.577167 4.692949 6.976105 7.536007 3.569594 2.819138 2.159727 1.098540 4.479137 2.164797 4.742480 2.770344 4.926582 5.376475 6.087833 6.434520 6.763293 3.411901 4.599810 5.041822 5.577941 6.499935 3.160230 2.590701 3.765972 2.492707 3.062123 1.754394 0.000000 4.574134 6.187590 5.985710 7.323596 7.045336 3.305732 5.668453 6.674702 4.710849 4.235586 2.813739 2.153618 4.612268 1.097096 6.240164 2.160371 4.540866 5.216576 5.075309 5.666334 5.611805 2.810458 4.023518 4.955493 5.204210 6.467555 4.483447 4.765008 4.914042 3.168125 2.571006 2.461869 3.061454 0.000000 5.783223 7.752574 7.630781 8.262057 7.574310 4.919861 7.247288 7.474786 5.131222 4.170267 2.709751 2.153253 5.431174 1.096956 6.537596 2.155302 5.736161 5.935403 6.459036 6.617231 6.867713 3.498397 5.428610 6.202912 6.466746 7.567983 4.996459 4.406580 4.757189 2.478244 2.967851 3.054211 2.552020 1.756829 0.000000 3.525299 5.502990 6.716747 6.662955 5.720879 5.675420 5.593507 5.656051 2.187013 3.501353 4.773256 5.270017 2.753730 6.695409 1.092776 7.594043 3.422675 3.489859 4.527352 4.569889 5.036580 7.364448 4.850501 5.330063 6.643807 7.546472 2.483422 3.728366 3.765801 5.620568 4.964009 4.745229 5.459909 6.784429 7.286631 0.000000 4.445388 6.860360 7.950475 7.592016 6.263516 6.302652 6.869787 6.453559 2.174965 2.769788 4.219884 4.728951 3.462768 6.252601 1.093270 7.135089 4.433971 4.154321 5.699340 5.474214 6.158977 7.165435 5.561189 5.967941 7.169641 8.002488 2.476445 2.504279 3.054967 4.848911 4.767680 4.488116 4.609581 6.604794 6.676428 1.771218 0.000000 4.534912 6.537897 7.283249 6.077168 4.643659 6.364022 6.314667 4.927596 2.187177 2.818223 4.257790 5.205598 2.794508 6.607864 1.094163 7.749292 4.000465 2.920924 4.983524 4.167734 5.079196 7.861019 5.800753 6.547929 7.820614 8.856640 3.060077 3.118937 2.572245 4.851377 4.460943 5.027520 5.397619 6.726772 6.952002 1.769338 1.767986 0.000000 6.329071 7.948995 7.955799 9.797377 9.491595 4.873544 7.657699 9.160120 6.608737 6.039910 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0.2524013 0.1463318 0.1157652 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= 716 RedAO= T EigKep= 1.83D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.94D-07 NBFU= 712 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= 732 732 732 732 732 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44098505103 -1261.44098505 1 1.256435822264e+03 -7.925495266443e+03 2.916529769160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15489 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 770000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.15% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 3.25D+02 8.57D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 1.32D+02 3.73D+00. 150 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 8.32D-01 8.13D-02. 150 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 5.70D-03 5.13D-03. 150 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.19D-05 2.95D-04. 126 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 3.58D-08 1.17D-05. 43 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 5.28D-11 5.86D-07. 3 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 6.57D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 922 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.09 Bohr**3. 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0.28221 0.28857 0.29130 0.29552 0.30013 0.30147 0.30471 0.30724 0.31101 0.31493 0.31570 0.32346 0.32465 0.32760 0.32835 0.33107 0.33373 0.33692 0.34073 0.34878 0.34904 0.35597 0.35915 0.36598 0.37083 0.37284 0.37513 0.37957 0.38315 0.38473 0.39101 0.39692 0.40096 0.40800 0.41008 0.41412 0.41651 0.42145 0.42500 0.43110 0.43241 0.43665 0.44028 0.44371 0.44933 0.45628 0.46275 0.46395 0.47019 0.47274 0.48288 0.48373 0.49011 0.49331 0.50884 0.51195 0.51839 0.52388 0.52699 0.53367 0.53574 0.54213 0.54585 0.55536 0.55575 0.56041 0.56852 0.57634 0.58235 0.58706 0.59089 0.60039 0.60259 0.61066 0.61425 0.62507 0.62829 0.63173 0.64268 0.64579 0.64926 0.64977 0.65535 0.66039 0.66567 0.66880 0.67020 0.67366 0.68074 0.68544 0.69032 0.69326 0.69529 0.70151 0.70558 0.70946 0.71278 0.71486 0.71573 0.71979 0.72366 0.72485 0.72989 0.73267 0.73879 0.74213 0.75075 0.75466 0.76008 0.76876 0.77130 0.78392 0.78869 0.79573 0.79642 0.79986 0.80777 0.80974 0.81945 0.82787 0.83201 0.84220 0.85121 0.85556 0.86701 0.87456 0.88234 0.89140 0.89527 0.90180 0.90772 0.91687 0.93375 0.94083 0.94516 0.95045 0.95944 0.96126 0.97530 0.97981 0.98546 0.99329 1.00444 1.00711 1.01415 1.02983 1.03982 1.04053 1.05030 1.05557 1.05831 1.06481 1.07305 1.08025 1.08758 1.09883 1.10398 1.10917 1.11652 1.13075 1.13538 1.14383 1.15149 1.16991 1.17375 1.18218 1.18486 1.19261 1.21170 1.21556 1.21774 1.22080 1.22506 1.23381 1.25171 1.25924 1.26085 1.26207 1.27517 1.28278 1.28702 1.28782 1.30281 1.31216 1.31587 1.34040 1.35510 1.36520 1.36598 1.37831 1.38605 1.39797 1.40679 1.42254 1.42979 1.43236 1.43689 1.45190 1.46167 1.47190 1.48060 1.48800 1.49082 1.50511 1.51476 1.51612 1.52327 1.53053 1.53795 1.54674 1.54963 1.55414 1.55691 1.56757 1.57245 1.57880 1.58231 1.58590 1.58653 1.59647 1.59776 1.60704 1.60949 1.61570 1.63112 1.63262 1.63892 1.64153 1.64597 1.65342 1.65890 1.67231 1.67906 1.68620 1.68879 1.69315 1.69798 1.70739 1.71465 1.71658 1.72179 1.72808 1.73613 1.73976 1.74211 1.75173 1.75591 1.76382 1.76515 1.77805 1.78359 1.78781 1.79689 1.80688 1.81154 1.82322 1.82950 1.84105 1.84403 1.85062 1.85564 1.85889 1.86955 1.87527 1.89210 1.89568 1.91390 1.91536 1.93669 1.93977 1.95295 1.95691 1.98137 1.98428 1.99624 1.99795 2.00128 2.01052 2.02160 2.02911 2.03649 2.05063 2.06750 2.07271 2.07544 2.09660 2.11227 2.12456 2.12697 2.13664 2.14643 2.15423 2.17146 2.17899 2.19298 2.20230 2.20922 2.21539 2.23260 2.24447 2.25093 2.26688 2.27187 2.27491 2.28781 2.29355 2.31089 2.31583 2.32618 2.32921 2.34505 2.34943 2.36028 2.37338 2.38765 2.39967 2.41881 2.43013 2.43671 2.44374 2.44838 2.45794 2.46305 2.46933 2.47985 2.49477 2.50757 2.51795 2.52386 2.52960 2.53647 2.54233 2.55047 2.55656 2.55907 2.57110 2.58377 2.59630 2.60591 2.61793 2.62660 2.62839 2.64311 2.64838 2.66024 2.67298 2.68028 2.68333 2.69451 2.70233 2.70752 2.71342 2.71958 2.72848 2.73812 2.73905 2.75405 2.75626 2.76507 2.77101 2.77248 2.77909 2.79302 2.79562 2.80493 2.80728 2.82160 2.82668 2.83382 2.84241 2.84772 2.85550 2.86266 2.86834 2.87282 2.88424 2.89252 2.89628 2.90629 2.91345 2.91890 2.92103 2.92512 2.93970 2.95834 2.96703 2.98055 2.98649 3.00666 3.01898 3.02429 3.03335 3.04505 3.06016 3.07255 3.09368 3.10427 3.12307 3.12379 3.16953 3.17870 3.18145 3.20470 3.20945 3.23299 3.24945 3.26225 3.26811 3.29251 3.30926 3.32689 3.35548 3.36766 3.36958 3.38728 3.39748 3.40483 3.45291 3.46613 3.48579 3.53991 3.54264 3.56259 3.59145 3.63223 3.63672 3.68097 3.71050 3.72221 3.76575 3.76957 3.77781 3.78426 3.78910 3.79628 3.80322 3.81062 3.81400 3.81896 3.82562 3.83635 3.85317 3.86113 3.86872 3.88547 3.91567 3.94084 4.03042 4.06584 4.09417 4.11380 4.13772 4.18003 4.19508 4.21900 4.26213 4.32086 4.35772 4.38737 4.40926 4.51673 4.54830 4.68970 4.73439 4.82930 4.98459 5.00735 5.03550 5.09128 5.09479 5.11166 5.15563 5.16597 5.18207 5.22045 5.29602 5.41712 5.67551 5.73905 5.75878 5.94244 6.24785 6.25486 23.52361 23.73874 23.83027 23.85883 23.87965 23.88917 23.89673 23.92080 23.92255 23.93485 23.94132 23.95718 23.97107 23.98978 24.01263 24.05919 24.13999 24.21409 35.38700 35.41659 49.88035 49.88884 49.95926 49.98453 49.98815 50.02293 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 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.136804 0.081718 0.045376 0.014165 -0.013267 -0.052958 -0.255314 -0.181054 0.189897 -0.386797 -0.383762 -0.053805 1.084859 -0.268177 -0.625833 -0.523659 0.335750 -0.447065 0.250329 -0.454746 -0.284668 -0.393518 -0.909877 -0.118298 0.272071 -0.672575 0.165974 0.147545 0.146075 0.143932 0.153441 0.118878 0.131231 0.155003 0.134033 0.150964 0.144807 0.158108 0.145675 0.143703 0.170212 0.196033 0.134940 0.136889 0.149490 0.141675 0.168598 0.161037 0.147444 0.168714 -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 O O O O O O N N C C C C C C C C C C C C C C C C C C 0.136804 0.081718 0.045376 0.014165 -0.013267 -0.052958 -0.255314 -0.181054 0.355871 -0.093178 -0.086388 0.196304 1.084859 0.020859 -0.171953 -0.234280 0.335750 -0.276853 0.250329 -0.454746 -0.088635 0.027802 -0.909877 0.023377 0.440670 -0.195379 0.00000 -2.27021087e+00 -1.12827441e+00 1.55174660e+00 3.21527109e+02 -2.58408780e+01 2.47958105e+02 -1.64051806e+01 -1.87362842e+01 2.10776625e+02 -3.1129 -2.3189 -0.0004 -0.0002 0.0008 1.8342 19.8744 30.5400 35.0910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8731 30.5393 35.0906 42.2835 49.4757 55.9925 61.8200 69.1262 89.1664 95.6309 107.6418 120.3022 121.9813 133.0948 144.7067 158.9598 166.8642 188.5376 202.7677 208.9675 213.6138 223.0141 249.5620 261.2230 277.4115 280.4591 305.7868 318.1644 344.4234 350.9057 372.2480 394.8670 403.1967 433.1075 468.3699 473.0159 506.3704 529.8029 532.1907 564.8571 591.8728 657.0175 686.3612 716.8616 728.5100 739.8397 746.0715 765.7515 775.4683 790.1097 812.6162 828.6869 834.8259 852.4727 867.0019 880.2654 897.0233 925.9990 936.3758 939.7285 944.5189 950.5525 970.3777 984.2049 991.6345 998.3869 1006.6007 1050.3824 1066.3457 1077.9068 1078.6199 1094.0045 1109.8997 1115.4511 1120.9074 1144.9662 1153.1163 1159.3522 1202.7619 1216.8918 1240.0396 1252.8939 1269.7934 1287.3022 1315.6557 1324.3866 1330.1143 1334.5095 1339.2801 1345.4548 1355.7901 1365.5200 1378.1980 1381.6539 1389.1818 1390.3860 1400.7036 1409.8819 1411.3349 1418.2785 1423.6014 1451.4886 1474.4897 1481.6401 1485.3153 1485.8123 1492.5090 1493.6159 1495.2574 1503.0388 1503.4407 1504.1458 1507.3598 1514.5956 1582.5850 1597.1289 1635.2393 1649.7325 1702.8419 1802.9816 2993.1915 2999.6531 3002.4816 3008.0513 3013.8007 3015.4887 3021.0082 3022.1692 3032.1579 3036.6842 3039.6607 3045.0151 3061.9419 3067.7037 3079.4979 3082.8701 3092.8490 3095.6524 3101.7936 3105.2429 3156.6184 3187.4366 3217.7674 3237.1849 4.7479 6.1195 4.6907 13.3509 3.2706 4.2035 3.7542 7.6558 3.6487 3.9300 1.8967 4.1526 2.3723 4.5334 2.2623 4.1976 8.3036 4.3435 1.8286 2.1858 2.0957 2.3309 1.2928 2.3482 3.0955 1.7181 5.6479 3.7233 3.6161 9.4941 3.7162 4.2625 4.0916 5.1602 4.4187 2.6226 4.0423 3.7140 5.8437 4.4368 4.2130 4.7449 2.8675 8.7994 5.0153 1.3224 5.3572 9.2233 1.7805 1.9456 3.9771 2.3455 5.3594 2.3851 1.8625 3.0135 1.7285 2.1421 2.2702 2.0345 3.8133 1.4916 4.2261 1.7125 1.9464 1.1453 1.5677 2.0893 2.0062 1.6150 2.1794 1.9272 2.2789 1.8058 2.0827 1.8229 2.9007 2.1475 3.1780 1.5279 2.0336 1.4305 2.1948 1.3173 1.3340 1.6385 1.2704 1.2914 1.4586 1.7499 1.1722 13.3464 1.4387 6.6023 1.4348 1.4455 1.6792 1.2481 1.5099 1.2214 1.2455 3.6113 1.0444 1.5269 1.6115 1.0733 1.0925 1.0648 1.0957 1.0722 1.0776 1.0609 1.0971 1.0525 12.4717 10.3051 7.7074 9.3776 5.5381 11.6274 1.0678 1.0627 1.0651 1.0618 1.0624 1.0371 1.0367 1.0356 1.0921 1.0955 1.0993 1.0998 1.0982 1.0987 1.0954 1.1005 1.1015 1.1022 1.0914 1.1012 1.0905 1.0909 1.0907 1.0922 0.0011 0.0034 0.0034 0.0141 0.0047 0.0078 0.0085 0.0216 0.0171 0.0212 0.0129 0.0354 0.0208 0.0473 0.0279 0.0625 0.1362 0.0910 0.0443 0.0562 0.0563 0.0683 0.0474 0.0944 0.1404 0.0796 0.3112 0.2221 0.2527 0.6888 0.3034 0.3916 0.3919 0.5703 0.5711 0.3457 0.6107 0.6142 0.9751 0.8341 0.8696 1.2068 0.7959 2.6642 1.5682 0.4265 1.7569 3.1865 0.6309 0.7156 1.5473 0.9490 2.2007 1.0212 0.8249 1.3758 0.8195 1.0822 1.1728 1.0586 2.0044 0.7941 2.3446 0.9774 1.1277 0.6726 0.9359 1.3581 1.3440 1.1056 1.4939 1.3590 1.6540 1.3238 1.5418 1.4080 2.2725 1.7006 2.7087 1.3330 1.8424 1.3230 2.0850 1.2861 1.3605 1.6933 1.3243 1.3550 1.5414 1.8664 1.2696 14.6626 1.6100 7.4259 1.6314 1.6464 1.9411 1.4618 1.7719 1.4475 1.4872 4.4827 1.3378 1.9749 2.0946 1.3961 1.4339 1.3995 1.4433 1.4272 1.4350 1.4142 1.4687 1.4225 18.4039 15.4875 12.1429 15.0372 9.4615 22.2698 5.6363 5.6337 5.6574 5.6608 5.6856 5.5563 5.5746 5.5729 5.9157 5.9521 5.9841 6.0080 6.0661 6.0919 6.1206 6.1624 6.2083 6.2233 6.1867 6.2560 6.4020 6.5302 6.6537 6.7434 0.1879 0.5243 1.1188 0.1872 0.0435 1.0745 0.8684 0.2785 0.0936 0.5799 0.3541 1.0846 0.6410 1.1057 1.9239 2.4572 1.8256 1.9719 1.7911 0.3747 0.1615 0.0984 0.0431 0.4282 2.4036 0.0309 2.0519 4.0672 1.5269 0.6465 0.6257 2.1227 1.8573 3.2731 1.1032 0.8609 3.8038 2.0159 3.1014 0.8211 0.8410 0.1684 13.5187 12.4548 8.9947 13.3519 7.6237 1.9153 6.0840 10.1345 27.8236 15.1989 16.0289 22.2805 4.0629 1.5150 2.8046 1.6048 1.6819 12.9596 7.3270 9.6965 339.0021 3.5127 5.3511 31.8270 0.6604 1.5878 2.5477 2.7446 1.9155 0.4698 457.6809 91.4055 10.7654 38.5933 220.6670 7.3199 9.8509 1.7480 74.8519 5.6980 46.2158 13.4764 4.6707 53.2114 20.9385 19.2596 1.4075 25.8305 3.2429 420.4341 9.6193 167.5426 2.6953 1.9593 3.5806 6.8853 1.2896 5.1931 5.4306 6.3500 9.6527 82.8644 0.4574 2.6156 5.4221 1.5846 2.0334 14.5709 6.7896 8.1336 6.9189 7.4341 172.9553 244.6180 85.6469 76.8680 188.3680 165.8529 5.2670 26.7490 24.8876 26.6887 29.5265 9.9891 22.6949 30.4808 22.7608 15.2351 35.7170 24.1334 7.6968 95.2092 6.8171 63.1065 28.1651 30.1645 29.7920 12.8448 2.3768 2.6335 3.7466 23.8833 0.00 -0.06 -0.04 -0.04 -0.04 -0.03 -0.00 -0.02 -0.01 0.07 0.10 0.11 0.09 0.09 0.09 0.01 -0.07 -0.05 -0.01 -0.02 -0.01 0.07 0.08 0.08 0.04 -0.04 -0.05 0.02 -0.01 -0.11 -0.05 0.05 -0.08 -0.07 -0.01 0.01 0.03 -0.02 -0.02 -0.14 0.02 0.04 0.06 -0.11 -0.06 -0.15 -0.03 0.13 0.01 -0.03 -0.02 0.05 0.01 0.01 0.01 -0.01 -0.01 0.05 0.04 0.04 0.03 0.02 0.03 -0.16 -0.05 0.18 0.01 -0.05 -0.05 0.02 -0.01 -0.06 0.04 0.06 -0.07 0.05 0.11 -0.07 0.04 -0.04 -0.01 0.06 -0.05 -0.12 0.02 0.01 -0.18 -0.03 0.08 -0.15 -0.11 0.11 -0.06 -0.08 -0.04 0.07 -0.00 -0.06 0.01 -0.20 0.05 0.05 -0.14 0.05 -0.01 0.09 -0.13 -0.02 0.06 -0.13 -0.09 0.06 -0.13 -0.09 -0.21 -0.02 0.14 -0.10 -0.05 0.15 0.06 0.03 0.02 0.02 0.04 0.05 -0.18 -0.08 0.24 -0.09 -0.05 0.17 -0.21 -0.03 0.15 0.01 -0.02 -0.06 0.05 0.07 -0.07 0.02 0.15 -0.09 0.04 0.09 -0.07 0.10 0.13 -0.06 -0.00 -0.02 0.01 -0.03 -0.04 -0.15 -0.12 -0.17 -0.20 -0.01 -0.03 -0.01 0.08 0.07 0.20 -0.07 -0.05 0.04 -0.06 -0.09 -0.14 0.03 0.01 0.07 0.01 -0.01 0.03 -0.00 0.00 -0.01 0.02 0.06 -0.02 0.03 0.06 -0.05 0.01 -0.01 0.03 0.08 0.19 -0.07 0.02 -0.06 0.02 0.08 0.14 -0.12 -0.01 -0.03 -0.01 0.02 0.01 0.06 -0.03 -0.06 -0.06 0.01 -0.01 0.03 -0.02 -0.05 -0.04 0.01 0.07 -0.02 -0.03 -0.03 0.04 0.00 -0.01 0.08 -0.01 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction meptyl-dinocap CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2491.1488242813 50 50 50 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 -0.0601343126 0.000000 2.751433 0.000000 4.054485 2.170202 0.000000 6.286993 6.048554 4.865999 0.000000 6.259755 6.909606 6.212652 2.170786 0.000000 2.272721 3.075521 3.525928 6.691559 7.025329 0.000000 2.933884 1.223671 1.220249 4.984561 5.974971 2.941471 0.000000 5.613541 5.892386 5.048600 1.223080 1.224508 6.241128 4.899703 0.000000 2.831541 5.290075 6.062652 6.076679 5.073097 4.375566 5.078919 4.999468 0.000000 4.038223 6.496050 6.944328 6.433112 5.130323 5.010088 6.116758 5.295881 1.544808 0.000000 4.176619 6.471477 6.620897 6.505674 5.478317 4.392976 5.970528 5.498143 2.600572 1.534682 0.000000 3.978031 6.354784 6.731594 7.598253 6.830209 3.816631 6.049544 6.680613 3.209168 2.582635 1.533012 0.000000 2.369888 4.239266 4.708128 4.730160 4.119179 3.764455 3.804435 3.763071 1.520365 2.539385 3.061835 3.779155 0.000000 4.856404 6.824778 6.872472 8.031396 7.498327 3.924653 6.420218 7.262234 4.603500 3.938605 2.547740 1.533129 4.858337 0.000000 3.768982 6.010887 6.991390 6.554572 5.350538 5.685766 5.935350 5.444429 1.539655 2.544232 3.945047 4.604768 2.511756 6.066230 0.000000 5.480128 7.346619 7.580527 9.380654 8.965990 4.308860 7.130407 8.658516 5.663219 5.161121 3.934686 2.581843 6.014315 1.535250 7.065201 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4.867772 7.062766 10.887852 7.398134 8.011643 7.595336 6.266282 7.626070 6.326111 8.303606 5.436971 6.770043 8.941497 7.453416 9.438045 8.788533 3.951543 4.453268 3.222485 2.131990 1.095774 6.361761 8.045972 9.077782 8.412976 7.771618 5.432902 6.348090 6.414938 7.345856 8.122747 8.366107 9.331763 5.981431 5.686714 9.704599 9.416559 3.600562 3.510251 4.023014 3.559982 2.557147 0.000000 4.867138 5.643973 7.372909 11.016519 11.119538 4.914629 6.533136 10.450220 6.892080 7.794779 7.698905 6.574414 7.111200 6.996113 7.538519 6.423679 6.218109 8.461051 6.936676 8.972423 8.316719 4.997400 4.135655 2.677377 2.156385 1.091525 5.855218 7.837851 8.820773 8.637935 7.865540 5.589662 6.670893 7.052456 8.060010 7.155152 7.622452 8.585074 7.145389 6.672454 9.243120 8.970776 4.960553 4.276659 4.982298 2.510989 3.110424 1.778335 0.000000 5.504662 5.611804 7.043283 11.212523 11.606696 4.879546 6.455233 10.806796 7.874242 8.723439 8.378941 7.221636 7.820882 7.311131 8.715052 6.630194 6.734070 9.079242 7.156487 9.366989 8.512776 5.102860 4.454594 3.224026 2.133863 1.095502 6.903094 8.918487 9.728078 9.298994 8.366646 6.268111 7.495995 7.168857 8.382726 8.352572 8.943518 9.703158 7.126287 7.072045 9.962559 8.997825 4.906458 4.723921 4.823392 3.554574 2.560311 1.754892 1.777321 0.000000 C18H24N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6381,.8314,1.1502;-.0478,3.4154,.4121;1.0152,3.4369,-1.4798;5.1225,.83,-1.3681;5.1036,-1.1162,-.4067;-1.549,1.0832,-.9167;.6962,2.918,-.4224;4.585,-.0488,-.7087;.5514,-1.6637,1.7644;.5622,-3.0224,1.0294;-.038,-3.007,-.383;-1.5396,-2.7031,-.437;1.256,-.5805,.9633;-2.0807,-2.6863,-1.8714;1.1771,-1.7853,3.1659;-3.6064,-2.5513,-1.9769;.6222,.6325,.6527;2.5638,-.7739,.5199;1.2975,1.6018,-.1099;3.2023,.1955,-.2398;2.5827,1.3874,-.5788;-4.1546,-1.2387,-1.4072;-1.6854,1.1258,.2762;-2.8899,1.4402,1.0476;-4.0269,1.7656,.4235;-5.311,2.1057,1.0996;-.486,-1.3553,1.8933;.0123,-3.7387,1.651;1.5913,-3.3972,.9816;.1405,-3.9845,-.8451;.4986,-2.2797,-1.0038;-1.7414,-1.738,.037;-2.0818,-3.4552,.1522;-1.6072,-1.8613,-2.4181;-1.7719,-3.6099,-2.3762;1.1333,-.8344,3.7026;.6428,-2.5355,3.7549;2.2258,-2.0913,3.1049;-3.8911,-2.6305,-3.032;-4.0807,-3.4001,-1.4683;3.0925,-1.6892,.7469;3.0826,2.1317,-1.1809;-5.2274,-1.143,-1.599;-4.0074,-1.1746,-.326;-3.6465,-.3804,-1.8557;-2.8076,1.4091,2.1275;-4.0186,1.7838,-.6634;-6.1009,1.4189,.7755;-5.2315,2.0619,2.1873;-5.6371,3.111,.8112; 0.2524013 0.1463318 0.1157652 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= 716 RedAO= T EigKep= 1.83D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.94D-07 NBFU= 712 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= 732 732 732 732 732 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44098505096 -1261.44098505 1 1.256435822161e+03 -7.925495267929e+03 2.916529770748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 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. PT658.300S Tue Oct 8 07:54:11 2024 -19.20781 -19.17915 -19.17760 -19.17689 -19.17668 -19.14201 -14.57461 -14.57240 -10.33521 -10.29699 -10.27217 -10.26520 -10.23523 -10.23155 -10.22937 -10.22230 -10.20572 -10.20473 -10.19696 -10.18555 -10.18226 -10.17553 -10.17125 -10.16798 -10.16616 -10.15923 -1.25834 -1.25553 -1.14859 -1.08446 -1.08224 -1.06488 -0.93223 -0.85978 -0.85468 -0.83829 -0.81659 -0.79514 -0.76635 -0.76141 -0.73984 -0.72655 -0.71427 -0.67475 -0.66424 -0.65690 -0.61634 -0.60969 -0.59298 -0.58622 -0.57750 -0.56976 -0.56906 -0.55971 -0.55590 -0.54828 -0.54643 -0.53232 -0.52160 -0.51819 -0.49111 -0.48901 -0.47773 -0.46900 -0.46073 -0.45715 -0.45484 -0.44998 -0.44524 -0.44302 -0.43185 -0.42685 -0.42168 -0.41448 -0.40574 -0.39453 -0.39093 -0.38666 -0.38079 -0.37048 -0.36632 -0.36034 -0.34842 -0.34182 -0.33700 -0.33663 -0.33545 -0.33194 -0.32932 -0.32612 -0.32420 -0.31951 -0.31792 -0.31717 -0.30163 -0.29872 -0.29045 -0.11958 -0.10931 -0.07660 -0.04836 -0.02357 -0.01132 -0.00467 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0.37513 0.37957 0.38315 0.38473 0.39101 0.39692 0.40096 0.40800 0.41008 0.41412 0.41651 0.42145 0.42500 0.43110 0.43241 0.43665 0.44028 0.44371 0.44933 0.45628 0.46275 0.46395 0.47019 0.47274 0.48288 0.48373 0.49011 0.49331 0.50884 0.51195 0.51839 0.52388 0.52699 0.53367 0.53574 0.54213 0.54585 0.55536 0.55575 0.56041 0.56852 0.57634 0.58235 0.58706 0.59089 0.60039 0.60259 0.61066 0.61425 0.62507 0.62829 0.63173 0.64268 0.64579 0.64926 0.64977 0.65535 0.66039 0.66567 0.66880 0.67020 0.67366 0.68074 0.68544 0.69032 0.69326 0.69529 0.70151 0.70558 0.70946 0.71278 0.71486 0.71573 0.71979 0.72366 0.72485 0.72989 0.73267 0.73879 0.74213 0.75075 0.75466 0.76008 0.76876 0.77130 0.78392 0.78869 0.79573 0.79642 0.79986 0.80777 0.80974 0.81945 0.82787 0.83201 0.84220 0.85121 0.85556 0.86701 0.87456 0.88234 0.89140 0.89527 0.90180 0.90772 0.91687 0.93375 0.94083 0.94516 0.95045 0.95944 0.96126 0.97530 0.97981 0.98546 0.99329 1.00444 1.00711 1.01415 1.02983 1.03982 1.04053 1.05030 1.05557 1.05831 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2.00128 2.01052 2.02160 2.02911 2.03649 2.05063 2.06750 2.07271 2.07544 2.09660 2.11227 2.12456 2.12697 2.13664 2.14643 2.15423 2.17146 2.17899 2.19298 2.20230 2.20922 2.21539 2.23260 2.24447 2.25093 2.26688 2.27187 2.27491 2.28781 2.29355 2.31089 2.31583 2.32618 2.32921 2.34505 2.34943 2.36028 2.37338 2.38765 2.39967 2.41881 2.43013 2.43671 2.44374 2.44838 2.45794 2.46305 2.46933 2.47985 2.49477 2.50757 2.51795 2.52386 2.52960 2.53647 2.54233 2.55047 2.55656 2.55907 2.57110 2.58377 2.59630 2.60591 2.61793 2.62660 2.62839 2.64311 2.64838 2.66024 2.67298 2.68028 2.68333 2.69451 2.70233 2.70752 2.71342 2.71958 2.72848 2.73812 2.73905 2.75405 2.75626 2.76507 2.77101 2.77248 2.77909 2.79302 2.79562 2.80493 2.80728 2.82160 2.82668 2.83382 2.84241 2.84772 2.85550 2.86266 2.86834 2.87282 2.88424 2.89252 2.89628 2.90629 2.91345 2.91890 2.92103 2.92512 2.93970 2.95834 2.96703 2.98055 2.98649 3.00666 3.01898 3.02429 3.03335 3.04505 3.06016 3.07255 3.09368 3.10427 3.12307 3.12379 3.16953 3.17870 3.18145 3.20470 3.20945 3.23299 3.24945 3.26225 3.26811 3.29251 3.30926 3.32689 3.35548 3.36766 3.36958 3.38728 3.39748 3.40483 3.45291 3.46613 3.48579 3.53991 3.54264 3.56259 3.59145 3.63223 3.63672 3.68097 3.71050 3.72222 3.76575 3.76957 3.77781 3.78426 3.78910 3.79628 3.80322 3.81062 3.81400 3.81896 3.82562 3.83635 3.85317 3.86113 3.86872 3.88547 3.91567 3.94084 4.03042 4.06584 4.09417 4.11380 4.13772 4.18003 4.19508 4.21900 4.26213 4.32086 4.35772 4.38737 4.40926 4.51673 4.54830 4.68970 4.73439 4.82930 4.98459 5.00735 5.03550 5.09128 5.09479 5.11166 5.15563 5.16597 5.18207 5.22045 5.29602 5.41712 5.67551 5.73905 5.75878 5.94244 6.24785 6.25486 23.52361 23.73874 23.83027 23.85883 23.87965 23.88917 23.89673 23.92080 23.92255 23.93485 23.94132 23.95718 23.97107 23.98978 24.01263 24.05919 24.13999 24.21409 35.38700 35.41659 49.88035 49.88884 49.95926 49.98453 49.98815 50.02293 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 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.136804 0.081718 0.045376 0.014166 -0.013267 -0.052958 -0.255313 -0.181055 0.189898 -0.386797 -0.383762 -0.053805 1.084859 -0.268177 -0.625832 -0.523659 0.335750 -0.447065 0.250329 -0.454747 -0.284669 -0.393518 -0.909877 -0.118298 0.272071 -0.672575 0.165974 0.147545 0.146075 0.143932 0.153441 0.118878 0.131231 0.155003 0.134033 0.150964 0.144807 0.158108 0.145675 0.143703 0.170212 0.196033 0.134940 0.136889 0.149490 0.141675 0.168598 0.161037 0.147444 0.168714 -0.00000 -5.7703 -2.8678 3.9441 7.5549 -162.8633 -165.0470 -157.6165 -4.7180 3.6385 2.8492 -1.0210 -3.2048 4.2258 -4.7180 3.6385 2.8492 -241.1235 -30.1451 3.9413 -7.8104 70.1230 52.0856 -3.6288 -3.3766 14.1091 -3.1111 -8248.6437 -4155.4542 -1680.1409 -158.9633 126.8859 -36.7234 11.2973 -50.5533 -2.8961 -1874.9061 -1575.1980 -965.4688 35.7374 -4.2011 -29.3158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction meptyl-dinocap CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4409851 RMSD=4.809e-09 Dipole=-2.283812,-1.1325947,1.5284715 Quadrupole=-1.1688485,-2.1374012,3.3062497,-3.9407019,2.5812008,1.2435944 PG=C01 [X(C18H24N2O6)] 0 -0.629800083 0.6261526274 1.2993590598 0 0.1885351716 3.22465535 0.9140062673 0 1.136537061 3.4385496635 -1.0264361653 0 4.9425745817 0.4628648272 -1.6072294659 0 4.7723271186 -1.5985120247 -0.9484014759 0 -1.6267565408 1.2838946753 -0.6342167289 0 0.8258600952 2.7942652072 -0.0378088671 0 4.3537016405 -0.4521720484 -1.0487834212 0 0.3209146596 -2.0370256599 1.4451196338 0 0.1445751317 -3.2590863725 0.5167326663 0 -0.5312861576 -2.965814479 -0.8295407476 0 -1.9926294808 -2.5140217635 -0.7271479348 0 1.0893459307 -0.9151218423 0.7651522114 0 -2.6109183185 -2.2215324434 -2.0992458582 0 1.0101947862 -2.4354730565 2.7629470976 0 -4.1170849465 -1.9254541877 -2.0710937271 0 0.5713395709 0.3868183879 0.6865089206 0 2.3412805254 -1.161972 0.2030071577 0 1.3007166974 1.3936481876 0.0296461215 0 3.0342907853 -0.1520064558 -0.4483685996 0 2.5264284658 1.132262774 -0.5591630148 0 -4.4886129601 -0.6712155457 -1.2730194071 0 -1.688543064 1.1527859536 0.5584994057 0 -2.8061693969 1.4575300124 1.4545642837 0 -3.9362082165 1.9842343036 0.9712412564 0 -5.135511073 2.3368499261 1.7830053638 0 -0.6685752001 -1.6540809707 1.6944591147 0 -0.4416181297 -4.0072449665 1.0631554363 0 1.1233761071 -3.7191928883 0.3380774024 0 -0.4848677722 -3.8718388595 -1.4443216283 0 0.0428550093 -2.2056365517 -1.3725252628 0 -2.0627876819 -1.619774956 -0.1008488733 0 -2.5767749924 -3.2930534478 -0.2185487523 0 -2.084772316 -1.370881865 -2.5500055608 0 -2.4318879861 -3.0805239817 -2.7575727937 0 1.0989921106 -1.5802129934 3.4373399252 0 0.4340615116 -3.2134319205 3.2709729835 0 2.0151118255 -2.8277721168 2.5800898862 0 -4.4691902695 -1.8113254016 -3.102336885 0 -4.6488031826 -2.7935869364 -1.6613984558 0 2.7817869992 -2.1481015161 0.2513192917 0 3.0670923814 1.9097863375 -1.078506485 0 -5.5544366922 -0.4438674675 -1.3690316354 0 -4.2731139996 -0.7909993211 -0.2081532731 0 -3.9188192301 0.1935922363 -1.6245206605 0 -2.6652696362 1.2505987407 2.5086590887 0 -3.9889458141 2.1709531186 -0.0983469585 0 -6.0114362192 1.7882891143 1.4189204593 0 -4.9984079088 2.1163968254 2.8432083154 0 -5.3689340819 3.4014955214 1.6726952314 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6298,.6262,1.2994;.1885,3.2247,.914;1.1365,3.4386,-1.0264;4.9426,.4629,-1.6072;4.7723,-1.5985,-.9484;-1.6268,1.2839,-.6342;.8259,2.7943,-.0378;4.3537,-.4522,-1.0488;.3209,-2.037,1.4451;.1446,-3.2591,.5167;-.5313,-2.9658,-.8295;-1.9926,-2.514,-.7271;1.0893,-.9151,.7652;-2.6109,-2.2215,-2.0992;1.0102,-2.4355,2.7629;-4.1171,-1.9255,-2.0711;.5713,.3868,.6865;2.3413,-1.162,.203;1.3007,1.3936,.0296;3.0343,-.152,-.4484;2.5264,1.1323,-.5592;-4.4886,-.6712,-1.273;-1.6885,1.1528,.5585;-2.8062,1.4575,1.4546;-3.9362,1.9842,.9712;-5.1355,2.3369,1.783;-.6686,-1.6541,1.6945;-.4416,-4.0072,1.0632;1.1234,-3.7192,.3381;-.4849,-3.8718,-1.4443;.0429,-2.2056,-1.3725;-2.0628,-1.6198,-.1008;-2.5768,-3.2931,-.2185;-2.0848,-1.3709,-2.55;-2.4319,-3.0805,-2.7576;1.099,-1.5802,3.4373;.4341,-3.2134,3.271;2.0151,-2.8278,2.5801;-4.4692,-1.8113,-3.1023;-4.6488,-2.7936,-1.6614;2.7818,-2.1481,.2513;3.0671,1.9098,-1.0785;-5.5544,-.4439,-1.369;-4.2731,-.791,-.2082;-3.9188,.1936,-1.6245;-2.6653,1.2506,2.5087;-3.9889,2.171,-.0983;-6.0114,1.7883,1.4189;-4.9984,2.1164,2.8432;-5.3689,3.4015,1.6727; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum meptyl-dinocap CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2491.1488242813 50 50 50 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 -0.0601343126 0.000000 2.751433 0.000000 4.054485 2.170202 0.000000 6.286993 6.048554 4.865999 0.000000 6.259755 6.909606 6.212652 2.170786 0.000000 2.272721 3.075521 3.525928 6.691559 7.025329 0.000000 2.933884 1.223671 1.220249 4.984561 5.974971 2.941471 0.000000 5.613541 5.892386 5.048600 1.223080 1.224508 6.241128 4.899703 0.000000 2.831541 5.290075 6.062652 6.076679 5.073097 4.375566 5.078919 4.999468 0.000000 4.038223 6.496050 6.944328 6.433112 5.130323 5.010088 6.116758 5.295881 1.544808 0.000000 4.176619 6.471477 6.620897 6.505674 5.478317 4.392976 5.970528 5.498143 2.600572 1.534682 0.000000 3.978031 6.354784 6.731594 7.598253 6.830209 3.816631 6.049544 6.680613 3.209168 2.582635 1.533012 0.000000 2.369888 4.239266 4.708128 4.730160 4.119179 3.764455 3.804435 3.763071 1.520365 2.539385 3.061835 3.779155 0.000000 4.856404 6.824778 6.872472 8.031396 7.498327 3.924653 6.420218 7.262234 4.603500 3.938605 2.547740 1.533129 4.858337 0.000000 3.768982 6.010887 6.991390 6.554572 5.350538 5.685766 5.935350 5.444429 1.539655 2.544232 3.945047 4.604768 2.511756 6.066230 0.000000 5.480128 7.346619 7.580527 9.380654 8.965990 4.308860 7.130407 8.658516 5.663219 5.161121 3.934686 2.581843 6.014315 1.535250 7.065201 0.000000 1.369526 2.872562 3.544953 4.937075 4.925725 2.716742 2.526899 4.245163 2.552102 3.674721 3.841137 4.121558 1.403411 4.968973 3.531221 5.910355 0.000000 3.636853 4.937847 4.911999 3.561430 2.725123 4.735876 4.243384 2.473992 2.527932 3.053167 3.545651 4.634221 1.394375 5.563031 3.153869 6.889479 2.401087 0.000000 2.434772 2.317677 2.307355 4.099860 4.686329 3.003807 1.480462 3.727034 3.838372 4.818906 4.806178 5.166116 2.432296 5.736079 4.713545 6.691945 1.406117 2.764782 0.000000 4.133479 4.621281 4.102161 2.315723 2.315854 4.880749 3.704894 1.480352 3.808019 4.351531 4.558086 5.561183 2.416152 6.235120 4.429868 7.544569 2.764852 1.387294 2.371250 0.000000 3.697571 3.466133 2.732966 2.717407 3.557063 4.156630 2.434337 2.467608 4.350383 5.110257 5.120250 5.809087 2.830336 6.325514 5.105303 7.468054 2.435110 2.424602 1.384698 1.385477 0.000000 4.815676 6.468122 6.970888 9.505006 9.312909 3.524308 6.463662 8.847869 5.690806 5.600600 4.595900 3.150213 5.943674 2.571356 7.045461 1.532341 5.528319 7.004780 6.283068 7.585757 7.278251 0.000000 1.395404 2.818235 3.964570 7.009857 7.182147 1.201490 3.061415 6.455073 3.872843 4.777728 4.497640 3.897542 3.469238 4.393223 5.001837 4.721031 2.389595 4.660897 3.045222 5.002142 4.360685 3.810752 0.000000 2.334922 3.518976 5.062088 8.390886 8.517467 2.405030 4.147973 7.821602 4.689420 5.642064 5.473409 4.603796 4.613004 5.118905 5.606423 5.058987 3.625452 5.909689 4.347526 6.350019 5.709422 3.847322 1.464544 0.000000 3.589482 4.307601 5.642561 9.369945 9.610395 2.898541 4.934737 8.873510 5.875218 6.659713 6.272104 5.186167 5.805595 5.373338 6.871021 4.957235 4.790699 7.063686 5.353576 7.427427 6.695795 3.520408 2.431802 1.337164 0.000000 4.843741 5.467067 6.960265 10.796913 11.005131 4.388968 6.250003 10.287994 7.001252 7.797260 7.492832 6.301550 7.096491 6.498022 7.842516 5.835967 6.129688 8.404794 6.737130 8.827180 8.101981 4.336614 3.844868 2.511356 1.490512 0.000000 2.314535 5.014560 6.049511 6.845992 6.049068 3.869437 5.002187 5.847498 1.089911 2.150417 2.847818 2.890813 2.121311 4.299639 2.137875 5.113243 2.592031 3.394972 3.992288 4.534220 4.801101 4.936055 3.195190 3.782721 4.943461 5.990733 0.000000 4.643229 7.260835 7.892834 7.490151 6.085522 5.681706 7.005652 6.331976 2.146885 1.096331 2.162156 2.800096 3.463218 4.230297 2.732676 5.259888 4.525013 4.071849 5.768320 5.406432 6.152703 5.741513 5.332487 5.967250 6.936745 7.924541 2.446924 0.000000 4.783275 7.030124 7.286656 5.988331 4.412160 5.791327 6.531075 4.799147 2.167758 1.096206 2.160745 3.506656 2.836612 4.704093 2.746041 6.040202 4.157581 2.835651 5.125205 4.122488 5.129349 6.586366 5.629534 6.594417 7.650449 8.828201 3.052138 1.748691 0.000000 5.270742 7.508356 7.499691 6.947901 5.749091 5.342450 6.937812 5.938209 3.516347 2.148813 1.095897 2.152057 4.012742 2.769933 4.690359 4.168244 4.877722 4.247845 5.752065 5.216661 5.906983 5.128675 5.541388 6.495703 7.213895 8.401901 3.847615 2.511503 2.405555 0.000000 3.951008 5.893854 5.759580 5.584195 4.787106 3.938214 5.233888 4.665066 2.836348 2.165502 1.096513 2.157501 2.707441 2.751525 4.253317 4.227482 3.352572 2.975617 4.062407 3.744349 4.239253 4.785243 4.243300 5.433982 6.235479 7.576743 3.196364 3.068069 2.526765 1.749250 0.000000 3.009689 5.437545 6.056322 7.462015 6.887495 2.984276 5.275605 6.590388 2.871612 2.818013 2.165251 1.094006 3.344016 2.157811 4.279008 2.862768 3.403671 4.438212 4.517843 5.315574 5.370723 2.856287 2.874351 3.527284 4.200948 5.352141 2.273353 3.111770 3.840814 3.060481 2.528661 0.000000 4.631947 7.170087 7.730191 8.519153 7.577167 4.692949 6.976105 7.536007 3.569594 2.819138 2.159727 1.098540 4.479137 2.164797 4.742480 2.770344 4.926582 5.376475 6.087833 6.434520 6.763293 3.411901 4.599810 5.041822 5.577941 6.499935 3.160230 2.590701 3.765972 2.492707 3.062123 1.754394 0.000000 4.574134 6.187590 5.985710 7.323596 7.045336 3.305732 5.668453 6.674702 4.710849 4.235586 2.813739 2.153618 4.612268 1.097096 6.240164 2.160371 4.540866 5.216576 5.075309 5.666334 5.611805 2.810458 4.023518 4.955493 5.204210 6.467555 4.483447 4.765008 4.914042 3.168125 2.571006 2.461869 3.061454 0.000000 5.783223 7.752574 7.630781 8.262057 7.574310 4.919861 7.247288 7.474786 5.131222 4.170267 2.709751 2.153253 5.431174 1.096956 6.537596 2.155302 5.736161 5.935403 6.459036 6.617231 6.867713 3.498397 5.428610 6.202912 6.466746 7.567983 4.996459 4.406580 4.757189 2.478244 2.967851 3.054211 2.552020 1.756829 0.000000 3.525299 5.502990 6.716747 6.662955 5.720879 5.675420 5.593507 5.656051 2.187013 3.501353 4.773256 5.270017 2.753730 6.695409 1.092776 7.594043 3.422675 3.489859 4.527352 4.569889 5.036580 7.364448 4.850501 5.330063 6.643807 7.546472 2.483422 3.728366 3.765801 5.620568 4.964009 4.745229 5.459909 6.784429 7.286631 0.000000 4.445388 6.860360 7.950475 7.592016 6.263516 6.302652 6.869787 6.453559 2.174965 2.769788 4.219884 4.728951 3.462768 6.252601 1.093270 7.135089 4.433971 4.154321 5.699340 5.474214 6.158977 7.165435 5.561189 5.967941 7.169641 8.002488 2.476445 2.504279 3.054967 4.848911 4.767680 4.488116 4.609581 6.604794 6.676428 1.771218 0.000000 4.534912 6.537897 7.283249 6.077168 4.643659 6.364022 6.314667 4.927596 2.187177 2.818223 4.257790 5.205598 2.794508 6.607864 1.094163 7.749292 4.000465 2.920924 4.983524 4.167734 5.079196 7.861019 5.800753 6.547929 7.820614 8.856640 3.060077 3.118937 2.572245 4.851377 4.460943 5.027520 5.397619 6.726772 6.952002 1.769338 1.767986 0.000000 6.329071 7.948995 7.955799 9.797377 9.491595 4.873544 7.657699 9.160120 6.608737 6.039910 4.691006 3.502664 6.830664 2.151194 8.050763 1.095658 6.677884 7.597991 7.305683 8.130136 8.004444 2.155604 5.469888 5.849479 5.593244 6.443439 6.121981 6.196348 6.837632 4.782212 4.848328 3.851804 3.754063 2.486867 2.424939 8.592173 8.162528 8.681550 0.000000 6.050875 8.139520 8.527184 10.129262 9.523354 5.178197 7.989498 9.322157 5.909394 5.285586 4.204235 2.829530 6.507160 2.161465 7.192172 1.097374 6.548094 7.416161 7.469227 8.214580 8.252949 2.163553 5.409708 5.583594 5.501469 6.198563 5.329397 5.157186 6.178406 4.306751 4.737171 3.240467 2.573827 3.063979 2.489708 7.778596 7.095074 7.899314 1.753112 0.000000 4.520376 6.002552 5.962397 3.865275 2.388227 5.656680 5.323179 2.652802 2.737406 2.873955 3.579576 4.887366 2.156066 5.883181 3.086972 7.282692 3.391355 1.081125 3.845348 2.130192 3.388640 7.573871 5.565435 6.758227 7.919971 9.227376 3.772494 3.808652 2.286084 4.064173 3.184640 4.886006 5.499625 5.668764 6.091408 3.647605 3.970523 2.544192 7.996068 7.699923 0.000000 4.579189 3.739663 2.463102 2.427048 3.902936 4.756191 2.624591 2.689813 5.430240 6.148426 6.064800 6.730105 3.910328 7.095739 6.153769 8.204066 3.415186 3.406579 2.148135 2.156186 1.080082 7.986745 5.086148 6.412191 7.297481 8.697893 5.860521 7.204792 6.121287 6.795398 5.115581 6.303117 7.724138 6.282500 7.613228 6.037084 7.217907 6.077537 8.645121 9.055193 4.279753 0.000000 5.702394 7.186936 7.743363 10.538792 10.399624 4.353365 7.277764 9.913316 6.706516 6.630256 5.646531 4.169415 6.994045 3.515339 8.008379 2.180360 6.514631 8.082656 7.233664 8.642861 8.272875 1.094023 4.605411 4.375041 3.740484 4.224124 5.892473 6.689851 7.631197 6.120228 5.868008 3.896493 4.278778 3.780559 4.316285 8.286169 8.066117 8.864346 2.460091 2.535120 8.661557 8.941748 0.000000 4.189827 6.106639 6.915417 9.405238 9.111534 3.389679 6.235597 8.674296 5.038948 5.112034 4.372324 2.904956 5.451487 2.895782 6.280532 2.186751 5.065215 6.637536 5.991396 7.339222 7.075021 1.093036 3.323562 3.157917 3.034205 3.806821 4.166239 5.161475 6.163991 5.036913 4.688768 2.363033 3.022904 3.257204 3.889933 6.540031 6.334824 7.173878 3.075030 2.502683 7.198921 7.869586 1.763498 0.000000 4.421971 5.701037 6.036893 8.865501 8.899708 2.724521 5.638540 8.317637 5.689788 5.746053 4.699917 3.441897 5.658754 2.787256 7.103312 2.174648 5.053684 6.660800 5.605351 7.060348 6.599796 1.093668 3.264929 3.509458 3.153519 4.205369 4.999361 6.079602 6.677231 5.324681 4.638390 3.009108 3.991809 2.582214 3.770227 7.344879 7.383850 7.875210 2.550793 3.075301 7.341691 7.214320 1.773943 1.760978 0.000000 2.448566 3.818903 5.633628 8.685641 8.682543 3.310179 4.588615 8.051136 4.566934 5.674527 5.785811 5.009517 4.671970 5.769873 5.211605 5.759272 3.813396 6.016816 4.679211 6.572389 6.031523 4.617255 2.183274 1.083416 2.125361 2.794389 3.617579 5.888890 6.615443 6.827853 5.860298 3.925756 5.300025 5.727061 6.822484 4.800584 5.487672 6.208396 6.641746 6.138340 6.805672 6.794281 5.123962 3.759569 4.446552 0.000000 3.952702 4.425663 5.360851 9.217719 9.575561 2.579528 4.855362 8.796811 6.218060 6.851981 6.235097 5.131243 6.004876 5.019610 7.375471 4.548484 4.959369 7.160375 5.348001 7.405708 6.613723 3.115677 2.599993 2.078332 1.087044 2.209439 5.373072 7.218224 7.811538 7.113757 6.085514 4.252024 5.644824 4.709682 6.088836 7.242889 7.739956 8.258934 5.011300 5.246446 8.038614 7.128576 3.301922 2.977578 2.498816 3.065233 0.000000 5.506983 6.384178 7.732829 11.441359 11.548341 4.867772 7.062766 10.887852 7.398134 8.011643 7.595336 6.266282 7.626070 6.326111 8.303606 5.436971 6.770043 8.941497 7.453416 9.438045 8.788533 3.951543 4.453268 3.222485 2.131990 1.095774 6.361761 8.045972 9.077782 8.412976 7.771618 5.432902 6.348090 6.414938 7.345856 8.122747 8.366107 9.331763 5.981431 5.686714 9.704599 9.416559 3.600562 3.510251 4.023014 3.559982 2.557147 0.000000 4.867138 5.643973 7.372909 11.016519 11.119538 4.914629 6.533136 10.450220 6.892080 7.794779 7.698905 6.574414 7.111200 6.996113 7.538519 6.423679 6.218109 8.461051 6.936676 8.972423 8.316719 4.997400 4.135655 2.677377 2.156385 1.091525 5.855218 7.837851 8.820773 8.637935 7.865540 5.589662 6.670893 7.052456 8.060010 7.155152 7.622452 8.585074 7.145389 6.672454 9.243120 8.970776 4.960553 4.276659 4.982298 2.510989 3.110424 1.778335 0.000000 5.504662 5.611804 7.043283 11.212523 11.606696 4.879546 6.455233 10.806796 7.874242 8.723439 8.378941 7.221636 7.820882 7.311131 8.715052 6.630194 6.734070 9.079242 7.156487 9.366989 8.512776 5.102860 4.454594 3.224026 2.133863 1.095502 6.903094 8.918487 9.728078 9.298994 8.366646 6.268111 7.495995 7.168857 8.382726 8.352572 8.943518 9.703158 7.126287 7.072045 9.962559 8.997825 4.906458 4.723921 4.823392 3.554574 2.560311 1.754892 1.777321 0.000000 C18H24N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6381,.8314,1.1502;-.0478,3.4154,.4121;1.0152,3.4369,-1.4798;5.1225,.83,-1.3681;5.1036,-1.1162,-.4067;-1.549,1.0832,-.9167;.6962,2.918,-.4224;4.585,-.0488,-.7087;.5514,-1.6637,1.7644;.5622,-3.0224,1.0294;-.038,-3.007,-.383;-1.5396,-2.7031,-.437;1.256,-.5805,.9633;-2.0807,-2.6863,-1.8714;1.1771,-1.7853,3.1659;-3.6064,-2.5513,-1.9769;.6222,.6325,.6527;2.5638,-.7739,.5199;1.2975,1.6018,-.1099;3.2023,.1955,-.2398;2.5827,1.3874,-.5788;-4.1546,-1.2387,-1.4072;-1.6854,1.1258,.2762;-2.8899,1.4402,1.0476;-4.0269,1.7656,.4235;-5.311,2.1057,1.0996;-.486,-1.3553,1.8933;.0123,-3.7387,1.651;1.5913,-3.3972,.9816;.1405,-3.9845,-.8451;.4986,-2.2797,-1.0038;-1.7414,-1.738,.037;-2.0818,-3.4552,.1522;-1.6072,-1.8613,-2.4181;-1.7719,-3.6099,-2.3762;1.1333,-.8344,3.7026;.6428,-2.5355,3.7549;2.2258,-2.0913,3.1049;-3.8911,-2.6305,-3.032;-4.0807,-3.4001,-1.4683;3.0925,-1.6892,.7469;3.0826,2.1317,-1.1809;-5.2274,-1.143,-1.599;-4.0074,-1.1746,-.326;-3.6465,-.3804,-1.8557;-2.8076,1.4091,2.1275;-4.0186,1.7838,-.6634;-6.1009,1.4189,.7755;-5.2315,2.0619,2.1873;-5.6371,3.111,.8112; 0.2524013 0.1463318 0.1157652 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= 716 RedAO= T EigKep= 1.83D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.94D-07 NBFU= 712 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= 732 732 732 732 732 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44098505097 -1261.44098505 1 1.256435822161e+03 -7.925495267929e+03 2.916529770748e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414462250 LenY= 1413910944 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 3.7818 327.85 0.0149 0.000 88 98 -0.11135 88 99 0.14483 90 98 -0.13238 90 99 0.16541 91 98 0.19226 91 99 -0.22786 94 98 -0.10148 94 99 0.12919 95 98 0.30046 95 99 -0.28674 96 98 0.15789 96 99 -0.14948 97 98 0.15182 97 99 -0.15425 -1261.30200721 2 Singlet-A 3.7934 326.84 0.0001 0.000 92 98 0.13760 93 98 0.54534 93 99 0.37346 3 Singlet-A 3.9817 311.38 0.0640 0.000 95 99 0.27852 96 99 0.10426 97 98 0.60878 97 99 -0.15206 4 Singlet-A 4.2313 293.01 0.0080 0.000 87 99 -0.17619 88 98 0.26850 88 99 -0.25018 89 98 -0.11186 89 99 0.11156 91 98 0.21991 91 99 -0.16690 94 98 -0.25694 94 99 0.19460 95 98 -0.14377 96 98 -0.16949 5 Singlet-A 4.3008 288.28 0.0056 0.000 87 98 0.48000 87 99 0.28830 88 98 -0.15756 88 99 -0.14812 91 98 -0.16572 91 99 -0.17259 6 Singlet-A 4.3173 287.18 0.0490 0.000 97 98 0.18984 97 99 0.65045 7 Singlet-A 4.3485 285.12 0.0329 0.000 95 98 -0.16903 95 99 0.17571 96 98 0.60929 96 99 -0.14673 97 99 0.10451 8 Singlet-A 4.4714 277.28 0.1486 0.000 88 99 -0.11739 94 98 -0.10991 95 98 0.52640 95 99 0.24109 96 99 0.24042 97 98 -0.16094 9 Singlet-A 4.5837 270.49 0.0046 0.000 88 98 0.14986 88 99 -0.17620 89 98 -0.14559 89 99 0.10780 91 98 0.11411 92 98 0.12042 94 98 0.50959 94 99 -0.16478 94 100 0.15496 95 98 0.13010 10 Singlet-A 4.6601 266.06 0.0083 0.000 95 98 -0.15770 95 99 -0.27624 96 98 0.19823 96 99 0.58999 PT37359.400S Tue Oct 8 09:12:19 2024 -19.20781 -19.17915 -19.17760 -19.17689 -19.17668 -19.14201 -14.57461 -14.57240 -10.33521 -10.29699 -10.27217 -10.26520 -10.23523 -10.23155 -10.22937 -10.22230 -10.20572 -10.20473 -10.19696 -10.18555 -10.18226 -10.17553 -10.17125 -10.16798 -10.16616 -10.15923 -1.25834 -1.25553 -1.14859 -1.08446 -1.08224 -1.06488 -0.93223 -0.85978 -0.85468 -0.83829 -0.81659 -0.79514 -0.76635 -0.76141 -0.73984 -0.72655 -0.71427 -0.67475 -0.66424 -0.65690 -0.61634 -0.60969 -0.59298 -0.58622 -0.57750 -0.56976 -0.56906 -0.55971 -0.55590 -0.54828 -0.54643 -0.53232 -0.52160 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0.22206 0.22460 0.22516 0.22772 0.22809 0.23212 0.23327 0.23471 0.23922 0.24312 0.24617 0.24884 0.25121 0.25264 0.25549 0.25759 0.26001 0.26195 0.26363 0.26549 0.26935 0.27142 0.27590 0.27838 0.28124 0.28221 0.28857 0.29130 0.29552 0.30013 0.30147 0.30471 0.30724 0.31101 0.31493 0.31570 0.32346 0.32465 0.32760 0.32835 0.33107 0.33373 0.33692 0.34073 0.34878 0.34904 0.35597 0.35915 0.36598 0.37083 0.37284 0.37513 0.37957 0.38315 0.38473 0.39101 0.39692 0.40096 0.40800 0.41008 0.41412 0.41651 0.42145 0.42500 0.43110 0.43241 0.43665 0.44028 0.44371 0.44933 0.45628 0.46275 0.46395 0.47019 0.47274 0.48288 0.48373 0.49011 0.49331 0.50884 0.51195 0.51839 0.52388 0.52699 0.53367 0.53574 0.54213 0.54585 0.55536 0.55575 0.56041 0.56852 0.57634 0.58235 0.58706 0.59089 0.60039 0.60259 0.61066 0.61425 0.62507 0.62829 0.63173 0.64268 0.64579 0.64926 0.64977 0.65535 0.66039 0.66567 0.66880 0.67020 0.67366 0.68074 0.68544 0.69032 0.69326 0.69529 0.70151 0.70558 0.70946 0.71278 0.71486 0.71573 0.71979 0.72366 0.72485 0.72989 0.73267 0.73879 0.74213 0.75075 0.75466 0.76008 0.76876 0.77130 0.78392 0.78869 0.79573 0.79642 0.79986 0.80777 0.80974 0.81945 0.82787 0.83201 0.84220 0.85121 0.85556 0.86701 0.87456 0.88234 0.89140 0.89527 0.90180 0.90772 0.91687 0.93375 0.94083 0.94516 0.95045 0.95944 0.96126 0.97530 0.97981 0.98546 0.99329 1.00444 1.00711 1.01415 1.02983 1.03982 1.04053 1.05030 1.05557 1.05831 1.06481 1.07305 1.08025 1.08758 1.09883 1.10398 1.10917 1.11652 1.13075 1.13538 1.14383 1.15149 1.16991 1.17375 1.18218 1.18486 1.19261 1.21170 1.21556 1.21774 1.22080 1.22506 1.23381 1.25171 1.25924 1.26085 1.26207 1.27517 1.28278 1.28702 1.28782 1.30281 1.31216 1.31587 1.34040 1.35510 1.36520 1.36598 1.37831 1.38605 1.39797 1.40679 1.42254 1.42979 1.43236 1.43689 1.45190 1.46167 1.47190 1.48060 1.48800 1.49082 1.50511 1.51476 1.51612 1.52327 1.53053 1.53795 1.54674 1.54963 1.55414 1.55691 1.56757 1.57245 1.57880 1.58231 1.58590 1.58653 1.59647 1.59776 1.60704 1.60949 1.61570 1.63112 1.63262 1.63892 1.64153 1.64597 1.65342 1.65890 1.67231 1.67906 1.68620 1.68879 1.69315 1.69798 1.70739 1.71465 1.71658 1.72179 1.72808 1.73613 1.73976 1.74211 1.75173 1.75591 1.76382 1.76515 1.77805 1.78359 1.78781 1.79689 1.80688 1.81154 1.82322 1.82950 1.84105 1.84403 1.85062 1.85564 1.85889 1.86955 1.87527 1.89210 1.89568 1.91390 1.91536 1.93669 1.93977 1.95295 1.95691 1.98137 1.98428 1.99624 1.99795 2.00128 2.01052 2.02160 2.02911 2.03649 2.05063 2.06750 2.07271 2.07544 2.09660 2.11227 2.12456 2.12697 2.13664 2.14643 2.15423 2.17146 2.17899 2.19298 2.20230 2.20922 2.21539 2.23260 2.24447 2.25093 2.26688 2.27187 2.27491 2.28781 2.29355 2.31089 2.31583 2.32618 2.32921 2.34505 2.34943 2.36028 2.37338 2.38765 2.39967 2.41881 2.43013 2.43671 2.44374 2.44838 2.45794 2.46305 2.46933 2.47985 2.49477 2.50757 2.51795 2.52386 2.52960 2.53647 2.54233 2.55047 2.55656 2.55907 2.57110 2.58377 2.59630 2.60591 2.61793 2.62660 2.62839 2.64311 2.64838 2.66024 2.67298 2.68028 2.68333 2.69451 2.70233 2.70752 2.71342 2.71958 2.72848 2.73812 2.73905 2.75405 2.75626 2.76507 2.77101 2.77248 2.77909 2.79302 2.79562 2.80493 2.80728 2.82160 2.82668 2.83382 2.84241 2.84772 2.85550 2.86266 2.86834 2.87282 2.88424 2.89252 2.89628 2.90629 2.91345 2.91890 2.92103 2.92512 2.93970 2.95834 2.96703 2.98055 2.98649 3.00666 3.01898 3.02429 3.03335 3.04505 3.06016 3.07255 3.09368 3.10427 3.12307 3.12379 3.16953 3.17870 3.18145 3.20470 3.20945 3.23299 3.24945 3.26225 3.26811 3.29251 3.30926 3.32689 3.35548 3.36766 3.36958 3.38728 3.39748 3.40483 3.45291 3.46613 3.48579 3.53991 3.54264 3.56259 3.59145 3.63223 3.63672 3.68097 3.71050 3.72222 3.76575 3.76957 3.77781 3.78426 3.78910 3.79628 3.80322 3.81062 3.81400 3.81896 3.82562 3.83635 3.85317 3.86113 3.86872 3.88547 3.91567 3.94084 4.03042 4.06584 4.09417 4.11380 4.13772 4.18003 4.19508 4.21900 4.26213 4.32086 4.35772 4.38737 4.40926 4.51673 4.54830 4.68970 4.73439 4.82930 4.98459 5.00735 5.03550 5.09128 5.09479 5.11166 5.15563 5.16597 5.18207 5.22045 5.29602 5.41712 5.67551 5.73905 5.75878 5.94244 6.24785 6.25486 23.52361 23.73874 23.83027 23.85883 23.87965 23.88917 23.89673 23.92080 23.92255 23.93485 23.94132 23.95718 23.97107 23.98978 24.01263 24.05919 24.13999 24.21409 35.38700 35.41659 49.88035 49.88884 49.95926 49.98453 49.98815 50.02293 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 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.136804 0.081718 0.045376 0.014166 -0.013267 -0.052958 -0.255313 -0.181055 0.189898 -0.386797 -0.383762 -0.053805 1.084859 -0.268177 -0.625832 -0.523659 0.335750 -0.447065 0.250329 -0.454747 -0.284669 -0.393518 -0.909877 -0.118298 0.272071 -0.672575 0.165974 0.147545 0.146075 0.143932 0.153441 0.118878 0.131231 0.155003 0.134033 0.150964 0.144807 0.158108 0.145675 0.143703 0.170212 0.196033 0.134940 0.136889 0.149490 0.141675 0.168598 0.161037 0.147444 0.168714 -0.00000 -5.7703 -2.8678 3.9441 7.5549 -162.8633 -165.0470 -157.6165 -4.7180 3.6385 2.8492 -1.0210 -3.2048 4.2258 -4.7180 3.6385 2.8492 -241.1235 -30.1451 3.9413 -7.8104 70.1230 52.0856 -3.6288 -3.3766 14.1091 -3.1111 -8248.6437 -4155.4542 -1680.1409 -158.9633 126.8859 -36.7234 11.2973 -50.5533 -2.8961 -1874.9061 -1575.1980 -965.4688 35.7374 -4.2011 -29.3158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum meptyl-dinocap CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4409851 RMSD=5.714e-09 PG=C01 [X(C18H24N2O6)] 0 -0.629800083 0.6261526274 1.2993590598 0 0.1885351716 3.22465535 0.9140062673 0 1.136537061 3.4385496635 -1.0264361653 0 4.9425745817 0.4628648272 -1.6072294659 0 4.7723271186 -1.5985120247 -0.9484014759 0 -1.6267565408 1.2838946753 -0.6342167289 0 0.8258600952 2.7942652072 -0.0378088671 0 4.3537016405 -0.4521720484 -1.0487834212 0 0.3209146596 -2.0370256599 1.4451196338 0 0.1445751317 -3.2590863725 0.5167326663 0 -0.5312861576 -2.965814479 -0.8295407476 0 -1.9926294808 -2.5140217635 -0.7271479348 0 1.0893459307 -0.9151218423 0.7651522114 0 -2.6109183185 -2.2215324434 -2.0992458582 0 1.0101947862 -2.4354730565 2.7629470976 0 -4.1170849465 -1.9254541877 -2.0710937271 0 0.5713395709 0.3868183879 0.6865089206 0 2.3412805254 -1.161972 0.2030071577 0 1.3007166974 1.3936481876 0.0296461215 0 3.0342907853 -0.1520064558 -0.4483685996 0 2.5264284658 1.132262774 -0.5591630148 0 -4.4886129601 -0.6712155457 -1.2730194071 0 -1.688543064 1.1527859536 0.5584994057 0 -2.8061693969 1.4575300124 1.4545642837 0 -3.9362082165 1.9842343036 0.9712412564 0 -5.135511073 2.3368499261 1.7830053638 0 -0.6685752001 -1.6540809707 1.6944591147 0 -0.4416181297 -4.0072449665 1.0631554363 0 1.1233761071 -3.7191928883 0.3380774024 0 -0.4848677722 -3.8718388595 -1.4443216283 0 0.0428550093 -2.2056365517 -1.3725252628 0 -2.0627876819 -1.619774956 -0.1008488733 0 -2.5767749924 -3.2930534478 -0.2185487523 0 -2.084772316 -1.370881865 -2.5500055608 0 -2.4318879861 -3.0805239817 -2.7575727937 0 1.0989921106 -1.5802129934 3.4373399252 0 0.4340615116 -3.2134319205 3.2709729835 0 2.0151118255 -2.8277721168 2.5800898862 0 -4.4691902695 -1.8113254016 -3.102336885 0 -4.6488031826 -2.7935869364 -1.6613984558 0 2.7817869992 -2.1481015161 0.2513192917 0 3.0670923814 1.9097863375 -1.078506485 0 -5.5544366922 -0.4438674675 -1.3690316354 0 -4.2731139996 -0.7909993211 -0.2081532731 0 -3.9188192301 0.1935922363 -1.6245206605 0 -2.6652696362 1.2505987407 2.5086590887 0 -3.9889458141 2.1709531186 -0.0983469585 0 -6.0114362192 1.7882891143 1.4189204593 0 -4.9984079088 2.1163968254 2.8432083154 0 -5.3689340819 3.4014955214 1.6726952314 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6298,.6262,1.2994;.1885,3.2247,.914;1.1365,3.4386,-1.0264;4.9426,.4629,-1.6072;4.7723,-1.5985,-.9484;-1.6268,1.2839,-.6342;.8259,2.7943,-.0378;4.3537,-.4522,-1.0488;.3209,-2.037,1.4451;.1446,-3.2591,.5167;-.5313,-2.9658,-.8295;-1.9926,-2.514,-.7271;1.0893,-.9151,.7652;-2.6109,-2.2215,-2.0992;1.0102,-2.4355,2.7629;-4.1171,-1.9255,-2.0711;.5713,.3868,.6865;2.3413,-1.162,.203;1.3007,1.3936,.0296;3.0343,-.152,-.4484;2.5264,1.1323,-.5592;-4.4886,-.6712,-1.273;-1.6885,1.1528,.5585;-2.8062,1.4575,1.4546;-3.9362,1.9842,.9712;-5.1355,2.3369,1.783;-.6686,-1.6541,1.6945;-.4416,-4.0072,1.0632;1.1234,-3.7192,.3381;-.4849,-3.8718,-1.4443;.0429,-2.2056,-1.3725;-2.0628,-1.6198,-.1008;-2.5768,-3.2931,-.2185;-2.0848,-1.3709,-2.55;-2.4319,-3.0805,-2.7576;1.099,-1.5802,3.4373;.4341,-3.2134,3.271;2.0151,-2.8278,2.5801;-4.4692,-1.8113,-3.1023;-4.6488,-2.7936,-1.6614;2.7818,-2.1481,.2513;3.0671,1.9098,-1.0785;-5.5544,-.4439,-1.369;-4.2731,-.791,-.2082;-3.9188,.1936,-1.6245;-2.6653,1.2506,2.5087;-3.9889,2.171,-.0983;-6.0114,1.7883,1.4189;-4.9984,2.1164,2.8432;-5.3689,3.4015,1.6727; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point meptyl-dinocap CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1386 A 1230 A 1230 1772 1386 97 97 2491.1488242813 50 50 50 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 -0.0601343126 0.000000 2.751433 0.000000 4.054485 2.170202 0.000000 6.286993 6.048554 4.865999 0.000000 6.259755 6.909606 6.212652 2.170786 0.000000 2.272721 3.075521 3.525928 6.691559 7.025329 0.000000 2.933884 1.223671 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6381,.8314,1.1502;-.0478,3.4154,.4121;1.0152,3.4369,-1.4798;5.1225,.83,-1.3681;5.1036,-1.1162,-.4067;-1.549,1.0832,-.9167;.6962,2.918,-.4224;4.585,-.0488,-.7087;.5514,-1.6637,1.7644;.5622,-3.0224,1.0294;-.038,-3.007,-.383;-1.5396,-2.7031,-.437;1.256,-.5805,.9633;-2.0807,-2.6863,-1.8714;1.1771,-1.7853,3.1659;-3.6064,-2.5513,-1.9769;.6222,.6325,.6527;2.5638,-.7739,.5199;1.2975,1.6018,-.1099;3.2023,.1955,-.2398;2.5827,1.3874,-.5788;-4.1546,-1.2387,-1.4072;-1.6854,1.1258,.2762;-2.8899,1.4402,1.0476;-4.0269,1.7656,.4235;-5.311,2.1057,1.0996;-.486,-1.3553,1.8933;.0123,-3.7387,1.651;1.5913,-3.3972,.9816;.1405,-3.9845,-.8451;.4986,-2.2797,-1.0038;-1.7414,-1.738,.037;-2.0818,-3.4552,.1522;-1.6072,-1.8613,-2.4181;-1.7719,-3.6099,-2.3762;1.1333,-.8344,3.7026;.6428,-2.5355,3.7549;2.2258,-2.0913,3.1049;-3.8911,-2.6305,-3.032;-4.0807,-3.4001,-1.4683;3.0925,-1.6892,.7469;3.0826,2.1317,-1.1809;-5.2274,-1.143,-1.599;-4.0074,-1.1746,-.326;-3.6465,-.3804,-1.8557;-2.8076,1.4091,2.1275;-4.0186,1.7838,-.6634;-6.1009,1.4189,.7755;-5.2315,2.0619,2.1873;-5.6371,3.111,.8112; 0.2524013 0.1463318 0.1157652 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= 1230 RedAO= T EigKep= 1.25D-06 NBF= 1230 NBsUse= 1224 1.00D-06 EigRej= 9.98D-07 NBFU= 1224 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= 1352 1352 1352 1352 1352 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.44686497597 -1261.52650598701 -0.079641011044 -1261.52599676217 0.000509224845 -1261.52708945942 -0.001092697252 -1261.52712539704 -0.000035937622 -1261.52712840197 -0.000003004929 -1261.52713047538 -0.000002073408 -1261.52713073890 -0.000000263519 -1261.52713078188 -0.000000042977 -1261.52713078331 -0.000000001437 -1261.52713078330 0.000000000015 -1261.52713078349 -0.000000000196 -1261.52713078 12 1.256022522658e+03 -7.925702742135e+03 2.917064398725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411711754 LenY= 1409789372 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. PT46526.900S Tue Oct 8 11:39:42 2024 -19.20594 -19.17724 -19.17572 -19.17494 -19.17480 -19.13925 -14.57141 -14.56917 -10.33116 -10.29316 -10.26829 -10.26127 -10.23142 -10.22821 -10.22584 -10.22074 -10.20360 -10.20272 -10.19535 -10.18368 -10.18041 -10.17387 -10.16976 -10.16674 -10.16491 -10.15773 -1.25169 -1.24867 -1.14355 -1.07851 -1.07606 -1.05980 -0.92775 -0.85665 -0.85057 -0.83605 -0.81481 -0.79298 -0.76431 -0.75919 -0.73581 -0.72372 -0.71312 -0.67234 -0.66107 -0.65539 -0.61474 -0.60728 -0.59084 -0.58393 -0.57587 -0.56788 -0.56603 -0.55619 -0.55266 -0.54585 -0.54384 -0.53056 -0.51935 -0.51584 -0.48925 -0.48665 -0.47569 -0.46678 -0.45912 -0.45561 -0.45347 -0.44832 -0.44438 -0.44143 -0.42937 -0.42587 -0.42034 -0.41309 -0.40407 -0.39328 -0.38970 -0.38573 -0.37941 -0.36939 -0.36486 -0.35892 -0.34745 -0.34082 -0.33588 -0.33535 -0.33322 -0.33027 -0.32839 -0.32514 -0.32274 -0.31850 -0.31645 -0.31530 -0.29981 -0.29778 -0.28846 -0.11692 -0.10650 -0.07547 -0.04619 -0.02082 -0.01224 -0.00541 0.00135 0.00423 0.01036 0.01516 0.02191 0.02437 0.02802 0.03008 0.03349 0.04092 0.04342 0.04563 0.04717 0.05285 0.05395 0.05928 0.06349 0.06852 0.06975 0.07245 0.07432 0.07732 0.07923 0.08240 0.08552 0.08973 0.09563 0.09891 0.10025 0.10329 0.10576 0.11081 0.11354 0.11441 0.11723 0.11880 0.12151 0.12478 0.12671 0.12856 0.13613 0.13790 0.14134 0.14314 0.14747 0.15066 0.15158 0.15372 0.15674 0.16099 0.16513 0.16565 0.17024 0.17083 0.17177 0.17730 0.17800 0.17890 0.17939 0.18288 0.18488 0.18611 0.18991 0.19269 0.19407 0.19597 0.19786 0.20026 0.20398 0.20661 0.20942 0.21090 0.21181 0.21293 0.21591 0.21911 0.22081 0.22228 0.22579 0.22638 0.22716 0.23003 0.23480 0.23832 0.24013 0.24169 0.24338 0.24658 0.24910 0.25032 0.25274 0.25538 0.25646 0.25882 0.26139 0.26577 0.26661 0.27125 0.27380 0.27625 0.28112 0.28228 0.28431 0.28660 0.29230 0.29630 0.29833 0.29994 0.30280 0.30404 0.31038 0.31213 0.31583 0.31838 0.31939 0.32066 0.32505 0.33061 0.33225 0.33526 0.33733 0.33845 0.34137 0.34216 0.34570 0.35033 0.35283 0.35588 0.35713 0.35978 0.36209 0.36689 0.37247 0.37446 0.37729 0.38073 0.38260 0.38833 0.38989 0.39360 0.39760 0.39898 0.40446 0.40862 0.41032 0.41124 0.41331 0.41870 0.42254 0.42463 0.42537 0.42921 0.43071 0.43430 0.43753 0.44268 0.44738 0.45134 0.45523 0.45850 0.46236 0.46931 0.47015 0.47355 0.47544 0.47646 0.48111 0.48554 0.49049 0.49180 0.49636 0.50044 0.50221 0.50945 0.51109 0.51725 0.52175 0.52242 0.52447 0.52513 0.53128 0.53618 0.54293 0.54380 0.54888 0.55348 0.55885 0.56148 0.56657 0.56719 0.56948 0.57124 0.57262 0.57756 0.57851 0.58482 0.58714 0.59453 0.59530 0.59942 0.60173 0.60587 0.61057 0.61251 0.61441 0.61688 0.61914 0.62462 0.62671 0.62977 0.63469 0.63634 0.63855 0.63882 0.64690 0.65625 0.65733 0.65927 0.66065 0.66209 0.66689 0.67274 0.67419 0.67711 0.67999 0.68207 0.68391 0.68903 0.69156 0.69577 0.70564 0.70772 0.71088 0.71541 0.71841 0.72056 0.72450 0.72688 0.73028 0.73289 0.73555 0.74156 0.74248 0.74787 0.74927 0.75309 0.75938 0.76470 0.76560 0.77260 0.78471 0.78595 0.78810 0.79201 0.79710 0.80260 0.80805 0.80955 0.81368 0.81994 0.82444 0.83045 0.83345 0.83655 0.83695 0.84971 0.85626 0.85812 0.85886 0.86662 0.87399 0.87744 0.88331 0.88707 0.89072 0.89226 0.90531 0.91099 0.91414 0.91577 0.92488 0.92955 0.93202 0.93860 0.94548 0.95250 0.95740 0.96531 0.97074 0.97183 0.97782 0.98321 0.98585 0.99532 1.00219 1.00476 1.00731 1.01154 1.01648 1.02244 1.02603 1.03094 1.03356 1.03631 1.04096 1.04445 1.05045 1.05574 1.05963 1.06103 1.06342 1.06764 1.07068 1.07667 1.08057 1.08284 1.08723 1.09015 1.09647 1.10137 1.10576 1.10775 1.11102 1.11872 1.11966 1.12404 1.12900 1.13029 1.13287 1.13962 1.14123 1.14427 1.14730 1.14992 1.15294 1.15590 1.16576 1.17055 1.17328 1.17394 1.17572 1.17851 1.18022 1.18444 1.19564 1.19937 1.20666 1.20744 1.21113 1.21429 1.21907 1.22273 1.22910 1.23192 1.23347 1.23811 1.24099 1.24766 1.25240 1.25497 1.25914 1.26103 1.26362 1.26715 1.27201 1.27578 1.27802 1.28221 1.28936 1.29193 1.30091 1.30159 1.30274 1.31088 1.31204 1.31876 1.32041 1.32654 1.33411 1.33688 1.34000 1.34314 1.34482 1.34795 1.35452 1.35494 1.35876 1.36036 1.36609 1.37059 1.37799 1.38411 1.38617 1.39148 1.39877 1.40077 1.40297 1.40920 1.41292 1.41422 1.41940 1.42310 1.42681 1.43289 1.43805 1.44108 1.44437 1.44865 1.45608 1.45987 1.46530 1.46645 1.46783 1.47349 1.48392 1.48663 1.49193 1.49521 1.49959 1.50198 1.50878 1.51195 1.51554 1.52779 1.53549 1.53787 1.54293 1.54534 1.54904 1.55617 1.56417 1.56590 1.57354 1.57553 1.57581 1.58382 1.58899 1.59088 1.60110 1.60930 1.61363 1.61589 1.61942 1.62067 1.63630 1.64084 1.64438 1.64600 1.64799 1.65553 1.66253 1.66983 1.67990 1.68313 1.68602 1.69003 1.69371 1.70389 1.71345 1.71532 1.72038 1.72590 1.72934 1.73389 1.73940 1.74556 1.75999 1.76302 1.76635 1.77163 1.77562 1.78484 1.79629 1.80057 1.80363 1.82280 1.83186 1.83419 1.84419 1.85089 1.85213 1.86780 1.86960 1.87591 1.88210 1.89789 1.90624 1.91438 1.91765 1.92665 1.93773 1.94742 1.94880 1.95849 1.96575 1.96686 1.98132 1.98444 2.00113 2.00441 2.00837 2.01495 2.02454 2.02892 2.03890 2.04614 2.04695 2.05385 2.06278 2.06891 2.07282 2.08870 2.09611 2.10002 2.10429 2.11001 2.12869 2.13346 2.13858 2.15111 2.15258 2.15452 2.16903 2.17075 2.17989 2.19446 2.20857 2.21452 2.22156 2.23055 2.23547 2.23941 2.25637 2.26012 2.26897 2.27679 2.28113 2.29102 2.30830 2.31409 2.31696 2.32670 2.34349 2.35043 2.36191 2.36427 2.36696 2.38939 2.39446 2.40202 2.41426 2.42157 2.42829 2.43696 2.44463 2.44964 2.47955 2.48618 2.49694 2.51228 2.51353 2.52414 2.53268 2.53827 2.54272 2.57629 2.59030 2.60871 2.61557 2.63476 2.65692 2.67877 2.68102 2.69031 2.69447 2.70719 2.71440 2.72584 2.73550 2.75041 2.75443 2.76274 2.77658 2.77949 2.78596 2.79269 2.80509 2.80994 2.81842 2.82782 2.84055 2.84406 2.85715 2.86237 2.86493 2.86837 2.87151 2.88147 2.88879 2.89275 2.89928 2.90462 2.91227 2.91290 2.91861 2.93094 2.93766 2.94036 2.95452 2.97359 2.97575 2.97786 2.98814 3.00010 3.01001 3.01542 3.02083 3.03694 3.03906 3.04292 3.04787 3.05401 3.05988 3.06196 3.06922 3.07813 3.08637 3.09127 3.09670 3.10702 3.11709 3.12253 3.12295 3.13155 3.14419 3.14711 3.15494 3.16099 3.16985 3.17371 3.17633 3.18714 3.18909 3.19415 3.20435 3.20896 3.21957 3.22194 3.22540 3.23196 3.23691 3.23971 3.24404 3.24955 3.25443 3.26253 3.26692 3.27485 3.27905 3.28444 3.29705 3.30157 3.30696 3.30983 3.31515 3.31678 3.32092 3.33132 3.33206 3.33388 3.34571 3.35328 3.35610 3.36322 3.36672 3.36870 3.38040 3.38778 3.39211 3.39399 3.40329 3.41015 3.41318 3.42139 3.42569 3.43467 3.43862 3.44269 3.44496 3.45266 3.45774 3.46166 3.47514 3.47801 3.48544 3.49191 3.50332 3.51708 3.52511 3.54001 3.54492 3.55075 3.55448 3.56516 3.57202 3.57609 3.58353 3.59006 3.60438 3.60665 3.60891 3.62093 3.63116 3.64297 3.64381 3.65182 3.65949 3.66699 3.66948 3.68509 3.69287 3.69438 3.70384 3.71030 3.71873 3.74116 3.74972 3.76143 3.76773 3.77290 3.77872 3.78611 3.78984 3.79658 3.81816 3.82763 3.83513 3.83839 3.84394 3.85692 3.86642 3.88343 3.88685 3.89173 3.90932 3.91803 3.92008 3.93340 3.93738 3.95193 3.95428 3.97041 3.97721 3.98511 3.98829 3.99794 4.00442 4.00858 4.02333 4.03260 4.04924 4.05454 4.05585 4.08183 4.09401 4.09745 4.10764 4.11388 4.12230 4.13332 4.13581 4.14692 4.14978 4.17623 4.18065 4.18957 4.19493 4.20143 4.21861 4.22303 4.22445 4.24249 4.25377 4.25653 4.27700 4.28789 4.29186 4.29808 4.30327 4.30700 4.31270 4.32147 4.32456 4.33243 4.34070 4.34950 4.35204 4.36351 4.36981 4.37170 4.37589 4.38065 4.38789 4.39499 4.40166 4.41120 4.42525 4.42744 4.43290 4.44269 4.45459 4.46429 4.47015 4.47706 4.48607 4.49168 4.50152 4.50440 4.52929 4.53141 4.54000 4.54517 4.54703 4.55682 4.56188 4.56892 4.57332 4.57808 4.58396 4.59736 4.60206 4.61683 4.62424 4.62599 4.63621 4.64024 4.66014 4.66689 4.68025 4.68134 4.68432 4.69091 4.69971 4.70505 4.71013 4.72243 4.73340 4.76153 4.78068 4.78532 4.79246 4.80186 4.81303 4.82351 4.82687 4.85094 4.85582 4.85801 4.87205 4.88556 4.88840 4.89651 4.90699 4.91781 4.94017 4.95326 4.96243 5.01664 5.02521 5.03104 5.04265 5.05142 5.06767 5.07959 5.08120 5.08374 5.08711 5.10219 5.10566 5.12881 5.13542 5.14607 5.16501 5.20280 5.21911 5.24743 5.29634 5.31158 5.33809 5.35394 5.36710 5.39161 5.40074 5.40633 5.42552 5.43714 5.45918 5.46417 5.47927 5.48906 5.50673 5.51713 5.52425 5.52969 5.54852 5.55875 5.56638 5.57117 5.59223 5.59520 5.59972 5.60843 5.61796 5.62115 5.62792 5.63530 5.65451 5.65970 5.69036 5.70653 5.72164 5.73496 5.75034 5.76214 5.77213 5.77627 5.79501 5.80502 5.81761 5.82547 5.83260 5.83912 5.84263 5.87252 5.87886 5.88750 5.89102 5.91345 5.92008 5.93998 5.94790 5.98909 6.02639 6.12991 6.14615 6.25111 6.26284 6.34675 6.36035 6.36814 6.43724 6.45646 6.46486 6.51607 6.60115 6.76168 6.90683 6.94408 7.00970 7.03375 7.10409 7.11934 7.14771 7.15719 7.15789 7.16067 7.16683 7.17558 7.18780 7.19798 7.20344 7.22749 7.24834 7.25464 7.25916 7.26801 7.28416 7.30126 7.30263 7.31707 7.33437 7.33719 7.36210 7.36306 7.38941 7.39234 7.40966 7.42413 7.43979 7.47209 7.48115 7.48717 7.49618 7.50565 7.51556 7.52822 7.54127 7.57317 7.57769 7.59767 7.62661 7.64905 7.66078 7.67314 7.69803 7.72156 7.74547 7.76139 7.77712 7.78614 7.79334 7.82565 7.83734 7.84917 7.86555 7.86674 7.88580 7.89090 7.91494 7.94866 7.97280 7.97891 8.00807 8.02764 8.03576 8.04925 8.05758 8.08446 8.09029 8.09784 8.15756 8.17825 8.19842 8.21894 8.22780 8.25063 8.28056 8.29389 8.33832 8.34867 8.35643 8.39282 8.42833 8.44974 8.48994 8.50466 8.54254 8.54839 8.59463 8.64587 8.72011 8.77512 8.92427 9.36271 10.29775 10.33329 10.38135 10.44867 10.74749 10.76770 11.18031 11.19297 11.22172 11.24722 14.29034 14.29454 14.31558 14.34113 14.34792 14.35169 14.36099 14.39084 14.44219 14.46630 14.47683 14.49091 14.58791 14.58988 14.59411 14.61143 14.62318 14.66575 14.67889 14.71850 14.83860 14.88547 14.88954 14.96328 14.97430 14.99243 15.13530 15.20321 15.42439 15.43525 24.16520 24.24225 24.26223 24.34815 24.36341 24.42978 24.48051 24.51911 24.52298 24.53248 24.53663 24.94309 24.96609 25.16713 25.33988 25.39582 25.73787 25.76987 36.15441 36.16943 50.26023 50.34214 50.34815 50.51675 50.52280 50.52985 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 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.541054 -0.320596 -0.390735 -0.380200 -0.394081 -0.544905 -0.061294 -0.061258 -0.186054 -0.054686 -0.271912 -0.540882 1.014098 -0.211355 -0.499855 -0.261400 0.384238 -0.519789 0.550472 0.436580 -0.148116 -0.580955 0.296750 -0.224805 0.119131 -0.439728 0.160836 0.135568 0.155670 0.129177 0.180798 0.256072 0.133253 0.164963 0.128546 0.152054 0.149877 0.165776 0.128161 0.148851 0.170968 0.203508 0.129902 0.175543 0.181489 0.136681 0.166570 0.167498 0.141160 0.169468 -0.00000 -5.6694 -2.7733 3.8954 7.4167 -161.8113 -164.1202 -156.8860 -4.8193 3.2637 2.8203 -0.8721 -3.1810 4.0531 -4.8193 3.2637 2.8203 -230.8845 -27.0808 2.9274 -6.8525 69.0812 50.2624 -2.5019 -1.8711 13.4515 -3.7430 -8187.2315 -4137.1363 -1677.3296 -159.7875 112.9430 -37.7552 9.7551 -52.1576 -4.5408 -1865.9134 -1569.0473 -960.9856 33.2725 -6.8163 -27.3727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Single Point meptyl-dinocap CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.5271308 RMSD=6.411e-09 Dipole=-2.2415539,-1.0968699,1.5121957 Quadrupole=-1.1081619,-2.1099748,3.2181366,-3.9771619,2.2814952,1.2761445 PG=C01 [X(C18H24N2O6)] 0 -0.629800083 0.6261526274 1.2993590598 0 0.1885351716 3.22465535 0.9140062673 0 1.136537061 3.4385496635 -1.0264361653 0 4.9425745817 0.4628648272 -1.6072294659 0 4.7723271186 -1.5985120247 -0.9484014759 0 -1.6267565408 1.2838946753 -0.6342167289 0 0.8258600952 2.7942652072 -0.0378088671 0 4.3537016405 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0 -2.0627876819 -1.619774956 -0.1008488733 0 -2.5767749924 -3.2930534478 -0.2185487523 0 -2.084772316 -1.370881865 -2.5500055608 0 -2.4318879861 -3.0805239817 -2.7575727937 0 1.0989921106 -1.5802129934 3.4373399252 0 0.4340615116 -3.2134319205 3.2709729835 0 2.0151118255 -2.8277721168 2.5800898862 0 -4.4691902695 -1.8113254016 -3.102336885 0 -4.6488031826 -2.7935869364 -1.6613984558 0 2.7817869992 -2.1481015161 0.2513192917 0 3.0670923814 1.9097863375 -1.078506485 0 -5.5544366922 -0.4438674675 -1.3690316354 0 -4.2731139996 -0.7909993211 -0.2081532731 0 -3.9188192301 0.1935922363 -1.6245206605 0 -2.6652696362 1.2505987407 2.5086590887 0 -3.9889458141 2.1709531186 -0.0983469585 0 -6.0114362192 1.7882891143 1.4189204593 0 -4.9984079088 2.1163968254 2.8432083154 0 -5.3689340819 3.4014955214 1.6726952314