Gaussian 16 GINC-DEPAZ14 APULGAR Optimization isofetamid CONF5 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 96 96 708 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C20H25NO3S)] C1[X(C20H25NO3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 334.28389999999973 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.332,-3.5098,1.2307;-3.3808,1.9819,-.6592;2.9565,2.2404,-.2875;-1.5704,-1.0431,-1.4967;-2.0925,-1.0426,.6963;-3.1192,-.0196,.5875;-2.5828,1.2444,-.124;-4.344,-.5588,-.1559;-3.5494,.3748,2.0049;-1.1284,1.5498,-.1312;-.5155,2.0719,-1.288;-.3364,1.299,.9854;-1.3574,-1.4427,-.3614;.8545,2.2815,-1.2759;1.6407,2.0067,-.1562;1.0279,1.5284,.9973;-1.2597,2.3529,-2.5607;-.2508,-2.3708,-.0648;3.8856,1.7015,.6614;.9539,-2.4303,-.7202;5.2024,2.4024,.4031;4.0009,.195,.5063;1.8083,-3.4097,-.1404;1.3697,-1.5741,-1.8726;1.2479,-4.0664,.9106;-4.1281,-.793,-1.1965;-5.1662,.154,-.1323;-4.6823,-1.4719,.3349;-2.7306,.7556,2.6161;-4.3158,1.1471,1.9631;-3.9755,-.4887,2.5186;-1.7801,-1.283,1.624;-.7763,.9244,1.8983;1.3441,2.65,-2.1701;1.5823,1.3135,1.8998;-1.8942,1.5167,-2.8538;-1.8984,3.2313,-2.4752;-.5589,2.5347,-3.3749;3.5574,1.9474,1.6769;5.9513,2.0574,1.1159;5.5747,2.1939,-.6015;5.1086,3.4827,.5196;4.3778,-.0665,-.4842;3.0496,-.3184,.6539;4.6986,-.2003,1.2456;2.807,-3.6138,-.5014;1.1094,-.5276,-1.7189;2.4471,-1.6345,-2.0211;.8923,-1.8926,-2.7999;1.6784,-4.8599,1.5029; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3046880/Gau-2890.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3046880/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isofetamid CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7269 1.7054 1.2113 1.3428 1.4333 1.2223 1.4535 1.3487 1.008 1.5465 1.5309 1.5328 1.4861 1.0882 1.0884 1.0905 1.0904 1.0888 1.0914 1.4094 1.3918 1.386 1.5009 1.3835 1.0804 1.4744 1.3955 1.084 1.391 1.0808 1.0898 1.0895 1.0895 1.3727 1.5139 1.5189 1.0951 1.4232 1.4947 1.09 1.0914 1.0907 1.0916 1.0909 1.0906 1.3602 1.0813 1.0893 1.0892 1.0905 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.7734 120.3317 122.3553 117.1064 118.8191 111.3846 110.704 108.0684 109.9954 108.2146 108.3711 118.1912 121.1622 120.6413 112.4272 111.2925 108.9385 108.1509 108.1631 107.7143 113.4135 110.1517 109.9562 107.5995 107.7984 107.7258 120.3777 121.0649 118.5394 118.602 123.3488 117.9819 122.56 120.5752 116.8583 122.4373 121.563 115.9819 122.2863 119.3829 118.3157 116.062 124.9347 119.0022 118.97 118.6855 122.3368 111.9061 112.028 110.2433 107.3604 107.5563 107.5293 122.058 111.7677 126.151 106.0671 110.766 109.5834 112.0697 108.3625 109.8858 111.2372 125.9755 122.77 109.8466 111.4336 111.4411 107.8852 107.6182 108.4728 110.8823 112.7488 109.8014 108.1226 107.9057 107.1956 113.5581 123.2571 123.1847 112.0245 110.3941 111.5089 107.9905 107.2145 107.5111 111.6614 120.4197 127.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 50 -178.0222 0.323 -0.0508 -179.095 -164.9207 15.4743 -167.5161 70.655 -50.7452 -50.2892 72.4339 -169.0302 114.5801 -122.6968 -4.1609 -5.415 173.0748 -170.0364 8.4534 156.878 -23.9544 33.749 -147.0834 -84.4685 94.6991 -65.7643 172.732 54.1132 57.7629 -63.7408 177.6404 175.8838 54.3801 -64.2387 58.9606 179.6166 -61.8101 -61.7783 58.8777 177.4509 178.9734 -60.3707 58.2026 -40.2616 141.3036 140.5959 -37.8389 -176.8651 0.0868 1.6087 178.5606 177.7327 -3.2241 -0.7302 178.313 -0.6779 177.8847 -177.7948 0.7679 -47.6782 72.9606 -167.3359 129.2914 -110.0698 9.6337 -1.1297 179.8585 179.7936 0.7818 -150.1643 31.739 31.3316 -146.7651 179.1889 -1.1813 0.6116 -179.7587 -178.3503 0.6237 2.0555 -178.9705 -0.4984 -179.0101 177.7647 -0.7469 178.3287 -62.1691 59.1549 -60.6799 58.8223 -179.8537 60.7402 -179.7576 -58.4335 61.7633 -59.6342 -179.086 -56.4745 -177.872 62.6761 -177.0148 61.5876 -57.8642 0.4717 -179.6183 179.0393 -1.0507 44.0727 164.4603 -76.0969 -134.2774 -13.8898 105.553 -0.2271 178.7282 179.8629 -1.1818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 733 A 708 A 1114 733 2509.0003056044 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= 708 RedAO= T EigKep= 1.33D-06 NBF= 708 NBsUse= 703 1.00D-06 EigRej= 9.33D-07 NBFU= 703 Berny optimization. local minimum Step number 28 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00251 0.00351 0.00369 0.00479 0.00562 0.00631 0.00632 0.00956 0.01409 0.01556 0.01566 0.01662 0.01726 0.01911 0.02069 0.02154 0.02199 0.02219 0.02243 0.02259 0.02304 0.02338 0.02370 0.02687 0.02937 0.03096 0.03906 0.04131 0.04331 0.04831 0.05152 0.05445 0.05560 0.05580 0.05612 0.05723 0.05774 0.05818 0.05830 0.05839 0.06142 0.07159 0.07202 0.07234 0.07266 0.07344 0.08030 0.09848 0.14641 0.15323 0.15494 0.15856 0.15962 0.15985 0.15990 0.15995 0.16000 0.16000 0.16000 0.16001 0.16003 0.16003 0.16007 0.16013 0.16015 0.16034 0.16042 0.16086 0.16101 0.16159 0.16291 0.16368 0.16904 0.17741 0.19921 0.21171 0.22395 0.22510 0.23195 0.23915 0.24233 0.24373 0.24725 0.25086 0.25170 0.25327 0.25964 0.27148 0.27265 0.28263 0.29008 0.29679 0.30018 0.31069 0.31155 0.31860 0.32398 0.33015 0.33590 0.33756 0.34399 0.34615 0.34647 0.34672 0.34704 0.34726 0.34743 0.34753 0.34782 0.34805 0.34835 0.34858 0.34889 0.34903 0.34965 0.34971 0.35012 0.35144 0.35281 0.35525 0.35681 0.35835 0.36038 0.36086 0.36476 0.37401 0.39270 0.40395 0.42397 0.44610 0.45511 0.46434 0.46913 0.47505 0.47966 0.48870 0.50084 0.52017 0.54481 0.58174 0.60804 0.93718 0.97450 -1.30889596e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 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-0.02241 -3.13711 3.12607 0.01138 -2.61710 0.58063 0.56365 -2.52180 3.12458 -0.02148 0.01546 -3.13060 -3.10788 0.00617 0.03863 -3.13050 -0.00386 -3.12197 3.08699 -0.03111 3.12561 -1.06892 1.03454 -1.05961 1.02905 3.13250 1.09448 -3.10005 -0.99659 1.07137 -1.03582 -3.12968 -0.97780 -3.08499 1.10433 -3.11703 1.05896 -1.03490 0.00554 -3.13378 3.12450 -0.01482 0.62785 2.74227 -1.45711 -2.48784 -0.37342 1.71039 -0.00463 3.11586 3.13468 -0.02801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000499 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.380149e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7551 1.7293 1.2221 1.3599 1.4572 1.2346 1.4705 1.3604 1.0098 1.5628 1.538 1.5405 1.4892 1.0898 1.0899 1.0926 1.0925 1.0909 1.0936 1.4187 1.4003 1.3908 1.5083 1.3888 1.0812 1.4813 1.4005 1.0844 1.3978 1.0805 1.0925 1.0927 1.0918 1.3799 1.5185 1.5239 1.0943 1.43 1.5018 1.0931 1.0939 1.0928 1.0936 1.0915 1.0936 1.3648 1.0829 1.0899 1.0917 1.0946 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.2858 120.6393 123.3414 116.0987 117.5316 112.0199 110.1302 107.8747 109.4933 107.9506 109.3018 117.6377 121.3104 121.0519 111.1478 110.3973 108.7931 108.7747 108.8983 108.7845 112.3588 109.4656 109.5779 108.2524 108.567 108.5361 120.1687 120.99 118.7943 118.4343 122.8412 118.638 122.3501 120.0807 117.568 122.3227 121.2597 116.3778 122.135 119.9519 117.8869 115.5594 124.9991 119.441 118.8001 119.4441 121.7372 111.3578 111.2668 110.3334 107.0145 108.4319 108.3033 122.7581 111.4913 125.6842 105.324 110.1307 108.5687 112.8938 109.0932 110.6237 111.6666 125.7264 122.5929 109.8572 110.5182 110.7275 108.4812 108.4865 108.7097 110.0609 111.918 109.6944 108.4994 108.4915 108.0911 113.8417 122.9526 123.2055 111.7634 110.2413 110.7093 108.81 107.225 107.9622 111.7138 119.8546 128.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 -177.1251 0.0654 0.1146 -178.7925 -168.4027 11.8686 -165.0129 72.9781 -48.2795 -51.9809 70.1338 -170.6492 107.8063 -130.079 -10.862 -7.6275 170.1021 -167.1461 10.5835 159.0997 -20.95 36.622 -143.4277 -82.2769 97.6735 -63.4559 175.7461 56.4428 60.1416 -60.6563 -179.9596 178.2009 57.4029 -61.9003 59.1006 179.4039 -61.6775 -62.1366 58.1667 177.0852 178.8427 -60.854 58.0646 -41.4251 141.0983 138.6264 -38.8502 -175.8625 0.707 1.6691 178.2386 176.8306 -3.5742 -0.68 178.9152 -0.7372 177.3636 -177.4534 0.6475 -45.3908 73.9072 -165.8527 131.172 -109.5299 10.7101 -1.2839 -179.7425 179.1112 0.6526 -149.9508 33.2679 32.2936 -144.4876 179.0226 -1.2325 0.8843 -179.3708 -178.0658 0.3558 2.2152 -179.3632 -0.2207 -178.8764 176.8705 -1.7852 179.0855 -61.2433 59.2757 -60.7106 58.9606 179.4796 62.71 -177.6188 -57.0998 61.386 -59.3471 -179.3169 -56.0226 -176.7557 63.2746 -178.5917 60.6752 -59.2946 0.3165 -179.5525 179.0212 -0.8478 35.9668 157.1143 -83.4926 -142.5503 -21.4028 97.9903 -0.2648 178.5253 179.6039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0646557388 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.332,-3.5098,1.2306;-3.3808,1.9819,-.6591;2.9565,2.2404,-.2875;-1.5704,-1.0431,-1.4967;-2.0925,-1.0426,.6963;-3.1192,-.0196,.5875;-2.5828,1.2444,-.124;-4.344,-.5588,-.1559;-3.5494,.3748,2.0049;-1.1284,1.5498,-.1312;-.5155,2.0719,-1.288;-.3364,1.299,.9854;-1.3573,-1.4427,-.3614;.8545,2.2815,-1.2759;1.6408,2.0067,-.1562;1.0279,1.5284,.9973;-1.2597,2.3529,-2.5607;-.2508,-2.3708,-.0648;3.8856,1.7015,.6614;.9539,-2.4303,-.7202;5.2024,2.4024,.4031;4.0009,.195,.5063;1.8083,-3.4097,-.1404;1.3697,-1.5741,-1.8726;1.2479,-4.0664,.9106;-4.1281,-.793,-1.1965;-5.1662,.154,-.1323;-4.6823,-1.4719,.3349;-2.7306,.7556,2.6161;-4.3157,1.1471,1.9631;-3.9755,-.4887,2.5186;-1.7801,-1.283,1.624;-.7763,.9244,1.8983;1.3441,2.65,-2.1701;1.5823,1.3135,1.8998;-1.8942,1.5167,-2.8538;-1.8984,3.2313,-2.4752;-.5589,2.5347,-3.3749;3.5574,1.9474,1.6769;5.9513,2.0574,1.1159;5.5747,2.1939,-.6015;5.1086,3.4827,.5196;4.3778,-.0665,-.4842;3.0496,-.3183,.6539;4.6986,-.2003,1.2456;2.807,-3.6138,-.5014;1.1094,-.5276,-1.7189;2.4471,-1.6345,-2.0211;.8924,-1.8926,-2.7999;1.6784,-4.8599,1.5029; 0.000000 6.559381 0.000000 6.795855 6.353425 0.000000 3.880293 3.623502 5.721504 0.000000 3.077614 3.555960 6.102287 2.254250 0.000000 4.512640 2.372470 6.541208 2.791160 1.453520 0.000000 5.431660 1.211286 5.630485 2.853323 2.478606 1.546460 0.000000 5.169799 2.763379 7.819812 3.118499 2.455525 1.530859 2.520738 0.000000 5.103028 3.115869 7.145802 4.264750 2.417483 1.532804 2.494575 2.484375 0.000000 5.299803 2.353439 4.145826 2.963538 2.886951 2.634891 1.486103 3.845304 3.435814 0.000000 6.126339 2.934876 3.617177 3.295310 4.015482 3.830286 2.512630 4.781128 4.788322 1.409404 0.000000 4.814982 3.526949 3.653725 3.628837 2.941137 3.104979 2.506007 4.562292 3.495280 1.391773 2.407859 0.000000 2.803312 3.988899 5.672751 1.222333 1.348714 2.455610 2.962832 3.121442 3.702378 3.010038 3.730916 3.220694 0.000000 6.420986 4.290435 2.323122 4.120822 4.860399 4.955560 3.770591 6.028722 5.813227 2.403679 1.385987 2.738066 4.426992 0.000000 6.020507 5.046735 1.342762 4.626997 4.895081 5.226492 4.291910 6.511421 5.854178 2.806733 2.436102 2.390245 4.574838 1.395491 0.000000 5.223680 4.731421 2.424249 4.425298 4.054310 4.445547 3.791475 5.877371 4.826822 2.433889 2.810694 1.383535 4.045103 2.400940 1.390989 0.000000 7.043135 2.872778 4.791245 3.572254 4.778164 4.358667 2.986139 4.875838 5.477313 2.562183 1.500872 3.812901 4.387856 2.474994 3.783385 4.309560 0.000000 1.726867 5.394117 5.621344 2.356792 2.394794 3.765876 4.302441 4.477246 4.764736 4.018139 4.615579 3.818026 1.474361 4.932748 4.769558 4.238713 5.436955 0.000000 6.728258 7.390754 1.433270 6.477478 6.577886 7.213538 6.531926 8.573384 7.671018 5.078566 4.827755 4.253501 6.198452 3.643803 2.408543 2.882540 6.105783 5.849853 0.000000 2.573815 6.185535 5.100273 2.983159 3.634848 4.910391 5.134813 5.646956 5.964391 4.530290 4.769777 4.298934 2.538867 4.745436 4.525081 4.315769 5.582642 1.372699 5.251206 0.000000 8.140474 8.658860 2.355240 7.832610 8.072689 8.668833 7.888442 10.010669 9.125280 6.410254 5.971842 5.677550 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7.633760 9.231755 8.446207 6.318817 6.312778 5.322349 6.441060 5.295678 4.073158 4.107014 7.622638 5.556372 2.154409 4.705462 2.808525 1.093612 4.366002 4.705230 5.044624 9.174220 10.029786 9.615865 7.761866 9.279620 8.924019 6.626664 5.691167 5.629608 3.528636 8.074637 8.398797 7.626646 2.494158 2.618418 3.173109 3.800677 1.774998 1.768853 0.000000 3.614045 8.384823 5.613715 5.186268 5.687242 7.044575 7.276131 7.830386 7.935588 6.461995 6.598389 5.901419 4.714068 6.156120 5.561415 5.445851 7.541728 3.345819 5.291122 2.214136 6.303678 3.855673 1.082939 2.850502 2.157368 7.518890 8.854701 7.931033 7.696155 8.930821 8.096168 5.571606 6.139984 6.542410 5.351049 7.445302 8.557938 7.598625 5.767591 6.459824 6.205174 7.284231 3.648862 3.252341 4.026044 0.000000 4.450247 5.184909 3.638794 2.605193 3.964312 4.743226 4.308917 5.510694 5.975553 3.373677 3.044049 3.513949 2.869417 2.829722 3.006348 3.376202 3.783718 2.792360 4.377568 2.158035 5.567192 3.873216 3.402144 1.089863 4.449323 5.036307 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4.436529 4.265634 5.696988 3.366249 1.758517 1.768305 0.000000 2.453557 8.861273 7.276142 5.881034 5.485821 6.950789 7.674581 7.701526 7.473391 7.192309 7.804380 6.430561 4.974937 7.665911 6.947362 6.303777 8.855099 3.545151 6.800641 3.388008 7.992132 5.479178 2.205598 4.741418 1.080947 7.660077 8.757937 7.469985 7.231173 8.558060 7.298554 5.033308 6.213107 8.324112 5.983596 8.625817 9.761952 9.194589 6.886539 7.991912 8.179812 8.905721 5.711446 4.660526 5.379232 2.630376 5.478492 4.868396 5.253325 0.000000 C20H25NO3S 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 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9464,3.5341,-.5851;-2.926,-2.7994,.0237;3.3572,-1.6313,-.0769;-1.7235,.3887,1.6345;-2.2892,.7001,-.5459;-3.0967,-.5218,-.6772;-2.2908,-1.8019,-.2845;-4.357,-.42,.1984;-3.5126,-.6572,-2.1543;-.8016,-1.8031,-.2877;-.0869,-2.4443,.7566;-.0822,-1.1322,-1.2843;-1.606,1.0269,.5842;1.3006,-2.3491,.7652;2.0059,-1.6573,-.2274;1.3047,-1.0607,-1.2792;-.7695,-3.1591,1.896;-.6654,2.1663,.4782;4.1781,-.7435,-.8902;.5467,2.2727,1.1292;5.6004,-1.2497,-.7263;4.0054,.6989,-.4297;1.2436,3.4643,.7559;1.1158,1.2707,2.0923;.5713,4.237,-.1461;-4.0975,-.3546,1.2548;-4.9959,-1.29,.0473;-4.9116,.4774,-.0859;-2.652,-.7132,-2.8249;-4.1058,-1.5636,-2.2833;-4.1238,.2023,-2.4432;-1.9984,1.1354,-1.4095;-.6051,-.6514,-2.0994;1.8688,-2.7933,1.575;1.812,-.5268,-2.0699;-1.5931,-2.5665,2.3011;-1.1919,-4.1125,1.5695;-.0581,-3.3567,2.7004;3.8777,-.8525,-1.9368;6.2827,-.64,-1.3244;5.9101,-1.1904,.3211;5.6821,-2.2878,-1.0579;4.3315,.8026,.609;2.9671,1.0279,-.5013;4.6148,1.36,-1.0522;2.2168,3.7262,1.1523;.8725,.2485,1.8027;2.2014,1.3725,2.1456;.7122,1.4276,3.0975;.8662,5.1875,-.568; 0.2493006 0.1884095 0.1289744 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= 730 730 730 730 730 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.29D-07 NBFU= 704 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= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 1.78979229e+00 2.35638871e+00 -2.28109206e+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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010072327 -0.005291821 0.011526295 -0.011809898 0.009884524 -0.007763359 0.006666225 0.005636493 -0.007389359 -0.003260656 0.006082639 -0.017814303 -0.001907142 -0.002241635 0.004534431 -0.005419025 0.001867516 0.002637194 0.009418605 -0.003784243 0.004209104 -0.004833157 -0.003054776 -0.002961330 -0.001762892 0.002207396 0.006315567 -0.003349923 0.000681268 0.000721872 0.000292769 0.002429351 -0.003058835 -0.000299783 -0.001437102 0.006349151 0.005998393 -0.009533111 0.008937580 0.001569171 0.001860136 -0.003648121 -0.008391603 -0.001133134 -0.000574277 0.001084772 -0.001460912 0.005932573 -0.000820028 0.000284068 -0.004490792 -0.003841100 0.004927751 -0.004063976 0.007594809 -0.002937295 0.007560329 0.004183401 0.000342683 -0.002858390 0.003615608 0.002321033 0.000287392 -0.000666219 -0.005346310 0.000223422 0.005039020 0.000114135 -0.003411102 0.002160241 0.002801107 -0.002285087 0.007770380 -0.006719517 0.003019403 0.002198855 0.000307707 -0.001172001 0.000213706 0.002267605 0.000093238 0.000221610 -0.001508611 0.001304750 0.001763631 0.000118886 -0.000609948 -0.000889792 0.001226146 -0.001278933 -0.000547128 -0.002083952 -0.000036492 0.000913819 0.000361838 0.001196419 -0.000895431 -0.000481984 -0.000155409 0.001237646 -0.000147368 0.000185921 0.001108662 0.000257335 -0.000744729 -0.001963637 -0.001497468 0.000934447 -0.001800167 0.001161171 0.001462758 0.001573661 0.000204658 -0.001170525 -0.001246668 0.000738936 -0.000414479 0.001232916 -0.001214672 0.001592123 -0.000738856 -0.000721468 -0.002027953 -0.001541568 0.001649873 -0.000175466 0.000217490 0.000873536 -0.001899677 -0.001418553 0.000830159 -0.000183634 0.001645565 -0.000038287 0.001577817 0.001009060 0.000072066 -0.000479388 -0.001427380 0.001212866 0.000426328 0.002041403 -0.000502931 0.000294816 -0.001827414 -0.000754148 -0.001402628 -0.000041070 -0.000832135 0.000747265 0.017814303 0.003901348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1456.21597954683 -1456.21598023798 -0.000000691152 -1456.21598023558 0.000000002402 -1456.21598024695 -0.000000011374 -1456.21598024733 -0.000000000382 -1456.21598024757 -0.000000000240 -1456.21598024750 0.000000000071 -1456.21598024724 0.000000000256 -1456.21598024748 -0.000000000239 -1456.21598025 9 1.451001407371e+03 -8.407416482300e+03 3.002016146115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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) PT417852.600S 2022-01-11T18:37:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.238570 -0.293823 -0.061923 -0.344461 0.026311 0.087312 -0.530314 -0.420510 -0.536262 0.776924 0.085706 -0.333044 0.154037 -0.244033 -0.169586 -0.115027 -0.457832 0.078375 -0.103187 0.416253 -0.617101 -0.355160 0.056544 -0.877901 -0.347156 0.184672 0.176711 0.167158 0.170067 0.183715 0.176321 0.284013 0.150631 0.145716 0.159960 0.170953 0.188976 0.151739 0.173481 0.164674 0.164321 0.158930 0.165276 0.166380 0.157845 0.157513 0.196425 0.153952 0.190027 0.204975 -0.00000 -88.88622 -19.15503 -19.11991 -19.10122 -14.34481 -10.29049 -10.26954 -10.24256 -10.23427 -10.23082 -10.20869 -10.20827 -10.19714 -10.19463 -10.18503 -10.18176 -10.18059 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1.26318 1.26838 1.28514 1.28663 1.30095 1.31434 1.32082 1.32882 1.33231 1.33930 1.35701 1.36679 1.37698 1.38486 1.40641 1.40950 1.41715 1.42859 1.43898 1.44584 1.45242 1.46068 1.46540 1.47046 1.47934 1.49350 1.50109 1.50806 1.51104 1.51398 1.52949 1.53472 1.53775 1.54541 1.54800 1.55829 1.56188 1.56544 1.57046 1.57445 1.57745 1.58092 1.58546 1.59177 1.60300 1.60523 1.61033 1.61868 1.62128 1.62417 1.63303 1.64110 1.64612 1.65810 1.66610 1.66870 1.67091 1.68269 1.68492 1.69061 1.69887 1.70380 1.71074 1.71995 1.72137 1.72947 1.73256 1.74339 1.74527 1.75118 1.75624 1.77042 1.77388 1.78414 1.79019 1.79476 1.79663 1.80473 1.81741 1.82030 1.82288 1.82802 1.83738 1.84607 1.85337 1.86411 1.86806 1.88450 1.89657 1.89804 1.90595 1.91325 1.91789 1.93327 1.94277 1.95157 1.96263 1.97077 1.97434 1.98536 1.98919 1.99971 2.00654 2.01239 2.01273 2.01663 2.03681 2.04178 2.04767 2.05629 2.06423 2.06709 2.07421 2.08128 2.08668 2.09085 2.11043 2.11981 2.12830 2.13705 2.14617 2.15524 2.16724 2.16986 2.18099 2.19310 2.20388 2.20435 2.23015 2.23784 2.24277 2.25293 2.28016 2.29085 2.30368 2.31623 2.32452 2.34204 2.36096 2.37341 2.38217 2.39044 2.39538 2.39878 2.41582 2.43677 2.45074 2.46959 2.47215 2.48888 2.49771 2.49911 2.50903 2.51670 2.51978 2.53050 2.53671 2.54707 2.55313 2.55774 2.55914 2.57508 2.58000 2.58491 2.58879 2.59301 2.59855 2.61100 2.61917 2.62998 2.63557 2.63974 2.65557 2.66048 2.66613 2.68070 2.68514 2.68752 2.70301 2.70577 2.71583 2.71989 2.72098 2.73929 2.74315 2.75097 2.76108 2.76651 2.78376 2.78792 2.80707 2.81013 2.82015 2.82377 2.83069 2.85102 2.85512 2.86057 2.87079 2.87805 2.88500 2.88936 2.89815 2.90540 2.92816 2.93811 2.94775 2.95344 2.96071 2.97669 2.99088 2.99565 3.00288 3.01995 3.02711 3.03470 3.05529 3.06820 3.07253 3.07981 3.09388 3.10924 3.12133 3.14716 3.15235 3.15443 3.17350 3.18387 3.20918 3.22060 3.23279 3.24428 3.25198 3.26945 3.29534 3.32659 3.34278 3.35601 3.37531 3.38257 3.39657 3.42092 3.43322 3.44209 3.48317 3.50991 3.52429 3.57392 3.59576 3.61226 3.63010 3.68868 3.71761 3.78668 3.79460 3.80176 3.80821 3.81113 3.82133 3.82546 3.84050 3.84923 3.85155 3.85880 3.86631 3.88673 3.90651 3.94299 4.01661 4.01958 4.04618 4.08878 4.10599 4.17383 4.18545 4.20053 4.21568 4.29767 4.33903 4.35057 4.36816 4.39385 4.40928 4.85542 4.86802 5.00229 5.10987 5.15380 5.19660 5.27782 5.32927 5.40384 5.75090 5.83380 5.84368 8.02248 17.30991 17.48762 17.53573 23.62215 23.67118 23.76631 23.81455 23.81979 23.88145 23.91601 23.93894 23.97449 23.97960 23.98352 23.98988 23.99614 24.00026 24.00782 24.05519 24.09800 24.11533 24.15400 24.18219 35.63191 49.98415 50.02046 50.05925 189.19933 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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.250720 -0.295045 -0.066789 -0.332407 0.041137 0.148710 -0.494981 -0.417072 -0.550623 0.831062 0.018396 -0.412779 -0.269756 -0.296041 -0.163783 -0.100714 -0.472131 0.526705 -0.076430 0.350933 -0.617471 -0.346359 0.072485 -0.820780 -0.390310 0.182393 0.176651 0.166276 0.171858 0.184848 0.176941 0.274174 0.157641 0.148786 0.161599 0.171516 0.190362 0.154224 0.175930 0.166260 0.166107 0.160344 0.166795 0.165325 0.159021 0.161169 0.193452 0.153988 0.190576 0.208529 -0.00000 2.04030353e+00 2.21934201e+00 -2.23839754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1859 5.6410 -5.6894 9.5438 -147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530 6.8801 -9.1002 2.2201 -1.2111 8.4011 -4.4530 63.8207 88.5565 -18.4590 53.0806 48.2758 -50.6302 10.5931 -10.4016 -1.6164 6.3567 -6081.5238 -4312.6950 -1297.1261 -47.0251 -24.9993 15.2675 -128.1765 33.6542 -22.6373 -1943.0496 -1223.9005 -950.0743 29.6267 20.8295 7.1808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1456.2159802 2.667E-9 3.111E-6 4.6407114,-7.422128,2.7814167,1.9787992,-5.957362,-2.5555464 C01 [X(C20H25N1O3S1)] 2.3629372 -1.3062705 2.6093919 -0.000001650 0.000000111 0.000001816 0.000006185 -0.000001498 -0.000001432 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2944,-3.5287,1.2664;-3.4057,2.0703,-.5701;2.9807,2.1466,-.3224;-1.59,-1.0908,-1.5267;-2.1411,-1.0628,.6793;-3.1656,-.013,.5744;-2.6033,1.2914,-.0772;-4.3627,-.5218,-.2461;-3.6356,.333,2;-1.141,1.5729,-.0943;-.5331,2.1161,-1.2553;-.3339,1.2609,1.0066;-1.3814,-1.4737,-.3717;.8476,2.2833,-1.2633;1.645,1.9478,-.162;1.0418,1.4515,.9972;-1.3088,2.4488,-2.5054;-.2475,-2.372,-.0527;3.9326,1.6086,.6409;.9787,-2.3762,-.6854;5.239,2.3299,.36;4.0435,.0972,.4805;1.8765,-3.3171,-.0907;1.3744,-1.4971,-1.837;1.3382,-4.0072,.9565;-4.0696,-.7461,-1.2715;-5.1563,.2251,-.2635;-4.7469,-1.4326,.2194;-2.8174,.6818,2.6343;-4.3905,1.119,1.9532;-4.0826,-.5511,2.4632;-1.7956,-1.2551,1.6085;-.7777,.8624,1.9083;1.3427,2.6562,-2.1531;1.6202,1.1906,1.8718;-1.9971,1.6435,-2.7726;-1.9096,3.3514,-2.3705;-.6273,2.6124,-3.3425;3.5915,1.8653,1.6485;6.0082,1.9907,1.0587;5.58,2.1228,-.6585;5.1173,3.4097,.4761;4.4087,-.148,-.5207;3.0834,-.4,.6304;4.7501,-.3004,1.2145;2.8909,-3.4652,-.4398;.9375,-.502,-1.7545;2.4609,-1.4017,-1.8836;1.032,-1.9237,-2.7851;1.7948,-4.7821,1.556; Gaussian 16 GINC-DEPAZ14 APULGAR Optimization isofetamid CONF5 octanol EM64L-G16RevC.01 144 C1[X(C20H25NO3S)] 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 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2944,-3.5287,1.2664;-3.4057,2.0703,-.5701;2.9807,2.1466,-.3224;-1.59,-1.0908,-1.5267;-2.1411,-1.0628,.6793;-3.1656,-.013,.5744;-2.6033,1.2914,-.0772;-4.3627,-.5218,-.2461;-3.6356,.333,2;-1.141,1.5729,-.0943;-.5331,2.1161,-1.2553;-.3339,1.2609,1.0066;-1.3814,-1.4737,-.3717;.8476,2.2833,-1.2633;1.645,1.9478,-.162;1.0418,1.4515,.9972;-1.3088,2.4488,-2.5054;-.2475,-2.372,-.0527;3.9326,1.6086,.6409;.9787,-2.3762,-.6854;5.239,2.3299,.36;4.0435,.0972,.4805;1.8765,-3.3171,-.0907;1.3744,-1.4971,-1.837;1.3382,-4.0072,.9565;-4.0696,-.7461,-1.2715;-5.1563,.2251,-.2635;-4.7469,-1.4326,.2194;-2.8174,.6818,2.6343;-4.3905,1.119,1.9532;-4.0826,-.5511,2.4632;-1.7956,-1.2551,1.6085;-.7777,.8624,1.9083;1.3427,2.6562,-2.1531;1.6202,1.1906,1.8718;-1.9971,1.6435,-2.7726;-1.9096,3.3514,-2.3705;-.6273,2.6124,-3.3425;3.5915,1.8653,1.6485;6.0082,1.9907,1.0587;5.58,2.1228,-.6585;5.1173,3.4097,.4761;4.4087,-.148,-.5207;3.0834,-.4,.6304;4.7501,-.3004,1.2145;2.8909,-3.4652,-.4398;.9375,-.502,-1.7545;2.4609,-1.4017,-1.8836;1.032,-1.9237,-2.7851;1.7948,-4.7821,1.556; Optimization isofetamid CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7551 1.7293 1.2221 1.3599 1.4572 1.2346 1.4705 1.3604 1.0098 1.5628 1.538 1.5405 1.4892 1.0898 1.0899 1.0926 1.0925 1.0909 1.0936 1.4187 1.4003 1.3908 1.5083 1.3888 1.0812 1.4813 1.4005 1.0844 1.3978 1.0805 1.0925 1.0927 1.0918 1.3799 1.5185 1.5239 1.0943 1.43 1.5018 1.0931 1.0939 1.0928 1.0936 1.0915 1.0936 1.3648 1.0829 1.0899 1.0917 1.0946 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.2858 120.6393 123.3414 116.0987 117.5316 112.0199 110.1302 107.8747 109.4933 107.9506 109.3018 117.6377 121.3104 121.0519 111.1478 110.3973 108.7931 108.7747 108.8983 108.7845 112.3588 109.4656 109.5779 108.2524 108.567 108.5361 120.1687 120.99 118.7943 118.4343 122.8412 118.638 122.3501 120.0807 117.568 122.3227 121.2597 116.3778 122.135 119.9519 117.8869 115.5594 124.9991 119.441 118.8001 119.4441 121.7372 111.3578 111.2668 110.3334 107.0145 108.4319 108.3033 122.7581 111.4913 125.6842 105.324 110.1307 108.5687 112.8938 109.0932 110.6237 111.6666 125.7264 122.5929 109.8572 110.5182 110.7275 108.4812 108.4865 108.7097 110.0609 111.918 109.6944 108.4994 108.4915 108.0911 113.8417 122.9526 123.2055 111.7634 110.2413 110.7093 108.81 107.225 107.9622 111.7138 119.8546 128.421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 50 -177.1251 0.0654 0.1146 -178.7925 -168.4027 11.8686 -165.0129 72.9781 -48.2795 -51.9809 70.1338 -170.6492 107.8063 -130.079 -10.862 -7.6275 170.1021 -167.1461 10.5835 159.0997 -20.95 36.622 -143.4277 -82.2769 97.6735 -63.4559 175.7461 56.4428 60.1416 -60.6563 -179.9596 178.2009 57.4029 -61.9003 59.1006 179.4039 -61.6775 -62.1366 58.1667 177.0852 178.8427 -60.854 58.0646 -41.4251 141.0983 138.6264 -38.8502 -175.8625 0.707 1.6691 178.2386 176.8306 -3.5742 -0.68 178.9152 -0.7372 177.3636 -177.4534 0.6475 -45.3908 73.9072 -165.8527 131.172 -109.5299 10.7101 -1.2839 -179.7425 179.1112 0.6526 -149.9508 33.2679 32.2936 -144.4876 179.0226 -1.2325 0.8843 -179.3708 -178.0658 0.3558 2.2152 -179.3632 -0.2207 -178.8764 176.8705 -1.7852 179.0855 -61.2433 59.2757 -60.7106 58.9606 179.4796 62.71 -177.6188 -57.0998 61.386 -59.3471 -179.3169 -56.0226 -176.7557 63.2746 -178.5917 60.6752 -59.2946 0.3165 -179.5525 179.0212 -0.8478 35.9668 157.1143 -83.4926 -142.5503 -21.4028 97.9903 -0.2648 178.5253 179.6039 -1.606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00190 0.00207 0.00227 0.00319 0.00327 0.00382 0.00399 0.00571 0.00696 0.01129 0.01327 0.01398 0.01605 0.01617 0.01697 0.01909 0.02001 0.02081 0.02143 0.02296 0.02458 0.02638 0.02844 0.03102 0.03357 0.03593 0.03920 0.04078 0.04327 0.04397 0.04438 0.04479 0.04501 0.04573 0.04580 0.04604 0.04692 0.05038 0.05236 0.05527 0.05579 0.05701 0.05709 0.05760 0.05880 0.06575 0.07005 0.09527 0.09670 0.10654 0.11433 0.11862 0.12039 0.12153 0.12215 0.12221 0.12246 0.12461 0.12479 0.12652 0.12698 0.13893 0.14113 0.14194 0.14392 0.14566 0.14645 0.14724 0.14812 0.15297 0.15507 0.15908 0.16106 0.16940 0.17661 0.17748 0.18214 0.18489 0.18641 0.18943 0.19230 0.19496 0.19610 0.20925 0.21518 0.21964 0.22722 0.23056 0.24233 0.24972 0.25795 0.26234 0.27263 0.27605 0.28423 0.28870 0.30163 0.30641 0.31089 0.31835 0.31962 0.32497 0.33259 0.33292 0.33332 0.33402 0.33424 0.33503 0.33542 0.33642 0.33660 0.33807 0.33957 0.34058 0.34236 0.34354 0.34436 0.34454 0.34529 0.34720 0.34760 0.35272 0.35816 0.36056 0.36125 0.36632 0.36685 0.36801 0.38580 0.39642 0.41206 0.42975 0.45383 0.46027 0.46541 0.47435 0.48693 0.49778 0.50111 0.54337 0.63411 0.74379 0.77262 Angle between quadratic step and forces= 78.03 degrees. 1 2 0.00010309 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.31664 3.26789 2.30940 2.56992 2.75375 2.33311 2.77886 2.57075 1.90834 2.95335 2.90634 2.91104 2.81413 2.05933 2.05970 2.06473 2.06447 2.06142 2.06651 2.68089 2.64618 2.62823 2.85025 2.62452 2.04316 2.79922 2.64648 2.04928 2.64138 2.04191 2.06453 2.06497 2.06315 2.60766 2.86962 2.87973 2.06788 2.70232 2.83808 2.06572 2.06715 2.06514 2.06662 2.06273 2.06663 2.57908 2.04646 2.05954 2.06302 2.06842 2.04269 1.59324 2.10555 2.15271 2.02630 2.05131 1.95512 1.92214 1.88277 1.91102 1.88409 1.90768 2.05316 2.11727 2.11275 1.93989 1.92680 1.89880 1.89848 1.90063 1.89865 1.96103 1.91054 1.91250 1.88936 1.89485 1.89431 2.09734 2.11167 2.07335 2.06707 2.14398 2.07062 2.13541 2.09580 2.05195 2.13493 2.11638 2.03118 2.13166 2.09356 2.05751 2.01689 2.18165 2.08464 2.07345 2.08469 2.12472 1.94356 1.94197 1.92568 1.86776 1.89249 1.89025 2.14253 1.94589 2.19360 1.83825 1.92214 1.89488 1.97037 1.90404 1.93075 1.94895 2.19434 2.13965 1.91737 1.92891 1.93256 1.89335 1.89345 1.89734 1.92092 1.95334 1.91453 1.89367 1.89353 1.88655 1.98691 2.14593 2.15034 1.95064 1.92407 1.93224 1.89909 1.87143 1.88430 1.94977 2.09186 2.24137 -3.09142 0.00114 0.00200 -3.12052 -2.93918 0.20715 -2.88002 1.27371 -0.84264 -0.90724 1.22407 -2.97839 1.88157 -2.27031 -0.18958 -0.13313 2.96884 -2.91725 0.18472 2.77681 -0.36565 0.63917 -2.50329 -1.43600 1.70472 -1.10752 3.06735 0.98511 1.04967 -1.05865 -3.14089 3.11019 1.00187 -1.08036 1.03150 3.13119 -1.07648 -1.08449 1.01520 3.09072 3.12139 -1.06210 1.01342 -0.72301 2.46263 2.41949 -0.67806 -3.06938 0.01234 0.02913 3.11085 3.08628 -0.06238 -0.01187 3.12266 -0.01287 3.09558 -3.09715 0.01130 -0.79222 1.28992 -2.89468 2.28938 -1.91166 0.18693 -0.02241 -3.13710 3.12608 0.01139 -2.61714 0.58064 0.56363 -2.52178 3.12453 -0.02151 0.01543 -3.13061 -3.10783 0.00621 0.03866 -3.13048 -0.00385 -3.12198 3.08697 -0.03116 3.12563 -1.06890 1.03456 -1.05960 1.02906 3.13251 1.09450 -3.10003 -0.99658 1.07139 -1.03580 -3.12967 -0.97778 -3.08497 1.10435 -3.11701 1.05898 -1.03489 0.00552 -3.13378 3.12451 -0.01480 0.62774 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-0.00012 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00003 -0.00006 -0.00002 -0.00005 -0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00005 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00025 -0.00025 -0.00022 -0.00026 -0.00027 -0.00024 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00011 0.00012 0.00012 0.00014 0.00014 0.00014 -0.00001 0.00001 0.00000 0.00002 3.31664 3.26788 2.30939 2.56990 2.75374 2.33310 2.77886 2.57077 1.90834 2.95335 2.90634 2.91105 2.81417 2.05933 2.05971 2.06473 2.06447 2.06142 2.06651 2.68090 2.64616 2.62823 2.85025 2.62454 2.04316 2.79922 2.64650 2.04928 2.64138 2.04191 2.06454 2.06497 2.06316 2.60766 2.86962 2.87973 2.06788 2.70233 2.83808 2.06572 2.06715 2.06514 2.06663 2.06273 2.06663 2.57909 2.04646 2.05955 2.06303 2.06843 2.04269 1.59324 2.10556 2.15270 2.02630 2.05130 1.95512 1.92214 1.88276 1.91100 1.88410 1.90768 2.05317 2.11726 2.11275 1.93989 1.92679 1.89880 1.89847 1.90064 1.89865 1.96102 1.91054 1.91249 1.88937 1.89485 1.89432 2.09733 2.11168 2.07336 2.06707 2.14397 2.07064 2.13541 2.09582 2.05194 2.13494 2.11639 2.03116 2.13166 2.09356 2.05751 2.01690 2.18164 2.08463 2.07346 2.08469 2.12472 1.94352 1.94199 1.92569 1.86777 1.89249 1.89026 2.14254 1.94589 2.19360 1.83825 1.92215 1.89488 1.97037 1.90404 1.93074 1.94895 2.19432 2.13967 1.91737 1.92891 1.93256 1.89335 1.89345 1.89734 1.92093 1.95334 1.91453 1.89367 1.89353 1.88655 1.98691 2.14592 2.15035 1.95063 1.92408 1.93225 1.89909 1.87142 1.88429 1.94978 2.09187 2.24135 -3.09145 0.00115 0.00200 -3.12053 -2.93917 0.20717 -2.88001 1.27372 -0.84262 -0.90726 1.22403 -2.97842 1.88145 -2.27044 -0.18971 -0.13312 2.96886 -2.91715 0.18483 2.77689 -0.36558 0.63925 -2.50322 -1.43592 1.70479 -1.10758 3.06729 0.98505 1.04960 -1.05871 -3.14095 3.11013 1.00181 -1.08043 1.03139 3.13109 -1.07657 -1.08461 1.01509 3.09062 3.12129 -1.06220 1.01333 -0.72304 2.46257 2.41946 -0.67811 -3.06942 0.01228 0.02912 3.11082 3.08631 -0.06233 -0.01185 3.12269 -0.01287 3.09559 -3.09714 0.01133 -0.79247 1.28968 -2.89489 2.28912 -1.91192 0.18669 -0.02241 -3.13710 3.12607 0.01138 -2.61710 0.58062 0.56365 -2.52182 3.12458 -0.02149 0.01546 -3.13061 -3.10787 0.00617 0.03864 -3.13050 -0.00386 -3.12197 3.08700 -0.03111 3.12559 -1.06893 1.03452 -1.05963 1.02903 3.13248 1.09446 -3.10007 -0.99662 1.07136 -1.03583 -3.12969 -0.97781 -3.08499 1.10432 -3.11704 1.05896 -1.03491 0.00554 -3.13378 3.12450 -0.01482 0.62785 2.74228 -1.45710 -2.48784 -0.37341 1.71039 -0.00463 3.11587 3.13468 -0.02801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000439 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.963670e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 25 18 25 7 15 19 13 6 13 32 7 8 9 10 26 27 28 29 30 31 11 12 14 17 16 33 18 15 34 16 35 36 37 38 20 21 22 39 23 24 40 41 42 43 44 45 25 46 47 48 49 50 1.7551 1.7293 1.2221 1.3599 1.4572 1.2346 1.4705 1.3604 1.0098 1.5628 1.538 1.5405 1.4892 1.0898 1.0899 1.0926 1.0925 1.0909 1.0936 1.4187 1.4003 1.3908 1.5083 1.3888 1.0812 1.4813 1.4005 1.0844 1.3978 1.0805 1.0925 1.0927 1.0918 1.3799 1.5185 1.5239 1.0943 1.43 1.5018 1.0931 1.0939 1.0928 1.0936 1.0915 1.0936 1.3648 1.0829 1.0899 1.0917 1.0946 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 18 15 6 6 13 5 5 5 7 7 8 2 2 6 6 6 6 26 26 27 6 6 6 29 29 30 7 7 11 10 10 14 10 10 16 4 4 5 11 11 15 3 3 14 12 12 15 11 11 11 36 36 37 1 1 13 3 3 3 21 21 22 18 18 23 19 19 19 40 40 41 19 19 19 43 43 44 20 20 25 20 20 20 47 47 48 1 1 23 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 19 13 32 32 7 8 9 8 9 9 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 14 17 17 16 33 33 5 18 18 15 34 34 14 16 16 15 35 35 36 37 38 37 38 38 13 20 20 21 22 39 22 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 25 46 46 47 48 49 48 49 49 23 50 50 91.2858 120.6393 123.3414 116.0987 117.5316 112.0199 110.1302 107.8747 109.4933 107.9506 109.3018 117.6377 121.3104 121.0519 111.1478 110.3973 108.7931 108.7747 108.8983 108.7845 112.3588 109.4656 109.5779 108.2524 108.567 108.5361 120.1687 120.99 118.7943 118.4343 122.8412 118.638 122.3501 120.0807 117.568 122.3227 121.2597 116.3778 122.135 119.9519 117.8869 115.5594 124.9991 119.441 118.8001 119.4441 121.7372 111.3578 111.2668 110.3334 107.0145 108.4319 108.3033 122.7581 111.4913 125.6842 105.324 110.1307 108.5687 112.8938 109.0932 110.6237 111.6666 125.7264 122.5929 109.8572 110.5182 110.7275 108.4812 108.4865 108.7097 110.0609 111.918 109.6944 108.4994 108.4915 108.0911 113.8417 122.9526 123.2055 111.7634 110.2413 110.7093 108.81 107.225 107.9622 111.7138 119.8546 128.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 18 18 19 19 15 15 15 13 13 13 32 32 32 6 6 32 32 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 6 6 7 7 12 12 7 7 11 11 10 10 17 17 10 10 10 14 14 14 10 10 33 33 4 4 5 5 11 11 34 34 3 3 14 14 1 1 13 13 3 3 3 22 22 22 39 39 39 3 3 3 21 21 21 39 39 39 18 18 24 24 18 18 18 23 23 23 20 20 46 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 23 23 23 18 18 25 25 15 15 19 19 19 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 13 20 23 50 14 16 21 22 39 7 8 9 7 8 9 4 18 4 18 2 10 2 10 2 10 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 11 12 11 12 14 17 14 17 16 33 16 33 15 34 15 34 36 37 38 36 37 38 15 35 15 35 1 20 1 20 3 16 3 16 12 35 12 35 23 24 23 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 25 46 25 46 47 48 49 47 48 49 1 50 1 -177.1251 0.0654 0.1146 -178.7925 -168.4027 11.8686 -165.0129 72.9781 -48.2795 -51.9809 70.1338 -170.6492 107.8063 -130.079 -10.862 -7.6275 170.1021 -167.1461 10.5835 159.0997 -20.95 36.622 -143.4277 -82.2769 97.6735 -63.4559 175.7461 56.4428 60.1416 -60.6563 -179.9596 178.2009 57.4029 -61.9003 59.1006 179.4039 -61.6775 -62.1366 58.1667 177.0852 178.8427 -60.854 58.0646 -41.4251 141.0983 138.6264 -38.8502 -175.8625 0.707 1.6691 178.2386 176.8306 -3.5742 -0.68 178.9152 -0.7372 177.3636 -177.4534 0.6475 -45.3908 73.9072 -165.8527 131.172 -109.5299 10.7101 -1.2839 -179.7425 179.1112 0.6526 -149.9508 33.2679 32.2936 -144.4876 179.0226 -1.2325 0.8843 -179.3708 -178.0658 0.3558 2.2152 -179.3632 -0.2207 -178.8764 176.8705 -1.7852 179.0855 -61.2433 59.2757 -60.7106 58.9606 179.4796 62.71 -177.6188 -57.0998 61.386 -59.3471 -179.3169 -56.0226 -176.7557 63.2746 -178.5917 60.6752 -59.2946 0.3165 -179.5525 179.0212 -0.8478 35.9668 157.1143 -83.4926 -142.5503 -21.4028 97.9903 -0.2648 178.5253 179.6039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 733 A 708 A 708 1114 733 96 96 2498.2477751631 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 -0.0653991688 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.663492 0.000000 6.742430 6.391703 0.000000 3.927322 3.768884 5.729143 0.000000 3.136238 3.602263 6.126730 2.273987 0.000000 4.591555 2.389122 6.576098 2.838802 1.470511 0.000000 5.510913 1.222081 5.654408 2.966947 2.515589 1.562843 0.000000 5.280181 2.782041 7.813581 3.106664 2.466663 1.537968 2.532187 0.000000 5.158923 3.110745 7.242851 4.318528 2.434336 1.540458 2.509871 2.510894 0.000000 5.347414 2.366985 4.167734 3.057555 2.923244 2.657268 1.489173 3.845765 3.485212 0.000000 6.187098 2.953602 3.635665 3.387476 4.053854 3.848527 2.520647 4.758463 4.837634 1.418667 0.000000 4.796877 3.546462 3.679248 3.677822 2.961935 3.135021 2.515123 4.580301 3.570692 1.400296 2.426346 0.000000 2.843938 4.086241 5.668940 1.234627 1.360381 2.492397 3.037391 3.132127 3.737752 3.068613 3.793026 3.236539 0.000000 6.440768 4.314718 2.335410 4.170866 4.889012 4.975536 3.781419 6.004215 5.878141 2.413692 1.390799 2.755607 4.458524 0.000000 5.982797 5.068656 1.359942 4.643377 4.909773 5.246756 4.299494 6.496019 5.930157 2.811945 2.442887 2.398548 4.572677 1.400459 0.000000 5.163398 4.756047 2.446164 4.445232 4.068638 4.475001 3.803510 5.886311 4.912776 2.443558 2.827678 1.388838 4.037625 2.416475 1.397761 0.000000 7.140418 2.878498 4.822474 3.683110 4.813068 4.358123 2.985119 4.822328 5.494489 2.570674 1.508285 3.833405 4.465818 2.493996 3.803552 4.334454 0.000000 1.755089 5.474992 5.559844 2.369920 2.415659 3.804291 4.355516 4.516087 4.796806 4.044979 4.655159 3.785158 1.481281 4.933199 4.717393 4.169345 5.511910 0.000000 6.682132 7.451892 1.457221 6.518036 6.635340 7.281333 6.582843 8.610303 7.794376 5.126748 4.878064 4.296168 6.226074 3.687600 2.448029 2.916870 6.170631 5.813714 0.000000 2.599818 6.245636 4.959354 2.993095 3.649799 4.934256 5.162560 5.671214 5.986940 4.520825 4.773970 4.220696 2.546173 4.697002 4.406181 4.181635 5.641344 1.379912 5.134449 0.000000 8.109514 8.698489 2.366232 7.867448 8.128877 8.727658 7.922800 10.034557 9.243188 6.440831 5.997647 5.711163 7.670211 4.682037 3.651765 4.335194 7.148242 7.237408 1.518537 6.433496 0.000000 5.708148 7.777419 2.444228 6.097341 6.295639 7.210539 6.776219 8.460254 7.831588 5.421043 5.294748 4.559862 5.711703 4.246623 3.096839 3.333342 6.564469 4.979399 1.523886 4.107307 2.535478 0.000000 2.568940 7.560136 5.579022 4.362930 4.670771 6.064773 6.427053 6.838501 6.933805 5.746086 6.056564 5.200798 3.753741 5.813626 5.270481 4.961850 7.015794 2.325117 5.387543 1.430007 6.587792 4.084156 0.000000 4.067424 6.097582 4.260391 3.008152 4.345012 5.350552 5.166643 6.032905 6.570545 4.334612 4.126940 4.314009 3.121189 3.859777 3.840061 4.103330 4.818231 2.565138 4.725443 1.501846 5.865844 3.877800 2.571809 0.000000 1.729292 7.859483 6.496396 4.821444 4.566431 6.031854 6.684269 6.789296 6.683197 6.195835 6.774122 5.527373 3.946987 6.688713 6.066901 5.466916 7.789116 2.491385 6.194181 2.342082 7.465366 4.938818 1.364791 3.755776 0.000000 5.332595 2.977365 7.679582 2.516432 2.761348 2.182252 2.779923 1.089752 3.472132 3.916638 4.549671 4.813929 2.926765 5.775512 6.414427 6.008602 4.399064 4.328687 8.557890 5.337315 9.938522 8.342918 6.584879 5.524579 6.696538 0.000000 6.330069 2.561843 8.360992 4.005691 3.411547 2.172973 2.773000 1.089948 2.729028 4.238774 5.092485 5.093309 4.140979 6.425131 7.016764 6.442803 4.977329 5.557431 9.237934 6.677072 10.624526 9.230726 7.876348 6.934784 7.847246 1.772036 0.000000 5.031381 3.833023 8.533470 3.623735 2.671765 2.154487 3.478984 1.092606 2.742790 4.704618 5.702982 5.229703 3.417286 6.877831 7.240749 6.514001 5.857437 4.604422 9.206517 5.872991 10.672128 8.926371 6.893232 6.457766 6.648344 1.775567 1.774465 0.000000 5.095561 3.541449 6.671194 4.686390 2.706056 2.201563 2.787395 3.483310 1.092471 3.324020 4.733265 3.025307 3.967860 5.584578 5.416082 4.262115 5.640338 4.811338 7.098870 5.897603 8.531895 7.214691 6.741586 6.504634 6.486180 4.343043 3.751807 3.745065 0.000000 6.233075 2.870803 7.782630 4.983542 3.382714 2.164010 2.710438 2.744073 1.090854 3.867476 5.115507 4.168077 4.602404 6.256135 6.448883 5.525845 5.580660 5.777077 8.440147 6.928743 9.835261 8.622413 7.945572 7.378574 7.751774 3.738973 2.509757 3.105419 1.769170 0.000000 4.964737 4.065791 8.057741 4.735353 2.685768 2.167447 3.469441 2.723931 1.093551 4.439014 5.791391 4.411147 4.022965 6.799066 6.777971 5.693777 6.432701 4.934835 8.498698 6.233905 9.980759 8.389563 7.048664 7.011771 6.603007 3.739807 3.031533 2.500624 1.774865 1.773209 0.000000 2.745899 4.289164 6.173574 3.146248 1.009850 2.118667 3.158918 3.250747 2.461894 3.365330 4.600026 2.971437 2.034811 5.268200 5.023004 3.968662 5.556904 2.530481 6.476803 3.770383 7.993537 6.098884 4.541303 4.688154 4.221375 3.704692 4.121837 3.266708 2.418212 3.533958 2.540943 0.000000 4.464022 3.808999 4.555287 4.034191 2.660063 2.871897 2.731202 4.405724 2.908046 2.155806 3.411795 1.081196 3.319688 3.836629 3.366516 2.118430 4.720098 3.819372 4.934523 4.505633 6.383657 5.086039 5.339385 4.921990 5.394073 4.851372 4.929032 4.886155 2.172539 3.622268 3.637085 2.368515 0.000000 7.254437 5.039541 2.508870 4.799301 5.830133 5.906684 4.662907 6.803527 6.886948 3.403128 2.148570 3.839448 5.258344 1.084433 2.134938 3.386197 2.682789 5.676541 3.951172 5.254643 4.647936 4.558401 6.341832 4.165388 7.353289 6.453382 7.191493 7.709088 6.642538 7.217658 7.812231 6.268726 4.920291 0.000000 5.128727 5.656554 2.753086 5.201935 4.543908 5.102465 4.652577 6.573644 5.326864 3.411178 3.907945 2.138180 4.597912 3.408776 2.170304 1.080532 5.414908 4.459089 2.652736 4.435340 4.084055 3.000584 4.923052 4.586840 5.285293 6.782700 7.170215 7.081751 4.531213 6.011701 5.992051 4.209289 2.420465 4.292457 0.000000 6.779764 2.649070 5.570905 3.032246 4.388678 3.913103 2.785060 4.082652 5.213510 2.812655 2.160722 4.146676 3.982557 3.283215 4.491381 4.845928 1.092503 5.155885 6.842091 5.419398 7.914846 7.032980 6.841402 4.701621 7.547260 3.501305 4.276468 5.096662 5.552650 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9464,3.5341,-.5851;-2.926,-2.7994,.0237;3.3572,-1.6313,-.0769;-1.7235,.3887,1.6345;-2.2892,.7001,-.5459;-3.0967,-.5218,-.6772;-2.2908,-1.8019,-.2845;-4.357,-.42,.1984;-3.5126,-.6572,-2.1543;-.8016,-1.8031,-.2877;-.0869,-2.4443,.7566;-.0822,-1.1322,-1.2843;-1.606,1.0269,.5842;1.3006,-2.3491,.7652;2.0059,-1.6573,-.2274;1.3047,-1.0607,-1.2792;-.7695,-3.1591,1.896;-.6654,2.1663,.4782;4.1781,-.7435,-.8902;.5467,2.2727,1.1292;5.6004,-1.2497,-.7263;4.0054,.6989,-.4297;1.2436,3.4643,.7559;1.1158,1.2707,2.0923;.5713,4.237,-.1461;-4.0975,-.3546,1.2548;-4.9959,-1.29,.0473;-4.9116,.4774,-.0859;-2.652,-.7132,-2.8249;-4.1058,-1.5636,-2.2833;-4.1238,.2023,-2.4432;-1.9984,1.1354,-1.4095;-.6051,-.6514,-2.0994;1.8688,-2.7933,1.575;1.812,-.5268,-2.0699;-1.5931,-2.5665,2.3011;-1.1919,-4.1125,1.5695;-.0581,-3.3567,2.7004;3.8777,-.8525,-1.9368;6.2827,-.64,-1.3244;5.9101,-1.1904,.3211;5.6821,-2.2878,-1.0579;4.3315,.8026,.609;2.9671,1.0279,-.5013;4.6148,1.36,-1.0522;2.2168,3.7262,1.1523;.8725,.2485,1.8027;2.2014,1.3725,2.1456;.7122,1.4276,3.0975;.8662,5.1875,-.568; 0.2493006 0.1884095 0.1289744 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.29D-07 NBFU= 704 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= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21598024747 -1456.21598025 1 1.451001407110e+03 -8.407416481413e+03 3.002016145488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15461 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.84D-14 1.00D-09 XBig12= 3.75D+02 7.83D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.84D-14 1.00D-09 XBig12= 8.25D+01 1.16D+00. 150 vectors produced by pass 2 Test12= 5.84D-14 1.00D-09 XBig12= 6.67D-01 7.32D-02. 150 vectors produced by pass 3 Test12= 5.84D-14 1.00D-09 XBig12= 2.22D-03 3.34D-03. 150 vectors produced by pass 4 Test12= 5.84D-14 1.00D-09 XBig12= 5.85D-06 1.19D-04. 124 vectors produced by pass 5 Test12= 5.84D-14 1.00D-09 XBig12= 9.87D-09 5.21D-06. 39 vectors produced by pass 6 Test12= 5.84D-14 1.00D-09 XBig12= 1.37D-11 2.81D-07. 3 vectors produced by pass 7 Test12= 5.84D-14 1.00D-09 XBig12= 1.93D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 916 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 376.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.542 39.240 352.749 20.526 -47.223 328.509 486.845 42.512 386.370 29.535 -66.149 389.855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT189636.800S 2022-01-11T20:49:19.000 -88.88622 -19.15503 -19.11991 -19.10122 -14.34481 -10.29049 -10.26954 -10.24256 -10.23427 -10.23082 -10.20869 -10.20827 -10.19714 -10.19463 -10.18503 -10.18176 -10.18059 -10.17405 -10.16901 -10.16892 -10.16061 -10.15768 -10.15757 -10.15621 -10.15525 -7.97232 -5.93521 -5.93146 -5.92833 -1.06807 -1.05636 -1.05002 -0.93974 -0.89226 -0.86688 -0.80248 -0.79743 -0.77669 -0.77366 -0.75029 -0.74271 -0.69589 -0.69490 -0.69228 -0.68284 -0.65208 -0.63421 -0.61929 -0.61083 -0.58208 -0.56802 -0.55772 -0.54316 -0.53014 -0.51591 -0.50205 -0.49258 -0.47028 -0.46569 -0.46158 -0.45827 -0.44665 -0.44161 -0.43769 -0.42987 -0.42373 -0.42045 -0.41695 -0.41290 -0.40873 -0.40543 -0.39509 -0.39248 -0.38955 -0.38808 -0.38511 -0.38163 -0.37777 -0.37586 -0.36967 -0.36931 -0.36628 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1.79019 1.79476 1.79663 1.80473 1.81741 1.82030 1.82288 1.82802 1.83738 1.84607 1.85337 1.86411 1.86806 1.88450 1.89657 1.89804 1.90595 1.91325 1.91789 1.93327 1.94277 1.95157 1.96263 1.97077 1.97434 1.98536 1.98919 1.99971 2.00654 2.01239 2.01273 2.01663 2.03681 2.04178 2.04767 2.05629 2.06423 2.06709 2.07421 2.08128 2.08668 2.09085 2.11043 2.11981 2.12830 2.13705 2.14617 2.15524 2.16724 2.16986 2.18099 2.19310 2.20388 2.20435 2.23015 2.23784 2.24277 2.25293 2.28016 2.29085 2.30368 2.31623 2.32452 2.34204 2.36096 2.37341 2.38217 2.39044 2.39538 2.39878 2.41582 2.43677 2.45074 2.46959 2.47215 2.48888 2.49771 2.49911 2.50903 2.51670 2.51978 2.53050 2.53671 2.54707 2.55313 2.55774 2.55914 2.57508 2.58000 2.58491 2.58879 2.59301 2.59855 2.61100 2.61917 2.62998 2.63557 2.63974 2.65557 2.66048 2.66613 2.68070 2.68514 2.68752 2.70301 2.70577 2.71583 2.71989 2.72098 2.73929 2.74315 2.75097 2.76108 2.76651 2.78376 2.78792 2.80707 2.81013 2.82015 2.82377 2.83069 2.85102 2.85512 2.86057 2.87079 2.87805 2.88500 2.88936 2.89815 2.90540 2.92816 2.93811 2.94775 2.95344 2.96071 2.97669 2.99088 2.99565 3.00288 3.01995 3.02711 3.03470 3.05529 3.06820 3.07253 3.07981 3.09388 3.10924 3.12133 3.14716 3.15235 3.15443 3.17350 3.18387 3.20918 3.22060 3.23279 3.24428 3.25198 3.26945 3.29534 3.32659 3.34278 3.35601 3.37531 3.38257 3.39657 3.42092 3.43322 3.44209 3.48317 3.50991 3.52429 3.57392 3.59576 3.61226 3.63010 3.68868 3.71761 3.78668 3.79460 3.80176 3.80821 3.81113 3.82133 3.82546 3.84050 3.84923 3.85155 3.85880 3.86631 3.88673 3.90651 3.94299 4.01661 4.01958 4.04618 4.08878 4.10599 4.17383 4.18545 4.20053 4.21568 4.29767 4.33903 4.35057 4.36816 4.39385 4.40928 4.85542 4.86802 5.00229 5.10987 5.15380 5.19660 5.27782 5.32927 5.40384 5.75090 5.83380 5.84368 8.02248 17.30991 17.48762 17.53573 23.62215 23.67118 23.76631 23.81455 23.81979 23.88145 23.91601 23.93894 23.97449 23.97960 23.98352 23.98988 23.99614 24.00026 24.00782 24.05519 24.09800 24.11533 24.15400 24.18219 35.63191 49.98415 50.02046 50.05925 189.19933 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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.250720 -0.295046 -0.066789 -0.332407 0.041137 0.148710 -0.494981 -0.417072 -0.550623 0.831062 0.018396 -0.412779 -0.269756 -0.296041 -0.163783 -0.100714 -0.472131 0.526705 -0.076430 0.350933 -0.617471 -0.346359 0.072485 -0.820780 -0.390310 0.182393 0.176651 0.166276 0.171858 0.184848 0.176941 0.274174 0.157641 0.148786 0.161599 0.171516 0.190362 0.154224 0.175930 0.166260 0.166107 0.160344 0.166795 0.165325 0.159021 0.161169 0.193452 0.153988 0.190576 0.208529 -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 S O O O N C C C C C C C C C C C C C C C C C C C C -0.250720 -0.295046 -0.066789 -0.332407 0.315311 0.148710 -0.494981 0.108249 -0.016976 0.831062 0.018396 -0.255138 -0.269756 -0.147256 -0.163783 0.060886 0.043970 0.526705 0.099500 0.350933 -0.124759 0.144782 0.233654 -0.282764 -0.181781 0.00000 2.04030358e+00 2.21934212e+00 -2.23839708e+00 4.47542381e+02 3.92395776e+01 3.52749441e+02 2.05263263e+01 -4.72226661e+01 3.28508967e+02 -0.0022 -0.0017 -0.0010 6.0754 8.5515 12.2386 14.2383 36.0316 46.4675 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 14.1970 35.9210 46.1913 48.7081 60.8614 68.2880 88.0099 101.2284 109.0540 125.9461 142.1983 166.0183 167.4745 178.6044 188.6503 208.4395 215.4311 216.5878 223.8885 232.5323 246.8437 262.2530 268.2154 274.6840 278.9137 313.3314 336.6224 365.0962 372.7239 388.1434 403.5477 415.7060 429.0133 441.3943 469.6150 473.7939 488.4332 503.2443 520.6730 544.5920 556.6514 569.9721 612.5280 616.7682 635.4411 671.9830 692.8261 722.6541 731.8412 753.5113 772.4081 781.7450 812.3959 824.5510 840.0736 844.5030 880.6589 883.4523 905.4272 911.7055 944.6843 947.2367 957.6237 960.2227 966.7362 989.6152 995.9251 998.9390 1037.6033 1042.9556 1045.7516 1055.6823 1057.1881 1094.5983 1124.3760 1138.6282 1139.8000 1158.6962 1173.9257 1196.0810 1206.2375 1218.2794 1228.4285 1246.7408 1261.9350 1267.4897 1294.6142 1322.5234 1330.4612 1360.8697 1388.0639 1391.8204 1399.1619 1407.3282 1410.0557 1413.9910 1416.0529 1418.5816 1441.5725 1447.8272 1471.8436 1472.7212 1473.3630 1474.4398 1475.4598 1478.9942 1483.2727 1483.9820 1487.5127 1492.5767 1495.0577 1503.0658 1519.8841 1526.1311 1574.1379 1587.8560 1637.8449 1653.3017 1695.4205 3028.0213 3032.3659 3034.4426 3037.0954 3037.6363 3041.9377 3048.0015 3092.2999 3095.4442 3095.5810 3102.4659 3105.3521 3105.8605 3108.6819 3110.0263 3118.8692 3125.2302 3128.8683 3137.6529 3176.2356 3196.4761 3203.4656 3219.8944 3234.5171 3610.0425 5.5765 3.7125 4.1139 4.0829 4.6084 3.9975 3.6848 4.3893 4.7625 1.2461 4.1081 3.7924 1.1614 3.6799 1.7596 1.9704 3.5862 2.5292 1.1304 4.0796 1.9764 2.2440 1.2581 2.2299 1.9011 3.0656 4.2997 4.3924 3.2701 3.4807 4.9561 4.4631 3.7556 3.3498 3.1173 2.8971 4.9272 3.4424 1.5127 3.3335 4.4689 4.3288 3.3975 3.3660 3.8118 5.1133 4.4769 1.4497 4.0586 5.5225 5.1014 5.0479 4.8412 3.1500 1.7195 3.4974 2.1676 2.1550 1.2903 2.8359 2.6562 1.3960 1.5775 1.2714 2.2326 1.6247 2.1749 2.2830 1.6209 1.5080 1.6844 1.5452 1.5568 1.5432 1.9398 2.2185 1.9873 2.0766 2.8917 1.9456 2.0965 1.6131 3.0641 1.7568 4.3376 3.1197 3.1192 1.9437 3.7444 1.3087 1.2066 2.7775 1.2151 1.3469 1.2322 1.2467 1.2617 1.2166 2.2506 3.1348 1.1441 1.0977 1.0519 1.0676 1.0602 1.0445 1.1012 1.2006 1.2002 1.0843 1.0556 1.0588 2.1742 2.0492 5.8199 5.3781 5.8695 7.6867 12.0010 1.0353 1.0364 1.0411 1.0357 1.0362 1.0845 1.0368 1.0964 1.1027 1.1006 1.1024 1.1024 1.1020 1.1035 1.1020 1.1013 1.1019 1.1013 1.1036 1.0911 1.0916 1.0877 1.0942 1.0988 1.0785 0.0007 0.0028 0.0052 0.0057 0.0101 0.0110 0.0168 0.0265 0.0334 0.0116 0.0489 0.0616 0.0192 0.0692 0.0369 0.0504 0.0981 0.0699 0.0334 0.1300 0.0710 0.0909 0.0533 0.0991 0.0871 0.1773 0.2871 0.3450 0.2677 0.3090 0.4755 0.4544 0.4073 0.3845 0.4050 0.3832 0.6926 0.5137 0.2416 0.5825 0.8159 0.8286 0.7510 0.7544 0.9069 1.3604 1.2661 0.4461 1.2807 1.8474 1.7932 1.8176 1.8825 1.2618 0.7150 1.4696 0.9905 0.9910 0.6232 1.3888 1.3966 0.7380 0.8523 0.6907 1.2294 0.9374 1.2710 1.3423 1.0282 0.9665 1.0853 1.0146 1.0252 1.0894 1.4449 1.6947 1.5212 1.6427 2.3479 1.6399 1.7972 1.4106 2.7243 1.6089 4.0698 2.9529 3.0802 2.0030 3.9051 1.4279 1.3697 3.1700 1.4016 1.5717 1.4434 1.4686 1.4906 1.4425 2.7556 3.8716 1.4603 1.4027 1.3454 1.3675 1.3599 1.3462 1.4274 1.5578 1.5647 1.4232 1.3901 1.4093 2.9591 2.8120 8.4967 7.9891 9.2768 12.3792 20.3247 5.5927 5.6151 5.6481 5.6288 5.6331 5.9125 5.6750 6.1773 6.2250 6.2136 6.2516 6.2634 6.2634 6.2829 6.2799 6.3116 6.3408 6.3520 6.4014 6.4852 6.5714 6.5767 6.6839 6.7732 8.2812 0.1590 2.1987 0.3293 0.7609 4.9881 4.9260 1.4215 2.8011 2.8762 2.2616 9.3944 9.4210 0.2236 1.5743 1.4538 2.4463 3.2847 4.2355 0.7932 3.4666 0.8653 3.5904 0.4005 3.8911 3.3875 2.3331 24.6348 14.7843 1.6227 1.2411 1.8954 5.3181 4.0290 1.1349 22.9494 5.4451 8.6480 2.6953 158.7430 21.9213 3.9522 11.2633 49.2246 4.5885 25.2018 30.8660 3.1276 43.1717 16.1214 7.9580 40.1547 26.1021 35.7501 52.6066 29.6653 15.7361 32.0816 17.9154 2.2512 19.8748 9.1616 0.7922 2.6222 0.9793 43.9557 20.0912 25.5954 78.4371 9.9460 5.3249 48.9652 4.4708 15.3604 5.0782 321.0936 5.7720 185.9787 48.1510 17.1077 72.8837 10.3660 27.6560 84.4858 10.8340 516.5712 40.3587 299.3558 74.9363 18.9244 7.7299 4.3898 14.5030 16.9063 27.7631 5.5570 8.5672 26.9091 43.7343 8.4096 64.6659 27.6240 16.5215 6.1737 33.2571 7.7730 4.2924 2.7846 21.6299 57.4351 2.0768 5.2859 19.3896 176.1301 314.9393 117.0012 342.7003 366.9615 476.1606 508.7941 25.2659 14.9152 27.5392 26.1407 21.3370 23.4629 34.1910 23.2977 2.2033 13.9985 67.3397 44.3215 30.9527 27.4774 38.0263 15.2239 25.7252 7.9371 19.7275 9.6087 4.6219 6.4398 7.2526 2.5279 62.9180 0.16 -0.10 -0.09 -0.03 -0.00 0.01 -0.03 0.08 -0.02 -0.01 -0.01 0.02 -0.02 -0.00 0.02 -0.03 0.00 0.03 -0.03 -0.00 0.01 -0.02 0.01 0.04 -0.05 0.01 0.03 -0.03 -0.01 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 -0.02 0.01 -0.02 0.01 -0.02 0.02 -0.02 -0.03 0.04 -0.02 -0.05 0.03 -0.02 -0.00 -0.02 -0.02 0.05 -0.06 -0.01 -0.07 0.16 0.02 0.04 -0.08 0.03 -0.04 0.23 0.03 -0.16 0.13 0.07 0.11 -0.14 -0.02 -0.04 -0.06 0.10 0.18 -0.15 -0.08 -0.00 -0.00 0.04 -0.02 0.01 0.04 -0.01 0.01 0.05 -0.06 0.00 0.02 -0.06 0.02 0.04 -0.04 0.02 0.04 -0.01 -0.02 0.01 -0.05 -0.00 -0.01 -0.01 0.03 -0.03 -0.06 0.04 -0.02 0.00 -0.03 -0.01 -0.00 -0.02 -0.03 0.01 -0.03 -0.03 -0.04 0.17 0.02 -0.07 0.29 0.06 -0.07 0.22 0.04 0.02 0.25 0.01 -0.19 0.12 0.07 -0.18 0.08 0.06 -0.18 0.19 0.10 0.11 -0.17 0.00 -0.03 -0.06 0.12 -0.04 -0.07 0.17 -0.10 -0.02 0.07 0.24 -0.19 -0.12 -0.03 0.02 -0.03 -0.02 0.01 0.02 -0.00 -0.09 -0.05 0.11 -0.00 -0.01 0.03 0.00 0.01 0.01 0.01 0.04 -0.01 -0.00 0.01 0.04 0.04 0.07 -0.03 0.02 0.05 -0.01 -0.04 -0.01 -0.01 -0.09 -0.05 -0.01 -0.01 0.00 0.06 0.01 -0.01 -0.00 -0.11 -0.06 -0.01 -0.08 -0.03 -0.01 -0.03 -0.01 -0.00 -0.14 -0.08 0.02 0.03 -0.03 -0.02 0.03 0.07 0.03 0.08 -0.04 -0.00 0.06 0.05 -0.08 -0.03 0.23 -0.02 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isofetamid CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 708 A 708 1114 733 96 96 2498.2477751631 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 -0.0653991688 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.663492 0.000000 6.742430 6.391703 0.000000 3.927322 3.768884 5.729143 0.000000 3.136238 3.602263 6.126730 2.273987 0.000000 4.591555 2.389122 6.576098 2.838802 1.470511 0.000000 5.510913 1.222081 5.654408 2.966947 2.515589 1.562843 0.000000 5.280181 2.782041 7.813581 3.106664 2.466663 1.537968 2.532187 0.000000 5.158923 3.110745 7.242851 4.318528 2.434336 1.540458 2.509871 2.510894 0.000000 5.347414 2.366985 4.167734 3.057555 2.923244 2.657268 1.489173 3.845765 3.485212 0.000000 6.187098 2.953602 3.635665 3.387476 4.053854 3.848527 2.520647 4.758463 4.837634 1.418667 0.000000 4.796877 3.546462 3.679248 3.677822 2.961935 3.135021 2.515123 4.580301 3.570692 1.400296 2.426346 0.000000 2.843938 4.086241 5.668940 1.234627 1.360381 2.492397 3.037391 3.132127 3.737752 3.068613 3.793026 3.236539 0.000000 6.440768 4.314718 2.335410 4.170866 4.889012 4.975536 3.781419 6.004215 5.878141 2.413692 1.390799 2.755607 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4.377568 2.158035 5.567192 3.873216 3.402144 1.089863 4.449323 5.036307 6.315539 6.088888 5.895883 6.690469 6.556871 4.398485 4.268455 3.208938 4.059652 3.775133 4.830604 3.830089 4.922166 6.311832 5.444587 6.143938 3.700929 3.209839 4.836441 3.784738 0.000000 4.694504 6.942444 3.911295 4.078488 5.278424 6.295020 6.013468 7.072265 7.433648 5.002365 4.661938 4.822170 4.129645 4.070251 3.853421 4.295732 5.424318 3.410154 4.195337 2.140529 5.164935 3.215673 2.687840 1.091705 4.014337 6.591847 7.955670 7.508369 7.253389 8.247221 7.901577 5.507603 5.476583 4.217786 4.639981 5.471518 6.475438 5.270508 4.942342 5.722633 4.863298 5.981191 2.687620 2.776877 4.006385 2.554802 1.773946 0.000000 4.555265 6.368069 5.141012 3.025312 4.776214 5.705882 5.557456 6.124943 7.055303 4.918217 4.594557 5.136592 3.442621 4.477617 4.716475 5.069305 4.967518 3.050314 5.712095 2.148543 6.758964 4.880341 3.148673 1.094563 4.293492 5.450227 7.019356 6.531780 7.139746 7.817518 7.455735 5.267471 5.750290 4.633735 5.633058 4.679851 6.054152 4.862130 6.368971 7.406710 6.448299 7.467973 4.436529 4.265634 5.696988 3.366249 1.758517 1.768305 0.000000 2.453557 8.861273 7.276142 5.881034 5.485821 6.950789 7.674581 7.701526 7.473391 7.192309 7.804380 6.430561 4.974937 7.665911 6.947362 6.303777 8.855099 3.545151 6.800641 3.388008 7.992132 5.479178 2.205598 4.741418 1.080947 7.660077 8.757937 7.469985 7.231173 8.558060 7.298554 5.033308 6.213107 8.324112 5.983596 8.625817 9.761952 9.194589 6.886539 7.991912 8.179812 8.905721 5.711446 4.660526 5.379232 2.630376 5.478492 4.868396 5.253325 0.000000 C20H25NO3S 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 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9464,3.5341,-.5851;-2.926,-2.7994,.0237;3.3572,-1.6313,-.0769;-1.7235,.3887,1.6345;-2.2892,.7001,-.5459;-3.0967,-.5218,-.6772;-2.2908,-1.8019,-.2845;-4.357,-.42,.1984;-3.5126,-.6572,-2.1543;-.8016,-1.8031,-.2877;-.0869,-2.4443,.7566;-.0822,-1.1322,-1.2843;-1.606,1.0269,.5842;1.3006,-2.3491,.7652;2.0059,-1.6573,-.2274;1.3047,-1.0607,-1.2792;-.7695,-3.1591,1.896;-.6654,2.1663,.4782;4.1781,-.7435,-.8902;.5467,2.2727,1.1292;5.6004,-1.2497,-.7263;4.0054,.6989,-.4297;1.2436,3.4643,.7559;1.1158,1.2707,2.0923;.5713,4.237,-.1461;-4.0975,-.3546,1.2548;-4.9959,-1.29,.0473;-4.9116,.4774,-.0859;-2.652,-.7132,-2.8249;-4.1058,-1.5636,-2.2833;-4.1238,.2023,-2.4432;-1.9984,1.1354,-1.4095;-.6051,-.6514,-2.0994;1.8688,-2.7933,1.575;1.812,-.5268,-2.0699;-1.5931,-2.5665,2.3011;-1.1919,-4.1125,1.5695;-.0581,-3.3567,2.7004;3.8777,-.8525,-1.9368;6.2827,-.64,-1.3244;5.9101,-1.1904,.3211;5.6821,-2.2878,-1.0579;4.3315,.8026,.609;2.9671,1.0279,-.5013;4.6148,1.36,-1.0522;2.2168,3.7262,1.1523;.8725,.2485,1.8027;2.2014,1.3725,2.1456;.7122,1.4276,3.0975;.8662,5.1875,-.568; 0.2493006 0.1884095 0.1289744 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.29D-07 NBFU= 704 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= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21598024748 -1456.21598025 1 1.451001407541e+03 -8.407416481614e+03 3.002016145258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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. PT1572.300S 2022-01-11T20:50:31.000 -88.88622 -19.15503 -19.11991 -19.10122 -14.34481 -10.29049 -10.26954 -10.24256 -10.23427 -10.23082 -10.20869 -10.20827 -10.19714 -10.19463 -10.18503 -10.18176 -10.18059 -10.17405 -10.16901 -10.16892 -10.16061 -10.15768 -10.15757 -10.15621 -10.15525 -7.97232 -5.93521 -5.93146 -5.92833 -1.06807 -1.05636 -1.05002 -0.93974 -0.89226 -0.86688 -0.80248 -0.79743 -0.77669 -0.77366 -0.75029 -0.74271 -0.69589 -0.69490 -0.69228 -0.68284 -0.65208 -0.63421 -0.61929 -0.61083 -0.58208 -0.56802 -0.55772 -0.54316 -0.53014 -0.51591 -0.50205 -0.49258 -0.47028 -0.46569 -0.46158 -0.45827 -0.44665 -0.44161 -0.43769 -0.42987 -0.42373 -0.42045 -0.41695 -0.41290 -0.40873 -0.40543 -0.39509 -0.39248 -0.38955 -0.38808 -0.38511 -0.38163 -0.37777 -0.37586 -0.36967 -0.36931 -0.36628 -0.36496 -0.35518 -0.35143 -0.34819 -0.34654 -0.32583 -0.31609 -0.29234 -0.27766 -0.25988 -0.25858 -0.24879 -0.24280 -0.22976 -0.05690 -0.04959 -0.01544 -0.00128 0.00298 0.01152 0.01313 0.01596 0.01856 0.01898 0.02776 0.03089 0.03170 0.03811 0.03979 0.04645 0.04872 0.04941 0.05250 0.05440 0.05725 0.06107 0.06598 0.06789 0.07167 0.07188 0.07500 0.07971 0.08441 0.08586 0.08977 0.09271 0.09493 0.09868 0.10231 0.10666 0.10968 0.11223 0.11449 0.11665 0.12129 0.12251 0.12424 0.12729 0.13060 0.13386 0.13519 0.14038 0.14165 0.14551 0.14783 0.15019 0.15295 0.15361 0.15782 0.15960 0.16398 0.16719 0.16808 0.16991 0.17361 0.17741 0.17811 0.18153 0.18264 0.18581 0.18841 0.19043 0.19276 0.19819 0.19926 0.20058 0.20324 0.20626 0.20989 0.21298 0.21444 0.21673 0.21812 0.21941 0.22276 0.22604 0.22773 0.22983 0.23262 0.23414 0.23704 0.23894 0.24114 0.24356 0.24648 0.24919 0.25248 0.25534 0.25917 0.26217 0.26262 0.26510 0.26871 0.27202 0.27387 0.27886 0.27941 0.28189 0.28542 0.28744 0.28820 0.29020 0.29472 0.30005 0.30223 0.30540 0.30932 0.31032 0.31266 0.31647 0.31952 0.32403 0.32542 0.32827 0.33028 0.33437 0.33621 0.33987 0.34214 0.34713 0.35107 0.35189 0.35898 0.36575 0.36637 0.36992 0.37247 0.37862 0.38033 0.38538 0.38677 0.38968 0.39471 0.39739 0.39957 0.40537 0.41802 0.42099 0.42518 0.42684 0.43869 0.44427 0.44926 0.45352 0.45859 0.46563 0.47238 0.47619 0.47907 0.48567 0.49604 0.50698 0.50854 0.51632 0.51719 0.52568 0.53232 0.53533 0.54084 0.54319 0.54813 0.55887 0.56193 0.56364 0.56891 0.57839 0.58226 0.58625 0.58946 0.59759 0.60149 0.60328 0.61034 0.61593 0.62061 0.62323 0.62738 0.63638 0.63972 0.64915 0.65106 0.65648 0.65751 0.66200 0.66549 0.67030 0.67466 0.67717 0.68427 0.68606 0.68930 0.69214 0.69374 0.69992 0.70549 0.71330 0.71492 0.71926 0.72104 0.72501 0.73128 0.73549 0.73907 0.74247 0.74707 0.75188 0.75469 0.75607 0.75937 0.76383 0.76716 0.77541 0.78125 0.78427 0.78890 0.79259 0.79950 0.80135 0.80604 0.81269 0.81737 0.81840 0.82058 0.83482 0.83589 0.84473 0.84779 0.84922 0.85756 0.87916 0.88237 0.89513 0.89706 0.90063 0.91120 0.91436 0.93226 0.93922 0.94477 0.94617 0.95335 0.96348 0.97319 0.97999 0.98655 0.99072 0.99840 1.00517 1.01125 1.01537 1.01715 1.03616 1.03695 1.04313 1.05751 1.05798 1.06626 1.07459 1.08548 1.09083 1.09423 1.10709 1.11204 1.11864 1.13344 1.14255 1.14820 1.16272 1.16542 1.17853 1.18836 1.19425 1.20019 1.21938 1.22490 1.23591 1.25205 1.25459 1.26318 1.26838 1.28514 1.28663 1.30095 1.31434 1.32082 1.32882 1.33231 1.33930 1.35701 1.36679 1.37698 1.38486 1.40641 1.40950 1.41715 1.42859 1.43898 1.44584 1.45242 1.46068 1.46540 1.47046 1.47934 1.49350 1.50109 1.50806 1.51104 1.51398 1.52949 1.53472 1.53775 1.54541 1.54800 1.55829 1.56188 1.56544 1.57046 1.57445 1.57745 1.58092 1.58546 1.59177 1.60300 1.60523 1.61033 1.61868 1.62128 1.62417 1.63303 1.64110 1.64612 1.65810 1.66610 1.66870 1.67091 1.68269 1.68492 1.69061 1.69887 1.70380 1.71074 1.71995 1.72137 1.72947 1.73256 1.74339 1.74527 1.75118 1.75624 1.77042 1.77388 1.78414 1.79019 1.79476 1.79663 1.80473 1.81741 1.82030 1.82288 1.82802 1.83738 1.84607 1.85337 1.86411 1.86806 1.88450 1.89657 1.89804 1.90595 1.91325 1.91789 1.93327 1.94277 1.95157 1.96263 1.97077 1.97434 1.98536 1.98919 1.99971 2.00654 2.01239 2.01273 2.01663 2.03681 2.04178 2.04767 2.05629 2.06423 2.06709 2.07421 2.08128 2.08668 2.09085 2.11043 2.11981 2.12830 2.13705 2.14617 2.15524 2.16724 2.16986 2.18099 2.19310 2.20388 2.20435 2.23015 2.23784 2.24277 2.25293 2.28016 2.29085 2.30368 2.31623 2.32452 2.34204 2.36096 2.37341 2.38217 2.39044 2.39538 2.39878 2.41582 2.43677 2.45074 2.46959 2.47215 2.48888 2.49771 2.49911 2.50903 2.51670 2.51978 2.53050 2.53671 2.54707 2.55313 2.55774 2.55914 2.57508 2.58000 2.58491 2.58879 2.59301 2.59855 2.61100 2.61917 2.62998 2.63557 2.63974 2.65557 2.66048 2.66613 2.68070 2.68514 2.68752 2.70301 2.70577 2.71583 2.71989 2.72098 2.73929 2.74315 2.75097 2.76108 2.76651 2.78376 2.78792 2.80707 2.81013 2.82015 2.82377 2.83069 2.85102 2.85512 2.86057 2.87079 2.87805 2.88500 2.88936 2.89815 2.90540 2.92816 2.93811 2.94775 2.95344 2.96071 2.97669 2.99088 2.99565 3.00288 3.01995 3.02711 3.03470 3.05529 3.06820 3.07253 3.07981 3.09388 3.10924 3.12133 3.14716 3.15235 3.15443 3.17350 3.18387 3.20918 3.22060 3.23279 3.24428 3.25198 3.26945 3.29534 3.32659 3.34278 3.35601 3.37531 3.38257 3.39657 3.42092 3.43322 3.44209 3.48317 3.50991 3.52429 3.57392 3.59576 3.61226 3.63010 3.68868 3.71761 3.78668 3.79460 3.80176 3.80821 3.81113 3.82133 3.82546 3.84050 3.84923 3.85155 3.85880 3.86631 3.88673 3.90651 3.94299 4.01661 4.01958 4.04618 4.08878 4.10599 4.17383 4.18545 4.20053 4.21568 4.29767 4.33903 4.35057 4.36816 4.39385 4.40928 4.85542 4.86802 5.00229 5.10987 5.15380 5.19660 5.27782 5.32927 5.40384 5.75090 5.83380 5.84368 8.02248 17.30991 17.48762 17.53573 23.62215 23.67118 23.76631 23.81455 23.81979 23.88145 23.91601 23.93894 23.97449 23.97960 23.98352 23.98988 23.99614 24.00026 24.00782 24.05519 24.09800 24.11533 24.15400 24.18219 35.63191 49.98415 50.02046 50.05925 189.19933 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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.250720 -0.295045 -0.066790 -0.332407 0.041137 0.148710 -0.494981 -0.417072 -0.550623 0.831062 0.018396 -0.412779 -0.269756 -0.296041 -0.163783 -0.100714 -0.472131 0.526705 -0.076430 0.350933 -0.617471 -0.346359 0.072485 -0.820780 -0.390310 0.182393 0.176651 0.166276 0.171858 0.184848 0.176941 0.274174 0.157641 0.148786 0.161599 0.171516 0.190362 0.154224 0.175930 0.166260 0.166107 0.160344 0.166795 0.165325 0.159021 0.161169 0.193452 0.153988 0.190576 0.208529 -0.00000 5.1859 5.6410 -5.6894 9.5438 -147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530 6.8801 -9.1002 2.2201 -1.2111 8.4011 -4.4530 63.8207 88.5565 -18.4590 53.0806 48.2758 -50.6302 10.5931 -10.4017 -1.6164 6.3567 -6081.5238 -4312.6951 -1297.1261 -47.0251 -24.9993 15.2675 -128.1765 33.6542 -22.6373 -1943.0496 -1223.9005 -950.0743 29.6267 20.8295 7.1808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-01-11T00:00:00.000 0 Wavefunction isofetamid CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2159802 RMSD=5.559e-09 Dipole=2.362937,-1.3062705,2.6093921 Quadrupole=4.6407122,-7.4221284,2.7814162,1.9788005,-5.9573628,-2.5555465 PG=C01 [X(C20H25N1O3S1)] 0 -0.2944241749 -3.5287264943 1.26644285 0 -3.4057370837 2.0702926105 -0.5700878436 0 2.9807081716 2.1466149026 -0.3223825686 0 -1.5900382563 -1.0908087535 -1.5267271854 0 -2.1411341512 -1.062776662 0.6792932687 0 -3.1655638672 -0.0130374716 0.5744453035 0 -2.6032766529 1.2914310927 -0.0772250073 0 -4.3627049623 -0.5218135063 -0.2461311066 0 -3.6356283038 0.3329657305 2.000044051 0 -1.14104207 1.5728821008 -0.09431702 0 -0.5330862004 2.1160878948 -1.2553217724 0 -0.3338526758 1.260943647 1.0065776153 0 -1.3813698846 -1.4737068947 -0.3716733833 0 0.8476011755 2.283304781 -1.2632929151 0 1.6449769982 1.9477883084 -0.1619730034 0 1.0418189552 1.4514975789 0.9971777401 0 -1.3087694372 2.4487508358 -2.5053515396 0 -0.2475416249 -2.3719595994 -0.0526596126 0 3.9325860617 1.6085868097 0.6409176056 0 0.9787443321 -2.3761666715 -0.6854024148 0 5.2389886221 2.3299323043 0.3599778553 0 4.0435206375 0.0972284813 0.4805457151 0 1.8764598891 -3.3171254042 -0.0907388994 0 1.374358053 -1.4970708789 -1.837019922 0 1.3381848304 -4.0072279482 0.9564830811 0 -4.069644894 -0.7460790045 -1.2714991239 0 -5.1562817025 0.2251283467 -0.2634877143 0 -4.7469047607 -1.432577837 0.2193656487 0 -2.8173521131 0.6818162062 2.6342526489 0 -4.3905405872 1.1190134041 1.9531521323 0 -4.0825806991 -0.5511010139 2.4631996394 0 -1.7956014799 -1.255088678 1.6084972301 0 -0.7776522889 0.8623943178 1.9083448967 0 1.3426979592 2.6561830919 -2.1531447222 0 1.620184321 1.1905599974 1.8717948273 0 -1.9970695729 1.6435314531 -2.7726098685 0 -1.9096341727 3.351440633 -2.370500617 0 -0.6272596639 2.6123888465 -3.3424529439 0 3.5914676732 1.8652642909 1.648482746 0 6.0081693941 1.9906899138 1.0586982585 0 5.5800275287 2.1227546421 -0.6585322912 0 5.1173105112 3.4097361671 0.4760808004 0 4.4087139825 -0.1479603971 -0.5207033849 0 3.0834136246 -0.399975627 0.630406736 0 4.7500827769 -0.3003933296 1.2144769571 0 2.8908590502 -3.4651529293 -0.4397948756 0 0.9375037912 -0.502008512 -1.7544888877 0 2.4608956437 -1.4017322429 -1.8835540648 0 1.0320346399 -1.9237326152 -2.785093301 0 1.7948464953 -4.7821428503 1.555993377 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H25NO3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2944,-3.5287,1.2664;-3.4057,2.0703,-.5701;2.9807,2.1466,-.3224;-1.59,-1.0908,-1.5267;-2.1411,-1.0628,.6793;-3.1656,-.013,.5744;-2.6033,1.2914,-.0772;-4.3627,-.5218,-.2461;-3.6356,.333,2;-1.141,1.5729,-.0943;-.5331,2.1161,-1.2553;-.3339,1.2609,1.0066;-1.3814,-1.4737,-.3717;.8476,2.2833,-1.2633;1.645,1.9478,-.162;1.0418,1.4515,.9972;-1.3088,2.4488,-2.5054;-.2475,-2.372,-.0527;3.9326,1.6086,.6409;.9787,-2.3762,-.6854;5.239,2.3299,.36;4.0435,.0972,.4805;1.8765,-3.3171,-.0907;1.3744,-1.4971,-1.837;1.3382,-4.0072,.9565;-4.0696,-.7461,-1.2715;-5.1563,.2251,-.2635;-4.7469,-1.4326,.2194;-2.8174,.6818,2.6343;-4.3905,1.119,1.9532;-4.0826,-.5511,2.4632;-1.7956,-1.2551,1.6085;-.7777,.8624,1.9083;1.3427,2.6562,-2.1531;1.6202,1.1906,1.8718;-1.9971,1.6435,-2.7726;-1.9096,3.3514,-2.3705;-.6273,2.6124,-3.3425;3.5915,1.8653,1.6485;6.0082,1.9907,1.0587;5.58,2.1228,-.6585;5.1173,3.4097,.4761;4.4087,-.148,-.5207;3.0834,-.4,.6304;4.7501,-.3004,1.2145;2.8909,-3.4652,-.4398;.9375,-.502,-1.7545;2.4609,-1.4017,-1.8836;1.032,-1.9237,-2.7851;1.7948,-4.7821,1.556; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isofetamid CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 733 A 708 A 708 1114 733 96 96 2498.2477751631 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 -0.0653991688 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.663492 0.000000 6.742430 6.391703 0.000000 3.927322 3.768884 5.729143 0.000000 3.136238 3.602263 6.126730 2.273987 0.000000 4.591555 2.389122 6.576098 2.838802 1.470511 0.000000 5.510913 1.222081 5.654408 2.966947 2.515589 1.562843 0.000000 5.280181 2.782041 7.813581 3.106664 2.466663 1.537968 2.532187 0.000000 5.158923 3.110745 7.242851 4.318528 2.434336 1.540458 2.509871 2.510894 0.000000 5.347414 2.366985 4.167734 3.057555 2.923244 2.657268 1.489173 3.845765 3.485212 0.000000 6.187098 2.953602 3.635665 3.387476 4.053854 3.848527 2.520647 4.758463 4.837634 1.418667 0.000000 4.796877 3.546462 3.679248 3.677822 2.961935 3.135021 2.515123 4.580301 3.570692 1.400296 2.426346 0.000000 2.843938 4.086241 5.668940 1.234627 1.360381 2.492397 3.037391 3.132127 3.737752 3.068613 3.793026 3.236539 0.000000 6.440768 4.314718 2.335410 4.170866 4.889012 4.975536 3.781419 6.004215 5.878141 2.413692 1.390799 2.755607 4.458524 0.000000 5.982797 5.068656 1.359942 4.643377 4.909773 5.246756 4.299494 6.496019 5.930157 2.811945 2.442887 2.398548 4.572677 1.400459 0.000000 5.163398 4.756047 2.446164 4.445232 4.068638 4.475001 3.803510 5.886311 4.912776 2.443558 2.827678 1.388838 4.037625 2.416475 1.397761 0.000000 7.140418 2.878498 4.822474 3.683110 4.813068 4.358123 2.985119 4.822328 5.494489 2.570674 1.508285 3.833405 4.465818 2.493996 3.803552 4.334454 0.000000 1.755089 5.474992 5.559844 2.369920 2.415659 3.804291 4.355516 4.516087 4.796806 4.044979 4.655159 3.785158 1.481281 4.933199 4.717393 4.169345 5.511910 0.000000 6.682132 7.451892 1.457221 6.518036 6.635340 7.281333 6.582843 8.610303 7.794376 5.126748 4.878064 4.296168 6.226074 3.687600 2.448029 2.916870 6.170631 5.813714 0.000000 2.599818 6.245636 4.959354 2.993095 3.649799 4.934256 5.162560 5.671214 5.986940 4.520825 4.773970 4.220696 2.546173 4.697002 4.406181 4.181635 5.641344 1.379912 5.134449 0.000000 8.109514 8.698489 2.366232 7.867448 8.128877 8.727658 7.922800 10.034557 9.243188 6.440831 5.997647 5.711163 7.670211 4.682037 3.651765 4.335194 7.148242 7.237408 1.518537 6.433496 0.000000 5.708148 7.777419 2.444228 6.097341 6.295639 7.210539 6.776219 8.460254 7.831588 5.421043 5.294748 4.559862 5.711703 4.246623 3.096839 3.333342 6.564469 4.979399 1.523886 4.107307 2.535478 0.000000 2.568940 7.560136 5.579022 4.362930 4.670771 6.064773 6.427053 6.838501 6.933805 5.746086 6.056564 5.200798 3.753741 5.813626 5.270481 4.961850 7.015794 2.325117 5.387543 1.430007 6.587792 4.084156 0.000000 4.067424 6.097582 4.260391 3.008152 4.345012 5.350552 5.166643 6.032905 6.570545 4.334612 4.126940 4.314009 3.121189 3.859777 3.840061 4.103330 4.818231 2.565138 4.725443 1.501846 5.865844 3.877800 2.571809 0.000000 1.729292 7.859483 6.496396 4.821444 4.566431 6.031854 6.684269 6.789296 6.683197 6.195835 6.774122 5.527373 3.946987 6.688713 6.066901 5.466916 7.789116 2.491385 6.194181 2.342082 7.465366 4.938818 1.364791 3.755776 0.000000 5.332595 2.977365 7.679582 2.516432 2.761348 2.182252 2.779923 1.089752 3.472132 3.916638 4.549671 4.813929 2.926765 5.775512 6.414427 6.008602 4.399064 4.328687 8.557890 5.337315 9.938522 8.342918 6.584879 5.524579 6.696538 0.000000 6.330069 2.561843 8.360992 4.005691 3.411547 2.172973 2.773000 1.089948 2.729028 4.238774 5.092485 5.093309 4.140979 6.425131 7.016764 6.442803 4.977329 5.557431 9.237934 6.677072 10.624526 9.230726 7.876348 6.934784 7.847246 1.772036 0.000000 5.031381 3.833023 8.533470 3.623735 2.671765 2.154487 3.478984 1.092606 2.742790 4.704618 5.702982 5.229703 3.417286 6.877831 7.240749 6.514001 5.857437 4.604422 9.206517 5.872991 10.672128 8.926371 6.893232 6.457766 6.648344 1.775567 1.774465 0.000000 5.095561 3.541449 6.671194 4.686390 2.706056 2.201563 2.787395 3.483310 1.092471 3.324020 4.733265 3.025307 3.967860 5.584578 5.416082 4.262115 5.640338 4.811338 7.098870 5.897603 8.531895 7.214691 6.741586 6.504634 6.486180 4.343043 3.751807 3.745065 0.000000 6.233075 2.870803 7.782630 4.983542 3.382714 2.164010 2.710438 2.744073 1.090854 3.867476 5.115507 4.168077 4.602404 6.256135 6.448883 5.525845 5.580660 5.777077 8.440147 6.928743 9.835261 8.622413 7.945572 7.378574 7.751774 3.738973 2.509757 3.105419 1.769170 0.000000 4.964737 4.065791 8.057741 4.735353 2.685768 2.167447 3.469441 2.723931 1.093551 4.439014 5.791391 4.411147 4.022965 6.799066 6.777971 5.693777 6.432701 4.934835 8.498698 6.233905 9.980759 8.389563 7.048664 7.011771 6.603007 3.739807 3.031533 2.500624 1.774865 1.773209 0.000000 2.745899 4.289164 6.173574 3.146248 1.009850 2.118667 3.158918 3.250747 2.461894 3.365330 4.600026 2.971437 2.034811 5.268200 5.023004 3.968662 5.556904 2.530481 6.476803 3.770383 7.993537 6.098884 4.541303 4.688154 4.221375 3.704692 4.121837 3.266708 2.418212 3.533958 2.540943 0.000000 4.464022 3.808999 4.555287 4.034191 2.660063 2.871897 2.731202 4.405724 2.908046 2.155806 3.411795 1.081196 3.319688 3.836629 3.366516 2.118430 4.720098 3.819372 4.934523 4.505633 6.383657 5.086039 5.339385 4.921990 5.394073 4.851372 4.929032 4.886155 2.172539 3.622268 3.637085 2.368515 0.000000 7.254437 5.039541 2.508870 4.799301 5.830133 5.906684 4.662907 6.803527 6.886948 3.403128 2.148570 3.839448 5.258344 1.084433 2.134938 3.386197 2.682789 5.676541 3.951172 5.254643 4.647936 4.558401 6.341832 4.165388 7.353289 6.453382 7.191493 7.709088 6.642538 7.217658 7.812231 6.268726 4.920291 0.000000 5.128727 5.656554 2.753086 5.201935 4.543908 5.102465 4.652577 6.573644 5.326864 3.411178 3.907945 2.138180 4.597912 3.408776 2.170304 1.080532 5.414908 4.459089 2.652736 4.435340 4.084055 3.000584 4.923052 4.586840 5.285293 6.782700 7.170215 7.081751 4.531213 6.011701 5.992051 4.209289 2.420465 4.292457 0.000000 6.779764 2.649070 5.570905 3.032246 4.388678 3.913103 2.785060 4.082652 5.213510 2.812655 2.160722 4.146676 3.982557 3.283215 4.491381 4.845928 1.092503 5.155885 6.842091 5.419398 7.914846 7.032980 6.841402 4.701621 7.547260 3.501305 4.276468 5.096662 5.552650 5.323218 6.048096 5.257061 4.899846 3.544467 5.904253 0.000000 7.948142 2.668548 5.437080 4.532954 5.370303 4.644328 3.159730 5.052979 5.584972 2.989150 2.159770 4.272929 5.249421 3.157399 4.413966 4.864372 1.092736 6.394705 6.799832 6.632328 7.720220 7.359240 8.000100 5.880244 8.704433 4.760580 4.975344 6.135499 5.744424 5.461923 6.581503 6.088147 5.077918 3.332910 5.926727 1.756784 0.000000 7.685441 3.962299 4.728129 4.235266 5.654476 5.355179 4.038723 5.776157 6.541279 3.448903 2.147394 4.563612 5.107875 2.570295 3.964871 4.792274 1.091775 5.984200 6.137349 5.875785 6.942668 6.538925 7.211199 4.812532 8.134073 5.236236 5.974201 6.783788 6.651663 6.666025 7.460061 6.390173 5.536784 2.301544 5.853288 1.771944 1.770699 0.000000 6.658922 7.343362 2.082425 6.757835 6.509645 7.095002 6.456176 8.518014 7.396110 5.051682 5.050439 4.023106 6.321303 4.022686 2.659584 2.663852 6.450358 5.965396 1.094273 5.501189 2.142542 2.166652 5.729163 5.326312 6.327900 8.604537 9.103230 9.080011 6.591302 8.022604 8.086631 6.225650 4.490266 4.487192 2.095484 7.129304 6.973024 6.577636 0.000000 8.380322 9.554105 3.331249 8.597256 8.710841 9.402489 8.714143 10.750362 9.830413 7.253636 6.939628 6.384081 8.285729 5.666457 4.530930 4.995913 8.151679 7.707253 2.151416 6.885233 1.093131 2.789140 6.823865 6.482428 7.602251 10.699629 11.380261 11.317900 9.060097 10.473444 10.500313 8.469722 6.931257 5.703108 4.533845 8.881627 8.735139 7.986586 2.490788 0.000000 8.375796 8.986353 2.621074 7.905099 8.458943 9.086650 8.245937 10.296686 9.757033 6.767088 6.142179 6.203974 7.840783 4.773612 3.970114 4.877222 7.139505 7.384450 2.160325 6.435279 1.093889 2.785877 6.605384 5.672709 7.627463 10.085738 10.909875 10.957035 9.134261 10.355705 10.500510 8.423132 6.971188 4.524751 4.790814 7.881077 7.780459 6.780382 3.056630 1.774719 0.000000 8.834807 8.690853 2.607314 8.321939 8.528170 8.962760 8.025013 10.288312 9.402283 6.547241 6.049650 5.883359 8.173099 4.746018 3.821191 4.551469 7.148911 7.905012 2.162148 7.207874 1.092823 3.482205 7.488329 6.590666 8.338101 10.233523 10.781252 10.991663 8.663609 9.890823 10.211507 8.416134 6.579583 4.661370 4.370658 8.017972 7.581845 6.943850 2.467411 1.773912 1.777013 0.000000 6.061599 8.123345 2.709909 6.155167 6.721413 7.654230 7.171927 8.783675 8.443749 5.826053 5.485159 5.177793 5.941791 4.375387 3.486989 4.024700 6.585693 5.181308 2.159055 4.093497 2.757700 1.093610 4.079312 3.572129 5.148221 8.532527 9.575724 9.274875 7.928323 9.227788 9.009344 6.652275 5.815452 4.464139 3.910445 7.022435 7.455809 6.398658 3.070233 3.102675 2.558734 3.762033 0.000000 4.647947 7.046452 2.720934 5.193422 5.266649 6.261196 5.974952 7.498523 6.896277 4.718413 4.792246 3.818097 4.700144 3.973028 2.865128 2.780393 6.102417 3.930720 2.180717 3.172746 3.488844 1.091547 3.238294 3.195729 4.020500 7.409675 8.311581 7.908799 6.324928 7.740606 7.398205 5.049026 4.258466 4.485349 2.492366 6.447306 6.928860 6.215066 2.534938 3.801699 3.776058 4.321395 1.773411 0.000000 5.989314 8.678838 3.388285 6.952416 6.953885 7.946677 7.633760 9.231755 8.446207 6.318817 6.312778 5.322349 6.441060 5.295678 4.073158 4.107014 7.622638 5.556372 2.154409 4.705462 2.808525 1.093612 4.366002 4.705230 5.044624 9.174220 10.029786 9.615865 7.761866 9.279620 8.924019 6.626664 5.691167 5.629608 3.528636 8.074637 8.398797 7.626646 2.494158 2.618418 3.173109 3.800677 1.774998 1.768853 0.000000 3.614045 8.384823 5.613715 5.186268 5.687242 7.044575 7.276131 7.830386 7.935588 6.461995 6.598389 5.901419 4.714068 6.156120 5.561415 5.445851 7.541728 3.345819 5.291122 2.214136 6.303678 3.855673 1.082939 2.850502 2.157368 7.518890 8.854701 7.931033 7.696155 8.930821 8.096168 5.571606 6.139984 6.542410 5.351049 7.445302 8.557938 7.598625 5.767591 6.459824 6.205174 7.284231 3.648862 3.252341 4.026044 0.000000 4.450247 5.184909 3.638794 2.605193 3.964312 4.743226 4.308917 5.510694 5.975553 3.373677 3.044049 3.513949 2.869417 2.829722 3.006348 3.376202 3.783718 2.792360 4.377568 2.158035 5.567192 3.873216 3.402144 1.089863 4.449323 5.036307 6.315539 6.088888 5.895883 6.690469 6.556871 4.398485 4.268455 3.208938 4.059652 3.775133 4.830604 3.830089 4.922166 6.311832 5.444587 6.143938 3.700929 3.209839 4.836441 3.784738 0.000000 4.694504 6.942444 3.911295 4.078488 5.278424 6.295020 6.013468 7.072265 7.433648 5.002365 4.661938 4.822170 4.129645 4.070251 3.853421 4.295732 5.424318 3.410154 4.195337 2.140529 5.164935 3.215673 2.687840 1.091705 4.014337 6.591847 7.955670 7.508369 7.253389 8.247221 7.901577 5.507603 5.476583 4.217786 4.639981 5.471518 6.475438 5.270508 4.942342 5.722633 4.863298 5.981191 2.687620 2.776877 4.006385 2.554802 1.773946 0.000000 4.555265 6.368069 5.141012 3.025312 4.776214 5.705882 5.557456 6.124943 7.055303 4.918217 4.594557 5.136592 3.442621 4.477617 4.716475 5.069305 4.967518 3.050314 5.712095 2.148543 6.758964 4.880341 3.148673 1.094563 4.293492 5.450227 7.019356 6.531780 7.139746 7.817518 7.455735 5.267471 5.750290 4.633735 5.633058 4.679851 6.054152 4.862130 6.368971 7.406710 6.448299 7.467973 4.436529 4.265634 5.696988 3.366249 1.758517 1.768305 0.000000 2.453557 8.861273 7.276142 5.881034 5.485821 6.950789 7.674581 7.701526 7.473391 7.192309 7.804380 6.430561 4.974937 7.665911 6.947362 6.303777 8.855099 3.545151 6.800641 3.388008 7.992132 5.479178 2.205598 4.741418 1.080947 7.660077 8.757937 7.469985 7.231173 8.558060 7.298554 5.033308 6.213107 8.324112 5.983596 8.625817 9.761952 9.194589 6.886539 7.991912 8.179812 8.905721 5.711446 4.660526 5.379232 2.630376 5.478492 4.868396 5.253325 0.000000 C20H25NO3S 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 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9464,3.5341,-.5851;-2.926,-2.7994,.0237;3.3572,-1.6313,-.0769;-1.7235,.3887,1.6345;-2.2892,.7001,-.5459;-3.0967,-.5218,-.6772;-2.2908,-1.8019,-.2845;-4.357,-.42,.1984;-3.5126,-.6572,-2.1543;-.8016,-1.8031,-.2877;-.0869,-2.4443,.7566;-.0822,-1.1322,-1.2843;-1.606,1.0269,.5842;1.3006,-2.3491,.7652;2.0059,-1.6573,-.2274;1.3047,-1.0607,-1.2792;-.7695,-3.1591,1.896;-.6654,2.1663,.4782;4.1781,-.7435,-.8902;.5467,2.2727,1.1292;5.6004,-1.2497,-.7263;4.0054,.6989,-.4297;1.2436,3.4643,.7559;1.1158,1.2707,2.0923;.5713,4.237,-.1461;-4.0975,-.3546,1.2548;-4.9959,-1.29,.0473;-4.9116,.4774,-.0859;-2.652,-.7132,-2.8249;-4.1058,-1.5636,-2.2833;-4.1238,.2023,-2.4432;-1.9984,1.1354,-1.4095;-.6051,-.6514,-2.0994;1.8688,-2.7933,1.575;1.812,-.5268,-2.0699;-1.5931,-2.5665,2.3011;-1.1919,-4.1125,1.5695;-.0581,-3.3567,2.7004;3.8777,-.8525,-1.9368;6.2827,-.64,-1.3244;5.9101,-1.1904,.3211;5.6821,-2.2878,-1.0579;4.3315,.8026,.609;2.9671,1.0279,-.5013;4.6148,1.36,-1.0522;2.2168,3.7262,1.1523;.8725,.2485,1.8027;2.2014,1.3725,2.1456;.7122,1.4276,3.0975;.8662,5.1875,-.568; 0.2493006 0.1884095 0.1289744 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= 708 RedAO= T EigKep= 1.03D-06 NBF= 708 NBsUse= 704 1.00D-06 EigRej= 9.29D-07 NBFU= 704 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= 730 730 730 730 730 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.21598024749 -1456.21598024758 -0.000000000095 -1456.21598025 2 1.451001407285e+03 -8.407416481546e+03 3.002016145446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245632401 LenY= 4245094379 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 3.8668 320.64 0.0120 0.000 93 97 -0.24715 93 98 0.13642 94 97 0.39328 94 98 -0.19899 95 97 -0.29585 95 98 0.13656 96 97 -0.27752 -1456.07387919 2 Singlet-A 4.1430 299.26 0.0980 0.000 94 97 0.21103 94 98 -0.10582 96 97 0.62046 96 98 0.18363 3 Singlet-A 4.3397 285.70 0.1344 0.000 94 97 -0.14708 96 97 -0.10943 96 98 0.65846 4 Singlet-A 4.4825 276.60 0.0992 0.000 93 97 0.16313 94 97 0.41021 95 97 0.45387 95 98 -0.13211 96 97 -0.10182 96 99 0.18762 5 Singlet-A 4.6166 268.56 0.1485 0.000 91 98 0.10205 93 97 -0.39566 93 98 0.12482 94 97 -0.10442 95 97 0.40854 95 98 0.23564 96 99 -0.19237 6 Singlet-A 4.6918 264.25 0.0822 0.000 92 97 -0.11851 93 97 0.28455 94 97 -0.11935 94 98 -0.23821 95 98 0.55301 7 Singlet-A 4.7521 260.90 0.0014 0.000 91 97 0.26245 91 98 0.19530 94 97 0.20239 94 98 0.50391 95 97 -0.13021 95 98 0.21480 8 Singlet-A 4.8955 253.26 0.0118 0.000 91 97 -0.25996 91 98 -0.26072 92 97 0.22448 93 97 0.24006 93 98 0.36566 94 97 0.13015 94 98 0.22411 95 98 0.10650 96 99 -0.13942 9 Singlet-A 4.9722 249.36 0.0455 0.000 91 97 0.15287 91 98 0.15736 92 97 0.59113 92 98 0.19914 93 98 -0.13760 94 98 -0.12994 10 Singlet-A 5.1240 241.97 0.0597 0.000 91 97 -0.10176 91 98 -0.16730 92 98 0.55847 93 97 -0.22717 94 98 0.13355 96 99 0.19292 PT63704.600S 2022-01-11T21:35:00.000 -88.88622 -19.15503 -19.11991 -19.10122 -14.34481 -10.29049 -10.26954 -10.24256 -10.23427 -10.23082 -10.20869 -10.20827 -10.19714 -10.19463 -10.18503 -10.18176 -10.18059 -10.17405 -10.16901 -10.16892 -10.16061 -10.15768 -10.15757 -10.15621 -10.15525 -7.97232 -5.93521 -5.93146 -5.92833 -1.06807 -1.05636 -1.05002 -0.93974 -0.89226 -0.86688 -0.80248 -0.79743 -0.77669 -0.77366 -0.75029 -0.74271 -0.69589 -0.69490 -0.69228 -0.68284 -0.65208 -0.63421 -0.61929 -0.61083 -0.58208 -0.56802 -0.55772 -0.54316 -0.53014 -0.51591 -0.50205 -0.49258 -0.47028 -0.46569 -0.46158 -0.45827 -0.44665 -0.44161 -0.43769 -0.42987 -0.42373 -0.42045 -0.41695 -0.41290 -0.40873 -0.40543 -0.39509 -0.39248 -0.38955 -0.38808 -0.38511 -0.38163 -0.37777 -0.37586 -0.36967 -0.36931 -0.36628 -0.36496 -0.35518 -0.35143 -0.34819 -0.34654 -0.32583 -0.31609 -0.29234 -0.27766 -0.25988 -0.25858 -0.24879 -0.24280 -0.22976 -0.05690 -0.04959 -0.01544 -0.00128 0.00298 0.01152 0.01313 0.01596 0.01856 0.01898 0.02776 0.03089 0.03170 0.03811 0.03979 0.04645 0.04872 0.04941 0.05250 0.05440 0.05725 0.06107 0.06598 0.06789 0.07167 0.07188 0.07500 0.07971 0.08441 0.08586 0.08977 0.09271 0.09493 0.09868 0.10231 0.10666 0.10968 0.11223 0.11449 0.11665 0.12129 0.12251 0.12424 0.12729 0.13060 0.13386 0.13519 0.14038 0.14165 0.14551 0.14783 0.15019 0.15295 0.15361 0.15782 0.15960 0.16398 0.16719 0.16808 0.16991 0.17361 0.17741 0.17811 0.18153 0.18264 0.18581 0.18841 0.19043 0.19276 0.19819 0.19926 0.20058 0.20324 0.20626 0.20989 0.21298 0.21444 0.21673 0.21812 0.21941 0.22276 0.22604 0.22773 0.22983 0.23262 0.23414 0.23704 0.23894 0.24114 0.24356 0.24648 0.24919 0.25248 0.25534 0.25917 0.26217 0.26262 0.26510 0.26871 0.27202 0.27387 0.27886 0.27941 0.28189 0.28542 0.28744 0.28820 0.29020 0.29472 0.30005 0.30223 0.30540 0.30932 0.31032 0.31266 0.31647 0.31952 0.32403 0.32542 0.32827 0.33028 0.33437 0.33621 0.33987 0.34214 0.34713 0.35107 0.35189 0.35898 0.36575 0.36637 0.36992 0.37247 0.37862 0.38033 0.38538 0.38677 0.38968 0.39471 0.39739 0.39957 0.40537 0.41802 0.42099 0.42518 0.42684 0.43869 0.44427 0.44926 0.45352 0.45859 0.46563 0.47238 0.47619 0.47907 0.48567 0.49604 0.50698 0.50854 0.51632 0.51719 0.52568 0.53232 0.53533 0.54084 0.54319 0.54813 0.55887 0.56193 0.56364 0.56891 0.57839 0.58226 0.58625 0.58946 0.59759 0.60149 0.60328 0.61034 0.61593 0.62061 0.62323 0.62738 0.63638 0.63972 0.64915 0.65106 0.65648 0.65751 0.66200 0.66549 0.67030 0.67466 0.67717 0.68427 0.68606 0.68930 0.69214 0.69374 0.69992 0.70549 0.71330 0.71492 0.71926 0.72104 0.72501 0.73128 0.73549 0.73907 0.74247 0.74707 0.75188 0.75469 0.75607 0.75937 0.76383 0.76716 0.77541 0.78125 0.78427 0.78890 0.79259 0.79950 0.80135 0.80604 0.81269 0.81737 0.81840 0.82058 0.83482 0.83589 0.84473 0.84779 0.84922 0.85756 0.87916 0.88237 0.89513 0.89706 0.90063 0.91120 0.91436 0.93226 0.93922 0.94477 0.94617 0.95335 0.96348 0.97319 0.97999 0.98655 0.99072 0.99840 1.00517 1.01125 1.01537 1.01715 1.03616 1.03695 1.04313 1.05751 1.05798 1.06626 1.07459 1.08548 1.09083 1.09423 1.10709 1.11204 1.11864 1.13344 1.14255 1.14820 1.16272 1.16542 1.17853 1.18836 1.19425 1.20019 1.21938 1.22490 1.23591 1.25205 1.25459 1.26318 1.26838 1.28514 1.28663 1.30095 1.31434 1.32082 1.32882 1.33231 1.33930 1.35701 1.36679 1.37698 1.38486 1.40641 1.40950 1.41715 1.42859 1.43898 1.44584 1.45242 1.46068 1.46540 1.47046 1.47934 1.49350 1.50109 1.50806 1.51104 1.51398 1.52949 1.53472 1.53775 1.54541 1.54800 1.55829 1.56188 1.56544 1.57046 1.57445 1.57745 1.58092 1.58546 1.59177 1.60300 1.60523 1.61033 1.61868 1.62128 1.62417 1.63303 1.64110 1.64612 1.65810 1.66610 1.66870 1.67091 1.68269 1.68492 1.69061 1.69887 1.70380 1.71074 1.71995 1.72137 1.72947 1.73256 1.74339 1.74527 1.75118 1.75624 1.77042 1.77388 1.78414 1.79019 1.79476 1.79663 1.80473 1.81741 1.82030 1.82288 1.82802 1.83738 1.84607 1.85337 1.86411 1.86806 1.88450 1.89657 1.89804 1.90595 1.91325 1.91789 1.93327 1.94277 1.95157 1.96263 1.97077 1.97434 1.98536 1.98919 1.99971 2.00654 2.01239 2.01273 2.01663 2.03681 2.04178 2.04767 2.05629 2.06423 2.06709 2.07421 2.08128 2.08668 2.09085 2.11043 2.11981 2.12830 2.13705 2.14617 2.15524 2.16724 2.16986 2.18099 2.19310 2.20388 2.20435 2.23015 2.23784 2.24277 2.25293 2.28016 2.29085 2.30368 2.31623 2.32452 2.34204 2.36096 2.37341 2.38217 2.39044 2.39538 2.39878 2.41582 2.43677 2.45074 2.46959 2.47215 2.48888 2.49771 2.49911 2.50903 2.51670 2.51978 2.53050 2.53671 2.54707 2.55313 2.55774 2.55914 2.57508 2.58000 2.58491 2.58879 2.59301 2.59855 2.61100 2.61917 2.62998 2.63557 2.63974 2.65557 2.66048 2.66613 2.68070 2.68514 2.68752 2.70301 2.70577 2.71583 2.71989 2.72098 2.73929 2.74315 2.75097 2.76108 2.76651 2.78376 2.78792 2.80707 2.81013 2.82015 2.82377 2.83069 2.85102 2.85512 2.86057 2.87079 2.87805 2.88500 2.88936 2.89815 2.90540 2.92816 2.93811 2.94775 2.95344 2.96071 2.97669 2.99088 2.99565 3.00288 3.01995 3.02711 3.03470 3.05529 3.06820 3.07253 3.07981 3.09388 3.10924 3.12133 3.14716 3.15235 3.15443 3.17350 3.18387 3.20918 3.22060 3.23279 3.24428 3.25198 3.26945 3.29534 3.32659 3.34278 3.35601 3.37531 3.38257 3.39657 3.42092 3.43322 3.44209 3.48317 3.50991 3.52429 3.57392 3.59576 3.61226 3.63010 3.68868 3.71761 3.78668 3.79460 3.80176 3.80821 3.81113 3.82133 3.82546 3.84050 3.84923 3.85155 3.85880 3.86631 3.88673 3.90651 3.94299 4.01661 4.01958 4.04618 4.08878 4.10599 4.17383 4.18545 4.20053 4.21568 4.29767 4.33903 4.35057 4.36816 4.39385 4.40928 4.85542 4.86802 5.00229 5.10987 5.15380 5.19660 5.27782 5.32927 5.40384 5.75090 5.83380 5.84368 8.02248 17.30991 17.48762 17.53573 23.62215 23.67118 23.76631 23.81455 23.81979 23.88145 23.91601 23.93894 23.97449 23.97960 23.98352 23.98988 23.99614 24.00026 24.00782 24.05519 24.09800 24.11533 24.15400 24.18219 35.63191 49.98415 50.02046 50.05925 189.19933 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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.250720 -0.295045 -0.066789 -0.332407 0.041137 0.148710 -0.494981 -0.417072 -0.550623 0.831062 0.018396 -0.412779 -0.269756 -0.296041 -0.163783 -0.100714 -0.472131 0.526705 -0.076430 0.350933 -0.617471 -0.346359 0.072485 -0.820780 -0.390310 0.182393 0.176651 0.166276 0.171858 0.184848 0.176941 0.274174 0.157641 0.148786 0.161599 0.171516 0.190362 0.154224 0.175930 0.166260 0.166107 0.160344 0.166795 0.165325 0.159021 0.161169 0.193452 0.153988 0.190576 0.208529 -0.00000 5.1859 5.6410 -5.6894 9.5438 -147.9160 -163.8964 -152.5760 -1.2111 8.4011 -4.4530 6.8801 -9.1002 2.2201 -1.2111 8.4011 -4.4530 63.8207 88.5565 -18.4590 53.0806 48.2758 -50.6302 10.5931 -10.4016 -1.6164 6.3567 -6081.5238 -4312.6950 -1297.1261 -47.0251 -24.9993 15.2675 -128.1765 33.6542 -22.6373 -1943.0496 -1223.9005 -950.0743 29.6267 20.8295 7.1808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-01-11T00:00:00.000 0 Electronic spectrum isofetamid CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2159802 RMSD=1.684e-09 PG=C01 [X(C20H25N1O3S1)] 0 -0.2944241749 -3.5287264943 1.26644285 0 -3.4057370837 2.0702926105 -0.5700878436 0 2.9807081716 2.1466149026 -0.3223825686 0 -1.5900382563 -1.0908087535 -1.5267271854 0 -2.1411341512 -1.062776662 0.6792932687 0 -3.1655638672 -0.0130374716 0.5744453035 0 -2.6032766529 1.2914310927 -0.0772250073 0 -4.3627049623 -0.5218135063 -0.2461311066 0 -3.6356283038 0.3329657305 2.000044051 0 -1.14104207 1.5728821008 -0.09431702 0 -0.5330862004 2.1160878948 -1.2553217724 0 -0.3338526758 1.260943647 1.0065776153 0 -1.3813698846 -1.4737068947 -0.3716733833 0 0.8476011755 2.283304781 -1.2632929151 0 1.6449769982 1.9477883084 -0.1619730034 0 1.0418189552 1.4514975789 0.9971777401 0 -1.3087694372 2.4487508358 -2.5053515396 0 -0.2475416249 -2.3719595994 -0.0526596126 0 3.9325860617 1.6085868097 0.6409176056 0 0.9787443321 -2.3761666715 -0.6854024148 0 5.2389886221 2.3299323043 0.3599778553 0 4.0435206375 0.0972284813 0.4805457151 0 1.8764598891 -3.3171254042 -0.0907388994 0 1.374358053 -1.4970708789 -1.837019922 0 1.3381848304 -4.0072279482 0.9564830811 0 -4.069644894 -0.7460790045 -1.2714991239 0 -5.1562817025 0.2251283467 -0.2634877143 0 -4.7469047607 -1.432577837 0.2193656487 0 -2.8173521131 0.6818162062 2.6342526489 0 -4.3905405872 1.1190134041 1.9531521323 0 -4.0825806991 -0.5511010139 2.4631996394 0 -1.7956014799 -1.255088678 1.6084972301 0 -0.7776522889 0.8623943178 1.9083448967 0 1.3426979592 2.6561830919 -2.1531447222 0 1.620184321 1.1905599974 1.8717948273 0 -1.9970695729 1.6435314531 -2.7726098685 0 -1.9096341727 3.351440633 -2.370500617 0 -0.6272596639 2.6123888465 -3.3424529439 0 3.5914676732 1.8652642909 1.648482746 0 6.0081693941 1.9906899138 1.0586982585 0 5.5800275287 2.1227546421 -0.6585322912 0 5.1173105112 3.4097361671 0.4760808004 0 4.4087139825 -0.1479603971 -0.5207033849 0 3.0834136246 -0.399975627 0.630406736 0 4.7500827769 -0.3003933296 1.2144769571 0 2.8908590502 -3.4651529293 -0.4397948756 0 0.9375037912 -0.502008512 -1.7544888877 0 2.4608956437 -1.4017322429 -1.8835540648 0 1.0320346399 -1.9237326152 -2.785093301 0 1.7948464953 -4.7821428503 1.555993377 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C20H25NO3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2944,-3.5287,1.2664;-3.4057,2.0703,-.5701;2.9807,2.1466,-.3224;-1.59,-1.0908,-1.5267;-2.1411,-1.0628,.6793;-3.1656,-.013,.5744;-2.6033,1.2914,-.0772;-4.3627,-.5218,-.2461;-3.6356,.333,2;-1.141,1.5729,-.0943;-.5331,2.1161,-1.2553;-.3339,1.2609,1.0066;-1.3814,-1.4737,-.3717;.8476,2.2833,-1.2633;1.645,1.9478,-.162;1.0418,1.4515,.9972;-1.3088,2.4488,-2.5054;-.2475,-2.372,-.0527;3.9326,1.6086,.6409;.9787,-2.3762,-.6854;5.239,2.3299,.36;4.0435,.0972,.4805;1.8765,-3.3171,-.0907;1.3744,-1.4971,-1.837;1.3382,-4.0072,.9565;-4.0696,-.7461,-1.2715;-5.1563,.2251,-.2635;-4.7469,-1.4326,.2194;-2.8174,.6818,2.6343;-4.3905,1.119,1.9532;-4.0826,-.5511,2.4632;-1.7956,-1.2551,1.6085;-.7777,.8624,1.9083;1.3427,2.6562,-2.1531;1.6202,1.1906,1.8718;-1.9971,1.6435,-2.7726;-1.9096,3.3514,-2.3705;-.6273,2.6124,-3.3425;3.5915,1.8653,1.6485;6.0082,1.9907,1.0587;5.58,2.1228,-.6585;5.1173,3.4097,.4761;4.4087,-.148,-.5207;3.0834,-.4,.6304;4.7501,-.3004,1.2145;2.8909,-3.4652,-.4398;.9375,-.502,-1.7545;2.4609,-1.4017,-1.8836;1.032,-1.9237,-2.7851;1.7948,-4.7821,1.556; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isofetamid/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isofetamid CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1358 A 1208 A 1208 1739 1358 96 96 2498.2477751631 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 -0.0653991688 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.663492 0.000000 6.742430 6.391703 0.000000 3.927322 3.768884 5.729143 0.000000 3.136238 3.602263 6.126730 2.273987 0.000000 4.591555 2.389122 6.576098 2.838802 1.470511 0.000000 5.510913 1.222081 5.654408 2.966947 2.515589 1.562843 0.000000 5.280181 2.782041 7.813581 3.106664 2.466663 1.537968 2.532187 0.000000 5.158923 3.110745 7.242851 4.318528 2.434336 1.540458 2.509871 2.510894 0.000000 5.347414 2.366985 4.167734 3.057555 2.923244 2.657268 1.489173 3.845765 3.485212 0.000000 6.187098 2.953602 3.635665 3.387476 4.053854 3.848527 2.520647 4.758463 4.837634 1.418667 0.000000 4.796877 3.546462 3.679248 3.677822 2.961935 3.135021 2.515123 4.580301 3.570692 1.400296 2.426346 0.000000 2.843938 4.086241 5.668940 1.234627 1.360381 2.492397 3.037391 3.132127 3.737752 3.068613 3.793026 3.236539 0.000000 6.440768 4.314718 2.335410 4.170866 4.889012 4.975536 3.781419 6.004215 5.878141 2.413692 1.390799 2.755607 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;5;2;3;4;1;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/rA:50nS0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9464,3.5341,-.5851;-2.926,-2.7994,.0237;3.3572,-1.6313,-.0769;-1.7235,.3887,1.6345;-2.2892,.7001,-.5459;-3.0967,-.5218,-.6772;-2.2908,-1.8019,-.2845;-4.357,-.42,.1984;-3.5126,-.6572,-2.1543;-.8016,-1.8031,-.2877;-.0869,-2.4443,.7566;-.0822,-1.1322,-1.2843;-1.606,1.0269,.5842;1.3006,-2.3491,.7652;2.0059,-1.6573,-.2274;1.3047,-1.0607,-1.2792;-.7695,-3.1591,1.896;-.6654,2.1663,.4782;4.1781,-.7435,-.8902;.5467,2.2727,1.1292;5.6004,-1.2497,-.7263;4.0054,.6989,-.4297;1.2436,3.4643,.7559;1.1158,1.2707,2.0923;.5713,4.237,-.1461;-4.0975,-.3546,1.2548;-4.9959,-1.29,.0473;-4.9116,.4774,-.0859;-2.652,-.7132,-2.8249;-4.1058,-1.5636,-2.2833;-4.1238,.2023,-2.4432;-1.9984,1.1354,-1.4095;-.6051,-.6514,-2.0994;1.8688,-2.7933,1.575;1.812,-.5268,-2.0699;-1.5931,-2.5665,2.3011;-1.1919,-4.1125,1.5695;-.0581,-3.3567,2.7004;3.8777,-.8525,-1.9368;6.2827,-.64,-1.3244;5.9101,-1.1904,.3211;5.6821,-2.2878,-1.0579;4.3315,.8026,.609;2.9671,1.0279,-.5013;4.6148,1.36,-1.0522;2.2168,3.7262,1.1523;.8725,.2485,1.8027;2.2014,1.3725,2.1456;.7122,1.4276,3.0975;.8662,5.1875,-.568; 0.2493006 0.1884095 0.1289744 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= 1208 RedAO= T EigKep= 1.27D-06 NBF= 1208 NBsUse= 1201 1.00D-06 EigRej= 8.01D-07 NBFU= 1201 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= 1343 1343 1343 1343 1343 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1456.22291411626 -1456.29468642043 -0.071772304172 -1456.29468038603 0.000006034407 -1456.29505422406 -0.000373838028 -1456.29509813518 -0.000043911128 -1456.29510398915 -0.000005853967 -1456.29510457792 -0.000000588775 -1456.29510462487 -0.000000046940 -1456.29510462785 -0.000000002985 -1456.29510462828 -0.000000000431 -1456.29510462810 0.000000000184 -1456.29510462825 -0.000000000150 -1456.29510463 12 1.450678251484e+03 -8.407535558726e+03 3.002379254046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999301 LenY= 4241153779 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. PT63915.600S 2022-01-11T22:19:47.000 -88.88422 -19.15456 -19.11846 -19.09982 -14.34315 -10.28707 -10.26673 -10.24027 -10.23240 -10.22905 -10.20660 -10.20590 -10.19576 -10.19309 -10.18314 -10.17979 -10.17915 -10.17205 -10.16749 -10.16712 -10.15920 -10.15631 -10.15605 -10.15484 -10.15379 -7.96873 -5.93138 -5.92793 -5.92549 -1.06498 -1.05240 -1.04605 -0.93710 -0.88817 -0.86461 -0.80061 -0.79570 -0.77496 -0.77116 -0.74850 -0.74023 -0.69485 -0.69376 -0.69140 -0.68098 -0.65037 -0.63210 -0.61757 -0.60904 -0.57991 -0.56644 -0.55574 -0.54143 -0.52848 -0.51400 -0.50023 -0.49080 -0.46886 -0.46425 -0.46053 -0.45697 -0.44576 -0.44039 -0.43661 -0.42835 -0.42290 -0.41879 -0.41585 -0.41189 -0.40800 -0.40433 -0.39406 -0.39186 -0.38904 -0.38685 -0.38399 -0.38071 -0.37712 -0.37510 -0.36892 -0.36837 -0.36520 -0.36401 -0.35459 -0.35004 -0.34690 -0.34538 -0.32506 -0.31550 -0.29170 -0.27659 -0.25888 -0.25795 -0.24809 -0.24237 -0.22921 -0.05615 -0.04911 -0.01548 -0.00292 0.00083 0.01091 0.01216 0.01466 0.01737 0.01792 0.02632 0.02959 0.03019 0.03606 0.03822 0.04540 0.04643 0.04797 0.05088 0.05238 0.05551 0.05917 0.06414 0.06684 0.06963 0.07051 0.07410 0.07790 0.08270 0.08371 0.08722 0.09132 0.09336 0.09756 0.10050 0.10462 0.10768 0.10976 0.11168 0.11437 0.11877 0.11992 0.12318 0.12476 0.12815 0.13182 0.13400 0.13831 0.14002 0.14174 0.14505 0.14798 0.14955 0.15144 0.15609 0.15762 0.16087 0.16389 0.16528 0.16644 0.16961 0.17350 0.17665 0.17713 0.17929 0.18003 0.18562 0.18627 0.18904 0.19244 0.19320 0.19680 0.19835 0.20250 0.20493 0.20757 0.21022 0.21244 0.21353 0.21477 0.21594 0.22034 0.22220 0.22347 0.22650 0.22723 0.22974 0.23250 0.23463 0.23813 0.23963 0.24125 0.24281 0.24646 0.24829 0.25222 0.25328 0.25786 0.25910 0.26183 0.26608 0.26904 0.27111 0.27267 0.27494 0.27627 0.27796 0.28225 0.28364 0.28901 0.29128 0.29269 0.29613 0.29708 0.30133 0.30326 0.30397 0.30743 0.30861 0.31354 0.31819 0.32091 0.32241 0.32403 0.32679 0.33021 0.33356 0.33712 0.34198 0.34316 0.34486 0.34760 0.34884 0.35157 0.35689 0.35773 0.35835 0.36419 0.37019 0.37143 0.37561 0.37818 0.37942 0.38583 0.39146 0.39325 0.39622 0.39750 0.40136 0.40319 0.40497 0.40879 0.41142 0.41588 0.42210 0.42377 0.42720 0.42889 0.43246 0.43763 0.43913 0.44373 0.44678 0.44998 0.45137 0.45624 0.45969 0.46187 0.46941 0.47415 0.47686 0.47880 0.48197 0.48239 0.48863 0.49152 0.49393 0.49603 0.50279 0.50507 0.50762 0.51170 0.51733 0.52111 0.52661 0.52945 0.53535 0.53865 0.53984 0.54172 0.54668 0.55289 0.55393 0.55790 0.56013 0.56326 0.56655 0.56735 0.57110 0.57555 0.57927 0.58188 0.58402 0.58629 0.58966 0.59369 0.59574 0.60078 0.60463 0.60548 0.60863 0.61435 0.61626 0.62035 0.62352 0.62685 0.62832 0.63138 0.63490 0.63635 0.64022 0.64204 0.64625 0.65026 0.65428 0.65578 0.66098 0.66160 0.66459 0.66994 0.67144 0.67415 0.67644 0.68204 0.68400 0.68664 0.69155 0.69825 0.70039 0.70434 0.70870 0.71314 0.71486 0.71979 0.72204 0.72352 0.72510 0.73158 0.73600 0.73815 0.74058 0.74203 0.74532 0.75191 0.75712 0.75866 0.76463 0.77030 0.77296 0.77584 0.77901 0.78492 0.78873 0.79144 0.79325 0.80420 0.80621 0.81096 0.81189 0.81667 0.81867 0.82438 0.82902 0.83349 0.83895 0.84114 0.84728 0.85219 0.85787 0.86553 0.86618 0.87074 0.87450 0.87712 0.88249 0.88771 0.88997 0.89340 0.90235 0.91213 0.91364 0.91908 0.92395 0.92935 0.93009 0.93440 0.93761 0.94246 0.94776 0.95080 0.95558 0.96169 0.97331 0.97677 0.98416 0.98614 0.98990 0.99414 0.99586 0.99881 1.00578 1.01238 1.01782 1.02159 1.02653 1.03122 1.03447 1.03695 1.03838 1.04721 1.05298 1.05515 1.05922 1.06262 1.07129 1.07181 1.08024 1.08451 1.09166 1.09414 1.09986 1.10064 1.10481 1.10901 1.11230 1.11813 1.12143 1.12374 1.12934 1.13389 1.13532 1.14087 1.14864 1.15050 1.15198 1.15390 1.16337 1.16625 1.16730 1.16998 1.17880 1.18053 1.18393 1.18774 1.19311 1.19808 1.20606 1.21045 1.21113 1.21561 1.21956 1.22263 1.22592 1.22710 1.23354 1.23650 1.24147 1.24549 1.24898 1.25392 1.25796 1.26295 1.26363 1.26644 1.27167 1.27568 1.27857 1.28347 1.29104 1.29606 1.30077 1.30350 1.30621 1.31490 1.31785 1.31855 1.32260 1.32693 1.33226 1.33754 1.34089 1.34624 1.35161 1.35669 1.35788 1.36124 1.36518 1.36922 1.37344 1.37523 1.38560 1.38992 1.39372 1.39424 1.39929 1.40437 1.41018 1.41208 1.41375 1.41772 1.42453 1.42716 1.43459 1.43627 1.44039 1.44254 1.44835 1.45036 1.45669 1.46246 1.46682 1.47031 1.47696 1.48089 1.48187 1.48349 1.48999 1.49720 1.50524 1.50661 1.51479 1.51906 1.52192 1.52526 1.53000 1.53685 1.54456 1.54817 1.55187 1.55540 1.55849 1.55971 1.56639 1.57128 1.57403 1.57902 1.58427 1.59017 1.59790 1.60195 1.60406 1.61122 1.61406 1.61880 1.62227 1.63577 1.63665 1.63786 1.64512 1.64948 1.66141 1.66332 1.66911 1.67900 1.68271 1.69208 1.69480 1.70231 1.71075 1.71521 1.72878 1.73509 1.73577 1.74290 1.75192 1.76517 1.77107 1.77588 1.77871 1.79165 1.79442 1.80007 1.80385 1.81924 1.82103 1.83235 1.84071 1.85016 1.85196 1.85854 1.86269 1.87013 1.87808 1.88225 1.88825 1.89660 1.90476 1.91592 1.91773 1.92150 1.92668 1.93660 1.94354 1.94803 1.95663 1.96288 1.96642 1.97629 1.98047 1.99041 1.99713 2.00560 2.00753 2.01331 2.02170 2.03028 2.04247 2.04995 2.05161 2.06043 2.06662 2.06927 2.07599 2.08105 2.08527 2.09403 2.09945 2.10680 2.11485 2.11784 2.12238 2.12808 2.13520 2.14118 2.14824 2.15246 2.15663 2.16332 2.16823 2.17136 2.17963 2.18266 2.19262 2.21661 2.22117 2.22722 2.23613 2.25328 2.26003 2.26327 2.27128 2.27711 2.28073 2.29682 2.30092 2.31834 2.32596 2.33127 2.34235 2.35424 2.36034 2.36293 2.39158 2.40114 2.40924 2.41410 2.42130 2.43418 2.44396 2.45487 2.45914 2.46829 2.48174 2.49262 2.49679 2.51122 2.52076 2.52493 2.53281 2.53907 2.54915 2.57018 2.58338 2.59765 2.60481 2.62742 2.64863 2.66715 2.67446 2.68459 2.69036 2.71351 2.72694 2.74709 2.75332 2.76510 2.77267 2.78437 2.79679 2.79777 2.80716 2.81533 2.82478 2.83146 2.83674 2.84327 2.84838 2.85610 2.85842 2.87166 2.87988 2.88407 2.89171 2.89937 2.90917 2.91434 2.92182 2.92479 2.93566 2.94098 2.94777 2.95700 2.96176 2.96443 2.96669 2.96805 2.97971 2.98281 2.99099 2.99611 2.99896 3.00190 3.00499 3.00932 3.01711 3.02237 3.02652 3.02913 3.03543 3.04331 3.04676 3.05212 3.06341 3.06789 3.07718 3.08244 3.08977 3.09272 3.10313 3.11289 3.11484 3.11913 3.13360 3.13564 3.14599 3.14784 3.16213 3.17052 3.17287 3.17663 3.18869 3.19445 3.20259 3.20376 3.21676 3.21964 3.22208 3.23042 3.23806 3.24279 3.24779 3.25098 3.25321 3.25895 3.26212 3.26750 3.27290 3.27578 3.28235 3.28440 3.29353 3.29703 3.29996 3.30520 3.31704 3.31885 3.32813 3.33163 3.33650 3.34548 3.35846 3.36215 3.37210 3.37317 3.38198 3.38789 3.39224 3.39963 3.41074 3.41385 3.41434 3.41929 3.42926 3.43029 3.44299 3.45110 3.46129 3.46669 3.47418 3.48372 3.48853 3.49075 3.50708 3.51872 3.52092 3.52408 3.53559 3.54386 3.55144 3.55949 3.56554 3.57848 3.58915 3.59943 3.60252 3.60469 3.60678 3.61502 3.62592 3.63266 3.64827 3.65878 3.66756 3.67582 3.67818 3.68496 3.69303 3.70342 3.70759 3.72038 3.72894 3.74187 3.74760 3.76442 3.76537 3.77339 3.78298 3.78651 3.79779 3.81516 3.81862 3.82217 3.82815 3.84581 3.85563 3.85600 3.86978 3.87739 3.88246 3.89246 3.89725 3.90751 3.92709 3.93706 3.93947 3.95836 3.96212 3.96539 3.96975 3.97395 3.98360 4.00138 4.01626 4.02198 4.02531 4.03522 4.04754 4.05024 4.06469 4.08221 4.09427 4.09638 4.11921 4.13069 4.14052 4.15794 4.16063 4.16906 4.18756 4.20175 4.20977 4.21382 4.23035 4.24483 4.25031 4.25991 4.26680 4.27720 4.28659 4.29157 4.29591 4.31339 4.31709 4.32499 4.32971 4.34019 4.35005 4.35221 4.35839 4.36344 4.36645 4.36915 4.37487 4.38518 4.38992 4.39520 4.39675 4.40161 4.40497 4.41428 4.41766 4.42737 4.43080 4.44153 4.44576 4.45213 4.46256 4.47250 4.47465 4.49011 4.49703 4.50333 4.50677 4.51586 4.53239 4.53743 4.54292 4.54791 4.55674 4.56347 4.57146 4.57552 4.58280 4.58831 4.59653 4.60197 4.60924 4.61333 4.62425 4.62764 4.63853 4.64334 4.64837 4.66145 4.67515 4.67834 4.68851 4.69930 4.71336 4.72195 4.72767 4.73450 4.74453 4.75666 4.76266 4.77179 4.77830 4.78405 4.79962 4.80932 4.81956 4.83070 4.83203 4.84107 4.87805 4.89417 4.89498 4.90784 4.93270 4.95577 4.97256 4.97770 4.98984 5.02412 5.06188 5.07985 5.09326 5.12781 5.14275 5.15083 5.17624 5.18456 5.21294 5.24559 5.25720 5.30039 5.32201 5.34789 5.38133 5.40378 5.45321 5.46292 5.47719 5.50433 5.52029 5.52596 5.53602 5.54635 5.54807 5.56018 5.57503 5.61634 5.64122 5.64536 5.65300 5.66095 5.70092 5.71267 5.75171 5.77065 5.77774 5.78886 5.80200 5.80985 5.82315 5.82668 5.83181 5.83370 5.83619 5.84792 5.85761 5.86857 5.88876 5.91019 5.91542 5.93059 5.93809 5.95436 5.97381 5.99493 6.01892 6.05024 6.11473 6.15077 6.22463 6.31207 6.31843 6.35572 6.35859 6.51000 6.57594 6.67914 6.78777 6.83434 6.91264 6.98076 7.11180 7.15892 7.16901 7.18150 7.18764 7.19094 7.22044 7.22896 7.23637 7.24245 7.25297 7.26115 7.27573 7.27810 7.29386 7.30723 7.31331 7.31812 7.32170 7.32663 7.34957 7.35477 7.36476 7.37258 7.38514 7.39268 7.40607 7.41694 7.44681 7.45512 7.47269 7.48070 7.49711 7.50330 7.51160 7.53016 7.54290 7.54768 7.55974 7.57698 7.59602 7.60976 7.62006 7.63230 7.66260 7.66553 7.67592 7.68808 7.69000 7.70969 7.72054 7.75575 7.76749 7.78604 7.79878 7.80093 7.80885 7.81916 7.86740 7.89190 7.91806 7.93851 7.97110 7.97936 7.99706 7.99968 8.00583 8.01293 8.01781 8.06335 8.07789 8.11194 8.11329 8.12166 8.13420 8.15080 8.16283 8.18385 8.20001 8.21156 8.25522 8.27138 8.28221 8.31765 8.33716 8.36277 8.38974 8.42513 8.44036 8.48904 8.53478 8.54358 8.56413 8.58944 8.66060 8.68514 8.71902 8.73334 8.75622 8.90336 9.39402 10.47960 10.67446 10.90028 11.23800 11.38989 14.45825 14.46190 14.49088 14.50442 14.52418 14.52527 14.60521 14.68716 14.71305 14.81332 14.86145 15.05431 15.09630 15.13843 15.15546 17.48413 17.96135 17.99626 24.04417 24.15764 24.25197 24.32824 24.42747 24.43094 24.46225 24.46535 24.48964 24.54113 24.75934 24.93499 24.96026 25.05943 25.19688 25.33061 25.43542 25.43791 25.55848 25.77179 36.18002 50.30840 50.46940 50.49347 189.65289 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 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.390222 -0.847985 -0.749531 -0.776466 -0.512930 -0.351647 0.496987 -0.176229 -0.389696 0.348546 0.349182 -0.396192 0.710582 -0.320203 0.914364 -0.806813 -0.520595 0.425509 0.199197 0.617425 -0.407769 -0.578357 -0.109992 -0.711908 -0.533126 0.184254 0.169389 0.156748 0.180497 0.181013 0.170888 0.245506 0.159204 0.145834 0.168191 0.184602 0.182973 0.144268 0.175151 0.162574 0.166039 0.146373 0.180834 0.243152 0.170789 0.160026 0.327133 0.154200 0.175650 0.182581 -0.00000 5.2191 5.5328 -5.5780 9.4321 -147.6615 -163.3931 -152.3740 -1.6000 8.4025 -4.1482 6.8147 -8.9169 2.1022 -1.6000 8.4025 -4.1482 64.0888 87.0990 -18.3069 53.2157 47.1559 -49.7408 10.2038 -9.9495 -1.2201 6.1325 -6082.3995 -4305.4847 -1297.1186 -53.0600 -21.9864 12.8162 -121.4259 32.8563 -20.9149 -1936.2830 -1223.7907 -948.7944 28.8697 20.1663 6.4712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-01-11T00:00:00.000 0 Single Point isofetamid CONF5octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1456.2951046 RMSD=2.444e-09 Dipole=2.3688728,-1.271601,2.5577397 Quadrupole=4.4946649,-7.1101654,2.6155005,2.1947916,-6.0469004,-2.4090214 PG=C01 [X(C20H25N1O3S1)] 0 -0.2944241749 -3.5287264943 1.26644285 0 -3.4057370837 2.0702926105 -0.5700878436 0 2.9807081716 2.1466149026 -0.3223825686 0 -1.5900382563 -1.0908087535 -1.5267271854 0 -2.1411341512 -1.062776662 0.6792932687 0 -3.1655638672 -0.0130374716 0.5744453035 0 -2.6032766529 1.2914310927 -0.0772250073 0 -4.3627049623 -0.5218135063 -0.2461311066 0 -3.6356283038 0.3329657305 2.000044051 0 -1.14104207 1.5728821008 -0.09431702 0 -0.5330862004 2.1160878948 -1.2553217724 0 -0.3338526758 1.260943647 1.0065776153 0 -1.3813698846 -1.4737068947 -0.3716733833 0 0.8476011755 2.283304781 -1.2632929151 0 1.6449769982 1.9477883084 -0.1619730034 0 1.0418189552 1.4514975789 0.9971777401 0 -1.3087694372 2.4487508358 -2.5053515396 0 -0.2475416249 -2.3719595994 -0.0526596126 0 3.9325860617 1.6085868097 0.6409176056 0 0.9787443321 -2.3761666715 -0.6854024148 0 5.2389886221 2.3299323043 0.3599778553 0 4.0435206375 0.0972284813 0.4805457151 0 1.8764598891 -3.3171254042 -0.0907388994 0 1.374358053 -1.4970708789 -1.837019922 0 1.3381848304 -4.0072279482 0.9564830811 0 -4.069644894 -0.7460790045 -1.2714991239 0 -5.1562817025 0.2251283467 -0.2634877143 0 -4.7469047607 -1.432577837 0.2193656487 0 -2.8173521131 0.6818162062 2.6342526489 0 -4.3905405872 1.1190134041 1.9531521323 0 -4.0825806991 -0.5511010139 2.4631996394 0 -1.7956014799 -1.255088678 1.6084972301 0 -0.7776522889 0.8623943178 1.9083448967 0 1.3426979592 2.6561830919 -2.1531447222 0 1.620184321 1.1905599974 1.8717948273 0 -1.9970695729 1.6435314531 -2.7726098685 0 -1.9096341727 3.351440633 -2.370500617 0 -0.6272596639 2.6123888465 -3.3424529439 0 3.5914676732 1.8652642909 1.648482746 0 6.0081693941 1.9906899138 1.0586982585 0 5.5800275287 2.1227546421 -0.6585322912 0 5.1173105112 3.4097361671 0.4760808004 0 4.4087139825 -0.1479603971 -0.5207033849 0 3.0834136246 -0.399975627 0.630406736 0 4.7500827769 -0.3003933296 1.2144769571 0 2.8908590502 -3.4651529293 -0.4397948756 0 0.9375037912 -0.502008512 -1.7544888877 0 2.4608956437 -1.4017322429 -1.8835540648 0 1.0320346399 -1.9237326152 -2.785093301 0 1.7948464953 -4.7821428503 1.555993377