Gaussian 16 GINC-CIBELES21 ALCAMI Optimization pyridate CONF62 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 100 100 704 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H23ClN2O2S)] C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 355.7334999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1421,-.9331,.3903;.9327,-3.1423,.0185;-1.3058,-2.1173,-.423;-.4084,-1.3901,1.5136;-3.0537,1.0408,-.6761;-4.2659,.6987,-.3258;4.0051,.3931,.8826;3.6763,1.8511,1.1709;2.8377,-.5432,1.1704;4.7605,2.8192,.719;3.2477,-2.007,1.1116;4.4161,4.2772,.994;2.1254,-2.9972,1.3822;5.5092,5.2427,.5604;-.3386,-2.0573,.5324;-2.2961,-1.1777,-.3803;-2.0643,.1605,-.7344;-.7551,.6884,-1.1645;.1019,-.0357,-1.9922;-.3898,1.9766,-.7744;-3.5602,-1.5559,-.021;1.3069,.5132,-2.4043;.8122,2.5207,-1.1903;1.6678,1.7887,-2.0021;-4.5213,-.5512,-.0281;4.8784,.0953,1.4738;4.3008,.2834,-.1666;3.5006,1.9749,2.2447;2.732,2.1088,.683;2.0392,-.3408,.4514;2.42,-.3255,2.158;4.9405,2.6869,-.3541;5.7062,2.5696,1.2127;3.7034,-2.2315,.1429;4.0262,-2.1897,1.8598;3.4811,4.5286,.4829;4.2156,4.4066,2.0618;2.5241,-4.0056,1.5014;1.5785,-2.7545,2.2939;5.232,6.2781,.7588;5.7149,5.1561,-.5078;6.4429,5.0457,1.0896;-.1716,-1.018,-2.3508;-1.058,2.5491,-.1461;-3.7938,-2.5732,.2596;1.9595,-.0592,-3.0496;1.0841,3.5204,-.8777;2.6104,2.2145,-2.3206; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491368/Gau-2301040.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491368/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyridate CONF62 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7169 1.8175 1.7486 1.3608 1.3659 1.1887 1.3073 1.3256 1.31 1.5222 1.5239 1.0958 1.0956 1.5222 1.0952 1.0936 1.5212 1.0934 1.0942 1.5231 1.0961 1.0957 1.5209 1.0939 1.0951 1.5215 1.0949 1.0941 1.0908 1.0905 1.0901 1.0913 1.0912 1.4035 1.3674 1.4757 1.3942 1.3947 1.3867 1.0809 1.3834 1.0812 1.3904 1.0809 1.3853 1.0817 1.3881 1.0822 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 101.9505 117.5865 122.0091 119.4323 112.7846 109.289 109.6097 109.9725 109.0262 105.9279 113.5201 109.1871 109.1302 109.4804 109.4325 105.8012 112.1795 108.7576 109.9132 110.4587 109.2172 106.1352 113.2086 109.3182 109.642 109.2418 109.3817 105.7789 114.8853 110.1215 109.008 109.3496 107.1205 105.9371 113.1689 109.1824 109.3256 109.5594 109.5527 105.7855 113.744 104.3631 108.4165 110.5874 111.9565 107.3182 111.605 111.3525 111.2268 107.5413 107.5037 107.3974 106.4436 129.3192 124.231 121.8876 119.2239 118.8595 119.9186 115.9397 124.1362 122.1847 118.7655 118.9949 120.3329 120.8873 118.7494 120.447 119.325 120.2274 115.965 121.892 122.1409 120.2997 119.4808 120.2174 120.2648 119.6565 120.0786 119.6536 120.2433 120.1029 116.8551 119.3771 123.7638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 -96.5012 142.889 28.7386 -178.7668 0.3437 -168.2151 12.6172 72.4488 -109.5369 -0.3547 -1.6759 179.1431 -178.7258 2.0097 -172.3957 65.1554 -50.0506 64.9533 -57.4956 -172.7016 -50.7264 -173.1753 71.6187 -170.0865 67.4283 -48.3685 -47.8187 -170.304 73.8992 67.9148 -54.5705 -170.3672 179.2353 57.2113 -58.3242 -58.4782 179.4978 63.9623 57.0578 -64.9662 179.4983 -179.6708 -55.6885 60.1289 -58.1554 65.8269 -178.3557 58.2141 -177.8036 -61.9862 179.161 -58.5328 56.7592 -58.7722 63.534 178.826 56.5758 178.882 -65.8261 73.1637 -169.7891 -50.1666 -51.2263 65.8209 -174.5566 -165.5999 -48.5526 71.0698 179.3768 59.1858 -60.5661 57.2811 -62.9099 177.3381 -58.348 -178.5389 61.7091 -179.8735 -0.7633 2.1053 -178.7845 -178.6533 1.8626 -0.5784 179.9375 -141.6421 35.6344 39.2155 -143.508 178.1375 0.1681 0.8671 -177.1024 -178.1114 1.6259 -0.7467 178.9907 -0.2776 -179.7549 177.7348 -1.7425 0.0349 -179.8294 -179.7 0.4356 179.2726 -1.4804 -1.2447 178.0023 -0.4432 179.7222 179.0303 -0.8043 0.5645 -179.6006 -179.5717 0.2631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 704 A 1115 729 2491.5151892961 48 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= 704 RedAO= T EigKep= 1.70D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.36D-07 NBFU= 701 Berny optimization. local minimum Step number 15 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00419 0.00461 0.00474 0.00476 0.00484 0.00527 0.01025 0.01307 0.01462 0.01884 0.02084 0.02153 0.02209 0.02232 0.02250 0.02259 0.02266 0.02278 0.02315 0.02350 0.02376 0.02433 0.02452 0.02504 0.02688 0.03361 0.03512 0.03530 0.03542 0.03563 0.03608 0.03892 0.04864 0.04871 0.04880 0.04881 0.04895 0.04916 0.05417 0.05520 0.05596 0.05930 0.08330 0.08370 0.08493 0.08532 0.08585 0.08599 0.08729 0.11815 0.12219 0.12305 0.12338 0.12355 0.12393 0.12624 0.13785 0.15779 0.15956 0.15997 0.16001 0.16003 0.16005 0.16008 0.16012 0.16037 0.17342 0.20623 0.21840 0.21905 0.21921 0.21929 0.22007 0.22027 0.22227 0.23358 0.23853 0.23990 0.24618 0.24836 0.24959 0.25219 0.25537 0.26008 0.27315 0.28390 0.29073 0.30021 0.30105 0.30159 0.30240 0.30323 0.30656 0.31977 0.32325 0.34134 0.34140 0.34160 0.34177 0.34202 0.34246 0.34259 0.34302 0.34348 0.34390 0.34434 0.34517 0.34664 0.34676 0.34752 0.34786 0.34848 0.35361 0.35722 0.35753 0.35791 0.35846 0.35889 0.35980 0.37959 0.39621 0.42938 0.43375 0.44967 0.46762 0.47437 0.47945 0.48305 0.48712 0.51548 0.51919 0.54757 0.57662 0.59932 0.62467 1.09907 1.91036 -1.63686595e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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2.02444 2.11968 2.13895 2.10005 2.08461 2.09852 2.10008 2.08844 2.09462 2.08766 2.09870 2.09682 2.03508 2.08374 2.16432 -1.58952 2.57776 0.57985 3.07731 -0.06818 -2.95943 0.18585 1.33898 -1.84238 -0.00999 -0.01391 3.14146 -3.12771 0.02362 -2.94188 1.20082 -0.81425 1.19865 -0.94183 -2.95690 -0.82653 -2.96702 1.30110 -2.96689 1.17916 -0.83585 -0.83214 -2.96928 1.29890 1.19511 -0.94203 -2.95704 -3.13266 1.02463 -0.99359 -0.99632 -3.12222 1.14275 1.02394 -1.10196 -3.12018 -3.11227 -0.95164 1.07750 -0.99092 1.16970 -3.08434 1.03066 -3.09190 -1.06275 -3.11496 -0.98128 1.03222 -0.99011 1.14357 -3.12612 1.02528 -3.12422 -1.11072 1.28106 -2.95953 -0.84229 -0.88593 1.15666 -3.00929 -2.88934 -0.84675 1.27049 -3.14001 1.04482 -1.04168 1.01447 -1.08388 3.11280 -1.00837 -3.10672 1.08996 3.12661 -0.03003 0.02514 -3.13150 -3.11539 0.04215 -0.01252 -3.13817 -2.56699 0.53600 0.58916 -2.59103 3.11352 -0.01294 0.01052 -3.11594 -3.11221 0.02549 -0.00789 3.12981 -0.00457 3.14136 3.12206 -0.01519 -0.00072 -3.13263 -3.13836 0.01291 3.13976 -0.01182 -0.01797 3.11363 -0.00416 3.13419 3.13306 -0.01178 0.00680 -3.13155 3.13868 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000422 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.873493e-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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7477 1.8435 1.7694 1.3805 1.3862 1.1958 1.3274 1.3405 1.3195 1.532 1.5309 1.0978 1.0976 1.53 1.0974 1.0947 1.5301 1.0936 1.0961 1.5319 1.0983 1.098 1.5308 1.0961 1.0977 1.5311 1.0971 1.0967 1.0918 1.0914 1.0936 1.0949 1.0947 1.4122 1.3724 1.4833 1.4024 1.4035 1.3929 1.081 1.3897 1.0822 1.3963 1.081 1.3924 1.0839 1.3949 1.0839 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 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124.5716 122.2489 118.8752 118.8399 120.4151 120.3659 119.2134 120.4778 119.0243 120.4975 115.9927 121.4491 122.5516 120.3238 119.4397 120.236 120.3258 119.6592 120.0126 119.6145 120.2464 120.1389 116.6017 119.3899 124.0061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 -91.0739 147.6947 33.2227 176.3181 -3.9056 -169.5659 10.6455 76.7258 -105.5527 -0.57 -0.7959 179.9988 -179.2077 1.3503 -168.5538 68.8056 -46.6495 68.6811 -53.9595 -169.4146 -47.3533 -169.994 74.5509 -169.9895 67.5615 -47.8899 -47.6773 -170.1263 74.4223 68.4751 -53.9739 -169.4253 -179.4862 58.709 -56.926 -57.0832 -178.888 65.477 58.669 -63.1358 -178.7708 -178.3216 -54.5268 61.7349 -56.7776 67.0172 -176.721 59.0509 -177.1543 -60.8926 -178.469 -56.2181 59.1467 -56.7246 65.5263 -179.1089 58.7492 -178.9999 -63.6351 73.3946 -169.573 -48.2663 -50.7654 66.267 -172.4263 -165.5521 -48.5197 72.787 -179.9058 59.8676 -59.6803 58.1288 -62.0978 178.3543 -57.7717 -177.9983 62.4538 179.1391 -1.729 1.4373 -179.4308 -178.4968 2.4166 -0.7153 -179.8019 -147.0773 30.711 33.7626 -148.4491 178.3916 -0.7415 0.6025 -178.5305 -178.3167 1.4602 -0.452 179.3249 -0.2617 179.9869 178.8813 -0.8701 -0.041 -179.4867 -179.8146 0.7397 179.8963 -0.6763 -1.0281 178.3992 -0.2384 179.5757 179.511 -0.6749 0.3894 -179.4248 179.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559049031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1421,-.9331,.3903;.9327,-3.1423,.0185;-1.3058,-2.1173,-.423;-.4084,-1.3901,1.5136;-3.0537,1.0408,-.6761;-4.2659,.6987,-.3258;4.0051,.3931,.8826;3.6763,1.8511,1.1709;2.8377,-.5432,1.1704;4.7605,2.8192,.719;3.2476,-2.007,1.1116;4.416,4.2772,.994;2.1254,-2.9972,1.3822;5.5092,5.2426,.5604;-.3386,-2.0573,.5324;-2.2962,-1.1777,-.3803;-2.0643,.1605,-.7344;-.7551,.6884,-1.1646;.1019,-.0357,-1.9922;-.3898,1.9766,-.7744;-3.5602,-1.5559,-.021;1.3069,.5132,-2.4043;.8122,2.5207,-1.1903;1.6678,1.7887,-2.0021;-4.5213,-.5512,-.0281;4.8784,.0953,1.4738;4.3008,.2834,-.1666;3.5006,1.9749,2.2447;2.732,2.1088,.683;2.0392,-.3408,.4514;2.4201,-.3255,2.158;4.9405,2.6868,-.3541;5.7062,2.5696,1.2127;3.7034,-2.2315,.1429;4.0262,-2.1897,1.8598;3.4811,4.5286,.4829;4.2156,4.4066,2.0618;2.5241,-4.0056,1.5014;1.5785,-2.7545,2.2939;5.232,6.2781,.7588;5.715,5.1561,-.5078;6.4429,5.0457,1.0896;-.1716,-1.018,-2.3508;-1.058,2.5491,-.1461;-3.7939,-2.5732,.2596;1.9595,-.0592,-3.0496;1.0841,3.5204,-.8777;2.6104,2.2145,-2.3206; 0.000000 7.421000 0.000000 5.045121 2.501271 0.000000 5.860507 2.665387 2.254893 0.000000 3.817247 5.819970 3.618406 4.207328 0.000000 2.587606 6.472771 4.086720 4.756724 1.307302 0.000000 10.245315 4.762922 6.017689 4.801777 7.257831 8.364373 0.000000 10.235277 5.812846 6.565807 5.225637 7.025720 8.163683 1.522171 0.000000 9.022029 3.422131 4.710112 3.372281 6.373968 7.364899 1.523924 2.536931 0.000000 11.534896 7.119129 7.904003 6.713198 8.134558 9.330781 2.546229 1.522166 3.899584 0.000000 9.478394 2.800478 4.806330 3.729450 7.224390 8.114154 2.527200 3.882296 1.521217 5.072977 0.000000 11.789211 8.254314 8.696957 7.460761 8.310309 9.482798 3.907318 2.542496 5.075272 1.523143 6.392939 0.000000 8.578795 1.817510 3.975692 3.003413 6.882274 7.577972 3.908644 5.094749 2.564083 6.419872 1.520930 7.636418 0.000000 13.187874 9.567883 10.078675 8.939735 9.618092 10.815927 5.087600 3.903141 6.401926 2.541376 7.614147 1.521520 8.945427 0.000000 5.913074 1.748553 1.360813 1.188655 4.293102 4.873980 4.999512 5.639392 3.576095 7.058059 3.633043 7.933836 2.770722 9.353424 0.000000 3.929953 3.800571 1.365863 2.682446 2.362823 2.720916 6.615763 6.873834 5.400341 8.184124 5.800614 8.757740 5.095830 10.150295 2.332136 0.000000 4.369081 4.522970 2.420894 3.193693 1.325597 2.302904 6.285432 6.280326 5.305947 7.467199 6.026803 7.869545 5.657296 9.212078 3.082462 1.403504 0.000000 5.836601 4.349970 2.953824 3.407738 2.376191 3.609552 5.190167 5.142321 4.458371 6.205658 5.335530 6.654334 5.326091 7.934624 3.254541 2.544021 1.475705 0.000000 6.743079 3.792602 2.962655 3.792793 3.584533 4.732194 4.866507 5.132319 4.212310 6.099408 4.838885 6.791890 4.924604 7.975868 3.264133 3.106973 2.512609 1.394182 0.000000 6.550664 5.346102 4.209836 4.070617 2.825193 4.105844 4.956679 4.509226 4.533069 5.428268 5.714651 5.613972 5.976345 6.873647 4.240646 3.706608 2.470582 1.394700 2.402919 0.000000 2.687546 4.764955 2.357805 3.509480 2.725463 2.381958 7.864424 8.086698 6.586220 9.429896 6.916152 9.933546 6.031004 11.349497 3.307060 1.367447 2.385876 3.769981 4.428067 4.805951 0.000000 8.086288 4.401385 4.203711 4.681286 4.720124 5.950605 4.254241 4.492881 4.029579 5.196155 4.741236 5.948392 5.227878 6.986889 4.235470 4.465143 3.778610 2.412349 1.386702 2.770710 5.800813 0.000000 7.923912 5.791777 5.156118 4.908648 4.171283 5.463833 4.360987 3.771804 4.366106 4.395869 5.632928 4.565594 6.228146 5.704026 5.024946 4.898541 3.748672 2.411310 2.771703 1.383398 6.091227 2.397596 0.000000 8.609601 5.379373 5.156819 5.174463 4.960839 6.261462 3.966366 3.755721 4.107412 4.246265 5.157347 4.766764 5.879471 5.766467 5.024049 5.209846 4.264579 2.789729 2.404242 2.403348 6.514793 1.385300 1.388057 0.000000 1.716886 6.038440 3.598393 4.471800 2.260117 1.309974 8.626794 8.626093 7.456018 9.903042 7.985949 10.209551 7.221611 11.598527 4.480865 2.338358 2.653718 4.124603 5.049545 4.900613 1.390384 6.383338 6.263651 6.904825 0.000000 11.121200 5.307328 6.836442 5.491587 8.272474 9.339135 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0066,-1.5342,-1.0995;-.6326,3.3652,.6132;-2.2003,1.3594,.6491;-1.0192,1.5169,-1.2931;-2.4263,-2.2582,.1736;-3.6547,-2.3788,-.3147;3.5362,1.2628,-.4959;3.7191,-.1368,-1.0916;2.1428,1.8357,-.768;4.9843,-.8494,-.6095;2.0175,3.3154,-.3989;5.1676,-2.2431,-1.2184;.624,3.9089,-.6212;6.4156,-2.9652,-.7034;-1.2844,1.9387,-.2061;-2.6777,.1027,.3113;-1.9085,-1.0662,.502;-.5246,-1.0853,1.0355;-.0817,-.1687,2;.3583,-2.0829,.5938;-3.9549,-.0032,-.1796;1.2166,-.2423,2.4991;1.6515,-2.1532,1.0978;2.0876,-1.2311,2.0493;-4.3929,-1.2964,-.4719;4.3069,1.9336,-.8976;3.699,1.2234,.5888;3.7334,-.0627,-2.1864;2.8462,-.7477,-.84;1.4108,1.2461,-.2091;1.8873,1.7095,-1.8264;4.9512,-.9363,.4848;5.8652,-.2348,-.8373;2.3179,3.4706,.6437;2.7178,3.8985,-1.0109;4.2779,-2.848,-1.004;5.2168,-2.1557,-2.3105;.6366,4.9958,-.5188;.2298,3.6613,-1.6083;6.523,-3.9554,-1.1548;6.3739,-3.0966,.3828;7.3217,-2.3948,-.9314;-.7486,.5949,2.375;.0161,-2.7986,-.1422;-4.5713,.8701,-.3412;1.5424,.4745,3.244;2.325,-2.9239,.7412;3.0999,-1.283,2.4335; 0.2555365 0.1097528 0.0876386 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= 708 708 708 708 708 MxSgAt= 48 MxSgA2= 48. 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 1.18521187e+00 1.66710186e+00 3.82408535e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014424941 -0.003146818 0.003777862 0.002120404 -0.008461700 -0.007636072 -0.002018555 -0.008241740 -0.010555520 0.001055117 0.008935981 0.013521466 0.005889106 0.014324897 -0.004437492 -0.014366751 0.007838692 0.001914080 0.001366147 -0.000423072 -0.000493993 -0.002142123 0.000781291 0.000384930 -0.001601810 0.000930274 -0.000162843 0.001347334 -0.000451616 -0.000642039 0.002715620 -0.000791573 0.000476193 -0.001971071 0.001220368 0.000684410 0.002574692 -0.002385393 0.005659640 0.001776131 0.002686688 -0.000544602 0.004948161 -0.004457067 -0.000558219 -0.005918783 0.004301924 -0.000155141 0.007834610 -0.003082954 -0.001616490 -0.001848025 -0.001207238 0.000598775 -0.000356994 -0.004828643 -0.002959381 -0.001869398 0.004133784 0.003528766 -0.001121873 -0.006201756 0.000792516 0.002945631 -0.002813244 -0.002936289 0.001129663 0.004778496 0.001507247 0.004879641 0.002503321 -0.001620264 0.004899620 -0.005271277 0.000281018 0.001164014 -0.000374476 0.000954326 0.000311240 -0.000042348 -0.001564719 -0.000148743 0.000133876 0.001669793 -0.000673271 0.000235617 -0.000702690 -0.001187934 -0.000385849 -0.000354701 -0.000620839 0.000091252 0.001234631 0.000132346 -0.000084627 -0.001658004 0.001416410 -0.000387921 0.000882025 0.000656732 -0.000091421 -0.001563060 0.001249465 -0.000102619 0.001316767 -0.001474287 0.000165468 -0.000877684 -0.000238025 -0.000002007 0.001911067 0.000082954 -0.001285504 -0.000437584 -0.001787675 0.001353303 -0.000145872 -0.000574883 0.002341008 0.000408221 0.000282398 -0.000439082 -0.002424272 0.002020308 -0.000719193 0.001183994 -0.001053046 -0.001324182 0.001489366 -0.000908918 -0.000006689 0.000488373 0.000752686 -0.000458431 0.000126370 0.001020836 -0.000885024 -0.000930709 0.000420468 0.001149305 0.000528214 0.001316215 0.000447918 -0.000342408 0.014424941 0.003647426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.57165833591 -1856.57165872267 -0.000000386755 -1856.57165872140 0.000000001268 -1856.57165872680 -0.000000005401 -1856.57165872721 -0.000000000410 -1856.57165872731 -0.000000000095 -1856.57165872740 -0.000000000090 -1856.57165872736 0.000000000042 -1856.57165872730 0.000000000052 -1856.57165873 9 1.850642512049e+03 -9.355249154084e+03 3.151395559123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414500794 LenY= 1413968624 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) PT100124.300S 2024-09-20T15:58:06.000 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.555278 0.322612 0.016091 -0.097537 -0.035341 0.182521 -0.378571 0.061829 0.291597 -0.630676 -0.583086 -0.139049 -0.564436 -0.648196 -0.435797 0.055335 -0.673742 0.933417 -0.537391 -0.182323 0.365573 -0.484379 -0.317323 -0.023502 -0.438136 0.137774 0.145427 0.133910 0.166615 0.181899 0.149840 0.134821 0.136437 0.160916 0.149356 0.126387 0.134848 0.198640 0.204697 0.137537 0.130124 0.133509 0.138841 0.140061 0.157748 0.125054 0.134504 0.126288 -0.00000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16671 -10.16668 -10.16579 -10.16436 -10.16110 -10.15977 -9.48560 -7.97152 -7.25035 -7.24049 -7.23982 -5.93526 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91016 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78672 -0.76904 -0.76412 -0.75488 -0.72003 -0.69677 -0.68637 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52920 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46497 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 -0.36830 -0.36360 -0.36137 -0.34675 -0.34215 -0.33938 -0.33312 -0.33081 -0.32995 -0.32672 -0.32366 -0.31507 -0.31218 -0.30567 -0.27963 -0.27106 -0.26102 -0.25931 -0.08049 -0.07145 -0.03412 -0.02404 -0.01422 -0.01296 -0.00481 0.00084 0.00195 0.00586 0.00851 0.01462 0.01840 0.02100 0.02521 0.03128 0.03311 0.03907 0.04155 0.04635 0.05026 0.05250 0.05533 0.05740 0.06142 0.06621 0.06918 0.07254 0.07609 0.07676 0.08204 0.08295 0.08505 0.08845 0.09079 0.09244 0.09643 0.09944 0.10052 0.10404 0.10819 0.11011 0.11533 0.11969 0.12135 0.12264 0.12402 0.12665 0.12965 0.13083 0.13298 0.13719 0.14172 0.14300 0.14418 0.14672 0.15030 0.15474 0.15655 0.15994 0.16069 0.16283 0.16660 0.17084 0.17107 0.17368 0.17518 0.17714 0.18045 0.18362 0.18845 0.18987 0.19166 0.19251 0.19735 0.20049 0.20147 0.20495 0.20572 0.20814 0.21057 0.21254 0.21479 0.21549 0.21875 0.22044 0.22305 0.22597 0.22889 0.23148 0.23387 0.23576 0.23719 0.23759 0.23996 0.24229 0.24302 0.24795 0.25116 0.25325 0.25421 0.25838 0.26271 0.26467 0.26774 0.26897 0.27396 0.27635 0.27745 0.27873 0.28372 0.28759 0.29030 0.29170 0.29756 0.29935 0.30189 0.30355 0.30452 0.30686 0.31161 0.31229 0.31744 0.31935 0.32340 0.32565 0.32886 0.33428 0.33732 0.33982 0.34174 0.34463 0.35051 0.35545 0.36014 0.36693 0.36822 0.37161 0.37257 0.37756 0.38609 0.39103 0.39247 0.39669 0.39877 0.40959 0.41532 0.42247 0.42624 0.43383 0.44134 0.44353 0.45302 0.45470 0.45998 0.46656 0.46890 0.47570 0.47847 0.48912 0.49295 0.50148 0.50403 0.50667 0.51811 0.52432 0.53083 0.54164 0.54471 0.55162 0.55393 0.56359 0.56410 0.57299 0.57679 0.57721 0.58057 0.58564 0.59261 0.59862 0.60446 0.60869 0.61889 0.62220 0.62402 0.63198 0.63570 0.64480 0.65031 0.65243 0.65341 0.65881 0.66251 0.66644 0.66880 0.67497 0.67999 0.68240 0.68917 0.69029 0.69854 0.70182 0.70346 0.70803 0.71026 0.71256 0.71715 0.72201 0.72627 0.72982 0.73468 0.74073 0.74377 0.74786 0.74882 0.75505 0.75806 0.76064 0.76742 0.77167 0.77212 0.78518 0.78825 0.79367 0.80094 0.80393 0.80747 0.80914 0.82305 0.82575 0.83359 0.83614 0.83772 0.84394 0.85071 0.85347 0.86204 0.86752 0.87233 0.87841 0.88587 0.89162 0.89329 0.89615 0.90571 0.90648 0.91119 0.91674 0.91988 0.93489 0.93531 0.95325 0.95647 0.96160 0.96959 0.97159 0.98229 0.98259 0.98451 0.98646 1.00043 1.01361 1.01698 1.02188 1.02601 1.03911 1.04146 1.04534 1.06131 1.06338 1.07334 1.08627 1.09303 1.09707 1.10741 1.12150 1.12229 1.12743 1.14156 1.14597 1.15651 1.16428 1.17518 1.17939 1.20178 1.21543 1.22400 1.23605 1.24161 1.24867 1.25797 1.26552 1.26940 1.27908 1.29760 1.30277 1.30893 1.31425 1.32870 1.33536 1.34063 1.35378 1.35668 1.36076 1.38385 1.41698 1.43925 1.45658 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52804 1.53689 1.53947 1.54385 1.54928 1.55922 1.56114 1.56526 1.57356 1.57878 1.58578 1.59099 1.59377 1.59414 1.60163 1.60414 1.60742 1.61698 1.62132 1.62986 1.63416 1.64084 1.64938 1.65724 1.65963 1.66639 1.67331 1.67674 1.68702 1.69396 1.69494 1.70096 1.70828 1.71752 1.72820 1.73316 1.74126 1.75010 1.75512 1.75764 1.76832 1.77250 1.77629 1.77962 1.78600 1.79058 1.80209 1.80620 1.81805 1.82382 1.83379 1.84243 1.85084 1.85730 1.86004 1.86308 1.87504 1.88737 1.89814 1.91203 1.92264 1.92571 1.93198 1.94408 1.94667 1.96057 1.97005 1.97169 1.97490 1.98873 1.99457 2.00337 2.01311 2.02236 2.03553 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08846 2.10395 2.11178 2.13180 2.13602 2.14647 2.16083 2.16941 2.18697 2.19865 2.21199 2.22651 2.23211 2.24457 2.25566 2.26856 2.27298 2.28150 2.29034 2.30715 2.32187 2.33384 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42582 2.43311 2.43565 2.44039 2.45443 2.46128 2.46621 2.47768 2.48156 2.49738 2.51003 2.52206 2.52722 2.53153 2.55217 2.55993 2.57190 2.57709 2.58323 2.59995 2.60879 2.61789 2.62369 2.63094 2.63934 2.64366 2.64511 2.65755 2.66641 2.67797 2.68764 2.69420 2.69552 2.70171 2.71262 2.71977 2.72690 2.73190 2.73493 2.74321 2.74558 2.75948 2.77035 2.77437 2.78368 2.78977 2.80046 2.80470 2.81162 2.81625 2.82319 2.82777 2.83824 2.85856 2.86151 2.87327 2.87920 2.89025 2.90126 2.90705 2.91388 2.92736 2.94005 2.94302 2.95009 2.95700 2.96199 2.97676 2.98973 3.00251 3.00764 3.02876 3.03158 3.04028 3.05411 3.06480 3.09021 3.09730 3.11207 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27115 3.28578 3.30621 3.33745 3.36985 3.38258 3.41417 3.42172 3.44266 3.51432 3.51955 3.53771 3.55575 3.57970 3.59243 3.64691 3.68868 3.70973 3.76260 3.77018 3.79359 3.80859 3.81202 3.82193 3.83506 3.84886 3.85732 3.87782 3.88998 3.98764 4.01617 4.02291 4.03330 4.04514 4.05500 4.06413 4.08218 4.11851 4.14801 4.17025 4.18098 4.19724 4.27639 4.35531 4.40066 4.43664 4.56374 4.60107 4.83796 5.12385 5.14181 5.21425 5.33029 5.55840 5.64079 5.89757 7.99380 9.77497 17.34473 17.47611 17.51042 23.56906 23.71665 23.78567 23.83758 23.87441 23.88057 23.88714 23.89476 23.91640 23.92018 23.93451 23.95361 23.97054 23.97342 23.99638 24.06202 24.09337 24.09485 24.18454 25.81104 26.05119 26.56783 35.53326 35.60946 49.92030 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560526 0.290642 0.017882 -0.090050 -0.013024 0.170207 -0.394806 0.038785 0.277008 -0.514187 -0.615269 -0.160268 -0.537605 -0.639560 -0.426726 0.000176 -0.629122 0.853047 -0.511821 -0.140740 0.388905 -0.495686 -0.217851 -0.139445 -0.441261 0.136879 0.137973 0.132600 0.163781 0.176548 0.151299 0.127374 0.134642 0.158790 0.150652 0.123607 0.134647 0.197567 0.206903 0.138828 0.129733 0.134621 0.139937 0.144531 0.160635 0.127551 0.134317 0.126828 -0.00000 1.16808061e+00 1.72070241e+00 3.34113006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9690 4.3736 0.8492 5.3539 -165.9410 -166.5810 -166.2592 -9.9093 -0.8718 -1.1317 0.3194 -0.3206 0.0012 -9.9093 -0.8718 -1.1317 -30.1554 87.0467 -5.5796 45.6711 52.7595 0.8565 0.8875 11.0784 -19.2429 3.2518 -11370.7788 -4281.1717 -1303.0271 -124.6206 13.5737 -28.9526 -27.2056 34.1206 35.8976 -2747.8126 -2065.6965 -960.9629 -31.7002 -4.1620 20.5547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5716587 1.824E-9 3.021E-6 -4.8870948,4.6590338,0.2280609,5.6579103,-0.473372,-0.6360822 C01 [X(C19H23Cl1N2O2S1)] 1.7325709 -1.1975615 0.0300851 -0.000003882 0.000000630 0.000000028 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0033,-.5357,.5759;.9126,-3.3037,.0047;-1.253,-2.0474,-.4577;-.3075,-1.466,1.5322;-2.8013,1.259,-.6445;-4.0367,.9895,-.2408;3.9162,.3285,.9068;3.5243,1.7689,1.2514;2.7976,-.6704,1.2141;4.4967,2.8174,.7071;3.2472,-2.1292,1.1091;4.1058,4.2545,1.0657;2.1411,-3.1546,1.371;5.0624,5.3004,.4867;-.2877,-2.1132,.527;-2.1796,-1.0201,-.3708;-1.8612,.3075,-.7319;-.5263,.7559,-1.198;.314,-.0658,-1.9631;-.1088,2.0627,-.902;-3.4554,-1.3208,.0359;1.5464,.4062,-2.4089;1.1205,2.5289,-1.3522;1.9551,1.7018,-2.1039;-4.3536,-.2523,.0734;4.8277,.0575,1.4555;4.1691,.2627,-.1592;3.4472,1.8698,2.3414;2.5233,1.9698,.8563;1.9677,-.483,.527;2.4025,-.4908,2.2206;4.5518,2.7214,-.3856;5.509,2.6125,1.0798;3.6926,-2.3166,.1252;4.0397,-2.3144,1.8458;3.0873,4.4492,.7075;4.0661,4.3556,2.157;2.5506,-4.1624,1.4644;1.5817,-2.9254,2.2796;4.7614,6.3159,.7589;5.0927,5.2434,-.6063;6.0823,5.1454,.8528;.0067,-1.0683,-2.2256;-.7598,2.703,-.3212;-3.734,-2.3252,.3227;2.1834,-.2425,-2.999;1.4334,3.5377,-1.1088;2.9173,2.0654,-2.4456; Gaussian 16 GINC-CIBELES21 ALCAMI Optimization pyridate CONF62 gas EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0033,-.5357,.5759;.9126,-3.3037,.0047;-1.253,-2.0474,-.4577;-.3075,-1.466,1.5322;-2.8013,1.259,-.6445;-4.0367,.9895,-.2408;3.9162,.3285,.9068;3.5243,1.7689,1.2514;2.7976,-.6704,1.2141;4.4967,2.8174,.7071;3.2472,-2.1292,1.1091;4.1058,4.2545,1.0657;2.1411,-3.1546,1.371;5.0624,5.3004,.4867;-.2877,-2.1132,.527;-2.1796,-1.0201,-.3708;-1.8612,.3075,-.7319;-.5263,.7559,-1.198;.314,-.0658,-1.9631;-.1088,2.0627,-.902;-3.4554,-1.3208,.0359;1.5464,.4062,-2.4089;1.1205,2.5289,-1.3522;1.9551,1.7018,-2.1039;-4.3536,-.2523,.0734;4.8277,.0575,1.4555;4.1691,.2627,-.1592;3.4472,1.8698,2.3414;2.5233,1.9698,.8563;1.9677,-.483,.527;2.4025,-.4908,2.2206;4.5518,2.7214,-.3856;5.509,2.6125,1.0798;3.6926,-2.3166,.1252;4.0397,-2.3144,1.8458;3.0873,4.4492,.7075;4.0661,4.3556,2.157;2.5506,-4.1624,1.4644;1.5817,-2.9254,2.2796;4.7614,6.3159,.7589;5.0927,5.2434,-.6063;6.0823,5.1454,.8528;.0067,-1.0683,-2.2256;-.7598,2.703,-.3212;-3.734,-2.3252,.3227;2.1835,-.2425,-2.999;1.4334,3.5377,-1.1088;2.9173,2.0654,-2.4456; Optimization pyridate CONF62 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7477 1.8435 1.7694 1.3805 1.3862 1.1958 1.3274 1.3405 1.3195 1.532 1.5309 1.0978 1.0976 1.53 1.0974 1.0947 1.5301 1.0936 1.0961 1.5319 1.0983 1.098 1.5308 1.0961 1.0977 1.5311 1.0971 1.0967 1.0918 1.0914 1.0936 1.0949 1.0947 1.4122 1.3724 1.4833 1.4024 1.4035 1.3929 1.081 1.3897 1.0822 1.3963 1.081 1.3924 1.0839 1.3949 1.0839 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 100.3034 117.2586 121.8968 119.1474 112.4198 109.3944 109.4982 110.1972 108.912 106.226 113.684 109.138 108.9809 109.5694 109.0881 106.1015 113.1767 108.4583 109.9227 110.0757 108.9754 105.9831 113.4206 109.0192 109.7176 109.1276 109.3165 105.9673 114.4885 110.1186 109.0844 109.4341 107.0826 106.2707 113.1385 109.0798 109.186 109.5903 109.6343 105.9581 114.1348 103.8081 107.0027 111.2174 111.8502 108.3549 111.6103 111.0542 111.0333 107.7269 107.7373 107.4952 107.2088 128.578 124.2128 121.9981 118.535 119.4281 119.5072 115.916 124.5716 122.2489 118.8752 118.8399 120.4151 120.3659 119.2134 120.4778 119.0243 120.4975 115.9927 121.4491 122.5516 120.3238 119.4397 120.236 120.3258 119.6592 120.0126 119.6145 120.2464 120.1389 116.6017 119.3899 124.0061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 -91.0739 147.6947 33.2227 176.3181 -3.9056 -169.5659 10.6455 76.7258 -105.5527 -0.57 -0.7959 179.9988 -179.2077 1.3503 -168.5538 68.8056 -46.6495 68.6811 -53.9595 -169.4146 -47.3533 -169.994 74.5509 -169.9895 67.5615 -47.8899 -47.6773 -170.1263 74.4223 68.4751 -53.9739 -169.4253 -179.4862 58.709 -56.926 -57.0832 -178.888 65.477 58.669 -63.1358 -178.7708 -178.3216 -54.5268 61.7349 -56.7776 67.0172 -176.721 59.0509 -177.1543 -60.8926 -178.469 -56.2181 59.1467 -56.7246 65.5263 -179.1089 58.7492 -178.9999 -63.6351 73.3946 -169.573 -48.2663 -50.7654 66.267 -172.4263 -165.5521 -48.5197 72.787 -179.9058 59.8676 -59.6803 58.1288 -62.0978 178.3543 -57.7717 -177.9983 62.4538 179.1391 -1.729 1.4373 -179.4308 -178.4968 2.4166 -0.7153 -179.8019 -147.0773 30.711 33.7626 -148.4491 178.3916 -0.7415 0.6025 -178.5305 -178.3167 1.4602 -0.452 179.3249 -0.2617 179.9869 178.8813 -0.8701 -0.041 -179.4867 -179.8146 0.7397 179.8963 -0.6763 -1.0281 178.3992 -0.2384 179.5757 179.511 -0.6749 0.3894 -179.4248 179.8332 0.0189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00198 0.00234 0.00261 0.00283 0.00302 0.00360 0.00372 0.00650 0.00808 0.01221 0.01537 0.01562 0.01695 0.01734 0.01849 0.02168 0.02297 0.02403 0.02462 0.02499 0.02669 0.02735 0.02818 0.02893 0.03037 0.03182 0.03301 0.03503 0.03630 0.03694 0.03795 0.03840 0.03873 0.03887 0.03892 0.03958 0.03996 0.04043 0.04215 0.04245 0.04556 0.04591 0.05672 0.06941 0.07116 0.07318 0.07406 0.07466 0.07658 0.08268 0.09007 0.09573 0.10191 0.10624 0.11026 0.11117 0.11657 0.12040 0.12100 0.12107 0.12270 0.12811 0.12920 0.13628 0.13713 0.13968 0.14947 0.15529 0.15869 0.16083 0.16459 0.16998 0.17667 0.17964 0.18705 0.19144 0.19366 0.19441 0.19836 0.19927 0.20356 0.21047 0.21420 0.22121 0.22823 0.23382 0.24386 0.24765 0.26528 0.26984 0.27472 0.27695 0.28098 0.28288 0.28728 0.29737 0.30929 0.31247 0.31658 0.31767 0.31967 0.32038 0.32184 0.32242 0.32612 0.32722 0.32819 0.32872 0.33051 0.33085 0.33179 0.33307 0.33372 0.33599 0.33886 0.34067 0.34419 0.35058 0.35577 0.35639 0.35778 0.36419 0.36548 0.36931 0.38402 0.40811 0.41403 0.41790 0.43547 0.45837 0.46354 0.48543 0.49976 0.50666 0.53199 0.54943 0.88168 1.65165 Angle between quadratic step and forces= 70.55 degrees. 1 2 0.00013275 0.00000002 0.00000000 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 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 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 3.30268 3.48370 3.34371 2.60875 2.61945 2.25965 2.50834 2.53311 2.49348 2.89514 2.89302 2.07460 2.07411 2.89131 2.07380 2.06876 2.89150 2.06651 2.07129 2.89489 2.07552 2.07498 2.89286 2.07130 2.07439 2.89327 2.07316 2.07237 2.06319 2.06237 2.06652 2.06912 2.06869 2.66876 2.59343 2.80306 2.65006 2.65218 2.63218 2.04277 2.62613 2.04498 2.63870 2.04289 2.63121 2.04827 2.63599 2.04819 2.04833 1.75063 2.04655 2.12750 2.07951 1.96210 1.90929 1.91110 1.92330 1.90087 1.85399 1.98416 1.90482 1.90208 1.91235 1.90395 1.85182 1.97531 1.89295 1.91851 1.92118 1.90198 1.84975 1.97956 1.90274 1.91493 1.90464 1.90793 1.84948 1.99820 1.92193 1.90388 1.90998 1.86894 1.85477 1.97464 1.90380 1.90566 1.91271 1.91348 1.84932 1.99203 1.81179 1.86755 1.94111 1.95215 1.89115 1.94797 1.93826 1.93790 1.88019 1.88037 1.87614 1.87115 2.24411 2.16792 2.12927 2.06883 2.08441 2.08579 2.02312 2.17418 2.13365 2.07476 2.07415 2.10164 2.10078 2.08067 2.10273 2.07737 2.10308 2.02445 2.11969 2.13893 2.10005 2.08462 2.09851 2.10008 2.08845 2.09462 2.08767 2.09870 2.09682 2.03508 2.08375 2.16431 -1.58954 2.57776 0.57985 3.07733 -0.06817 -2.95948 0.18580 1.33912 -1.84224 -0.00995 -0.01389 3.14157 -3.12776 0.02357 -2.94182 1.20088 -0.81419 1.19871 -0.94177 -2.95684 -0.82647 -2.96695 1.30116 -2.96688 1.17917 -0.83584 -0.83213 -2.96926 1.29891 1.19512 -0.94202 -2.95703 -3.13262 1.02466 -0.99355 -0.99629 -3.12218 1.14279 1.02397 -1.10193 -3.12014 -3.11230 -0.95167 1.07748 -0.99096 1.16967 -3.08436 1.03063 -3.09193 -1.06278 -3.11487 -0.98119 1.03230 -0.99003 1.14365 -3.12604 1.02537 -3.12414 -1.11064 1.28098 -2.95961 -0.84241 -0.88602 1.15658 -3.00941 -2.88943 -0.84683 1.27037 -3.13995 1.04489 -1.04162 1.01454 -1.08381 3.11287 -1.00831 -3.10666 1.09002 3.12657 -0.03018 0.02509 -3.13166 -3.11536 0.04218 -0.01248 -3.13814 -2.56698 0.53601 0.58927 -2.59092 3.11352 -0.01294 0.01052 -3.11595 -3.11221 0.02549 -0.00789 3.12981 -0.00457 3.14136 3.12207 -0.01519 -0.00072 -3.13263 -3.13836 0.01291 3.13978 -0.01180 -0.01794 3.11365 -0.00416 3.13419 3.13306 -0.01178 0.00680 -3.13155 3.13868 0.00033 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 3.30270 3.48374 3.34370 2.60876 2.61949 2.25965 2.50831 2.53314 2.49348 2.89513 2.89302 2.07460 2.07411 2.89131 2.07380 2.06876 2.89150 2.06651 2.07129 2.89489 2.07553 2.07498 2.89284 2.07130 2.07439 2.89327 2.07316 2.07238 2.06318 2.06237 2.06652 2.06912 2.06869 2.66875 2.59343 2.80305 2.65006 2.65218 2.63218 2.04277 2.62613 2.04498 2.63869 2.04288 2.63121 2.04827 2.63599 2.04819 2.04833 1.75063 2.04653 2.12751 2.07953 1.96210 1.90929 1.91110 1.92331 1.90087 1.85399 1.98416 1.90482 1.90207 1.91235 1.90395 1.85182 1.97531 1.89295 1.91851 1.92118 1.90198 1.84975 1.97956 1.90275 1.91493 1.90464 1.90793 1.84948 1.99819 1.92193 1.90388 1.90999 1.86895 1.85476 1.97464 1.90381 1.90566 1.91271 1.91348 1.84932 1.99202 1.81177 1.86753 1.94114 1.95217 1.89116 1.94797 1.93826 1.93790 1.88019 1.88037 1.87614 1.87113 2.24411 2.16793 2.12929 2.06879 2.08443 2.08577 2.02311 2.17422 2.13364 2.07478 2.07414 2.10165 2.10079 2.08065 2.10274 2.07736 2.10307 2.02445 2.11968 2.13895 2.10005 2.08461 2.09852 2.10008 2.08844 2.09462 2.08766 2.09870 2.09682 2.03509 2.08375 2.16431 -1.58952 2.57776 0.57986 3.07734 -0.06816 -2.95940 0.18589 1.33895 -1.84241 -0.00999 -0.01393 3.14146 -3.12770 0.02364 -2.94183 1.20087 -0.81420 1.19870 -0.94179 -2.95686 -0.82648 -2.96697 1.30115 -2.96694 1.17911 -0.83589 -0.83219 -2.96933 1.29885 1.19506 -0.94208 -2.95709 -3.13261 1.02468 -0.99353 -0.99627 -3.12216 1.14281 1.02399 -1.10191 -3.12012 -3.11229 -0.95166 1.07748 -0.99095 1.16968 -3.08436 1.03064 -3.09192 -1.06278 -3.11490 -0.98122 1.03228 -0.99006 1.14362 -3.12607 1.02534 -3.12416 -1.11067 1.28107 -2.95954 -0.84229 -0.88594 1.15665 -3.00930 -2.88934 -0.84676 1.27048 -3.14000 1.04484 -1.04167 1.01448 -1.08387 3.11281 -1.00836 -3.10671 1.08997 3.12665 -0.03002 0.02517 -3.13150 -3.11540 0.04215 -0.01253 -3.13816 -2.56706 0.53593 0.58912 -2.59108 3.11352 -0.01294 0.01053 -3.11594 -3.11221 0.02550 -0.00789 3.12981 -0.00457 3.14135 3.12206 -0.01519 -0.00072 -3.13263 -3.13837 0.01291 3.13976 -0.01183 -0.01799 3.11361 -0.00416 3.13419 3.13306 -0.01178 0.00681 -3.13155 3.13868 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000411 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.262740e-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 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7477 1.8435 1.7694 1.3805 1.3862 1.1958 1.3274 1.3405 1.3195 1.532 1.5309 1.0978 1.0976 1.53 1.0974 1.0947 1.5301 1.0936 1.0961 1.5319 1.0983 1.098 1.5308 1.0961 1.0977 1.5311 1.0971 1.0967 1.0918 1.0914 1.0936 1.0949 1.0947 1.4122 1.3724 1.4833 1.4024 1.4035 1.3929 1.081 1.3897 1.0822 1.3963 1.081 1.3924 1.0839 1.3949 1.0839 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 100.3034 117.2586 121.8968 119.1474 112.4198 109.3944 109.4982 110.1972 108.912 106.226 113.684 109.138 108.9809 109.5694 109.0881 106.1015 113.1767 108.4583 109.9227 110.0757 108.9754 105.9831 113.4206 109.0192 109.7176 109.1276 109.3165 105.9673 114.4885 110.1186 109.0844 109.4341 107.0826 106.2707 113.1385 109.0798 109.186 109.5903 109.6343 105.9581 114.1348 103.8081 107.0027 111.2174 111.8502 108.3549 111.6103 111.0542 111.0333 107.7269 107.7373 107.4952 107.2088 128.578 124.2128 121.9981 118.535 119.4281 119.5072 115.916 124.5716 122.2489 118.8752 118.8399 120.4151 120.3659 119.2134 120.4778 119.0243 120.4975 115.9927 121.4491 122.5516 120.3238 119.4397 120.236 120.3258 119.6592 120.0126 119.6145 120.2464 120.1389 116.6017 119.3899 124.0061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 -91.0739 147.6947 33.2227 176.3181 -3.9056 -169.5659 10.6455 76.7258 -105.5527 -0.57 -0.7959 179.9988 -179.2077 1.3503 -168.5538 68.8056 -46.6495 68.6811 -53.9595 -169.4146 -47.3533 -169.994 74.5509 -169.9895 67.5615 -47.8899 -47.6773 -170.1263 74.4223 68.4751 -53.9739 -169.4253 -179.4862 58.709 -56.926 -57.0832 -178.888 65.477 58.669 -63.1358 -178.7708 -178.3216 -54.5268 61.7349 -56.7776 67.0172 -176.721 59.0509 -177.1543 -60.8926 -178.469 -56.2181 59.1467 -56.7246 65.5263 -179.1089 58.7492 -178.9999 -63.6351 73.3946 -169.573 -48.2663 -50.7654 66.267 -172.4263 -165.5521 -48.5197 72.787 -179.9058 59.8676 -59.6803 58.1288 -62.0978 178.3543 -57.7717 -177.9983 62.4538 179.1391 -1.729 1.4373 -179.4308 -178.4968 2.4166 -0.7153 -179.8019 -147.0773 30.711 33.7626 -148.4491 178.3916 -0.7415 0.6025 -178.5305 -178.3167 1.4602 -0.452 179.3249 -0.2617 179.9869 178.8813 -0.8701 -0.041 -179.4867 -179.8146 0.7397 179.8963 -0.6763 -1.0281 178.3992 -0.2384 179.5757 179.511 -0.6749 0.3894 -179.4248 179.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 729 A 704 A 704 1115 729 100 100 2496.6969403079 48 48 48 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 -0.0575161236 0.000000 7.471068 0.000000 5.091042 2.545961 0.000000 5.849886 2.683165 2.278570 0.000000 3.868269 5.918881 3.655747 4.287519 0.000000 2.619310 6.556447 4.125339 4.804114 1.327358 0.000000 9.962586 4.798852 5.850436 4.631595 6.956847 8.062449 0.000000 9.825590 5.840129 6.348818 5.022590 6.623249 7.746147 1.532040 0.000000 8.824959 3.456888 4.593232 3.221145 6.206791 7.181845 1.530921 2.545568 0.000000 11.023119 7.127914 7.621094 6.489087 7.583892 8.778269 2.563445 1.530014 3.912629 0.000000 9.401849 2.837206 4.765855 3.640770 7.151202 8.037636 2.555157 3.910544 1.530116 5.117747 0.000000 11.197349 8.273461 8.411411 7.240148 7.720508 8.869527 3.933820 2.559482 5.097920 1.531910 6.441368 0.000000 8.591948 1.843492 4.011269 2.978808 6.926034 7.611606 3.936802 5.115494 2.574213 6.453957 1.530835 7.671261 0.000000 12.510673 9.564766 9.734762 8.701335 8.913434 10.094869 5.119586 3.927081 6.427246 2.556203 7.673434 1.531052 8.989041 0.000000 5.929449 1.769413 1.380489 1.195755 4.366057 4.926546 4.876406 5.488798 3.474556 6.872637 3.582565 7.755088 2.774192 9.142571 0.000000 3.968775 3.862306 1.386153 2.706450 2.378252 2.739360 6.372640 6.553231 5.235101 7.775675 5.733278 8.330223 5.124306 9.650442 2.362209 0.000000 4.424739 4.612745 2.447548 3.268876 1.340463 2.332173 6.005394 5.922235 5.142692 6.985188 5.951700 7.376735 5.694474 8.622650 3.149676 1.412249 0.000000 5.900197 4.471834 2.989016 3.526869 2.394801 3.646039 4.934490 4.840789 4.347479 5.754102 5.280703 6.230729 5.385802 7.397599 3.356198 2.563592 1.483314 0.000000 6.824648 3.836002 2.940810 3.816321 3.633034 4.796719 4.622522 4.899463 4.077732 5.739089 4.722245 6.497432 4.898518 7.572595 3.279404 3.108799 2.527195 1.402351 0.000000 6.609161 5.537486 4.289416 4.291437 2.821642 4.125211 4.741307 4.233508 4.516019 4.936499 5.734029 5.141901 6.119527 6.257167 4.417229 3.751580 2.486074 1.403474 2.415588 0.000000 2.720197 4.797114 2.371145 3.488424 2.747075 2.398275 7.603936 7.729159 6.396139 8.989457 6.835961 9.450771 6.038749 10.797964 3.302026 1.372382 2.404667 3.796682 4.447456 4.850511 0.000000 8.172737 4.471057 4.202759 4.740702 4.768921 6.017598 4.076254 4.377964 3.981214 4.922151 4.657978 5.782176 5.226873 6.685819 4.281379 4.480106 3.799148 2.425802 1.392891 2.784674 5.829015 0.000000 7.991126 5.992014 5.232198 5.130154 4.182566 5.495617 4.214382 3.624139 4.431024 3.965159 5.681445 4.211448 6.384337 5.157612 5.202262 4.944680 3.769621 2.424763 2.784960 1.389690 6.138905 2.409154 0.000000 8.690450 5.530676 5.201720 5.326899 4.994909 6.315076 3.846593 3.704690 4.164855 3.950442 5.164229 4.603118 5.974454 5.414460 5.148381 5.244870 4.288425 2.805854 2.416039 2.415479 6.556569 1.392377 1.394904 0.000000 1.747704 6.086713 3.621874 4.468939 2.282333 1.319492 8.331942 8.217862 7.253567 9.388852 7.897279 9.636242 7.231037 10.939039 4.494415 2.347948 2.678380 4.157003 5.095922 4.932386 1.396338 6.434635 6.303388 6.954009 0.000000 10.882767 5.360100 6.713063 5.356968 8.003422 9.073197 1.097830 2.160880 2.170132 2.878648 2.720197 4.276465 4.188318 5.336868 5.633920 7.321106 7.041900 6.016149 5.663485 5.826424 8.516111 5.081517 5.266329 4.860534 9.289819 0.000000 10.230065 4.832267 5.901178 5.088143 7.057906 8.238282 1.097570 2.162016 2.153508 2.717443 2.859967 4.176071 4.258142 5.156969 5.096895 6.480438 6.057563 4.834134 4.268853 4.700191 7.789607 3.458302 3.981552 3.279394 8.541319 1.755927 0.000000 9.910337 6.216941 6.728395 5.087278 6.952140 7.965638 2.157278 1.097409 2.854094 2.161027 4.189390 2.783510 5.281307 4.221101 5.753792 6.882498 6.329716 5.436650 5.664982 4.816818 7.946139 5.321698 4.414806 4.692047 8.396344 2.444403 3.058971 0.000000 8.891472 5.579371 5.667821 4.502752 5.577510 6.722941 2.153283 1.094743 2.678397 2.152884 4.170072 2.787205 5.164289 4.204384 4.967961 5.706353 4.950687 3.872178 4.119849 3.166699 6.873535 3.749722 2.675416 3.026115 7.269192 3.053853 2.579545 1.751899 0.000000 7.971291 3.056534 3.713434 2.674582 5.210615 6.229807 2.144688 2.831792 1.093550 4.161834 2.164680 5.225561 2.807063 6.559504 2.782848 4.277228 4.107348 3.275766 3.018159 3.582529 5.509361 3.096357 3.649790 3.419831 6.341696 3.055117 2.423421 3.319192 2.536407 0.000000 8.565267 3.878473 4.791533 2.961264 6.192749 7.050734 2.165335 2.702611 1.096078 4.197621 2.152514 5.172352 2.808152 6.604511 3.568981 5.290655 5.247259 4.671072 4.695259 4.751554 6.306872 4.792613 4.850452 4.869157 7.093050 2.601406 3.058085 2.584300 2.816068 1.748521 0.000000 11.087925 7.049694 7.512742 6.695139 7.501518 8.762535 2.792858 2.154650 4.140109 1.098320 5.240622 2.157706 6.589682 2.770024 6.901188 7.701346 6.860970 5.505461 5.311796 4.735111 8.979512 4.299558 3.569994 3.276398 9.399886 3.249951 2.498609 3.062958 2.494376 4.216462 4.661497 0.000000 11.945632 7.568713 8.354835 7.118376 8.594545 9.772349 2.789923 2.163383 4.260030 1.098030 5.253640 2.159916 6.684846 2.788551 7.499339 8.626441 7.931934 6.712727 6.589410 5.982426 9.844873 5.721988 5.018014 4.857523 10.319399 2.670901 2.975324 2.528719 3.062299 4.735938 4.536799 1.753706 0.000000 9.868369 2.952585 4.987117 4.324858 7.453073 8.414633 2.767155 4.241174 2.167121 5.228991 1.096087 6.650900 2.159034 7.747600 4.005717 6.034066 6.202045 5.384256 4.565317 5.889288 7.217611 4.294321 5.681302 4.912753 8.306911 2.948567 2.638234 4.743154 4.502698 2.549223 3.064010 5.136143 5.339139 0.000000 10.277970 3.761248 5.778370 4.440310 8.109858 8.972014 2.807475 4.158429 2.155133 5.276423 1.097721 6.615436 2.129718 7.802496 4.528339 6.728125 6.952639 6.288039 5.783098 6.627132 7.774251 5.632034 6.496639 6.006259 8.822680 2.529659 3.267732 4.254967 4.651096 3.063684 2.479187 5.531776 5.198139 1.755167 0.000000 10.368515 8.082795 7.899466 6.869842 6.832345 7.976270 4.207968 2.769598 5.152780 2.156165 6.592591 1.097071 7.691104 2.161954 7.381633 7.669234 6.611635 5.507282 5.933658 4.301292 8.749359 5.332209 3.434860 4.090745 8.824551 4.782824 4.410043 3.074451 2.547139 5.060948 5.211722 2.514897 3.062095 6.817688 6.924534 0.000000 11.305624 8.558189 8.725107 7.308204 8.037296 9.095912 4.219364 2.793683 5.268707 2.157220 6.619779 1.096654 7.792697 2.162205 7.966047 8.619579 7.737309 6.730857 7.113490 5.660785 9.658849 6.541721 4.932312 5.445571 9.821622 4.421068 4.704008 2.568286 3.124796 5.520208 5.124382 3.061248 2.506124 6.984642 6.677337 1.751503 0.000000 9.333302 2.356102 4.757648 3.929891 7.904556 8.534731 4.726906 6.014429 3.509589 7.285408 2.178351 8.568641 1.091791 9.839160 3.624077 5.967958 6.653392 6.383180 5.790703 7.171014 6.796132 6.073067 7.399434 6.890265 8.055495 4.795005 4.983610 6.161188 6.162254 3.841340 3.751523 7.403583 7.402650 2.550405 2.403651 8.661400 8.679396 0.000000 8.132909 2.401283 4.037246 2.501509 6.728325 7.296892 4.233508 5.183382 2.774636 6.629407 2.185890 7.706880 1.091359 9.110084 2.688126 4.980143 5.601280 5.485364 5.271149 6.153137 5.742916 5.751725 6.569027 6.384782 6.873111 4.484758 4.775581 5.145679 5.184098 3.030800 2.569897 6.914531 6.894353 3.077035 2.569677 7.689146 7.694157 1.770171 0.000000 12.761541 10.388455 10.372922 9.319343 9.205203 10.333296 6.048580 4.737954 7.271370 3.508923 8.586936 2.184773 9.845348 1.093553 9.828385 10.162263 9.065458 7.918553 8.241007 6.675866 11.240903 7.436136 5.661634 6.112359 11.255814 6.297429 6.151071 4.898895 4.889553 7.354209 7.350675 3.778141 3.791685 8.721430 8.728399 2.507941 2.506194 10.732170 9.890643 0.000000 12.566482 9.534145 9.666677 8.874200 8.842586 10.078449 5.275373 4.240612 6.599582 2.822397 7.791233 2.178873 9.118517 1.094930 9.184345 9.600713 8.528505 7.215333 7.270730 6.104068 10.796798 6.262913 4.868561 4.962863 10.949693 5.587027 5.085322 4.772586 4.411085 6.621319 6.936087 2.588771 3.152390 7.723207 8.015102 2.525536 3.078634 9.960817 9.347966 1.767449 0.000000 13.357177 9.941545 10.356678 9.219707 9.811452 10.993757 5.281838 4.254804 6.689139 2.820542 7.811793 2.178440 9.202832 1.094703 9.662883 10.381292 9.434866 8.194401 8.267960 7.135299 11.551961 7.326243 6.027250 6.134705 11.774985 5.274923 5.341004 4.459776 4.769881 6.979698 6.868720 3.122853 2.606883 7.869019 7.797956 3.078283 2.527851 9.974078 9.350398 1.767384 1.765764 0.000000 6.652212 3.285123 2.381322 3.791892 3.975081 4.952056 5.200767 5.702038 4.447344 6.622681 4.769359 7.481251 4.673787 8.571920 2.958924 2.867536 2.759172 2.160505 1.080987 3.401280 4.143003 2.139727 3.865714 3.388925 4.996312 6.169302 4.833945 6.428673 5.006157 3.430031 5.083526 6.197224 7.399345 4.546522 5.864636 6.966848 8.068795 5.446199 5.121190 9.275878 8.266042 9.219610 0.000000 6.228038 6.243662 4.777823 4.584724 2.521372 3.698764 5.386182 4.658160 5.137234 5.357277 6.438266 5.291957 6.751997 6.426230 4.912997 3.984969 2.668368 2.148156 3.393355 1.082159 4.856402 3.866801 2.151449 3.398680 4.669527 6.432293 5.502232 5.047943 3.564034 4.278903 5.163376 5.311938 6.424038 6.724474 7.273527 4.348288 5.671096 7.828119 6.627564 6.686038 6.386409 7.359207 4.293852 0.000000 2.900965 4.759159 2.615701 3.733897 3.827815 3.375792 8.118486 8.384944 6.796642 9.712767 7.028125 10.261971 6.025306 11.642727 3.458872 2.144813 3.398634 4.700527 5.168814 5.821991 1.081049 6.542521 7.066405 7.380463 2.177806 8.958955 8.329947 8.558216 7.608228 5.995404 6.680102 9.727476 10.506567 7.429283 7.921499 9.621394 10.432608 6.646462 5.696178 12.125635 11.664353 12.347143 4.697514 5.877333 0.000000 8.938048 4.473109 4.639480 5.313580 5.713648 6.914874 4.310891 4.889701 4.279036 5.333766 4.644091 6.359293 5.251604 7.152753 4.694543 5.152556 4.669189 3.403384 2.144548 3.868544 6.493876 1.083897 3.394467 2.152555 7.223037 5.188887 3.501723 5.880373 4.457881 3.540765 5.230060 4.606870 5.987224 4.042312 5.586604 6.047060 7.160370 5.951674 5.951807 7.986229 6.654551 7.685504 2.453268 4.950649 7.098459 0.000000 8.644935 6.950977 6.231629 5.919665 4.831165 6.096598 4.530564 3.615358 4.996474 3.633194 6.349998 3.519146 7.171942 4.338464 6.129456 5.862780 4.629299 3.403944 3.868807 2.143984 6.986801 3.392553 1.083858 2.152431 7.017831 5.496230 4.371653 4.329078 2.740032 4.373496 5.315308 3.303576 4.717674 6.395239 7.054726 2.620176 4.273814 8.195128 7.298933 4.720430 4.068468 5.295779 4.949571 2.475271 7.945087 4.292445 0.000000 9.771046 6.233075 6.185344 6.220458 6.049541 7.374109 3.905559 3.758192 4.570834 3.605482 5.508143 4.305131 6.512904 4.864631 6.047281 6.309110 5.372298 3.889757 3.398845 3.397101 7.631293 2.152693 2.153830 1.083931 8.036368 4.785398 3.169282 4.820221 3.326709 4.029014 5.345344 2.710217 4.409585 5.139284 6.233670 3.956429 5.267680 7.362628 7.001439 5.633455 4.267830 5.512065 4.282634 4.294277 8.436940 2.484208 2.481279 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0066,-1.5342,-1.0995;-.6326,3.3652,.6132;-2.2003,1.3594,.6491;-1.0192,1.5169,-1.2931;-2.4263,-2.2582,.1736;-3.6547,-2.3788,-.3147;3.5362,1.2628,-.4959;3.7191,-.1368,-1.0916;2.1428,1.8357,-.768;4.9843,-.8494,-.6095;2.0175,3.3154,-.3989;5.1676,-2.2431,-1.2184;.624,3.9089,-.6212;6.4156,-2.9652,-.7034;-1.2844,1.9387,-.2061;-2.6777,.1027,.3113;-1.9085,-1.0662,.502;-.5246,-1.0853,1.0355;-.0817,-.1687,2;.3583,-2.0829,.5938;-3.9549,-.0032,-.1796;1.2166,-.2423,2.4991;1.6515,-2.1532,1.0978;2.0876,-1.2311,2.0493;-4.3929,-1.2964,-.4719;4.3069,1.9336,-.8976;3.699,1.2234,.5888;3.7334,-.0627,-2.1864;2.8462,-.7477,-.84;1.4108,1.2461,-.2091;1.8873,1.7095,-1.8264;4.9512,-.9363,.4848;5.8652,-.2348,-.8373;2.3179,3.4706,.6437;2.7178,3.8985,-1.0109;4.2779,-2.848,-1.004;5.2168,-2.1557,-2.3105;.6366,4.9958,-.5188;.2298,3.6613,-1.6083;6.523,-3.9554,-1.1548;6.3739,-3.0966,.3828;7.3217,-2.3948,-.9314;-.7486,.5949,2.375;.0161,-2.7986,-.1422;-4.5713,.8701,-.3412;1.5424,.4745,3.244;2.325,-2.9239,.7412;3.0999,-1.283,2.4335; 0.2555365 0.1097528 0.0876386 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57165872742 -1856.57165873 1 1.850642512035e+03 -9.355249153833e+03 3.151395558886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414500794 LenY= 1413968624 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14872 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.86% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.64D+02 9.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 1.01D+02 1.71D+00. 144 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 9.66D-01 8.76D-02. 144 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 5.89D-03 8.87D-03. 144 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 2.04D-05 3.48D-04. 126 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 3.92D-08 1.48D-05. 45 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 5.63D-11 6.34D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 6.92D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 894 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.779 5.010 274.531 32.171 14.209 208.301 490.909 9.510 423.069 56.153 48.767 361.191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79803.700S 2024-09-20T18:45:42.000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16671 -10.16668 -10.16579 -10.16436 -10.16110 -10.15977 -9.48560 -7.97152 -7.25035 -7.24049 -7.23982 -5.93526 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91016 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78672 -0.76904 -0.76412 -0.75488 -0.72003 -0.69677 -0.68637 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52920 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46497 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 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1.75512 1.75764 1.76832 1.77250 1.77629 1.77962 1.78600 1.79058 1.80209 1.80620 1.81805 1.82382 1.83379 1.84243 1.85084 1.85730 1.86004 1.86308 1.87504 1.88737 1.89814 1.91203 1.92264 1.92571 1.93198 1.94408 1.94667 1.96057 1.97005 1.97169 1.97490 1.98873 1.99457 2.00337 2.01311 2.02236 2.03553 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08846 2.10395 2.11178 2.13180 2.13602 2.14647 2.16083 2.16941 2.18697 2.19865 2.21199 2.22651 2.23211 2.24457 2.25566 2.26856 2.27298 2.28150 2.29034 2.30715 2.32187 2.33384 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42582 2.43311 2.43565 2.44039 2.45443 2.46128 2.46621 2.47768 2.48156 2.49738 2.51003 2.52206 2.52722 2.53153 2.55217 2.55993 2.57190 2.57709 2.58323 2.59995 2.60879 2.61789 2.62369 2.63094 2.63934 2.64366 2.64511 2.65755 2.66641 2.67797 2.68764 2.69420 2.69552 2.70171 2.71262 2.71977 2.72690 2.73190 2.73493 2.74321 2.74558 2.75948 2.77035 2.77437 2.78368 2.78977 2.80046 2.80470 2.81162 2.81625 2.82319 2.82777 2.83824 2.85856 2.86151 2.87327 2.87920 2.89025 2.90126 2.90705 2.91388 2.92736 2.94005 2.94302 2.95009 2.95700 2.96199 2.97676 2.98973 3.00251 3.00764 3.02876 3.03158 3.04028 3.05411 3.06480 3.09021 3.09730 3.11207 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27115 3.28578 3.30621 3.33745 3.36985 3.38258 3.41417 3.42172 3.44266 3.51432 3.51955 3.53771 3.55575 3.57970 3.59243 3.64691 3.68868 3.70973 3.76260 3.77018 3.79359 3.80859 3.81202 3.82193 3.83506 3.84886 3.85732 3.87782 3.88998 3.98764 4.01617 4.02291 4.03330 4.04514 4.05500 4.06413 4.08218 4.11851 4.14801 4.17025 4.18098 4.19724 4.27639 4.35531 4.40066 4.43664 4.56374 4.60107 4.83796 5.12385 5.14181 5.21425 5.33029 5.55840 5.64079 5.89757 7.99380 9.77497 17.34473 17.47611 17.51042 23.56906 23.71665 23.78567 23.83758 23.87441 23.88057 23.88714 23.89476 23.91640 23.92018 23.93451 23.95361 23.97054 23.97342 23.99638 24.06202 24.09337 24.09485 24.18454 25.81104 26.05119 26.56783 35.53326 35.60946 49.92030 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560526 0.290642 0.017882 -0.090050 -0.013024 0.170208 -0.394806 0.038785 0.277008 -0.514187 -0.615269 -0.160268 -0.537605 -0.639560 -0.426726 0.000176 -0.629122 0.853047 -0.511821 -0.140740 0.388905 -0.495686 -0.217851 -0.139445 -0.441261 0.136879 0.137973 0.132600 0.163781 0.176548 0.151299 0.127374 0.134642 0.158790 0.150652 0.123607 0.134647 0.197567 0.206903 0.138828 0.129733 0.134621 0.139937 0.144531 0.160635 0.127551 0.134317 0.126828 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O N N C C C C C C C C C C C C C C C C C C C 0.560526 0.290642 0.017882 -0.090050 -0.013024 0.170208 -0.119954 0.335166 0.604855 -0.252172 -0.305828 0.097986 -0.133136 -0.236378 -0.426726 0.000176 -0.629122 0.853047 -0.371884 0.003791 0.549540 -0.368135 -0.083533 -0.012616 -0.441261 0.00000 1.16808051e+00 1.72070225e+00 3.34112877e-01 3.63779023e+02 5.01022414e+00 2.74531218e+02 3.21705898e+01 1.42086087e+01 2.08300663e+02 -2.8743 -0.8084 -0.0018 -0.0014 0.0012 3.3435 11.3152 22.6681 29.1863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2124 22.6612 29.1836 47.2452 56.7552 58.7576 61.3046 79.2869 91.9373 94.5486 107.1605 112.5018 122.1102 154.4207 163.8837 176.3526 182.7791 203.6354 215.2416 254.0127 255.1140 273.5144 279.6338 291.6724 311.1928 325.1499 385.5921 390.2825 416.7869 455.2375 471.6450 479.3876 491.7104 505.6018 526.9754 561.8880 594.9942 630.2666 635.8577 646.1855 659.2816 694.1805 709.7723 737.5110 744.7298 746.8586 754.9714 776.9568 795.0880 830.3482 849.0941 856.1405 864.1397 903.6381 923.6997 934.2293 937.5460 950.0303 984.5855 998.7649 1010.2528 1012.3483 1015.5805 1024.2330 1030.3263 1053.3003 1060.1198 1061.6998 1063.3763 1075.2210 1076.8252 1109.1806 1116.0482 1130.2480 1137.8531 1157.6420 1193.5936 1205.7519 1207.2349 1222.2488 1227.1456 1265.6326 1272.5618 1280.5958 1304.1891 1310.7156 1317.7384 1329.5795 1336.4048 1346.5831 1348.5346 1355.6555 1364.0745 1370.0714 1394.6860 1411.2640 1414.1674 1417.5296 1421.3581 1461.0810 1475.7694 1481.2913 1487.1945 1491.4936 1492.1517 1498.7066 1500.7512 1505.9980 1512.4656 1525.4700 1551.5760 1602.8774 1618.4152 1643.0585 1789.7499 2988.0859 2993.8201 3000.7200 3002.9082 3007.0726 3011.3358 3014.1722 3017.1852 3026.5436 3035.5698 3038.8053 3060.8125 3062.0241 3075.6409 3078.7207 3081.9610 3113.9417 3165.0747 3176.2542 3188.0443 3204.4546 3212.8068 3219.9144 5.6720 4.7658 3.6609 5.0375 5.9255 3.8325 3.3522 3.9803 3.6725 4.1437 4.1629 5.8760 2.0156 2.3754 5.1692 5.0805 2.0723 6.2830 3.9643 1.2359 3.2785 6.9033 4.3339 6.3104 6.2013 3.0648 3.2743 6.1561 2.9426 5.6469 8.9591 2.9856 6.1980 3.1384 6.1606 4.7886 9.1534 6.8697 6.3040 7.8451 7.5429 8.3691 1.7652 1.0757 7.7376 1.1126 3.0505 1.1984 3.1485 1.6434 2.1176 1.8212 1.2569 1.9644 1.9093 1.4354 6.5498 1.4238 2.8559 1.3708 2.1529 1.2999 6.2982 7.5228 1.8196 2.5084 2.2615 3.5650 3.4215 2.3273 2.3884 1.8457 1.7417 1.4547 2.0189 12.2186 1.1210 1.5702 4.1454 1.2447 1.3622 1.3230 1.2811 2.7546 1.2530 4.2061 1.2807 1.1774 1.0616 1.1026 5.1540 1.1441 1.2693 1.6408 1.4276 1.4752 4.9754 1.3069 1.5215 1.0887 2.2909 1.0801 1.0772 1.0684 1.0706 1.0764 1.0392 1.0870 1.0965 2.4451 5.9230 7.9673 5.5028 5.3524 12.5346 1.0581 1.0584 1.0700 1.0613 1.0691 1.0962 1.0360 1.0801 1.0825 1.1008 1.0887 1.0733 1.0859 1.1022 1.0998 1.1010 1.1066 1.0860 1.0900 1.0951 1.0938 1.0928 1.0948 0.0004 0.0014 0.0018 0.0066 0.0112 0.0078 0.0074 0.0147 0.0183 0.0218 0.0282 0.0438 0.0177 0.0334 0.0818 0.0931 0.0408 0.1535 0.1082 0.0470 0.1257 0.3043 0.1997 0.3163 0.3538 0.1909 0.2868 0.5525 0.3012 0.6895 1.1742 0.4043 0.8829 0.4727 1.0080 0.8908 1.9092 1.6078 1.5017 1.9300 1.9316 2.3762 0.5239 0.3447 2.5284 0.3657 1.0244 0.4262 1.1727 0.6676 0.8995 0.7865 0.5530 0.9451 0.9598 0.7381 3.3920 0.7571 1.6312 0.8057 1.2946 0.7849 3.8273 4.6498 1.1381 1.6397 1.4974 2.3676 2.2795 1.5852 1.6317 1.3379 1.2782 1.0949 1.5401 9.6476 0.9410 1.3450 3.5596 1.0956 1.2086 1.2486 1.2224 2.6616 1.2557 4.2575 1.3103 1.2263 1.1171 1.1780 5.5222 1.2388 1.3915 1.8146 1.6361 1.7311 5.8624 1.5472 1.8110 1.3693 2.9396 1.3964 1.4038 1.4004 1.4044 1.4245 1.3790 1.4525 1.4778 3.3523 8.4011 12.0605 8.4921 8.5135 23.6563 5.5661 5.5890 5.6764 5.6388 5.6956 5.8570 5.5453 5.7934 5.8423 5.9763 5.9233 5.9247 5.9986 6.1432 6.1419 6.1616 6.3221 6.4098 6.4791 6.5579 6.6177 6.6461 6.6877 0.0813 0.0451 0.0529 0.0674 1.7321 0.4336 0.2187 0.3098 0.2147 0.4919 0.8027 0.9701 0.1917 0.2653 1.6338 0.1503 0.0757 0.3646 2.5789 0.1289 0.2568 1.0276 6.0812 3.1526 0.7204 0.2912 1.3581 0.5551 0.3756 0.6340 7.1374 0.1402 2.6184 2.0629 15.9892 14.3047 2.3284 1.6816 3.0360 4.7448 18.0501 17.5463 52.1097 11.9941 13.8735 0.0870 27.6466 1.6170 18.9360 2.7155 2.5368 0.8547 1.6044 1.0962 18.0040 3.4287 26.5289 3.4720 2.1335 1.5079 6.4413 0.1979 2.4880 28.7131 2.3552 1.0402 54.1156 500.5792 308.5243 0.8431 33.0213 39.5315 63.8286 0.4058 0.4144 73.5782 0.6697 2.2050 37.9761 11.6627 0.9726 0.3005 0.7461 1.1979 3.3087 23.6198 0.1306 6.7210 1.2790 1.5471 27.7591 0.7718 0.3175 15.5108 0.1484 2.9078 221.1919 1.0698 0.7179 11.6473 9.8946 5.6503 0.7643 6.3064 0.7981 3.1208 7.5775 1.0419 11.3668 4.3482 26.0127 61.4240 6.0659 3.4586 191.6212 1.8836 16.7809 0.9994 32.9132 59.4265 3.5193 47.2161 13.1856 31.3759 21.6357 28.2819 33.1517 16.2843 57.5707 92.4967 41.1562 3.2100 0.0266 9.3810 16.4712 2.8784 2.1318 0.8336 -0.10 0.08 0.10 0.01 -0.02 -0.04 0.01 -0.01 -0.00 0.01 -0.05 -0.01 -0.08 -0.01 -0.01 -0.10 0.02 0.02 0.05 0.05 0.02 0.09 0.04 0.06 0.04 0.01 -0.01 0.12 0.09 0.07 0.01 0.01 -0.05 0.16 0.08 0.12 -0.01 -0.02 -0.06 0.20 0.14 0.13 0.01 -0.03 -0.01 -0.02 -0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.06 -0.06 0.01 -0.07 -0.06 -0.07 -0.08 -0.09 -0.04 0.03 0.04 0.02 -0.11 -0.09 -0.06 -0.11 -0.11 -0.01 -0.13 -0.12 -0.08 0.04 0.05 0.04 0.05 0.01 0.04 0.08 0.02 0.09 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Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0033,-.5357,.5759;.9126,-3.3037,.0047;-1.253,-2.0474,-.4577;-.3075,-1.466,1.5322;-2.8013,1.259,-.6445;-4.0367,.9895,-.2408;3.9162,.3285,.9068;3.5243,1.7689,1.2514;2.7976,-.6704,1.2141;4.4967,2.8174,.7071;3.2472,-2.1292,1.1091;4.1058,4.2545,1.0657;2.1411,-3.1546,1.371;5.0624,5.3004,.4867;-.2877,-2.1132,.527;-2.1796,-1.0201,-.3708;-1.8612,.3075,-.7319;-.5263,.7559,-1.198;.314,-.0658,-1.9631;-.1088,2.0627,-.902;-3.4554,-1.3208,.0359;1.5464,.4062,-2.4089;1.1205,2.5289,-1.3522;1.9551,1.7018,-2.1039;-4.3536,-.2523,.0734;4.8277,.0575,1.4555;4.1691,.2627,-.1592;3.4472,1.8698,2.3414;2.5233,1.9698,.8563;1.9677,-.483,.527;2.4025,-.4908,2.2206;4.5518,2.7214,-.3856;5.509,2.6125,1.0798;3.6926,-2.3166,.1252;4.0397,-2.3144,1.8458;3.0873,4.4492,.7075;4.0661,4.3556,2.157;2.5506,-4.1624,1.4644;1.5817,-2.9254,2.2796;4.7614,6.3159,.7589;5.0927,5.2434,-.6063;6.0823,5.1454,.8528;.0067,-1.0683,-2.2256;-.7598,2.703,-.3212;-3.734,-2.3252,.3227;2.1835,-.2425,-2.999;1.4334,3.5377,-1.1088;2.9173,2.0654,-2.4456; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyridate CONF62 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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4.294321 5.681302 4.912753 8.306911 2.948567 2.638234 4.743154 4.502698 2.549223 3.064010 5.136143 5.339139 0.000000 10.277970 3.761248 5.778370 4.440310 8.109858 8.972014 2.807475 4.158429 2.155133 5.276423 1.097721 6.615436 2.129718 7.802496 4.528339 6.728125 6.952639 6.288039 5.783098 6.627132 7.774251 5.632034 6.496639 6.006259 8.822680 2.529659 3.267732 4.254967 4.651096 3.063684 2.479187 5.531776 5.198139 1.755167 0.000000 10.368515 8.082795 7.899466 6.869842 6.832345 7.976270 4.207968 2.769598 5.152780 2.156165 6.592591 1.097071 7.691104 2.161954 7.381633 7.669234 6.611635 5.507282 5.933658 4.301292 8.749359 5.332209 3.434860 4.090745 8.824551 4.782824 4.410043 3.074451 2.547139 5.060948 5.211722 2.514897 3.062095 6.817688 6.924534 0.000000 11.305624 8.558189 8.725107 7.308204 8.037296 9.095912 4.219364 2.793683 5.268707 2.157220 6.619779 1.096654 7.792697 2.162205 7.966047 8.619579 7.737309 6.730857 7.113490 5.660785 9.658849 6.541721 4.932312 5.445571 9.821622 4.421068 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6.049541 7.374109 3.905559 3.758192 4.570834 3.605482 5.508143 4.305131 6.512904 4.864631 6.047281 6.309110 5.372298 3.889757 3.398845 3.397101 7.631293 2.152693 2.153830 1.083931 8.036368 4.785398 3.169282 4.820221 3.326709 4.029014 5.345344 2.710217 4.409585 5.139284 6.233670 3.956429 5.267680 7.362628 7.001439 5.633455 4.267830 5.512065 4.282634 4.294277 8.436940 2.484208 2.481279 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0066,-1.5342,-1.0995;-.6326,3.3652,.6132;-2.2003,1.3594,.6491;-1.0192,1.5169,-1.2931;-2.4263,-2.2582,.1736;-3.6547,-2.3788,-.3147;3.5362,1.2628,-.4959;3.7191,-.1368,-1.0916;2.1428,1.8357,-.768;4.9843,-.8494,-.6095;2.0175,3.3154,-.3989;5.1676,-2.2431,-1.2184;.624,3.9089,-.6212;6.4156,-2.9652,-.7034;-1.2844,1.9387,-.2061;-2.6777,.1027,.3113;-1.9085,-1.0662,.502;-.5246,-1.0853,1.0355;-.0817,-.1687,2;.3583,-2.0829,.5938;-3.9549,-.0032,-.1796;1.2166,-.2423,2.4991;1.6515,-2.1532,1.0978;2.0876,-1.2311,2.0493;-4.3929,-1.2964,-.4719;4.3069,1.9336,-.8976;3.699,1.2234,.5888;3.7334,-.0627,-2.1864;2.8462,-.7477,-.84;1.4108,1.2461,-.2091;1.8873,1.7095,-1.8264;4.9512,-.9363,.4848;5.8652,-.2348,-.8373;2.3179,3.4706,.6437;2.7178,3.8985,-1.0109;4.2779,-2.848,-1.004;5.2168,-2.1557,-2.3105;.6366,4.9958,-.5188;.2298,3.6613,-1.6083;6.523,-3.9554,-1.1548;6.3739,-3.0966,.3828;7.3217,-2.3948,-.9314;-.7486,.5949,2.375;.0161,-2.7986,-.1422;-4.5713,.8701,-.3412;1.5424,.4745,3.244;2.325,-2.9239,.7412;3.0999,-1.283,2.4335; 0.2555365 0.1097528 0.0876386 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57165872730 -1856.57165873 1 1.850642511948e+03 -9.355249153595e+03 3.151395558736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414500794 LenY= 1413968624 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. 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0.96160 0.96959 0.97159 0.98229 0.98259 0.98451 0.98646 1.00043 1.01361 1.01698 1.02188 1.02601 1.03911 1.04146 1.04534 1.06131 1.06338 1.07334 1.08627 1.09303 1.09707 1.10741 1.12150 1.12229 1.12743 1.14156 1.14597 1.15651 1.16428 1.17518 1.17939 1.20178 1.21543 1.22400 1.23605 1.24161 1.24867 1.25797 1.26552 1.26940 1.27908 1.29760 1.30277 1.30893 1.31425 1.32870 1.33536 1.34063 1.35378 1.35668 1.36076 1.38385 1.41698 1.43925 1.45658 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52804 1.53689 1.53947 1.54385 1.54928 1.55922 1.56114 1.56526 1.57356 1.57878 1.58578 1.59099 1.59377 1.59414 1.60163 1.60414 1.60742 1.61698 1.62132 1.62986 1.63416 1.64084 1.64938 1.65724 1.65963 1.66639 1.67331 1.67674 1.68702 1.69396 1.69494 1.70096 1.70828 1.71752 1.72820 1.73316 1.74126 1.75010 1.75512 1.75764 1.76832 1.77250 1.77629 1.77962 1.78600 1.79058 1.80209 1.80620 1.81805 1.82382 1.83379 1.84243 1.85084 1.85730 1.86004 1.86308 1.87504 1.88737 1.89814 1.91203 1.92264 1.92571 1.93198 1.94408 1.94667 1.96057 1.97005 1.97169 1.97490 1.98873 1.99457 2.00337 2.01311 2.02236 2.03553 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08846 2.10395 2.11178 2.13180 2.13602 2.14647 2.16083 2.16941 2.18697 2.19865 2.21199 2.22651 2.23211 2.24457 2.25566 2.26856 2.27298 2.28150 2.29034 2.30715 2.32187 2.33384 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42582 2.43311 2.43565 2.44039 2.45443 2.46128 2.46621 2.47768 2.48156 2.49738 2.51003 2.52206 2.52722 2.53153 2.55217 2.55993 2.57190 2.57709 2.58323 2.59995 2.60879 2.61789 2.62369 2.63094 2.63934 2.64366 2.64511 2.65755 2.66641 2.67797 2.68764 2.69420 2.69552 2.70171 2.71262 2.71977 2.72690 2.73190 2.73493 2.74321 2.74558 2.75948 2.77035 2.77437 2.78368 2.78977 2.80046 2.80470 2.81162 2.81625 2.82319 2.82777 2.83824 2.85856 2.86151 2.87327 2.87920 2.89025 2.90126 2.90705 2.91388 2.92736 2.94005 2.94302 2.95009 2.95700 2.96199 2.97676 2.98973 3.00251 3.00764 3.02876 3.03158 3.04028 3.05411 3.06480 3.09021 3.09730 3.11207 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27115 3.28578 3.30621 3.33745 3.36985 3.38258 3.41417 3.42172 3.44266 3.51432 3.51955 3.53771 3.55575 3.57970 3.59243 3.64691 3.68868 3.70973 3.76260 3.77018 3.79359 3.80859 3.81202 3.82193 3.83506 3.84886 3.85732 3.87782 3.88998 3.98764 4.01617 4.02291 4.03330 4.04514 4.05500 4.06413 4.08218 4.11851 4.14801 4.17025 4.18098 4.19724 4.27639 4.35531 4.40066 4.43664 4.56374 4.60107 4.83796 5.12385 5.14181 5.21425 5.33029 5.55840 5.64079 5.89757 7.99380 9.77497 17.34473 17.47611 17.51042 23.56906 23.71665 23.78567 23.83758 23.87441 23.88057 23.88714 23.89476 23.91640 23.92018 23.93451 23.95361 23.97054 23.97342 23.99638 24.06202 24.09337 24.09485 24.18454 25.81104 26.05119 26.56783 35.53326 35.60946 49.92030 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560526 0.290642 0.017882 -0.090050 -0.013024 0.170207 -0.394806 0.038785 0.277008 -0.514187 -0.615269 -0.160268 -0.537605 -0.639560 -0.426726 0.000176 -0.629122 0.853047 -0.511820 -0.140740 0.388905 -0.495686 -0.217851 -0.139445 -0.441261 0.136879 0.137973 0.132600 0.163781 0.176548 0.151299 0.127374 0.134642 0.158790 0.150652 0.123607 0.134647 0.197567 0.206903 0.138828 0.129733 0.134621 0.139937 0.144531 0.160635 0.127551 0.134317 0.126828 -0.00000 2.9690 4.3736 0.8492 5.3539 -165.9410 -166.5810 -166.2592 -9.9093 -0.8718 -1.1317 0.3194 -0.3206 0.0012 -9.9093 -0.8718 -1.1317 -30.1554 87.0467 -5.5796 45.6711 52.7595 0.8565 0.8875 11.0784 -19.2429 3.2518 -11370.7788 -4281.1717 -1303.0271 -124.6206 13.5737 -28.9526 -27.2056 34.1206 35.8976 -2747.8127 -2065.6965 -960.9629 -31.7002 -4.1620 20.5547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction pyridate CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5716587 RMSD=3.977e-09 Dipole=1.732571,-1.1975617,0.0300851 Quadrupole=-4.887095,4.6590322,0.2280628,5.6579105,-0.473372,-0.6360823 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.0032745983 -0.5357339223 0.5759479081 0 0.9125551905 -3.3037365441 0.0047034255 0 -1.2529928016 -2.0473651255 -0.4577359011 0 -0.3075459385 -1.465977077 1.5322392643 0 -2.8012896421 1.2590488549 -0.6445229258 0 -4.0366962864 0.9894698994 -0.2408178809 0 3.9162396625 0.3284934763 0.9067927448 0 3.5242986732 1.7689086978 1.2513680127 0 2.7975529705 -0.6704282122 1.2140619736 0 4.4966603441 2.8173690378 0.7071380169 0 3.247205719 -2.1292100248 1.1090718833 0 4.1058374646 4.2545264818 1.0657248833 0 2.1411121722 -3.1545817116 1.3710357566 0 5.0623589141 5.3004230197 0.4866855698 0 -0.2877169983 -2.1131902339 0.5269769165 0 -2.1796280276 -1.0201340455 -0.3707596441 0 -1.8612073661 0.3074990831 -0.7319314544 0 -0.5263135362 0.7558695106 -1.1980251136 0 0.3140194096 -0.0657704759 -1.9630984632 0 -0.1087925785 2.0626883511 -0.9019859318 0 -3.4554193356 -1.3207777078 0.0359386858 0 1.5463845563 0.4061538329 -2.4088671066 0 1.1205077399 2.5289132589 -1.3522005255 0 1.9551060839 1.7017843875 -2.1039051917 0 -4.3535527913 -0.2522687769 0.0734200399 0 4.8276559218 0.0574815027 1.4555213244 0 4.1690560325 0.2626531448 -0.1592322809 0 3.4471855081 1.869834646 2.341402358 0 2.5232831669 1.9697578749 0.8562866993 0 1.9676914177 -0.4830444228 0.5269893234 0 2.4024971555 -0.4908079697 2.2205678418 0 4.5517580323 2.7213823119 -0.3855917546 0 5.5090103461 2.6125317454 1.079776621 0 3.6926121134 -2.3165621088 0.125243212 0 4.0396586103 -2.314427832 1.8457565073 0 3.0873390419 4.4491967247 0.7074951906 0 4.0661001043 4.3555998404 2.1569875127 0 2.5505994157 -4.1623536516 1.4644311693 0 1.5816635913 -2.925374387 2.2796308958 0 4.7614116853 6.3159072801 0.7588651558 0 5.0927024655 5.2433630521 -0.6063355467 0 6.0823306742 5.1454365498 0.8527626009 0 0.0066676512 -1.0683390662 -2.2256322131 0 -0.7597576517 2.7029672895 -0.3211626576 0 -3.7340407672 -2.3251628226 0.3227260564 0 2.183449826 -0.2424785912 -2.9989989937 0 1.4333833825 3.5376783198 -1.1087885549 0 2.9173428792 2.0654334939 -2.4456150564 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0033,-.5357,.5759;.9126,-3.3037,.0047;-1.253,-2.0474,-.4577;-.3075,-1.466,1.5322;-2.8013,1.259,-.6445;-4.0367,.9895,-.2408;3.9162,.3285,.9068;3.5243,1.7689,1.2514;2.7976,-.6704,1.2141;4.4967,2.8174,.7071;3.2472,-2.1292,1.1091;4.1058,4.2545,1.0657;2.1411,-3.1546,1.371;5.0624,5.3004,.4867;-.2877,-2.1132,.527;-2.1796,-1.0201,-.3708;-1.8612,.3075,-.7319;-.5263,.7559,-1.198;.314,-.0658,-1.9631;-.1088,2.0627,-.902;-3.4554,-1.3208,.0359;1.5464,.4062,-2.4089;1.1205,2.5289,-1.3522;1.9551,1.7018,-2.1039;-4.3536,-.2523,.0734;4.8277,.0575,1.4555;4.1691,.2627,-.1592;3.4472,1.8698,2.3414;2.5233,1.9698,.8563;1.9677,-.483,.527;2.4025,-.4908,2.2206;4.5518,2.7214,-.3856;5.509,2.6125,1.0798;3.6926,-2.3166,.1252;4.0397,-2.3144,1.8458;3.0873,4.4492,.7075;4.0661,4.3556,2.157;2.5506,-4.1624,1.4644;1.5817,-2.9254,2.2796;4.7614,6.3159,.7589;5.0927,5.2434,-.6063;6.0823,5.1454,.8528;.0067,-1.0683,-2.2256;-.7598,2.703,-.3212;-3.734,-2.3252,.3227;2.1835,-.2425,-2.999;1.4334,3.5377,-1.1088;2.9173,2.0654,-2.4456; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyridate CONF62 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2496.6969403079 48 48 48 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 -0.0575161236 0.000000 7.471068 0.000000 5.091042 2.545961 0.000000 5.849886 2.683165 2.278570 0.000000 3.868269 5.918881 3.655747 4.287519 0.000000 2.619310 6.556447 4.125339 4.804114 1.327358 0.000000 9.962586 4.798852 5.850436 4.631595 6.956847 8.062449 0.000000 9.825590 5.840129 6.348818 5.022590 6.623249 7.746147 1.532040 0.000000 8.824959 3.456888 4.593232 3.221145 6.206791 7.181845 1.530921 2.545568 0.000000 11.023119 7.127914 7.621094 6.489087 7.583892 8.778269 2.563445 1.530014 3.912629 0.000000 9.401849 2.837206 4.765855 3.640770 7.151202 8.037636 2.555157 3.910544 1.530116 5.117747 0.000000 11.197349 8.273461 8.411411 7.240148 7.720508 8.869527 3.933820 2.559482 5.097920 1.531910 6.441368 0.000000 8.591948 1.843492 4.011269 2.978808 6.926034 7.611606 3.936802 5.115494 2.574213 6.453957 1.530835 7.671261 0.000000 12.510673 9.564766 9.734762 8.701335 8.913434 10.094869 5.119586 3.927081 6.427246 2.556203 7.673434 1.531052 8.989041 0.000000 5.929449 1.769413 1.380489 1.195755 4.366057 4.926546 4.876406 5.488798 3.474556 6.872637 3.582565 7.755088 2.774192 9.142571 0.000000 3.968775 3.862306 1.386153 2.706450 2.378252 2.739360 6.372640 6.553231 5.235101 7.775675 5.733278 8.330223 5.124306 9.650442 2.362209 0.000000 4.424739 4.612745 2.447548 3.268876 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0066,-1.5342,-1.0995;-.6326,3.3652,.6132;-2.2003,1.3594,.6491;-1.0192,1.5169,-1.2931;-2.4263,-2.2582,.1736;-3.6547,-2.3788,-.3147;3.5362,1.2628,-.4959;3.7191,-.1368,-1.0916;2.1428,1.8357,-.768;4.9843,-.8494,-.6095;2.0175,3.3154,-.3989;5.1676,-2.2431,-1.2184;.624,3.9089,-.6212;6.4156,-2.9652,-.7034;-1.2844,1.9387,-.2061;-2.6777,.1027,.3113;-1.9085,-1.0662,.502;-.5246,-1.0853,1.0355;-.0817,-.1687,2;.3583,-2.0829,.5938;-3.9549,-.0032,-.1796;1.2166,-.2423,2.4991;1.6515,-2.1532,1.0978;2.0876,-1.2311,2.0493;-4.3929,-1.2964,-.4719;4.3069,1.9336,-.8976;3.699,1.2234,.5888;3.7334,-.0627,-2.1864;2.8462,-.7477,-.84;1.4108,1.2461,-.2091;1.8873,1.7095,-1.8264;4.9512,-.9363,.4848;5.8652,-.2348,-.8373;2.3179,3.4706,.6437;2.7178,3.8985,-1.0109;4.2779,-2.848,-1.004;5.2168,-2.1557,-2.3105;.6366,4.9958,-.5188;.2298,3.6613,-1.6083;6.523,-3.9554,-1.1548;6.3739,-3.0966,.3828;7.3217,-2.3948,-.9314;-.7486,.5949,2.375;.0161,-2.7986,-.1422;-4.5713,.8701,-.3412;1.5424,.4745,3.244;2.325,-2.9239,.7412;3.0999,-1.283,2.4335; 0.2555365 0.1097528 0.0876386 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= 704 RedAO= T EigKep= 1.69D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 8.74D-07 NBFU= 701 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57165872730 -1856.57165873 1 1.850642511948e+03 -9.355249153595e+03 3.151395558736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414500794 LenY= 1413968624 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 3.6520 339.50 0.0033 0.000 98 101 0.17528 99 101 0.67705 -1856.43745081 2 Singlet-A 4.0138 308.90 0.0005 0.000 98 102 0.16070 99 102 0.67171 3 Singlet-A 4.2572 291.23 0.0519 0.000 100 101 0.66967 100 102 0.17431 4 Singlet-A 4.4966 275.73 0.0144 0.000 98 101 0.64442 99 101 -0.16038 100 102 -0.16426 100 103 -0.10110 5 Singlet-A 4.6426 267.06 0.3806 0.000 98 101 0.17045 100 101 -0.16330 100 102 0.64434 6 Singlet-A 4.7370 261.74 0.0057 0.000 97 101 0.13315 98 101 0.10934 98 102 0.62877 99 102 -0.15035 100 103 0.16233 100 104 -0.12574 7 Singlet-A 4.8237 257.03 0.0174 0.000 97 101 0.68011 98 102 -0.14128 8 Singlet-A 5.0293 246.53 0.0069 0.000 97 102 0.68667 9 Singlet-A 5.3835 230.30 0.0095 0.000 92 101 -0.12582 92 102 0.12490 95 101 -0.11857 96 101 0.60596 96 102 0.21595 10 Singlet-A 5.4740 226.50 0.0147 0.000 98 102 -0.12808 98 106 -0.11586 99 103 -0.13051 100 103 0.61868 100 104 0.14808 PT32977.900S 2024-09-20T19:56:06.000 -101.57099 -88.88498 -19.21294 -19.15049 -14.37001 -14.36934 -10.35325 -10.29148 -10.28982 -10.25214 -10.23076 -10.22270 -10.20735 -10.19354 -10.19191 -10.19070 -10.18982 -10.18909 -10.18545 -10.16671 -10.16668 -10.16579 -10.16436 -10.16110 -10.15977 -9.48560 -7.97152 -7.25035 -7.24049 -7.23982 -5.93526 -5.93104 -5.92596 -1.15488 -1.07365 -1.05090 -0.91016 -0.88208 -0.85987 -0.83909 -0.82478 -0.81112 -0.78672 -0.76904 -0.76412 -0.75488 -0.72003 -0.69677 -0.68637 -0.65239 -0.63141 -0.62126 -0.60968 -0.59800 -0.58358 -0.57918 -0.56956 -0.54861 -0.52920 -0.52196 -0.50716 -0.49075 -0.48687 -0.48007 -0.47769 -0.46776 -0.46497 -0.46101 -0.45512 -0.44434 -0.44046 -0.43821 -0.43302 -0.43160 -0.41933 -0.40177 -0.39666 -0.39287 -0.37818 -0.37447 -0.37347 -0.37001 -0.36830 -0.36360 -0.36137 -0.34675 -0.34215 -0.33938 -0.33312 -0.33081 -0.32995 -0.32672 -0.32366 -0.31507 -0.31218 -0.30567 -0.27963 -0.27106 -0.26102 -0.25931 -0.08049 -0.07145 -0.03412 -0.02404 -0.01422 -0.01296 -0.00481 0.00084 0.00195 0.00586 0.00851 0.01462 0.01840 0.02100 0.02521 0.03128 0.03311 0.03907 0.04155 0.04635 0.05026 0.05250 0.05533 0.05740 0.06142 0.06621 0.06918 0.07254 0.07609 0.07676 0.08204 0.08295 0.08505 0.08845 0.09079 0.09244 0.09643 0.09944 0.10052 0.10404 0.10819 0.11011 0.11533 0.11969 0.12135 0.12264 0.12402 0.12665 0.12965 0.13083 0.13298 0.13719 0.14172 0.14300 0.14418 0.14672 0.15030 0.15474 0.15655 0.15994 0.16069 0.16283 0.16660 0.17084 0.17107 0.17368 0.17518 0.17714 0.18045 0.18362 0.18845 0.18987 0.19166 0.19251 0.19735 0.20049 0.20147 0.20495 0.20572 0.20814 0.21057 0.21254 0.21479 0.21549 0.21875 0.22044 0.22305 0.22597 0.22889 0.23148 0.23387 0.23576 0.23719 0.23759 0.23996 0.24229 0.24302 0.24795 0.25116 0.25325 0.25421 0.25838 0.26271 0.26467 0.26774 0.26897 0.27396 0.27635 0.27745 0.27873 0.28372 0.28759 0.29030 0.29170 0.29756 0.29935 0.30189 0.30355 0.30452 0.30686 0.31161 0.31229 0.31744 0.31935 0.32340 0.32565 0.32886 0.33428 0.33732 0.33982 0.34174 0.34463 0.35051 0.35545 0.36014 0.36693 0.36822 0.37161 0.37257 0.37756 0.38609 0.39103 0.39247 0.39669 0.39877 0.40959 0.41532 0.42247 0.42624 0.43383 0.44134 0.44353 0.45302 0.45470 0.45998 0.46656 0.46890 0.47570 0.47847 0.48912 0.49295 0.50148 0.50403 0.50667 0.51811 0.52432 0.53083 0.54164 0.54471 0.55162 0.55393 0.56359 0.56410 0.57299 0.57679 0.57721 0.58057 0.58564 0.59261 0.59862 0.60446 0.60869 0.61889 0.62220 0.62402 0.63198 0.63570 0.64480 0.65031 0.65243 0.65341 0.65881 0.66251 0.66644 0.66880 0.67497 0.67999 0.68240 0.68917 0.69029 0.69854 0.70182 0.70346 0.70803 0.71026 0.71256 0.71715 0.72201 0.72627 0.72982 0.73468 0.74073 0.74377 0.74786 0.74882 0.75505 0.75806 0.76064 0.76742 0.77167 0.77212 0.78518 0.78825 0.79367 0.80094 0.80393 0.80747 0.80914 0.82305 0.82575 0.83359 0.83614 0.83772 0.84394 0.85071 0.85347 0.86204 0.86752 0.87233 0.87841 0.88587 0.89162 0.89329 0.89615 0.90571 0.90648 0.91119 0.91674 0.91988 0.93489 0.93531 0.95325 0.95647 0.96160 0.96959 0.97159 0.98229 0.98259 0.98451 0.98646 1.00043 1.01361 1.01698 1.02188 1.02601 1.03911 1.04146 1.04534 1.06131 1.06338 1.07334 1.08627 1.09303 1.09707 1.10741 1.12150 1.12229 1.12743 1.14156 1.14597 1.15651 1.16428 1.17518 1.17939 1.20178 1.21543 1.22400 1.23605 1.24161 1.24867 1.25797 1.26552 1.26940 1.27908 1.29760 1.30277 1.30893 1.31425 1.32870 1.33536 1.34063 1.35378 1.35668 1.36076 1.38385 1.41698 1.43925 1.45658 1.46158 1.46863 1.47903 1.49450 1.49767 1.50667 1.51710 1.52052 1.52804 1.53689 1.53947 1.54385 1.54928 1.55922 1.56114 1.56526 1.57356 1.57878 1.58578 1.59099 1.59377 1.59414 1.60163 1.60414 1.60742 1.61698 1.62132 1.62986 1.63416 1.64084 1.64938 1.65724 1.65963 1.66639 1.67331 1.67674 1.68702 1.69396 1.69494 1.70096 1.70828 1.71752 1.72820 1.73316 1.74126 1.75010 1.75512 1.75764 1.76832 1.77250 1.77629 1.77962 1.78600 1.79058 1.80209 1.80620 1.81805 1.82382 1.83379 1.84243 1.85084 1.85730 1.86004 1.86308 1.87504 1.88737 1.89814 1.91203 1.92264 1.92571 1.93198 1.94408 1.94667 1.96057 1.97005 1.97169 1.97490 1.98873 1.99457 2.00337 2.01311 2.02236 2.03553 2.05033 2.05205 2.06010 2.07190 2.07878 2.08421 2.08846 2.10395 2.11178 2.13180 2.13602 2.14647 2.16083 2.16941 2.18697 2.19865 2.21199 2.22651 2.23211 2.24457 2.25566 2.26856 2.27298 2.28150 2.29034 2.30715 2.32187 2.33384 2.33940 2.34785 2.35846 2.37456 2.38219 2.40151 2.42239 2.42582 2.43311 2.43565 2.44039 2.45443 2.46128 2.46621 2.47768 2.48156 2.49738 2.51003 2.52206 2.52722 2.53153 2.55217 2.55993 2.57190 2.57709 2.58323 2.59995 2.60879 2.61789 2.62369 2.63094 2.63934 2.64366 2.64511 2.65755 2.66641 2.67797 2.68764 2.69420 2.69552 2.70171 2.71262 2.71977 2.72690 2.73190 2.73493 2.74321 2.74558 2.75948 2.77035 2.77437 2.78368 2.78977 2.80046 2.80470 2.81162 2.81625 2.82319 2.82777 2.83824 2.85856 2.86151 2.87327 2.87920 2.89025 2.90126 2.90705 2.91388 2.92736 2.94005 2.94302 2.95009 2.95700 2.96199 2.97676 2.98973 3.00251 3.00764 3.02876 3.03158 3.04028 3.05411 3.06480 3.09021 3.09730 3.11207 3.14282 3.15529 3.18358 3.18587 3.20492 3.22198 3.24598 3.27115 3.28578 3.30621 3.33745 3.36985 3.38258 3.41417 3.42172 3.44266 3.51432 3.51955 3.53771 3.55575 3.57970 3.59243 3.64691 3.68868 3.70973 3.76260 3.77018 3.79359 3.80859 3.81202 3.82193 3.83506 3.84886 3.85732 3.87782 3.88998 3.98764 4.01617 4.02291 4.03330 4.04514 4.05500 4.06413 4.08218 4.11851 4.14801 4.17025 4.18098 4.19724 4.27639 4.35531 4.40066 4.43664 4.56374 4.60107 4.83796 5.12385 5.14181 5.21425 5.33029 5.55840 5.64079 5.89757 7.99380 9.77497 17.34473 17.47611 17.51042 23.56906 23.71665 23.78567 23.83758 23.87441 23.88057 23.88714 23.89476 23.91640 23.92018 23.93451 23.95361 23.97054 23.97342 23.99638 24.06202 24.09337 24.09485 24.18454 25.81104 26.05119 26.56783 35.53326 35.60946 49.92030 49.97005 189.17487 215.76606 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.560526 0.290642 0.017882 -0.090050 -0.013024 0.170207 -0.394806 0.038785 0.277008 -0.514187 -0.615269 -0.160268 -0.537605 -0.639560 -0.426726 0.000176 -0.629122 0.853047 -0.511821 -0.140740 0.388905 -0.495686 -0.217851 -0.139445 -0.441261 0.136879 0.137973 0.132600 0.163781 0.176548 0.151299 0.127374 0.134642 0.158790 0.150652 0.123607 0.134647 0.197567 0.206903 0.138828 0.129733 0.134621 0.139937 0.144531 0.160635 0.127551 0.134317 0.126828 -0.00000 2.9690 4.3736 0.8492 5.3539 -165.9410 -166.5810 -166.2592 -9.9093 -0.8718 -1.1317 0.3194 -0.3206 0.0012 -9.9093 -0.8718 -1.1317 -30.1554 87.0467 -5.5796 45.6711 52.7595 0.8565 0.8875 11.0784 -19.2429 3.2518 -11370.7788 -4281.1717 -1303.0271 -124.6206 13.5737 -28.9526 -27.2056 34.1206 35.8976 -2747.8127 -2065.6965 -960.9629 -31.7002 -4.1620 20.5547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum pyridate CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5716587 RMSD=2.769e-09 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.0032745983 -0.5357339223 0.5759479081 0 0.9125551905 -3.3037365441 0.0047034255 0 -1.2529928016 -2.0473651255 -0.4577359011 0 -0.3075459385 -1.465977077 1.5322392643 0 -2.8012896421 1.2590488549 -0.6445229258 0 -4.0366962864 0.9894698994 -0.2408178809 0 3.9162396625 0.3284934763 0.9067927448 0 3.5242986732 1.7689086978 1.2513680127 0 2.7975529705 -0.6704282122 1.2140619736 0 4.4966603441 2.8173690378 0.7071380169 0 3.247205719 -2.1292100248 1.1090718833 0 4.1058374646 4.2545264818 1.0657248833 0 2.1411121722 -3.1545817116 1.3710357566 0 5.0623589141 5.3004230197 0.4866855698 0 -0.2877169983 -2.1131902339 0.5269769165 0 -2.1796280276 -1.0201340455 -0.3707596441 0 -1.8612073661 0.3074990831 -0.7319314544 0 -0.5263135362 0.7558695106 -1.1980251136 0 0.3140194096 -0.0657704759 -1.9630984632 0 -0.1087925785 2.0626883511 -0.9019859318 0 -3.4554193356 -1.3207777078 0.0359386858 0 1.5463845563 0.4061538329 -2.4088671066 0 1.1205077399 2.5289132589 -1.3522005255 0 1.9551060839 1.7017843875 -2.1039051917 0 -4.3535527913 -0.2522687769 0.0734200399 0 4.8276559218 0.0574815027 1.4555213244 0 4.1690560325 0.2626531448 -0.1592322809 0 3.4471855081 1.869834646 2.341402358 0 2.5232831669 1.9697578749 0.8562866993 0 1.9676914177 -0.4830444228 0.5269893234 0 2.4024971555 -0.4908079697 2.2205678418 0 4.5517580323 2.7213823119 -0.3855917546 0 5.5090103461 2.6125317454 1.079776621 0 3.6926121134 -2.3165621088 0.125243212 0 4.0396586103 -2.314427832 1.8457565073 0 3.0873390419 4.4491967247 0.7074951906 0 4.0661001043 4.3555998404 2.1569875127 0 2.5505994157 -4.1623536516 1.4644311693 0 1.5816635913 -2.925374387 2.2796308958 0 4.7614116853 6.3159072801 0.7588651558 0 5.0927024655 5.2433630521 -0.6063355467 0 6.0823306742 5.1454365498 0.8527626009 0 0.0066676512 -1.0683390662 -2.2256322131 0 -0.7597576517 2.7029672895 -0.3211626576 0 -3.7340407672 -2.3251628226 0.3227260564 0 2.183449826 -0.2424785912 -2.9989989937 0 1.4333833825 3.5376783198 -1.1087885549 0 2.9173428792 2.0654334939 -2.4456150564 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0033,-.5357,.5759;.9126,-3.3037,.0047;-1.253,-2.0474,-.4577;-.3075,-1.466,1.5322;-2.8013,1.259,-.6445;-4.0367,.9895,-.2408;3.9162,.3285,.9068;3.5243,1.7689,1.2514;2.7976,-.6704,1.2141;4.4967,2.8174,.7071;3.2472,-2.1292,1.1091;4.1058,4.2545,1.0657;2.1411,-3.1546,1.371;5.0624,5.3004,.4867;-.2877,-2.1132,.527;-2.1796,-1.0201,-.3708;-1.8612,.3075,-.7319;-.5263,.7559,-1.198;.314,-.0658,-1.9631;-.1088,2.0627,-.902;-3.4554,-1.3208,.0359;1.5464,.4062,-2.4089;1.1205,2.5289,-1.3522;1.9551,1.7018,-2.1039;-4.3536,-.2523,.0734;4.8277,.0575,1.4555;4.1691,.2627,-.1592;3.4472,1.8698,2.3414;2.5233,1.9698,.8563;1.9677,-.483,.527;2.4025,-.4908,2.2206;4.5518,2.7214,-.3856;5.509,2.6125,1.0798;3.6926,-2.3166,.1252;4.0397,-2.3144,1.8458;3.0873,4.4492,.7075;4.0661,4.3556,2.157;2.5506,-4.1624,1.4644;1.5817,-2.9254,2.2796;4.7614,6.3159,.7589;5.0927,5.2434,-.6063;6.0823,5.1454,.8528;.0067,-1.0683,-2.2256;-.7598,2.703,-.3212;-3.734,-2.3252,.3227;2.1835,-.2425,-2.999;1.4334,3.5377,-1.1088;2.9173,2.0654,-2.4456; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyridate CONF62 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1198 A 1198 1734 1348 100 100 2496.6969403079 48 48 48 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 -0.0575161236 0.000000 7.471068 0.000000 5.091042 2.545961 0.000000 5.849886 2.683165 2.278570 0.000000 3.868269 5.918881 3.655747 4.287519 0.000000 2.619310 6.556447 4.125339 4.804114 1.327358 0.000000 9.962586 4.798852 5.850436 4.631595 6.956847 8.062449 0.000000 9.825590 5.840129 6.348818 5.022590 6.623249 7.746147 1.532040 0.000000 8.824959 3.456888 4.593232 3.221145 6.206791 7.181845 1.530921 2.545568 0.000000 11.023119 7.127914 7.621094 6.489087 7.583892 8.778269 2.563445 1.530014 3.912629 0.000000 9.401849 2.837206 4.765855 3.640770 7.151202 8.037636 2.555157 3.910544 1.530116 5.117747 0.000000 11.197349 8.273461 8.411411 7.240148 7.720508 8.869527 3.933820 2.559482 5.097920 1.531910 6.441368 0.000000 8.591948 1.843492 4.011269 2.978808 6.926034 7.611606 3.936802 5.115494 2.574213 6.453957 1.530835 7.671261 0.000000 12.510673 9.564766 9.734762 8.701335 8.913434 10.094869 5.119586 3.927081 6.427246 2.556203 7.673434 1.531052 8.989041 0.000000 5.929449 1.769413 1.380489 1.195755 4.366057 4.926546 4.876406 5.488798 3.474556 6.872637 3.582565 7.755088 2.774192 9.142571 0.000000 3.968775 3.862306 1.386153 2.706450 2.378252 2.739360 6.372640 6.553231 5.235101 7.775675 5.733278 8.330223 5.124306 9.650442 2.362209 0.000000 4.424739 4.612745 2.447548 3.268876 1.340463 2.332173 6.005394 5.922235 5.142692 6.985188 5.951700 7.376735 5.694474 8.622650 3.149676 1.412249 0.000000 5.900197 4.471834 2.989016 3.526869 2.394801 3.646039 4.934490 4.840789 4.347479 5.754102 5.280703 6.230729 5.385802 7.397599 3.356198 2.563592 1.483314 0.000000 6.824648 3.836002 2.940810 3.816321 3.633034 4.796719 4.622522 4.899463 4.077732 5.739089 4.722245 6.497432 4.898518 7.572595 3.279404 3.108799 2.527195 1.402351 0.000000 6.609161 5.537486 4.289416 4.291437 2.821642 4.125211 4.741307 4.233508 4.516019 4.936499 5.734029 5.141901 6.119527 6.257167 4.417229 3.751580 2.486074 1.403474 2.415588 0.000000 2.720197 4.797114 2.371145 3.488424 2.747075 2.398275 7.603936 7.729159 6.396139 8.989457 6.835961 9.450771 6.038749 10.797964 3.302026 1.372382 2.404667 3.796682 4.447456 4.850511 0.000000 8.172737 4.471057 4.202759 4.740702 4.768921 6.017598 4.076254 4.377964 3.981214 4.922151 4.657978 5.782176 5.226873 6.685819 4.281379 4.480106 3.799148 2.425802 1.392891 2.784674 5.829015 0.000000 7.991126 5.992014 5.232198 5.130154 4.182566 5.495617 4.214382 3.624139 4.431024 3.965159 5.681445 4.211448 6.384337 5.157612 5.202262 4.944680 3.769621 2.424763 2.784960 1.389690 6.138905 2.409154 0.000000 8.690450 5.530676 5.201720 5.326899 4.994909 6.315076 3.846593 3.704690 4.164855 3.950442 5.164229 4.603118 5.974454 5.414460 5.148381 5.244870 4.288425 2.805854 2.416039 2.415479 6.556569 1.392377 1.394904 0.000000 1.747704 6.086713 3.621874 4.468939 2.282333 1.319492 8.331942 8.217862 7.253567 9.388852 7.897279 9.636242 7.231037 10.939039 4.494415 2.347948 2.678380 4.157003 5.095922 4.932386 1.396338 6.434635 6.303388 6.954009 0.000000 10.882767 5.360100 6.713063 5.356968 8.003422 9.073197 1.097830 2.160880 2.170132 2.878648 2.720197 4.276465 4.188318 5.336868 5.633920 7.321106 7.041900 6.016149 5.663485 5.826424 8.516111 5.081517 5.266329 4.860534 9.289819 0.000000 10.230065 4.832267 5.901178 5.088143 7.057906 8.238282 1.097570 2.162016 2.153508 2.717443 2.859967 4.176071 4.258142 5.156969 5.096895 6.480438 6.057563 4.834134 4.268853 4.700191 7.789607 3.458302 3.981552 3.279394 8.541319 1.755927 0.000000 9.910337 6.216941 6.728395 5.087278 6.952140 7.965638 2.157278 1.097409 2.854094 2.161027 4.189390 2.783510 5.281307 4.221101 5.753792 6.882498 6.329716 5.436650 5.664982 4.816818 7.946139 5.321698 4.414806 4.692047 8.396344 2.444403 3.058971 0.000000 8.891472 5.579371 5.667821 4.502752 5.577510 6.722941 2.153283 1.094743 2.678397 2.152884 4.170072 2.787205 5.164289 4.204384 4.967961 5.706353 4.950687 3.872178 4.119849 3.166699 6.873535 3.749722 2.675416 3.026115 7.269192 3.053853 2.579545 1.751899 0.000000 7.971291 3.056534 3.713434 2.674582 5.210615 6.229807 2.144688 2.831792 1.093550 4.161834 2.164680 5.225561 2.807063 6.559504 2.782848 4.277228 4.107348 3.275766 3.018159 3.582529 5.509361 3.096357 3.649790 3.419831 6.341696 3.055117 2.423421 3.319192 2.536407 0.000000 8.565267 3.878473 4.791533 2.961264 6.192749 7.050734 2.165335 2.702611 1.096078 4.197621 2.152514 5.172352 2.808152 6.604511 3.568981 5.290655 5.247259 4.671072 4.695259 4.751554 6.306872 4.792613 4.850452 4.869157 7.093050 2.601406 3.058085 2.584300 2.816068 1.748521 0.000000 11.087925 7.049694 7.512742 6.695139 7.501518 8.762535 2.792858 2.154650 4.140109 1.098320 5.240622 2.157706 6.589682 2.770024 6.901188 7.701346 6.860970 5.505461 5.311796 4.735111 8.979512 4.299558 3.569994 3.276398 9.399886 3.249951 2.498609 3.062958 2.494376 4.216462 4.661497 0.000000 11.945632 7.568713 8.354835 7.118376 8.594545 9.772349 2.789923 2.163383 4.260030 1.098030 5.253640 2.159916 6.684846 2.788551 7.499339 8.626441 7.931934 6.712727 6.589410 5.982426 9.844873 5.721988 5.018014 4.857523 10.319399 2.670901 2.975324 2.528719 3.062299 4.735938 4.536799 1.753706 0.000000 9.868369 2.952585 4.987117 4.324858 7.453073 8.414633 2.767155 4.241174 2.167121 5.228991 1.096087 6.650900 2.159034 7.747600 4.005717 6.034066 6.202045 5.384256 4.565317 5.889288 7.217611 4.294321 5.681302 4.912753 8.306911 2.948567 2.638234 4.743154 4.502698 2.549223 3.064010 5.136143 5.339139 0.000000 10.277970 3.761248 5.778370 4.440310 8.109858 8.972014 2.807475 4.158429 2.155133 5.276423 1.097721 6.615436 2.129718 7.802496 4.528339 6.728125 6.952639 6.288039 5.783098 6.627132 7.774251 5.632034 6.496639 6.006259 8.822680 2.529659 3.267732 4.254967 4.651096 3.063684 2.479187 5.531776 5.198139 1.755167 0.000000 10.368515 8.082795 7.899466 6.869842 6.832345 7.976270 4.207968 2.769598 5.152780 2.156165 6.592591 1.097071 7.691104 2.161954 7.381633 7.669234 6.611635 5.507282 5.933658 4.301292 8.749359 5.332209 3.434860 4.090745 8.824551 4.782824 4.410043 3.074451 2.547139 5.060948 5.211722 2.514897 3.062095 6.817688 6.924534 0.000000 11.305624 8.558189 8.725107 7.308204 8.037296 9.095912 4.219364 2.793683 5.268707 2.157220 6.619779 1.096654 7.792697 2.162205 7.966047 8.619579 7.737309 6.730857 7.113490 5.660785 9.658849 6.541721 4.932312 5.445571 9.821622 4.421068 4.704008 2.568286 3.124796 5.520208 5.124382 3.061248 2.506124 6.984642 6.677337 1.751503 0.000000 9.333302 2.356102 4.757648 3.929891 7.904556 8.534731 4.726906 6.014429 3.509589 7.285408 2.178351 8.568641 1.091791 9.839160 3.624077 5.967958 6.653392 6.383180 5.790703 7.171014 6.796132 6.073067 7.399434 6.890265 8.055495 4.795005 4.983610 6.161188 6.162254 3.841340 3.751523 7.403583 7.402650 2.550405 2.403651 8.661400 8.679396 0.000000 8.132909 2.401283 4.037246 2.501509 6.728325 7.296892 4.233508 5.183382 2.774636 6.629407 2.185890 7.706880 1.091359 9.110084 2.688126 4.980143 5.601280 5.485364 5.271149 6.153137 5.742916 5.751725 6.569027 6.384782 6.873111 4.484758 4.775581 5.145679 5.184098 3.030800 2.569897 6.914531 6.894353 3.077035 2.569677 7.689146 7.694157 1.770171 0.000000 12.761541 10.388455 10.372922 9.319343 9.205203 10.333296 6.048580 4.737954 7.271370 3.508923 8.586936 2.184773 9.845348 1.093553 9.828385 10.162263 9.065458 7.918553 8.241007 6.675866 11.240903 7.436136 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10.506567 7.429283 7.921499 9.621394 10.432608 6.646462 5.696178 12.125635 11.664353 12.347143 4.697514 5.877333 0.000000 8.938048 4.473109 4.639480 5.313580 5.713648 6.914874 4.310891 4.889701 4.279036 5.333766 4.644091 6.359293 5.251604 7.152753 4.694543 5.152556 4.669189 3.403384 2.144548 3.868544 6.493876 1.083897 3.394467 2.152555 7.223037 5.188887 3.501723 5.880373 4.457881 3.540765 5.230060 4.606870 5.987224 4.042312 5.586604 6.047060 7.160370 5.951674 5.951807 7.986229 6.654551 7.685504 2.453268 4.950649 7.098459 0.000000 8.644935 6.950977 6.231629 5.919665 4.831165 6.096598 4.530564 3.615358 4.996474 3.633194 6.349998 3.519146 7.171942 4.338464 6.129456 5.862780 4.629299 3.403944 3.868807 2.143984 6.986801 3.392553 1.083858 2.152431 7.017831 5.496230 4.371653 4.329078 2.740032 4.373496 5.315308 3.303576 4.717674 6.395239 7.054726 2.620176 4.273814 8.195128 7.298933 4.720430 4.068468 5.295779 4.949571 2.475271 7.945087 4.292445 0.000000 9.771046 6.233075 6.185344 6.220458 6.049541 7.374109 3.905559 3.758192 4.570834 3.605482 5.508143 4.305131 6.512904 4.864631 6.047281 6.309110 5.372298 3.889757 3.398845 3.397101 7.631293 2.152693 2.153830 1.083931 8.036368 4.785398 3.169282 4.820221 3.326709 4.029014 5.345344 2.710217 4.409585 5.139284 6.233670 3.956429 5.267680 7.362628 7.001439 5.633455 4.267830 5.512065 4.282634 4.294277 8.436940 2.484208 2.481279 0.000000 C19H23ClN2O2S 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 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.0066,-1.5342,-1.0995;-.6326,3.3652,.6132;-2.2003,1.3594,.6491;-1.0192,1.5169,-1.2931;-2.4263,-2.2582,.1736;-3.6547,-2.3788,-.3147;3.5362,1.2628,-.4959;3.7191,-.1368,-1.0916;2.1428,1.8357,-.768;4.9843,-.8494,-.6095;2.0175,3.3154,-.3989;5.1676,-2.2431,-1.2184;.624,3.9089,-.6212;6.4156,-2.9652,-.7034;-1.2844,1.9387,-.2061;-2.6777,.1027,.3113;-1.9085,-1.0662,.502;-.5246,-1.0853,1.0355;-.0817,-.1687,2;.3583,-2.0829,.5938;-3.9549,-.0032,-.1796;1.2166,-.2423,2.4991;1.6515,-2.1532,1.0978;2.0876,-1.2311,2.0493;-4.3929,-1.2964,-.4719;4.3069,1.9336,-.8976;3.699,1.2234,.5888;3.7334,-.0627,-2.1864;2.8462,-.7477,-.84;1.4108,1.2461,-.2091;1.8873,1.7095,-1.8264;4.9512,-.9363,.4848;5.8652,-.2348,-.8373;2.3179,3.4706,.6437;2.7178,3.8985,-1.0109;4.2779,-2.848,-1.004;5.2168,-2.1557,-2.3105;.6366,4.9958,-.5188;.2298,3.6613,-1.6083;6.523,-3.9554,-1.1548;6.3739,-3.0966,.3828;7.3217,-2.3948,-.9314;-.7486,.5949,2.375;.0161,-2.7986,-.1422;-4.5713,.8701,-.3412;1.5424,.4745,3.244;2.325,-2.9239,.7412;3.0999,-1.283,2.4335; 0.2555365 0.1097528 0.0876386 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= 1198 RedAO= T EigKep= 1.27D-06 NBF= 1198 NBsUse= 1194 1.00D-06 EigRej= 9.14D-07 NBFU= 1194 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= 1306 1306 1306 1306 1306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57729334636 -1856.65210988529 -0.074816538928 -1856.65173975329 0.000370132006 -1856.65269563879 -0.000955885503 -1856.65271679317 -0.000021154383 -1856.65272842978 -0.000011636612 -1856.65273025997 -0.000001830190 -1856.65273033554 -0.000000075569 -1856.65273035555 -0.000000020003 -1856.65273035658 -0.000000001037 -1856.65273035669 -0.000000000108 -1856.65273035680 -0.000000000114 -1856.65273036 12 1.850307538513e+03 -9.355469295862e+03 3.151869602808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411920210 LenY= 1410101758 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. PT29002.200S 2024-09-20T20:56:48.000 -101.56867 -88.88349 -19.21103 -19.14741 -14.36785 -14.36689 -10.34871 -10.28800 -10.28603 -10.24877 -10.22693 -10.22031 -10.20544 -10.19168 -10.19006 -10.18893 -10.18806 -10.18737 -10.18407 -10.16555 -10.16542 -10.16469 -10.16323 -10.15999 -10.15844 -9.48345 -7.96894 -7.24741 -7.23875 -7.23811 -5.93233 -5.92856 -5.92414 -1.14939 -1.06816 -1.04543 -0.90601 -0.87926 -0.85603 -0.83630 -0.82150 -0.80968 -0.78491 -0.76670 -0.76207 -0.75291 -0.71760 -0.69387 -0.68354 -0.65067 -0.62919 -0.61902 -0.60766 -0.59605 -0.58268 -0.57840 -0.56601 -0.54638 -0.52699 -0.51966 -0.50474 -0.48950 -0.48489 -0.47802 -0.47542 -0.46657 -0.46310 -0.45879 -0.45306 -0.44216 -0.43923 -0.43662 -0.43195 -0.43076 -0.41795 -0.40081 -0.39590 -0.39205 -0.37646 -0.37359 -0.37198 -0.36889 -0.36736 -0.36250 -0.36006 -0.34577 -0.34159 -0.33779 -0.33221 -0.33019 -0.32953 -0.32527 -0.32259 -0.31395 -0.31067 -0.30431 -0.27898 -0.27052 -0.25997 -0.25819 -0.07909 -0.07044 -0.03408 -0.02406 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0.31707 0.32060 0.32185 0.32377 0.32606 0.32945 0.33272 0.33744 0.33813 0.34357 0.34403 0.34539 0.35038 0.35432 0.35490 0.35831 0.36238 0.36446 0.37072 0.37241 0.37424 0.37780 0.38054 0.38538 0.39164 0.39308 0.39594 0.40070 0.40317 0.40538 0.40793 0.41019 0.41577 0.41725 0.42118 0.42394 0.42778 0.42939 0.43285 0.43647 0.44013 0.44605 0.44950 0.45040 0.45191 0.45762 0.46120 0.46572 0.47068 0.47689 0.47782 0.48046 0.48270 0.48688 0.48864 0.49272 0.49535 0.49907 0.50515 0.51017 0.51162 0.51233 0.51891 0.52061 0.52639 0.52867 0.53295 0.53894 0.53941 0.54375 0.54700 0.55098 0.55616 0.56014 0.56424 0.56459 0.56618 0.56816 0.57692 0.57923 0.58253 0.58728 0.58785 0.58885 0.59068 0.59330 0.59799 0.60071 0.60198 0.60442 0.60994 0.61148 0.61287 0.61670 0.61905 0.62259 0.62740 0.62878 0.63196 0.63745 0.63953 0.64486 0.64594 0.64855 0.65034 0.65298 0.65641 0.65860 0.66175 0.66666 0.66834 0.66963 0.67387 0.67607 0.67713 0.68452 0.68617 0.68733 0.69571 0.69658 0.69842 0.70277 0.70696 0.70930 0.71650 0.72176 0.72344 0.72737 0.73259 0.73484 0.73897 0.74106 0.74196 0.74777 0.75232 0.75546 0.76037 0.76508 0.76746 0.77134 0.77634 0.78193 0.78371 0.78448 0.79135 0.79614 0.79706 0.80459 0.80944 0.81197 0.81713 0.82664 0.82756 0.83303 0.83766 0.84229 0.84883 0.84997 0.86076 0.86408 0.86999 0.87214 0.87698 0.88096 0.89135 0.89316 0.89669 0.90582 0.91255 0.92072 0.92534 0.92717 0.92828 0.94066 0.94275 0.94610 0.94957 0.95280 0.95790 0.96047 0.96761 0.97073 0.97918 0.98405 0.98580 0.99217 0.99733 1.00633 1.00779 1.01982 1.02129 1.02282 1.03351 1.03998 1.04406 1.05163 1.05790 1.06216 1.06691 1.07022 1.07121 1.07762 1.08139 1.08321 1.09179 1.09903 1.10232 1.10442 1.10995 1.11321 1.11627 1.11764 1.12301 1.12602 1.12970 1.13227 1.13472 1.14123 1.14323 1.14881 1.15014 1.15558 1.15845 1.16487 1.16707 1.16900 1.17042 1.17670 1.18198 1.18230 1.18632 1.19029 1.19414 1.20182 1.20301 1.20717 1.21104 1.21429 1.21940 1.22011 1.22632 1.22770 1.23137 1.23213 1.23961 1.24511 1.24711 1.25085 1.25345 1.25977 1.26194 1.26421 1.27001 1.27324 1.28010 1.28138 1.28611 1.29037 1.29340 1.30013 1.30735 1.30872 1.31032 1.31623 1.32111 1.32183 1.32318 1.33103 1.33602 1.34015 1.34422 1.34554 1.35057 1.35422 1.35811 1.35987 1.36335 1.37119 1.37677 1.37929 1.38303 1.38405 1.38996 1.39437 1.39681 1.40509 1.41213 1.41361 1.41877 1.41920 1.42410 1.43125 1.43626 1.43777 1.44088 1.44646 1.45271 1.45686 1.46022 1.46361 1.46659 1.47116 1.47553 1.48104 1.48601 1.48915 1.49248 1.49516 1.50673 1.50914 1.51528 1.51895 1.52350 1.52653 1.52789 1.53869 1.54071 1.54388 1.55089 1.55696 1.56723 1.57238 1.57637 1.58257 1.58906 1.59267 1.59719 1.60320 1.61305 1.61376 1.62055 1.62549 1.62713 1.63505 1.64205 1.64825 1.65642 1.66506 1.66863 1.67035 1.68273 1.68313 1.68586 1.69150 1.69732 1.70128 1.70664 1.71827 1.72300 1.72676 1.73292 1.73865 1.74669 1.75210 1.76104 1.76549 1.76936 1.77597 1.78218 1.79247 1.79905 1.80571 1.81509 1.82442 1.83797 1.84366 1.84920 1.85495 1.86396 1.86757 1.87146 1.87521 1.89022 1.89370 1.89583 1.90705 1.90909 1.91843 1.92148 1.93087 1.93319 1.93593 1.94450 1.95701 1.96991 1.97203 1.97477 1.98677 1.99241 1.99630 2.00418 2.01222 2.02428 2.03163 2.03695 2.04061 2.04797 2.05169 2.05799 2.06351 2.06800 2.06871 2.07730 2.08681 2.09073 2.10709 2.11499 2.11893 2.12860 2.13005 2.14364 2.14743 2.15287 2.15535 2.15648 2.17289 2.18485 2.18958 2.19509 2.20024 2.20173 2.21446 2.21934 2.22561 2.23592 2.23856 2.24639 2.24857 2.25868 2.27096 2.27920 2.28889 2.29777 2.30869 2.30989 2.32813 2.33449 2.34237 2.35262 2.36426 2.36928 2.38478 2.38736 2.40059 2.40298 2.40874 2.42273 2.43202 2.43263 2.44817 2.45303 2.46596 2.48795 2.49441 2.50159 2.51535 2.52762 2.53510 2.54011 2.56121 2.57506 2.58250 2.59653 2.61561 2.64501 2.66337 2.67069 2.67605 2.68868 2.69787 2.71927 2.72699 2.73779 2.74371 2.75808 2.76182 2.77603 2.78362 2.79825 2.81235 2.82269 2.83105 2.83289 2.83709 2.83871 2.84829 2.85699 2.86569 2.86929 2.87161 2.87354 2.88177 2.89205 2.89536 2.89832 2.90745 2.91725 2.91929 2.92865 2.93275 2.94023 2.94709 2.95094 2.95543 2.96677 2.97455 2.98028 2.98630 2.99463 2.99757 3.00994 3.01542 3.01944 3.02462 3.03709 3.03792 3.04666 3.05822 3.05958 3.06561 3.07323 3.07808 3.09008 3.09201 3.10012 3.10362 3.10539 3.10682 3.11750 3.13193 3.13940 3.14441 3.15064 3.16253 3.16906 3.17228 3.17700 3.18544 3.19231 3.19921 3.20670 3.20951 3.21955 3.22180 3.22330 3.22647 3.23123 3.23743 3.24123 3.24681 3.25640 3.26167 3.26342 3.26710 3.27411 3.27703 3.28083 3.28327 3.29709 3.30005 3.30669 3.30752 3.31610 3.32282 3.32696 3.33169 3.33778 3.34254 3.35328 3.35572 3.36281 3.36912 3.37370 3.37507 3.37830 3.40121 3.40679 3.41664 3.42013 3.42426 3.42625 3.43969 3.44928 3.45075 3.46256 3.47247 3.47806 3.48746 3.49713 3.50413 3.51088 3.52076 3.54851 3.55622 3.56376 3.57599 3.57800 3.59042 3.59214 3.60162 3.60827 3.61524 3.62120 3.62927 3.63957 3.64276 3.64580 3.66359 3.67443 3.68554 3.68673 3.69378 3.69657 3.71034 3.71998 3.72712 3.73348 3.74390 3.75148 3.76114 3.76548 3.76922 3.78525 3.78950 3.80213 3.80471 3.81694 3.82262 3.83549 3.84926 3.85684 3.86454 3.87643 3.88615 3.89913 3.90960 3.91635 3.92824 3.93146 3.94194 3.94683 3.96978 3.97707 4.00040 4.01139 4.01580 4.04252 4.05481 4.06061 4.07126 4.08907 4.09715 4.12125 4.12717 4.15525 4.15896 4.18211 4.19229 4.19736 4.20074 4.21313 4.21661 4.22442 4.23152 4.23743 4.24243 4.25609 4.26619 4.27444 4.28608 4.29323 4.29900 4.30009 4.30572 4.31883 4.32667 4.32996 4.33576 4.34249 4.34449 4.34982 4.35624 4.35739 4.36752 4.37905 4.38390 4.38648 4.39865 4.40306 4.42028 4.42392 4.42730 4.43954 4.45182 4.45616 4.46606 4.47182 4.48084 4.48351 4.48390 4.49238 4.50575 4.51275 4.51534 4.51837 4.52581 4.53703 4.55276 4.56226 4.56703 4.57670 4.58019 4.58918 4.59217 4.59505 4.61755 4.62326 4.62945 4.63293 4.64198 4.64910 4.65268 4.66441 4.66701 4.67878 4.68432 4.69560 4.70050 4.70500 4.72281 4.73695 4.76446 4.76930 4.79378 4.80519 4.81840 4.82193 4.82868 4.83723 4.84993 4.85918 4.86905 4.87661 4.89154 4.90481 4.90646 4.93518 4.95385 4.96636 4.98178 5.01812 5.06767 5.08911 5.10167 5.12434 5.13471 5.15255 5.15325 5.17596 5.23468 5.24801 5.26081 5.27406 5.29298 5.31554 5.34101 5.35179 5.36810 5.39373 5.41914 5.42264 5.42957 5.45765 5.47671 5.48839 5.50898 5.52472 5.55169 5.55841 5.56778 5.58074 5.58726 5.60865 5.61639 5.62326 5.64127 5.70039 5.72442 5.72719 5.77156 5.78833 5.79254 5.80233 5.82539 5.82916 5.85408 5.85794 5.87858 5.88563 5.89803 5.91091 5.92353 5.96045 5.96147 5.97872 5.98391 6.01785 6.08179 6.11606 6.26085 6.32394 6.37176 6.47685 6.63847 6.66673 6.82144 6.90887 7.05429 7.09239 7.12443 7.12901 7.14434 7.15459 7.16242 7.17076 7.17682 7.18495 7.19084 7.19587 7.20306 7.21154 7.22409 7.24077 7.25135 7.26623 7.28377 7.29747 7.31667 7.32205 7.33844 7.34377 7.35447 7.35495 7.36532 7.37327 7.38436 7.39950 7.40246 7.40950 7.41393 7.42521 7.45529 7.45842 7.47989 7.49116 7.50581 7.53206 7.55194 7.58507 7.59595 7.61587 7.63586 7.64646 7.66816 7.66970 7.68249 7.69480 7.72768 7.75255 7.77885 7.79651 7.80380 7.82879 7.84743 7.86499 7.89907 7.90043 7.91664 7.95462 7.96774 7.97061 7.97418 7.98360 8.01190 8.01793 8.03626 8.05732 8.06724 8.09369 8.09934 8.13829 8.17056 8.19319 8.20481 8.23017 8.25807 8.26655 8.28519 8.32015 8.32860 8.33735 8.37838 8.42240 8.43837 8.45689 8.47296 8.51641 8.54754 8.59791 8.67849 8.74142 8.78662 8.83358 9.38117 10.03625 10.15163 10.24870 10.41782 10.46199 10.58068 10.85200 10.88768 10.97485 11.35149 11.95772 14.41635 14.42842 14.42977 14.45385 14.61711 14.69735 14.77346 14.86019 15.09458 15.18200 17.53156 17.93120 17.96512 24.02096 24.19003 24.26580 24.34480 24.34909 24.41229 24.46589 24.51634 24.54943 24.55024 24.93937 24.97823 24.98970 25.07362 25.22383 25.36222 25.41126 25.62717 25.79553 25.99630 26.90910 28.23426 36.12620 36.29700 50.23076 50.49176 189.51013 216.05180 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.319671 -0.365091 -0.518079 -0.582736 -0.464434 -0.756194 -0.375826 -0.131907 -0.568135 -0.460498 0.085956 -0.098682 -0.600601 -0.569019 0.746196 0.483070 0.786594 0.750964 -0.421921 -0.396107 0.371777 -0.204284 -0.093131 -0.203031 0.094590 0.140341 0.162778 0.146536 0.244602 0.397057 0.167428 0.154078 0.142869 0.162087 0.142252 0.150576 0.141520 0.161805 0.200027 0.137945 0.146023 0.145701 0.135269 0.161811 0.165057 0.134379 0.138029 0.132032 -0.00000 2.9067 4.2741 0.8927 5.2454 -165.6473 -165.6233 -165.6468 -9.3648 -1.0400 -0.9124 -0.0082 0.0158 -0.0077 -9.3648 -1.0400 -0.9124 -32.6773 85.6592 -5.8865 42.3330 51.0257 0.7221 -0.2591 10.9691 -18.4992 2.4941 -11351.6814 -4265.5080 -1300.3207 -107.1566 13.0829 -20.6639 -24.7307 33.8732 35.4109 -2733.9681 -2060.5846 -957.2711 -28.0439 -3.2157 20.9294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 ALCAMI 2024-09-20T00:00:00.000 0 Single Point pyridate CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6527304 RMSD=5.300e-09 Dipole=1.6977096,-1.1732564,0.0051976 Quadrupole=-4.8102177,4.6207568,0.189461,5.1891488,-0.3340023,-0.4830247 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.0032745983 -0.5357339223 0.5759479081 0 0.9125551905 -3.3037365441 0.0047034255 0 -1.2529928016 -2.0473651255 -0.4577359011 0 -0.3075459385 -1.465977077 1.5322392643 0 -2.8012896421 1.2590488549 -0.6445229258 0 -4.0366962864 0.9894698994 -0.2408178809 0 3.9162396625 0.3284934763 0.9067927448 0 3.5242986732 1.7689086978 1.2513680127 0 2.7975529705 -0.6704282122 1.2140619736 0 4.4966603441 2.8173690378 0.7071380169 0 3.247205719 -2.1292100248 1.1090718833 0 4.1058374646 4.2545264818 1.0657248833 0 2.1411121722 -3.1545817116 1.3710357566 0 5.0623589141 5.3004230197 0.4866855698 0 -0.2877169983 -2.1131902339 0.5269769165 0 -2.1796280276 -1.0201340455 -0.3707596441 0 -1.8612073661 0.3074990831 -0.7319314544 0 -0.5263135362 0.7558695106 -1.1980251136 0 0.3140194096 -0.0657704759 -1.9630984632 0 -0.1087925785 2.0626883511 -0.9019859318 0 -3.4554193356 -1.3207777078 0.0359386858 0 1.5463845563 0.4061538329 -2.4088671066 0 1.1205077399 2.5289132589 -1.3522005255 0 1.9551060839 1.7017843875 -2.1039051917 0 -4.3535527913 -0.2522687769 0.0734200399 0 4.8276559218 0.0574815027 1.4555213244 0 4.1690560325 0.2626531448 -0.1592322809 0 3.4471855081 1.869834646 2.341402358 0 2.5232831669 1.9697578749 0.8562866993 0 1.9676914177 -0.4830444228 0.5269893234 0 2.4024971555 -0.4908079697 2.2205678418 0 4.5517580323 2.7213823119 -0.3855917546 0 5.5090103461 2.6125317454 1.079776621 0 3.6926121134 -2.3165621088 0.125243212 0 4.0396586103 -2.314427832 1.8457565073 0 3.0873390419 4.4491967247 0.7074951906 0 4.0661001043 4.3555998404 2.1569875127 0 2.5505994157 -4.1623536516 1.4644311693 0 1.5816635913 -2.925374387 2.2796308958 0 4.7614116853 6.3159072801 0.7588651558 0 5.0927024655 5.2433630521 -0.6063355467 0 6.0823306742 5.1454365498 0.8527626009 0 0.0066676512 -1.0683390662 -2.2256322131 0 -0.7597576517 2.7029672895 -0.3211626576 0 -3.7340407672 -2.3251628226 0.3227260564 0 2.183449826 -0.2424785912 -2.9989989937 0 1.4333833825 3.5376783198 -1.1087885549 0 2.9173428792 2.0654334939 -2.4456150564