Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF86 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4464,2.3999,3.5052;-.714,-1.2313,2.1584;-1.3711,-.4404,4.0502;.7043,-.3497,3.517;1.1105,1.5483,-.4138;1.9034,3.5425,-1.0116;.3677,-3.5519,-1.139;2.9744,1.0746,-3.2191;-1.6316,2.8651,-.8827;-1.3744,2.6462,.572;-.3414,3.3878,-.2702;-1.631,1.7138,-1.8569;-2.6304,3.9367,-1.2494;-1.1225,1.3107,1.1447;.991,2.8628,-.6054;-.7515,1.1058,2.402;2.36,.9251,-.6789;-.5352,-.2357,3.0253;2.2104,-.5093,-.2452;2.6909,1.027,-2.1052;1.3663,-1.3571,-.9554;2.8534,-.9428,.9029;1.1606,-2.6477,-.4929;2.653,-2.2456,1.3414;1.806,-3.097,.6552;-.6569,-3.1203,-1.9513;-.7339,-3.6591,-3.2261;-1.6182,-2.2286,-1.493;-1.7937,-3.3062,-4.051;-2.6629,-1.873,-2.3333;-2.7568,-2.4092,-3.6116;-1.8971,3.3171,1.2467;-.3127,4.4603,-.1185;-.9338,.9141,-1.6207;-2.6296,1.2756,-1.8952;-1.392,2.0722,-2.8593;-2.3939,4.3642,-2.2249;-3.6359,3.5166,-1.3042;-2.6443,4.7486,-.5217;-1.2831,.4419,.5173;3.1634,1.4101,-.1168;.8767,-1.0094,-1.8578;3.5027,-.2726,1.4508;3.1518,-2.5964,2.2345;1.642,-4.1089,1.0031;.0231,-4.354,-3.5667;-1.5601,-1.8173,-.4929;-1.8588,-3.7325,-5.0435;-3.4119,-1.1765,-1.9802;-3.5787,-2.1326,-4.2583; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499905/Gau-1838462.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499905/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF86 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7277 1.3322 1.3383 1.3383 1.3338 1.4212 1.208 1.3651 1.377 1.1504 1.4933 1.5208 1.5082 1.5102 1.5252 1.4748 1.0856 1.4708 1.0835 1.087 1.0912 1.091 1.091 1.0911 1.0904 1.3268 1.0836 1.4949 1.506 1.4677 1.0939 1.3913 1.3854 1.3863 1.0839 1.3892 1.0821 1.3916 1.3832 1.0815 1.0825 1.3861 1.389 1.3886 1.0825 1.3871 1.083 1.3875 1.0821 1.3893 1.0821 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.9542 120.2525 121.1507 117.0321 121.4801 114.5199 112.6467 122.7114 115.589 122.6208 111.6454 113.6057 123.6458 114.7736 124.459 114.9532 111.1768 114.9301 109.2055 110.0492 107.404 107.5027 107.4693 110.5988 110.3959 112.0063 107.8013 107.9251 107.9656 123.7514 118.4208 117.789 122.3568 113.5901 124.0526 122.6012 112.3551 125.0406 106.0602 110.4275 110.8251 111.6135 110.3154 107.6364 107.4657 107.4414 112.3276 106.5032 111.4802 111.3269 119.5788 119.3791 120.927 119.1445 120.2357 120.6198 119.214 120.2858 120.5001 123.018 116.4851 120.4646 120.6006 119.8956 119.4986 119.6372 119.781 120.5818 117.52 121.4342 120.971 119.3379 120.0036 120.6566 119.0712 120.7654 120.1628 120.3906 119.3812 120.2272 120.6205 119.252 120.1259 119.6021 120.2171 120.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 7 7 -1 -2 179.0367 estimate D2E/DX2|estimate D2E/DX2 178.1244 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 0.8811 -178.8577 174.7063 -64.2129 54.9679 -25.6921 156.3706 129.979 -53.137 -0.7137 -147.3554 143.7268 -2.915 2.3638 144.0919 -138.4922 3.236 -33.3836 87.3601 -154.896 39.2479 159.9916 -82.2645 -179.2383 -58.4945 59.2494 151.2725 -89.5059 30.8393 82.9524 -157.826 -37.4808 -61.3618 57.8598 178.205 0.3558 -143.0179 140.3074 -3.0663 172.5006 -9.8165 98.9897 -83.3273 -40.2666 137.4164 -55.9928 124.2735 16.5567 -163.177 161.1008 -18.6329 -2.9434 177.7411 179.36 0.0445 -177.2677 62.0491 -56.7246 2.1088 -118.5744 122.6519 68.4092 -107.7275 -51.9038 131.9595 -171.5198 12.3436 -175.3983 4.5399 0.6771 -179.3846 176.4055 -3.5211 0.3224 -179.6043 -178.8556 -0.9976 1.2064 179.0644 -1.0184 179.8159 178.9081 -0.2576 178.3108 -1.6346 0.3173 -179.628 0.7034 -179.3517 179.8724 -0.1827 176.5014 -2.9991 -0.398 -179.8984 -177.1163 2.6066 -0.3393 179.3836 0.865 -179.5126 -179.6379 -0.0154 0.6203 -179.8336 -179.1043 0.4418 -0.5897 179.7111 179.791 0.0919 -0.1612 179.5381 -179.7033 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3427.9274718341 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.06D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 9.02D-07 NBFU= 801 Berny optimization. local minimum Step number 42 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00129 0.00209 0.00565 0.00641 0.00852 0.01006 0.01697 0.01790 0.01842 0.01913 0.02020 0.02142 0.02202 0.02224 0.02239 0.02242 0.02247 0.02248 0.02252 0.02256 0.02260 0.02268 0.02269 0.02280 0.02290 0.02309 0.02344 0.02399 0.02492 0.02567 0.03269 0.03582 0.03661 0.04157 0.04782 0.05497 0.05661 0.05873 0.05984 0.06141 0.07063 0.08103 0.09068 0.09386 0.09969 0.10650 0.10915 0.11382 0.11775 0.13477 0.14326 0.15721 0.15895 0.15941 0.15972 0.15994 0.15999 0.16002 0.16003 0.16010 0.16021 0.16025 0.16074 0.16119 0.16180 0.16222 0.16591 0.18506 0.19139 0.19877 0.20213 0.21978 0.22047 0.22143 0.22807 0.23092 0.23341 0.23592 0.24113 0.24413 0.24565 0.24943 0.25024 0.25145 0.25433 0.25975 0.26340 0.27980 0.28618 0.30011 0.31433 0.31487 0.32459 0.32648 0.33772 0.34277 0.34392 0.34590 0.34682 0.34702 0.34745 0.34821 0.34930 0.35376 0.35505 0.35572 0.35674 0.35689 0.35709 0.35726 0.35740 0.35748 0.35766 0.35795 0.35817 0.36418 0.36615 0.37138 0.41228 0.41769 0.43208 0.43350 0.43779 0.45592 0.47347 0.47423 0.47673 0.47802 0.47844 0.48078 0.48818 0.50068 0.51170 0.56827 0.57686 0.58676 0.60463 0.61537 0.78603 0.85759 1.04731 1.34521 1.58069 -6.12557015e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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2.15115 1.97495 2.15613 1.85520 1.91385 1.91779 1.94780 1.94230 1.88694 1.86689 1.86630 1.95791 1.85175 1.96055 1.95366 2.06538 2.10524 2.11190 2.08014 2.09550 2.10731 2.07669 2.10013 2.10633 2.14368 2.03373 2.10577 2.10729 2.09065 2.08512 2.08427 2.08194 2.11690 2.07823 2.08131 2.12334 2.07564 2.08719 2.12032 2.07593 2.08920 2.11801 2.09874 2.08672 2.09772 2.09905 2.08636 2.09776 2.09365 2.09478 2.09476 3.12318 3.12153 -0.00232 -3.13854 2.96734 -1.20790 0.86381 -0.13311 3.00690 1.66833 -1.49900 -0.01247 -2.59749 2.51209 -0.07293 0.01971 2.51125 -2.43996 0.05159 -0.61813 1.49296 -2.72804 0.65068 2.76176 -1.45924 3.12025 -1.05185 1.01033 2.66907 -1.53621 0.56107 1.46931 -2.73596 -0.63868 -1.04213 1.03578 3.13306 0.00706 -2.48172 2.42823 -0.06054 3.02089 -0.13438 1.73910 -1.41618 -0.66588 2.46203 -0.92915 2.21792 0.32662 -2.80949 2.83893 -0.29719 -0.05812 3.13392 3.09689 0.00574 3.10147 0.99767 -1.08359 -0.08600 -2.18980 2.01213 0.96355 -2.13912 -1.12239 2.05813 3.05119 -0.05149 -3.08458 0.03379 0.01794 3.13631 3.10376 -0.02892 0.00214 -3.13054 3.11388 -0.02607 -0.00433 3.13891 -0.01446 -3.13912 3.11819 -0.00647 -3.12599 0.00286 0.01406 -3.14028 0.00649 -3.12209 3.13122 0.00263 3.11803 -0.03294 0.00282 3.13503 -3.11857 0.03267 -0.00340 -3.13535 0.00191 3.13932 -3.13011 0.00730 -0.00075 -3.13595 3.13103 -0.00417 -0.00599 3.13507 3.13981 -0.00232 0.00540 -3.13565 3.14056 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.000745 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.267674e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.755 1.3459 1.3582 1.3584 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.502 1.5375 1.5161 1.5177 1.5468 1.4761 1.0851 1.4732 1.0824 1.0874 1.093 1.0936 1.0938 1.0943 1.0925 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3898 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.9617 117.7915 121.0051 116.7223 120.708 114.7199 113.1272 122.9695 115.9888 122.0906 111.1734 113.6934 124.0431 115.239 123.9738 115.2117 110.975 113.8265 109.2984 109.5879 108.0965 107.8786 107.9846 110.379 109.7481 111.7959 108.1086 108.428 108.281 124.5097 118.8275 116.6584 122.4451 113.2933 124.2609 123.2527 113.1565 123.5354 106.2958 109.6556 109.8814 111.5993 111.2862 108.1134 106.9654 106.931 112.1799 106.0973 112.3318 111.9361 118.3359 120.6227 121.0032 119.1837 120.0631 120.7397 118.9854 120.3291 120.6835 122.8238 116.5247 120.6514 120.7393 119.7851 119.4685 119.4199 119.2859 121.2901 119.0732 119.2511 121.6586 118.9254 119.5868 121.4855 118.9419 119.7019 121.3539 120.2487 119.5601 120.1908 120.267 119.5393 120.1927 119.9573 120.0219 120.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 7 -1 178.9464 -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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -0.1276 -179.8184 170.01 -69.2149 49.4852 -7.6176 172.2923 95.5828 -85.8909 -0.7155 -148.8264 143.931 -4.1799 1.1266 143.8828 -139.801 2.9552 -35.4161 85.5418 -156.3041 37.2815 158.2394 -83.6066 178.777 -60.2651 57.889 152.9288 -88.016 32.1494 84.1879 -156.7568 -36.5914 -59.7063 59.3489 179.5143 0.401 -142.1926 139.125 -3.4686 173.0908 -7.6938 99.6502 -81.1344 -38.1454 141.07 -53.2323 127.0834 18.719 -160.9653 162.6613 -17.023 -3.3309 179.561 177.4382 0.3301 177.6957 57.1564 -62.0908 -4.9344 -125.4737 115.2791 55.2039 -122.5685 -64.3112 117.9164 174.8175 -2.9549 -176.7361 1.9332 1.0274 179.6968 177.835 -1.655 0.1225 -179.3675 178.4133 -1.4931 -0.2469 179.8468 -0.8281 -179.8589 178.66 -0.3708 -179.107 0.1636 0.8051 -179.9244 0.3722 -178.8833 179.4059 0.1505 178.652 -1.8864 0.1625 179.6241 -178.6823 1.8704 -0.1954 -179.6427 0.1092 179.8694 -179.3417 0.4185 -0.0433 -179.6768 179.3945 -0.239 -0.3436 179.6257 179.8978 -0.1329 0.3101 -179.6591 179.9412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0640417702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4464,2.3999,3.5052;-.714,-1.2313,2.1584;-1.3711,-.4404,4.0502;.7043,-.3497,3.517;1.1105,1.5483,-.4138;1.9034,3.5425,-1.0116;.3677,-3.5519,-1.139;2.9744,1.0746,-3.2191;-1.6316,2.8651,-.8826;-1.3744,2.6462,.572;-.3414,3.3878,-.2702;-1.631,1.7138,-1.8569;-2.6304,3.9367,-1.2494;-1.1225,1.3107,1.1447;.991,2.8628,-.6054;-.7515,1.1058,2.402;2.36,.9251,-.6789;-.5352,-.2357,3.0253;2.2104,-.5093,-.2452;2.6909,1.027,-2.1052;1.3663,-1.3571,-.9554;2.8534,-.9428,.9029;1.1606,-2.6477,-.4929;2.653,-2.2456,1.3414;1.806,-3.097,.6552;-.6569,-3.1203,-1.9513;-.7339,-3.6591,-3.2261;-1.6182,-2.2286,-1.493;-1.7937,-3.3062,-4.051;-2.6629,-1.873,-2.3333;-2.7568,-2.4092,-3.6116;-1.8971,3.317,1.2467;-.3127,4.4603,-.1185;-.9338,.9141,-1.6207;-2.6296,1.2756,-1.8952;-1.392,2.0722,-2.8593;-2.394,4.3642,-2.2249;-3.6359,3.5166,-1.3042;-2.6443,4.7486,-.5217;-1.2831,.4419,.5173;3.1634,1.41,-.1168;.8767,-1.0094,-1.8578;3.5027,-.2726,1.4508;3.1518,-2.5964,2.2345;1.6419,-4.1089,1.0031;.0231,-4.354,-3.5667;-1.5602,-1.8173,-.4929;-1.8588,-3.7326,-5.0435;-3.4119,-1.1765,-1.9802;-3.5787,-2.1326,-4.2583; 0.000000 3.882164 0.000000 3.036315 2.153173 0.000000 2.980657 2.152816 2.144676 0.000000 4.302114 4.203767 5.480946 4.383960 0.000000 5.218113 6.299926 7.225459 6.090594 2.227730 0.000000 7.593094 4.174686 6.295430 5.660884 5.204760 7.259805 0.000000 7.659971 6.916597 8.603560 7.249661 3.401201 3.480081 5.703127 0.000000 4.568878 5.183707 5.943671 5.928596 3.077755 3.601569 6.726136 5.466250 0.000000 3.086411 4.241277 4.650315 4.687191 2.889942 3.748943 6.661767 5.979479 1.493305 0.000000 3.903977 5.231998 5.863583 5.422695 2.347846 2.369058 7.029763 5.004156 1.520844 1.525232 0.000000 5.534121 5.063360 6.293015 6.212144 3.102516 4.068229 5.677879 4.844992 1.508180 2.614312 2.642562 0.000000 5.453302 6.480333 6.987915 7.225817 4.516307 4.557107 8.067261 6.594353 1.510158 2.561328 2.549483 2.511802 0.000000 2.686204 2.767003 3.401466 3.423740 2.733471 4.334367 5.575002 5.990273 2.604902 1.474847 2.631880 3.070936 3.860258 0.000000 4.379240 5.225701 6.177817 5.234190 1.333760 1.208007 6.466986 3.736727 2.637242 2.651098 1.470828 3.124382 3.831853 3.152652 0.000000 1.727699 2.350042 2.343275 2.341125 3.404695 4.963758 5.956932 6.743925 3.828695 2.471874 3.537928 4.391091 4.987749 1.326846 3.894653 0.000000 5.249526 4.706367 6.176542 4.687444 1.421218 2.677668 4.921806 2.617754 4.442692 4.297938 3.678223 4.235299 5.856563 3.949934 2.373625 4.382462 0.000000 2.680351 1.332230 1.338310 1.338283 4.209330 6.042975 5.399434 7.281935 5.107743 3.876663 4.901811 5.370042 6.330255 2.504570 5.011179 1.494887 4.842552 0.000000 5.439445 3.853686 5.593048 4.055619 2.339256 4.135069 3.667660 3.454952 5.153061 4.845204 4.658334 4.721942 6.649027 4.043850 3.603876 4.288255 1.505994 4.278927 0.000000 6.573022 5.905224 7.519430 6.119748 2.372815 2.853804 5.224591 1.150406 4.853567 5.129888 4.258600 4.383183 6.124991 5.018426 2.917088 5.671992 1.467746 6.190628 2.459813 0.000000 6.107251 3.746959 5.778421 4.632062 2.966528 4.929281 2.418247 3.690963 5.178804 5.086387 5.089253 4.384924 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8198,-1.3754,-1.022;.0246,-2.0363,-1.5124;-1.6774,-3.0383,-2.4191;-1.3848,-3.1277,-.2698;-.9241,.7343,1.493;-2.3268,1.9164,2.7994;3.2879,-1.3666,-.4262;1.1337,2.0166,3.8847;-1.724,2.7438,-.7014;-2.3567,1.4026,-.9393;-2.5339,2.0944,.4327;-.2188,2.8891,-.5929;-2.3927,3.9394,-1.3547;-1.5733,.1614,-1.0964;-1.9437,1.5974,1.6877;-2.1007,-1.0582,-1.1769;-.2573,.167,2.644;-1.2837,-2.3049,-1.3459;.6456,-.9268,2.1155;.5095,1.2145,3.3381;1.5756,-.5986,1.1262;.5169,-2.2341,2.5724;2.3656,-1.6015,.58;1.338,-3.226,2.0278;2.258,-2.9192,1.0327;3.3033,-.0942,-1.0147;4.2026,.8559,-.5458;2.4411,.1759,-2.0724;4.2349,2.1121,-1.1527;2.4812,1.4343,-2.6709;3.3738,2.4037,-2.2113;-3.2836,1.4075,-1.5034;-3.5106,2.5266,.6084;.2699,2.0478,-.1073;.2068,2.9974,-1.5938;.0224,3.7914,-.024;-2.1935,4.8485,-.78;-1.9935,4.0807,-2.3638;-3.4747,3.8083,-1.4295;-.4942,.2298,-1.1647;-.9961,-.2316,3.3419;1.6594,.4218,.7787;-.215,-2.4783,3.3328;1.2471,-4.2493,2.3726;2.8861,-3.684,.5919;4.8547,.6116,.2842;1.7493,-.5856,-2.4082;4.9309,2.8617,-.7938;1.8101,1.657,-3.4922;3.3979,3.3826,-2.676; 0.1528942 0.1307565 0.1165849 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= 826 826 826 826 826 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.43D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 -3.48793371e-01 2.60967922e-01 -2.24825905e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002733033 0.011314289 0.008918381 -0.002270705 -0.009966914 -0.009853161 -0.010986101 -0.004391434 0.013223538 0.015247515 -0.003320005 0.005781256 -0.010290317 -0.006359203 0.004473292 0.013301581 0.010900857 -0.005459205 0.001851401 -0.012737757 0.001230538 0.001612073 0.000158246 -0.007974265 -0.004623430 -0.000778482 -0.004388124 -0.005921970 -0.002957486 0.006539745 0.006991357 0.007094932 -0.000772780 0.000521373 -0.004456651 -0.002731992 -0.002547971 0.003488052 -0.000189229 -0.002469051 -0.001949130 -0.003394885 -0.011393280 0.003698643 0.004193221 -0.001732473 -0.002815295 -0.004640666 0.010575559 -0.004767268 -0.002642388 -0.001429505 0.009978173 -0.008812031 0.000631712 0.000481248 0.000119357 0.000729387 0.000156349 0.003703742 -0.002002655 0.001869995 -0.005022189 0.003872712 0.002315597 0.002945983 0.004178658 0.005250061 0.005054054 0.002387744 -0.001429914 0.003883432 0.000351793 -0.004691057 0.002129250 -0.005206474 0.002910569 -0.005267283 0.002801141 -0.003871491 -0.002137386 -0.001372654 0.002201464 0.005201305 0.000051850 -0.001888057 -0.004787998 -0.003548858 0.003336439 0.001873779 -0.004087213 0.001460000 -0.002763697 0.000528893 -0.000200670 0.000402164 0.001227816 -0.000578613 -0.000558000 0.001908673 0.000203559 0.001387184 -0.001720969 -0.000549116 0.000205262 0.000594800 0.001137378 -0.001529824 0.000767847 0.000402937 -0.002070557 -0.001803769 -0.001426132 0.000141971 0.000310903 0.000902576 0.001364403 0.001554722 -0.001034537 0.000776567 -0.001749221 0.001309059 -0.000360745 -0.000309304 -0.000514848 0.000923113 0.000269691 0.000827088 0.000552597 0.000570630 -0.000419589 0.001324451 -0.001124663 -0.000801840 -0.000778781 0.001229993 -0.000235972 0.001008673 0.001756410 -0.000204652 0.000588751 -0.000047043 -0.000455172 -0.001368653 -0.000848060 0.000904833 0.000456267 -0.001073579 0.000498944 -0.000898434 0.015247515 0.004473351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.49170158236 -1928.49172241278 -0.000020830424 -1928.49172234954 0.000000063238 -1928.49172266486 -0.000000315315 -1928.49172267489 -0.000000010031 -1928.49172268306 -0.000000008174 -1928.49172268277 0.000000000296 -1928.49172268284 -0.000000000072 -1928.49172268327 -0.000000000436 -1928.49172268 9 1.921687263135e+03 -1.144587013957e+04 4.136316591721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT682816.400S 2024-10-10T01:47:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.396560 -0.078260 -0.064047 -0.047265 0.204768 -0.326762 0.004384 -0.349024 -0.059672 0.012394 -0.263270 -0.925039 -0.153925 -0.239544 -0.024656 -0.152478 0.211594 0.085707 0.860792 -0.170167 0.642971 -0.247878 -1.489109 -0.171167 -0.373362 -0.559923 -0.157679 0.353003 -0.165027 0.033786 -0.248983 0.210280 0.211531 0.149946 0.174057 0.173881 0.170886 0.169624 0.163094 0.212966 0.264036 0.210031 0.164262 0.171488 0.168744 0.165303 0.183743 0.168296 0.166988 0.162122 -0.00000 -101.57353 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32657 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 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0.85631 0.86025 0.86963 0.87231 0.87973 0.88078 0.89149 0.89274 0.89761 0.90352 0.91360 0.91737 0.92010 0.92143 0.92911 0.94021 0.94502 0.95714 0.95898 0.96991 0.96995 0.97857 0.98517 0.99331 0.99498 1.00091 1.01052 1.02001 1.02520 1.02968 1.03468 1.04107 1.04595 1.05113 1.06288 1.06615 1.07331 1.07625 1.08073 1.08768 1.09436 1.10574 1.10958 1.11554 1.12287 1.13362 1.14601 1.14769 1.15769 1.16846 1.17777 1.18517 1.18903 1.19682 1.20909 1.21390 1.21762 1.23328 1.23905 1.25679 1.25945 1.26942 1.27834 1.29050 1.30435 1.31365 1.31643 1.32461 1.33783 1.34992 1.36960 1.37293 1.37889 1.38488 1.38832 1.39664 1.40856 1.41571 1.43056 1.43359 1.44518 1.44735 1.45371 1.46657 1.47512 1.47808 1.48299 1.48997 1.49300 1.49882 1.51265 1.51757 1.52243 1.52282 1.52865 1.53443 1.54060 1.54547 1.55009 1.55367 1.56004 1.56903 1.57254 1.57572 1.58078 1.58487 1.58867 1.59199 1.60355 1.60453 1.61051 1.61737 1.62297 1.62323 1.63993 1.65090 1.65478 1.65913 1.66246 1.66913 1.67561 1.68268 1.68346 1.68619 1.69367 1.69990 1.70758 1.71510 1.71692 1.72896 1.73490 1.73729 1.75176 1.76039 1.76164 1.76488 1.77084 1.78124 1.79068 1.79627 1.80023 1.81048 1.81534 1.82548 1.83067 1.84062 1.84629 1.85453 1.85975 1.87696 1.87720 1.88825 1.89424 1.89906 1.90631 1.90984 1.92630 1.92737 1.93084 1.93701 1.94230 1.94636 1.95785 1.96559 1.96866 1.97862 1.98367 1.98919 1.99933 2.00195 2.00815 2.01446 2.02254 2.02545 2.03420 2.04037 2.04573 2.05129 2.05747 2.06676 2.07997 2.08563 2.08872 2.10171 2.10588 2.11293 2.11598 2.11917 2.12596 2.13261 2.14746 2.15334 2.16877 2.18549 2.19734 2.20019 2.21891 2.23387 2.23750 2.24617 2.26550 2.27335 2.29055 2.29935 2.30718 2.32566 2.33737 2.34199 2.35616 2.36515 2.39201 2.41461 2.41982 2.42718 2.43429 2.44702 2.45336 2.46433 2.47502 2.48529 2.48924 2.49851 2.51002 2.51664 2.53001 2.53685 2.55795 2.56540 2.58098 2.58882 2.61758 2.62259 2.63179 2.65374 2.65834 2.66436 2.67061 2.68066 2.69267 2.71661 2.71992 2.72974 2.73934 2.74613 2.75314 2.75530 2.76819 2.77112 2.77414 2.78205 2.78340 2.79023 2.79130 2.79894 2.80487 2.81094 2.81474 2.82187 2.82234 2.82818 2.83498 2.84512 2.84704 2.85474 2.85739 2.87541 2.88664 2.89225 2.89630 2.90241 2.90542 2.91163 2.92597 2.93406 2.94029 2.94111 2.95362 2.96141 2.97101 2.98141 2.98245 2.98495 3.00063 3.01598 3.03527 3.03722 3.04865 3.07365 3.07969 3.09527 3.11087 3.11782 3.12439 3.13248 3.14503 3.14858 3.16452 3.16591 3.18468 3.19299 3.20304 3.22451 3.23759 3.25504 3.26862 3.29493 3.32971 3.33606 3.34860 3.35522 3.38078 3.38443 3.40854 3.43380 3.44550 3.44969 3.53523 3.54566 3.55270 3.56395 3.58392 3.60575 3.63631 3.64104 3.66945 3.67836 3.69757 3.70575 3.71732 3.73952 3.74010 3.74408 3.76451 3.77253 3.78453 3.80003 3.81185 3.83207 3.85267 3.86704 3.89037 3.90242 3.92036 3.95466 3.99372 4.00736 4.01475 4.02524 4.03606 4.03779 4.09950 4.10214 4.11273 4.13835 4.15477 4.15813 4.16191 4.17616 4.18379 4.19477 4.19868 4.26086 4.31422 4.37677 4.55661 4.57840 4.65505 4.70934 4.84018 4.85652 4.92288 4.96675 5.10331 5.14298 5.17058 5.23529 5.45073 5.47106 5.65189 5.87694 5.88566 6.33115 6.37920 6.38937 6.41345 6.43605 6.47195 6.50195 6.73123 6.81790 9.81873 23.52038 23.61806 23.64542 23.68071 23.79530 23.81126 23.87863 23.88447 23.94987 23.95828 23.96762 23.97975 23.99088 24.00663 24.02918 24.07786 24.08242 24.09378 24.10084 24.18450 24.19698 24.22437 24.34638 25.92951 26.21917 26.73719 35.86979 49.94339 49.99002 50.01286 66.75917 66.78304 66.83210 215.81928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.444211 -0.052673 -0.075966 -0.038026 0.167721 -0.328224 -0.093125 -0.325148 -0.157850 -0.030600 -0.212998 -0.799987 -0.165075 -0.078608 -0.065995 -0.090987 0.273908 -0.122426 0.589283 -0.365247 -0.085007 -0.503543 -0.508832 -0.050864 -0.016279 -0.259220 -0.173199 0.107655 -0.155363 -0.099011 -0.208546 0.212012 0.212589 0.136832 0.180704 0.171996 0.173032 0.170354 0.163792 0.209906 0.260322 0.232678 0.162947 0.172803 0.166917 0.166455 0.181968 0.169973 0.170296 0.164446 -0.00000 -3.52566020e-01 6.76415881e-01 -2.09594674e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8961 1.7193 -5.3274 5.6692 -191.2985 -184.4589 -205.7995 -3.8403 2.1366 -36.6659 2.5538 9.3934 -11.9472 -3.8403 2.1366 -36.6659 -54.6142 -43.5783 -122.4843 10.3926 30.1190 -23.5687 -30.9679 -91.6503 -46.3643 9.5110 -6257.1160 -4649.1442 -4178.9608 137.9980 189.4469 -54.3020 -207.5416 -62.2300 -337.6894 -1783.2789 -1906.4316 -1578.1959 -105.1052 -21.3418 25.2197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.4917227 7.717E-9 4.767E-6 9.7214659,-1.4265155,-8.2949504,-16.7446306,20.5789631,5.7342662 C01 [X(C23H19Cl1F3N1O3)] -2.2140202 0.1965015 0.185299 -0.000000911 -0.000003970 -0.000002639 0.000001790 0.000013019 0.000011107 0.000007042 0.000001473 -0.000009861 -0.000014120 -0.000000471 -0.000004667 -0.000004391 0.000010154 0.000008207 -0.000013647 -0.000007207 0.000006284 -0.000008964 -0.000000084 0.000002929 -0.000003448 -0.000001028 0.000006843 0.000004212 -0.000000277 0.000007198 -0.000000404 -0.000002211 -0.000004430 0.000001781 -0.000005658 -0.000001698 -0.000000670 0.000011640 0.000000507 0.000004941 -0.000002635 0.000003033 -0.000000235 0.000002556 -0.000000223 0.000012347 0.000001127 -0.000007174 -0.000000675 -0.000004835 0.000002275 0.000003917 -0.000003018 -0.000005940 0.000006203 -0.000015379 0.000003027 0.000004481 0.000004330 0.000002496 0.000004563 0.000008015 -0.000003548 -0.000007971 -0.000016084 0.000001450 -0.000003843 -0.000000635 -0.000001675 0.000005860 0.000004279 -0.000003519 0.000001325 -0.000000285 0.000001565 -0.000000869 0.000003572 -0.000003962 0.000012285 -0.000000982 -0.000010218 0.000000551 0.000003445 0.000008272 0.000001929 -0.000001267 -0.000001648 -0.000003169 0.000003056 0.000000675 0.000001577 -0.000000075 0.000002014 0.000003764 -0.000000815 -0.000001197 -0.000001129 0.000000365 -0.000000259 -0.000005995 -0.000000201 0.000003435 -0.000000030 -0.000003485 0.000002427 0.000000138 -0.000003262 -0.000000468 -0.000002315 -0.000000902 0.000001167 -0.000002328 0.000000585 0.000002642 -0.000001405 0.000001284 0.000000830 -0.000001977 -0.000000607 0.000001027 -0.000000529 -0.000002905 -0.000002932 -0.000000518 0.000000852 0.000002131 -0.000001851 0.000003431 -0.000007479 0.000000029 0.000000891 -0.000001010 -0.000000422 -0.000000599 -0.000001739 0.000002334 0.000000345 -0.000000610 -0.000000282 0.000001545 -0.000003527 -0.000000165 0.000002117 0.000000803 0.000000208 0.000001221 -0.000000703 0.000000421 0.000000060 -0.000000688 0.000000564 -0.000000485 -0.000000525 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6972,2.2317,3.4387;-.797,-1.3854,1.9015;-1.3946,-.7057,3.8773;.677,-.5327,3.2513;1.107,1.4966,-.4812;1.9035,3.5529,-.9384;.1387,-3.4865,-.7419;3.0308,.9899,-3.2455;-1.6502,2.7413,-1.0663;-1.4642,2.5058,.4054;-.399,3.3096,-.3769;-1.5364,1.6019,-2.0601;-2.6817,3.7803,-1.4662;-1.1792,1.1746,.9762;.9713,2.8315,-.6302;-.8798,.9502,2.2536;2.4048,.8963,-.6971;-.6032,-.414,2.8127;2.2954,-.5353,-.2182;2.7504,.9647,-2.1263;1.29,-1.3404,-.7588;3.1467,-1.0189,.7698;1.1301,-2.6352,-.283;2.9858,-2.3331,1.2189;1.9815,-3.1424,.7021;-.83,-2.9564,-1.6057;-.6604,-3.0965,-2.9779;-1.9507,-2.3313,-1.0686;-1.6406,-2.5927,-3.8341;-2.9233,-1.8311,-1.9329;-2.7691,-1.9575,-3.3142;-2.0347,3.1504,1.0659;-.4111,4.3785,-.2067;-.7854,.8614,-1.7953;-2.5009,1.0939,-2.1392;-1.2824,1.9998,-3.0465;-2.4259,4.2175,-2.4357;-3.6657,3.3096,-1.5543;-2.7518,4.5859,-.7317;-1.2241,.3078,.3279;3.1651,1.4445,-.1374;.6336,-.9473,-1.5228;3.9162,-.3818,1.1887;3.6404,-2.7224,1.9898;1.8375,-4.156,1.0564;.2285,-3.5837,-3.3601;-2.0476,-2.2343,.0049;-1.5177,-2.6945,-4.9062;-3.7978,-1.3377,-1.525;-3.5251,-1.5623,-3.9827; Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF86 water EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6972,2.2317,3.4387;-.797,-1.3854,1.9015;-1.3946,-.7057,3.8773;.677,-.5327,3.2513;1.107,1.4966,-.4812;1.9035,3.5529,-.9384;.1387,-3.4865,-.7419;3.0308,.9899,-3.2455;-1.6502,2.7413,-1.0663;-1.4642,2.5058,.4054;-.399,3.3096,-.3769;-1.5364,1.6019,-2.0601;-2.6817,3.7803,-1.4662;-1.1792,1.1746,.9762;.9713,2.8315,-.6302;-.8798,.9502,2.2536;2.4048,.8963,-.6971;-.6032,-.414,2.8127;2.2954,-.5353,-.2182;2.7504,.9647,-2.1263;1.29,-1.3404,-.7588;3.1467,-1.0189,.7698;1.1301,-2.6352,-.283;2.9858,-2.3331,1.2189;1.9815,-3.1424,.7021;-.83,-2.9564,-1.6057;-.6604,-3.0965,-2.9779;-1.9507,-2.3313,-1.0686;-1.6406,-2.5927,-3.8341;-2.9233,-1.8311,-1.9329;-2.7691,-1.9575,-3.3142;-2.0347,3.1504,1.0659;-.4111,4.3785,-.2067;-.7854,.8614,-1.7953;-2.5009,1.0939,-2.1392;-1.2824,1.9998,-3.0465;-2.4259,4.2175,-2.4357;-3.6657,3.3096,-1.5543;-2.7518,4.5859,-.7317;-1.2241,.3078,.3279;3.1651,1.4445,-.1374;.6336,-.9473,-1.5228;3.9162,-.3818,1.1887;3.6404,-2.7224,1.9898;1.8375,-4.156,1.0564;.2285,-3.5837,-3.3601;-2.0476,-2.2343,.0049;-1.5177,-2.6945,-4.9062;-3.7978,-1.3377,-1.525;-3.5251,-1.5623,-3.9827; Optimization CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.755 1.3459 1.3582 1.3584 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.502 1.5375 1.5161 1.5177 1.5468 1.4761 1.0851 1.4732 1.0824 1.0874 1.093 1.0936 1.0938 1.0943 1.0925 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3898 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.9617 117.7915 121.0051 116.7223 120.708 114.7199 113.1272 122.9695 115.9888 122.0906 111.1734 113.6934 124.0431 115.239 123.9738 115.2117 110.975 113.8265 109.2984 109.5879 108.0965 107.8786 107.9846 110.379 109.7481 111.7959 108.1086 108.428 108.281 124.5097 118.8275 116.6584 122.4451 113.2933 124.2609 123.2527 113.1565 123.5354 106.2958 109.6556 109.8814 111.5993 111.2862 108.1134 106.9654 106.931 112.1799 106.0973 112.3318 111.9361 118.3359 120.6227 121.0032 119.1837 120.0631 120.7397 118.9854 120.3291 120.6835 122.8238 116.5247 120.6514 120.7393 119.7851 119.4685 119.4199 119.2859 121.2901 119.0732 119.2511 121.6586 118.9254 119.5868 121.4855 118.9419 119.7019 121.3539 120.2487 119.5601 120.1908 120.267 119.5393 120.1927 119.9573 120.0219 120.0207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 7 7 -1 -2 178.9464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8518 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -0.1276 -179.8184 170.01 -69.2149 49.4852 -7.6176 172.2923 95.5828 -85.8909 -0.7155 -148.8264 143.931 -4.1799 1.1266 143.8828 -139.801 2.9552 -35.4161 85.5418 -156.3041 37.2815 158.2394 -83.6066 178.777 -60.2651 57.889 152.9288 -88.016 32.1494 84.1879 -156.7568 -36.5914 -59.7063 59.3489 179.5143 0.401 -142.1926 139.125 -3.4686 173.0908 -7.6938 99.6502 -81.1344 -38.1454 141.07 -53.2323 127.0834 18.719 -160.9653 162.6613 -17.023 -3.3309 179.561 177.4382 0.3301 177.6957 57.1564 -62.0908 -4.9344 -125.4737 115.2791 55.2039 -122.5685 -64.3112 117.9164 174.8175 -2.9549 -176.7361 1.9332 1.0274 179.6968 177.835 -1.655 0.1225 -179.3675 178.4133 -1.4931 -0.2469 179.8468 -0.8281 -179.8589 178.66 -0.3708 -179.107 0.1636 0.8051 -179.9244 0.3722 -178.8833 179.4059 0.1505 178.652 -1.8864 0.1625 179.6241 -178.6823 1.8704 -0.1954 -179.6427 0.1092 179.8694 -179.3417 0.4185 -0.0433 -179.6768 179.3945 -0.239 -0.3436 179.6257 179.8978 -0.1329 0.3101 -179.6591 179.9412 -0.0281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00131 0.00165 0.00208 0.00263 0.00487 0.00649 0.01268 0.01505 0.01623 0.01727 0.01738 0.01761 0.01810 0.01831 0.01867 0.01927 0.02049 0.02116 0.02173 0.02259 0.02272 0.02328 0.02405 0.02479 0.02581 0.02644 0.02723 0.02905 0.02941 0.02975 0.03053 0.03123 0.03290 0.03636 0.04288 0.04428 0.04493 0.04561 0.04662 0.05573 0.06112 0.06213 0.06810 0.07537 0.08386 0.09216 0.10107 0.10555 0.10743 0.10856 0.10985 0.11126 0.11430 0.11581 0.11911 0.12021 0.12090 0.12099 0.12174 0.12265 0.12409 0.12449 0.12645 0.13827 0.14378 0.14701 0.14971 0.15774 0.15887 0.16905 0.17529 0.17764 0.17983 0.18091 0.18350 0.19033 0.19339 0.19457 0.19865 0.20729 0.20881 0.21531 0.21904 0.22055 0.22693 0.23504 0.24017 0.24344 0.24999 0.25751 0.26235 0.27663 0.28802 0.28832 0.29280 0.30003 0.31756 0.31786 0.32100 0.32502 0.33067 0.33203 0.33402 0.33554 0.33631 0.33858 0.34174 0.34365 0.35115 0.35216 0.35532 0.35625 0.35660 0.35706 0.35818 0.35889 0.35921 0.36021 0.36026 0.36105 0.36210 0.36603 0.36857 0.38153 0.39471 0.40743 0.40989 0.42816 0.43799 0.44129 0.46114 0.46303 0.46470 0.47266 0.50045 0.50294 0.51065 0.61463 0.68688 0.77630 0.79087 1.20755 1.28661 Angle between quadratic step and forces= 80.00 degrees. 1 2 0.00031678 0.00000015 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31648 2.54329 2.56663 2.56704 2.55108 2.73265 2.30244 2.61726 2.64938 2.18090 2.83828 2.90542 2.86506 2.86811 2.92302 2.78952 2.05052 2.78404 2.04544 2.05490 2.06544 2.06657 2.06706 2.06801 2.06445 2.51549 2.04725 2.83474 2.86031 2.78173 2.06287 2.63980 2.62829 2.62419 2.04317 2.64203 2.04718 2.64069 2.62582 2.04774 2.04731 2.62629 2.62874 2.63711 2.04732 2.63434 2.04510 2.63698 2.04836 2.63737 2.04799 2.04810 2.07627 2.05585 2.11194 2.03719 2.10675 2.00224 1.97444 2.14622 2.02439 2.13088 1.94034 1.98432 2.16496 2.01130 2.16375 2.01082 1.93688 1.98665 1.90762 1.91267 1.88664 1.88284 1.88469 1.92648 1.91546 1.95121 1.88685 1.89243 1.88986 2.17311 2.07393 2.03607 2.13707 1.97734 2.16876 2.15117 1.97495 2.15610 1.85521 1.91385 1.91779 1.94778 1.94231 1.88694 1.86690 1.86630 1.95791 1.85175 1.96056 1.95365 2.06535 2.10526 2.11190 2.08015 2.09550 2.10730 2.07669 2.10014 2.10633 2.14368 2.03374 2.10576 2.10730 2.09065 2.08512 2.08427 2.08193 2.11691 2.07822 2.08133 2.12334 2.07564 2.08718 2.12032 2.07593 2.08919 2.11803 2.09874 2.08672 2.09772 2.09905 2.08635 2.09776 2.09365 2.09478 2.09476 3.12320 3.12155 -0.00223 -3.13842 2.96723 -1.20803 0.86368 -0.13295 3.00707 1.66823 -1.49908 -0.01249 -2.59751 2.51207 -0.07295 0.01966 2.51123 -2.43999 0.05158 -0.61813 1.49299 -2.72802 0.65068 2.76180 -1.45921 3.12025 -1.05182 1.01035 2.66911 -1.53617 0.56111 1.46936 -2.73592 -0.63864 -1.04207 1.03583 3.13312 0.00700 -2.48173 2.42819 -0.06054 3.02100 -0.13428 1.73922 -1.41606 -0.66576 2.46214 -0.92908 2.21802 0.32671 -2.80937 2.83897 -0.29711 -0.05814 3.13393 3.09688 0.00576 3.10138 0.99757 -1.08369 -0.08612 -2.18993 2.01200 0.96349 -2.13922 -1.12244 2.05803 3.05114 -0.05157 -3.08463 0.03374 0.01793 3.13630 3.10381 -0.02888 0.00214 -3.13055 3.11390 -0.02606 -0.00431 3.13892 -0.01445 -3.13913 3.11820 -0.00647 -3.12601 0.00285 0.01405 -3.14027 0.00650 -3.12210 3.13122 0.00263 3.11807 -0.03292 0.00284 3.13503 -3.11859 0.03265 -0.00341 -3.13536 0.00191 3.13931 -3.13010 0.00730 -0.00076 -3.13595 3.13102 -0.00417 -0.00600 3.13506 3.13981 -0.00232 0.00541 -3.13564 3.14057 -0.00049 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -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 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0.00002 0.00004 0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00005 -0.00005 0.00002 -0.00002 0.00004 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00008 -0.00000 -0.00036 -0.00038 0.00040 0.00042 0.00044 -0.00023 -0.00028 0.00017 0.00016 -0.00002 -0.00003 0.00001 0.00000 0.00008 0.00001 0.00008 0.00002 0.00007 0.00002 0.00003 0.00006 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00020 0.00004 0.00017 0.00001 -0.00013 -0.00012 -0.00017 -0.00016 -0.00014 -0.00012 -0.00041 -0.00044 -0.00044 -0.00047 -0.00032 -0.00034 0.00001 0.00002 -0.00001 0.00000 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00034 0.00047 0.00033 0.00046 0.00028 0.00041 0.00016 0.00016 0.00002 0.00003 -0.00013 -0.00013 0.00001 0.00001 -0.00010 -0.00005 -0.00010 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00008 0.00005 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00000 0.00003 0.00006 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00000 -0.00005 -0.00002 -0.00004 -0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00004 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00005 -0.00004 0.00001 -0.00002 -0.00001 -0.00009 -0.00003 0.00004 -0.00002 0.00006 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00005 -0.00005 0.00002 -0.00002 0.00004 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00008 -0.00000 -0.00036 -0.00038 0.00040 0.00042 0.00044 -0.00023 -0.00028 0.00017 0.00016 -0.00002 -0.00003 0.00001 0.00000 0.00008 0.00001 0.00008 0.00002 0.00007 0.00002 0.00003 0.00006 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00020 0.00004 0.00017 0.00001 -0.00013 -0.00012 -0.00017 -0.00016 -0.00014 -0.00012 -0.00041 -0.00044 -0.00044 -0.00047 -0.00032 -0.00034 0.00001 0.00002 -0.00001 0.00000 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00034 0.00047 0.00033 0.00046 0.00028 0.00041 0.00016 0.00016 0.00002 0.00003 -0.00013 -0.00013 0.00001 0.00001 -0.00010 -0.00005 -0.00010 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00008 0.00005 0.00003 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00000 0.00003 0.00006 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 3.31647 2.54325 2.56661 2.56700 2.55105 2.73267 2.30242 2.61726 2.64936 2.18090 2.83825 2.90541 2.86504 2.86810 2.92300 2.78952 2.05052 2.78403 2.04545 2.05491 2.06545 2.06656 2.06706 2.06801 2.06445 2.51549 2.04726 2.83473 2.86031 2.78172 2.06287 2.63982 2.62828 2.62417 2.04319 2.64203 2.04718 2.64068 2.62581 2.04774 2.04731 2.62626 2.62875 2.63713 2.04732 2.63433 2.04510 2.63697 2.04835 2.63737 2.04799 2.04809 2.07630 2.05581 2.11194 2.03719 2.10673 2.00223 1.97446 2.14628 2.02435 2.13090 1.94032 1.98431 2.16487 2.01127 2.16379 2.01080 1.93694 1.98663 1.90764 1.91270 1.88659 1.88286 1.88468 1.92649 1.91548 1.95121 1.88684 1.89242 1.88984 2.17305 2.07395 2.03611 2.13709 1.97730 2.16877 2.15113 1.97494 2.15615 1.85516 1.91387 1.91777 1.94781 1.94231 1.88696 1.86691 1.86631 1.95790 1.85175 1.96055 1.95366 2.06538 2.10523 2.11190 2.08013 2.09549 2.10732 2.07670 2.10012 2.10633 2.14367 2.03374 2.10577 2.10728 2.09066 2.08512 2.08428 2.08194 2.11689 2.07826 2.08129 2.12334 2.07564 2.08721 2.12030 2.07594 2.08920 2.11800 2.09874 2.08671 2.09772 2.09905 2.08636 2.09776 2.09365 2.09478 2.09476 3.12312 3.12155 -0.00259 -3.13881 2.96763 -1.20761 0.86412 -0.13318 3.00679 1.66841 -1.49892 -0.01251 -2.59754 2.51208 -0.07295 0.01974 2.51124 -2.43990 0.05159 -0.61806 1.49300 -2.72799 0.65075 2.76181 -1.45919 3.12029 -1.05183 1.01036 2.66906 -1.53622 0.56106 1.46931 -2.73597 -0.63869 -1.04210 1.03581 3.13309 0.00720 -2.48169 2.42836 -0.06053 3.02087 -0.13440 1.73905 -1.41622 -0.66590 2.46201 -0.92949 2.21759 0.32626 -2.80984 2.83866 -0.29745 -0.05813 3.13395 3.09687 0.00577 3.10143 0.99763 -1.08363 -0.08608 -2.18988 2.01205 0.96383 -2.13875 -1.12211 2.05849 3.05142 -0.05116 -3.08447 0.03390 0.01796 3.13633 3.10368 -0.02901 0.00215 -3.13054 3.11380 -0.02610 -0.00441 3.13887 -0.01448 -3.13914 3.11818 -0.00648 -3.12593 0.00291 0.01408 -3.14027 0.00650 -3.12207 3.13122 0.00264 3.11802 -0.03295 0.00281 3.13503 -3.11856 0.03270 -0.00339 -3.13532 0.00192 3.13933 -3.13011 0.00730 -0.00075 -3.13594 3.13101 -0.00418 -0.00598 3.13508 3.13981 -0.00231 0.00539 -3.13567 3.14054 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001105 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.105557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.755 1.3459 1.3582 1.3584 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.502 1.5375 1.5161 1.5177 1.5468 1.4761 1.0851 1.4732 1.0824 1.0874 1.093 1.0936 1.0938 1.0943 1.0925 1.3311 1.0834 1.5001 1.5136 1.472 1.0916 1.3969 1.3908 1.3887 1.0812 1.3981 1.0833 1.3974 1.3895 1.0836 1.0834 1.3898 1.3911 1.3955 1.0834 1.394 1.0822 1.3954 1.0839 1.3956 1.0837 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.9617 117.7915 121.0051 116.7223 120.708 114.7199 113.1272 122.9695 115.9888 122.0906 111.1734 113.6934 124.0431 115.239 123.9738 115.2117 110.975 113.8265 109.2984 109.5879 108.0965 107.8786 107.9846 110.379 109.7481 111.7959 108.1086 108.428 108.281 124.5097 118.8275 116.6584 122.4451 113.2933 124.2609 123.2527 113.1565 123.5354 106.2958 109.6556 109.8814 111.5993 111.2862 108.1134 106.9654 106.931 112.1799 106.0973 112.3318 111.9361 118.3359 120.6227 121.0032 119.1837 120.0631 120.7397 118.9854 120.3291 120.6835 122.8238 116.5247 120.6514 120.7393 119.7851 119.4685 119.4199 119.2859 121.2901 119.0732 119.2511 121.6586 118.9254 119.5868 121.4855 118.9419 119.7019 121.3539 120.2487 119.5601 120.1908 120.267 119.5393 120.1927 119.9573 120.0219 120.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 7 -1 178.9464 -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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -0.1276 -179.8184 170.01 -69.2149 49.4852 -7.6176 172.2923 95.5828 -85.8909 -0.7155 -148.8264 143.931 -4.1799 1.1266 143.8828 -139.801 2.9552 -35.4161 85.5418 -156.3041 37.2815 158.2394 -83.6066 178.777 -60.2651 57.889 152.9288 -88.016 32.1494 84.1879 -156.7568 -36.5914 -59.7063 59.3489 179.5143 0.401 -142.1926 139.125 -3.4686 173.0908 -7.6938 99.6502 -81.1344 -38.1454 141.07 -53.2323 127.0834 18.719 -160.9653 162.6613 -17.023 -3.3309 179.561 177.4382 0.3301 177.6957 57.1564 -62.0908 -4.9344 -125.4737 115.2791 55.2039 -122.5685 -64.3112 117.9164 174.8175 -2.9549 -176.7361 1.9332 1.0274 179.6968 177.835 -1.655 0.1225 -179.3675 178.4133 -1.4931 -0.2469 179.8468 -0.8281 -179.8589 178.66 -0.3708 -179.107 0.1636 0.8051 -179.9244 0.3722 -178.8833 179.4059 0.1505 178.652 -1.8864 0.1625 179.6241 -178.6823 1.8704 -0.1954 -179.6427 0.1092 179.8694 -179.3417 0.4185 -0.0433 -179.6768 179.3945 -0.239 -0.3436 179.6257 179.8978 -0.1329 0.3101 -179.6591 179.9412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 835 A 804 A 804 1285 835 116 116 3459.4226171298 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0665852908 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.931473 0.000000 3.050779 2.173200 0.000000 3.092837 2.172891 2.170978 0.000000 4.377338 4.196259 5.486776 4.270210 0.000000 5.260052 6.304340 7.225248 5.979173 2.252056 0.000000 7.132651 3.503991 5.605439 4.996034 5.083067 7.259967 0.000000 7.753616 6.839989 8.555297 7.075819 3.405741 3.628047 5.888154 0.000000 4.632827 5.154151 6.032097 5.897152 3.081171 3.647432 6.487731 5.452284 0.000000 3.140802 4.221948 4.729994 4.681494 2.900917 3.774036 6.308173 5.985909 1.501951 0.000000 3.976076 5.233769 5.933939 5.393016 2.359198 2.382434 6.827138 5.037218 1.537483 1.546795 0.000000 5.597985 5.016445 6.371599 6.137273 3.080848 4.110669 5.516837 4.758032 1.516123 2.626872 2.653904 0.000000 5.513121 6.448094 7.094623 7.220633 4.532081 4.621079 7.828521 6.601861 1.517737 2.570889 2.572748 2.531749 0.000000 2.722858 2.748821 3.463881 3.396573 2.730308 4.338805 5.139550 5.964969 2.616856 1.476149 2.645305 3.086882 3.874546 0.000000 4.438422 5.226698 6.198919 5.144957 1.349971 1.218397 6.373605 3.804300 2.659022 2.666440 1.473250 3.137651 3.865681 3.154428 0.000000 1.755004 2.363447 2.375556 2.370237 3.424244 4.970933 5.449342 6.747962 3.850124 2.485445 3.566151 4.411781 5.009325 1.331141 3.909272 0.000000 5.339453 4.712748 6.158425 4.540585 1.446055 2.714215 4.934234 2.625893 4.470191 4.332915 3.713136 4.229468 5.897530 3.965117 2.409158 4.415652 0.000000 2.720445 1.345853 1.358203 1.358419 4.174357 6.007590 4.756660 7.202684 5.108704 3.880969 4.907183 5.355243 6.342042 2.495690 4.986585 1.500079 4.804507 0.000000 5.475845 3.844280 5.515232 3.828365 2.368632 4.169690 3.692609 3.468720 5.198392 4.875617 4.697728 4.758503 6.704780 4.052604 3.641231 4.289379 1.513612 4.195563 0.000000 6.667848 5.859197 7.484267 5.954821 2.385360 2.971033 5.343342 1.154084 4.862571 5.152330 4.298554 4.334400 6.153920 5.011120 2.981301 5.688805 1.472028 6.127092 2.469466 0.000000 5.859026 3.381547 5.394753 4.136328 2.856448 4.934902 2.435497 3.826762 5.039738 4.871718 4.961957 4.282369 6.518892 3.928425 4.185998 4.362327 2.499911 4.147058 1.396920 3.052278 0.000000 5.697789 4.119156 5.511593 3.534634 3.471731 5.036353 4.174009 4.491235 6.365504 5.815136 5.711589 6.066927 7.874105 4.854633 4.638698 4.721418 2.523908 4.312871 1.390831 3.532565 2.426375 0.000000 6.393502 3.169811 5.234982 4.137275 4.136612 6.270581 1.384992 5.052709 6.103212 5.799410 6.138980 5.312297 7.555619 4.629566 5.479950 4.830040 3.777275 4.185832 2.402404 4.356874 1.388661 2.790600 0.000000 6.271300 3.958980 5.376157 3.564049 4.592055 6.361646 3.644383 5.565558 7.243182 6.624100 6.770764 6.832736 8.758075 5.450730 5.843819 5.176262 3.799706 4.370788 2.402850 4.703355 2.787986 1.398105 2.406456 0.000000 6.598894 3.499362 5.236143 3.874337 4.866760 6.893802 2.366330 5.810353 7.136777 6.622864 6.961248 6.520220 8.623818 5.357406 6.203428 5.229124 4.295121 4.310354 2.782457 5.045733 2.420675 2.423102 1.397391 1.389523 0.000000 7.237413 3.843135 5.953783 5.633424 4.984564 7.091426 1.401990 5.759112 5.781578 5.855045 6.399870 4.634999 6.987900 4.883963 6.139656 5.491667 5.112023 5.102664 4.189873 5.335296 2.796945 5.021020 2.386310 4.788279 3.642124 0.000000 8.340561 5.172603 7.297215 6.867690 5.518573 7.412721 2.406377 5.513167 6.222008 6.593800 6.918981 4.866695 7.325367 5.843517 6.581434 6.617673 5.526372 6.382050 4.786779 5.371479 3.436939 5.732017 3.268228 5.611771 4.530422 1.389772 0.000000 6.535164 3.323740 5.235790 5.366630 4.934351 7.035343 2.409687 6.370568 5.081488 5.080034 5.891212 4.077367 6.168010 4.131313 5.948491 4.790859 5.433753 4.533866 4.688082 5.838051 3.402891 5.575375 3.193785 5.440733 4.388047 1.391067 2.428150 0.000000 8.778305 5.921693 7.942714 7.734152 5.959341 7.662506 3.677809 5.916285 6.009302 6.633124 6.952060 4.555498 6.877910 6.127320 6.819686 7.084587 6.195080 7.071242 5.727108 5.903590 4.428715 6.825685 4.504234 6.855940 5.830819 2.398954 1.395501 2.795098 0.000000 7.093385 4.407110 6.112425 6.443872 5.424442 7.298934 3.678962 6.718000 4.824731 5.138551 5.934643 3.704710 5.635906 4.531951 6.213220 5.425718 6.111819 5.469141 5.643969 6.328093 4.401237 6.693917 4.449531 6.715931 5.720116 2.399008 2.795350 1.394035 2.416615 0.000000 8.212463 5.605380 7.427919 7.550568 5.914504 7.605427 4.172478 6.506146 5.327628 5.954747 6.479826 3.970122 6.028706 5.544843 6.642942 6.559357 6.462402 6.679246 6.103879 6.357303 4.835974 7.249541 4.985013 7.335471 6.332644 2.770670 2.420041 2.419168 1.395431 1.395635 0.000000 2.874602 4.775346 4.814928 5.069018 3.872857 4.437202 7.213942 6.993943 2.204896 1.085086 2.186878 3.523886 2.688262 2.154932 3.466207 2.754183 5.281841 4.219719 5.829559 6.153418 5.877981 6.657148 6.731158 7.436260 7.474073 6.773601 7.567385 5.883248 7.559660 5.881966 6.768728 0.000000 4.240212 6.149450 6.595087 6.104240 3.268822 2.564070 7.902352 5.706459 2.225903 2.233945 1.082403 3.522870 2.664520 3.500565 2.117476 4.245709 4.505000 5.667625 5.609925 5.033264 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8198,-1.3754,-1.022;.0246,-2.0363,-1.5124;-1.6774,-3.0383,-2.4191;-1.3848,-3.1277,-.2698;-.9241,.7343,1.493;-2.3268,1.9164,2.7994;3.2879,-1.3666,-.4262;1.1337,2.0166,3.8847;-1.724,2.7438,-.7014;-2.3567,1.4026,-.9393;-2.5339,2.0944,.4327;-.2188,2.8891,-.5929;-2.3927,3.9394,-1.3547;-1.5733,.1614,-1.0964;-1.9437,1.5974,1.6877;-2.1007,-1.0582,-1.1769;-.2573,.167,2.644;-1.2837,-2.3049,-1.3459;.6456,-.9268,2.1155;.5095,1.2145,3.3381;1.5756,-.5986,1.1262;.5169,-2.2341,2.5724;2.3656,-1.6015,.58;1.338,-3.226,2.0278;2.258,-2.9192,1.0327;3.3033,-.0942,-1.0147;4.2026,.8559,-.5458;2.4411,.1759,-2.0724;4.2349,2.1121,-1.1527;2.4812,1.4343,-2.6709;3.3738,2.4037,-2.2113;-3.2836,1.4075,-1.5034;-3.5106,2.5266,.6084;.2699,2.0478,-.1073;.2068,2.9974,-1.5938;.0224,3.7914,-.024;-2.1935,4.8485,-.78;-1.9935,4.0807,-2.3638;-3.4747,3.8083,-1.4295;-.4942,.2298,-1.1647;-.9961,-.2316,3.3419;1.6594,.4218,.7787;-.215,-2.4783,3.3328;1.2471,-4.2493,2.3726;2.8861,-3.684,.5919;4.8547,.6116,.2842;1.7493,-.5856,-2.4082;4.9309,2.8617,-.7938;1.8101,1.657,-3.4922;3.3979,3.3826,-2.676; 0.1528942 0.1307565 0.1165849 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.43D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172268310 -1928.49172268313 -0.000000000028 -1928.49172268 2 1.921687261960e+03 -1.144587014019e+04 4.136316593514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15454 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= 780000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.93D-14 1.00D-09 XBig12= 3.44D+02 6.02D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.93D-14 1.00D-09 XBig12= 5.78D+01 8.66D-01. 150 vectors produced by pass 2 Test12= 7.93D-14 1.00D-09 XBig12= 9.51D-01 6.52D-02. 150 vectors produced by pass 3 Test12= 7.93D-14 1.00D-09 XBig12= 4.83D-03 5.11D-03. 150 vectors produced by pass 4 Test12= 7.93D-14 1.00D-09 XBig12= 1.37D-05 2.40D-04. 143 vectors produced by pass 5 Test12= 7.93D-14 1.00D-09 XBig12= 2.48D-08 8.28D-06. 62 vectors produced by pass 6 Test12= 7.93D-14 1.00D-09 XBig12= 3.98D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.78D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 958 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.375 18.126 475.230 -9.330 -15.781 396.764 414.649 25.335 495.801 -9.411 -8.108 416.496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT200280.200S 2024-10-10T18:18:56.000 -101.57353 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32657 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20315 -10.18501 -10.18379 -10.18211 -10.18203 -10.18165 -10.18116 -10.18075 -10.18017 -10.17747 -10.16006 -10.15856 -9.48805 -7.25273 -7.24282 -7.24248 -1.33255 -1.24679 -1.24037 -1.13502 -1.08645 -1.04484 -0.93540 -0.91085 -0.89147 -0.87970 -0.86342 -0.81703 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69422 -0.67782 -0.64775 -0.64298 -0.62420 -0.62129 -0.61498 -0.61085 -0.60745 -0.59100 -0.56078 -0.55713 -0.55050 -0.54730 -0.51791 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48295 -0.48013 -0.47722 -0.46814 -0.46003 -0.45341 -0.45286 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0.65624 0.65749 0.66194 0.66834 0.66988 0.67659 0.68055 0.68256 0.68497 0.68910 0.69056 0.69257 0.70080 0.70245 0.70528 0.70883 0.71076 0.71616 0.71728 0.72026 0.72319 0.72773 0.73251 0.73776 0.74403 0.74453 0.75167 0.75326 0.75746 0.76206 0.76890 0.77023 0.77444 0.78307 0.78575 0.78956 0.79086 0.79708 0.79960 0.80508 0.81079 0.81266 0.82040 0.82356 0.82998 0.83446 0.83960 0.84272 0.84790 0.85013 0.85631 0.86025 0.86963 0.87231 0.87973 0.88078 0.89149 0.89274 0.89761 0.90352 0.91360 0.91737 0.92010 0.92143 0.92911 0.94021 0.94502 0.95714 0.95898 0.96991 0.96995 0.97857 0.98517 0.99331 0.99498 1.00091 1.01052 1.02001 1.02520 1.02968 1.03468 1.04107 1.04595 1.05113 1.06288 1.06615 1.07331 1.07625 1.08073 1.08768 1.09436 1.10574 1.10958 1.11554 1.12287 1.13362 1.14601 1.14769 1.15769 1.16846 1.17777 1.18517 1.18903 1.19682 1.20909 1.21390 1.21762 1.23328 1.23905 1.25679 1.25945 1.26942 1.27834 1.29050 1.30435 1.31365 1.31643 1.32461 1.33783 1.34992 1.36960 1.37293 1.37889 1.38488 1.38832 1.39664 1.40856 1.41571 1.43056 1.43359 1.44518 1.44735 1.45371 1.46657 1.47512 1.47808 1.48299 1.48997 1.49300 1.49882 1.51265 1.51757 1.52243 1.52282 1.52865 1.53443 1.54060 1.54547 1.55009 1.55367 1.56004 1.56903 1.57254 1.57572 1.58078 1.58487 1.58867 1.59199 1.60355 1.60453 1.61051 1.61737 1.62297 1.62323 1.63993 1.65090 1.65478 1.65913 1.66246 1.66913 1.67561 1.68268 1.68346 1.68619 1.69367 1.69990 1.70758 1.71510 1.71692 1.72896 1.73490 1.73729 1.75176 1.76039 1.76164 1.76488 1.77084 1.78124 1.79068 1.79627 1.80023 1.81048 1.81534 1.82548 1.83067 1.84062 1.84629 1.85453 1.85975 1.87696 1.87720 1.88825 1.89424 1.89906 1.90631 1.90984 1.92630 1.92737 1.93084 1.93701 1.94230 1.94636 1.95785 1.96559 1.96866 1.97862 1.98367 1.98919 1.99933 2.00195 2.00815 2.01446 2.02254 2.02545 2.03420 2.04037 2.04573 2.05129 2.05747 2.06676 2.07997 2.08563 2.08872 2.10171 2.10588 2.11293 2.11598 2.11917 2.12596 2.13261 2.14746 2.15334 2.16877 2.18549 2.19734 2.20019 2.21891 2.23387 2.23750 2.24617 2.26550 2.27335 2.29055 2.29935 2.30718 2.32566 2.33737 2.34199 2.35616 2.36515 2.39201 2.41461 2.41982 2.42718 2.43429 2.44702 2.45336 2.46433 2.47502 2.48529 2.48924 2.49851 2.51002 2.51664 2.53001 2.53685 2.55795 2.56540 2.58098 2.58882 2.61758 2.62259 2.63179 2.65374 2.65834 2.66436 2.67061 2.68066 2.69267 2.71661 2.71992 2.72974 2.73934 2.74613 2.75314 2.75530 2.76819 2.77112 2.77414 2.78205 2.78340 2.79023 2.79130 2.79894 2.80487 2.81094 2.81474 2.82187 2.82234 2.82818 2.83498 2.84512 2.84704 2.85474 2.85739 2.87541 2.88664 2.89225 2.89630 2.90241 2.90542 2.91163 2.92597 2.93406 2.94029 2.94111 2.95362 2.96141 2.97101 2.98141 2.98245 2.98495 3.00063 3.01598 3.03527 3.03722 3.04865 3.07365 3.07969 3.09527 3.11087 3.11782 3.12439 3.13248 3.14503 3.14858 3.16452 3.16591 3.18468 3.19299 3.20304 3.22451 3.23759 3.25504 3.26862 3.29493 3.32971 3.33606 3.34860 3.35522 3.38078 3.38443 3.40854 3.43380 3.44550 3.44969 3.53523 3.54566 3.55270 3.56395 3.58392 3.60575 3.63631 3.64104 3.66945 3.67836 3.69757 3.70575 3.71732 3.73952 3.74010 3.74408 3.76451 3.77253 3.78453 3.80003 3.81185 3.83207 3.85267 3.86704 3.89037 3.90242 3.92036 3.95466 3.99372 4.00736 4.01476 4.02524 4.03606 4.03779 4.09950 4.10214 4.11273 4.13835 4.15477 4.15813 4.16191 4.17616 4.18379 4.19477 4.19868 4.26086 4.31422 4.37677 4.55661 4.57840 4.65505 4.70934 4.84018 4.85652 4.92288 4.96675 5.10331 5.14298 5.17058 5.23529 5.45073 5.47106 5.65189 5.87694 5.88566 6.33115 6.37920 6.38937 6.41345 6.43605 6.47195 6.50195 6.73123 6.81790 9.81873 23.52038 23.61806 23.64542 23.68071 23.79530 23.81126 23.87863 23.88447 23.94987 23.95828 23.96762 23.97975 23.99088 24.00663 24.02918 24.07786 24.08242 24.09378 24.10084 24.18450 24.19698 24.22437 24.34638 25.92951 26.21917 26.73719 35.86979 49.94339 49.99002 50.01286 66.75917 66.78304 66.83210 215.81928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.444211 -0.052673 -0.075966 -0.038026 0.167721 -0.328224 -0.093125 -0.325148 -0.157850 -0.030600 -0.212998 -0.799987 -0.165075 -0.078609 -0.065995 -0.090987 0.273908 -0.122426 0.589283 -0.365247 -0.085008 -0.503543 -0.508832 -0.050864 -0.016279 -0.259220 -0.173199 0.107655 -0.155363 -0.099011 -0.208546 0.212012 0.212589 0.136832 0.180704 0.171996 0.173032 0.170354 0.163792 0.209907 0.260322 0.232678 0.162947 0.172803 0.166917 0.166455 0.181968 0.169973 0.170296 0.164446 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.444211 -0.052673 -0.075966 -0.038026 0.167721 -0.328224 -0.093125 -0.325148 -0.157850 0.181412 -0.000409 -0.310455 0.342102 0.131298 -0.065995 -0.090987 0.534230 -0.122426 0.589283 -0.365247 0.147670 -0.340596 -0.508832 0.121939 0.150639 -0.259220 -0.006744 0.289623 0.014611 0.071285 -0.044100 0.00000 -3.52565753e-01 6.76415963e-01 -2.09594658e+00 3.91375202e+02 1.81255641e+01 4.75230166e+02 -9.32989614e+00 -1.57805604e+01 3.96764074e+02 -4.9551 -1.7981 0.0014 0.0017 0.0020 6.7677 16.9366 18.3976 26.6360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7772 18.1420 26.4431 38.3600 40.6100 43.9539 52.4941 58.6022 63.3858 68.4428 69.6446 101.3151 105.4629 127.9804 137.3355 174.8501 176.5149 201.0859 215.6140 217.7978 229.2255 235.1910 249.8861 268.4190 281.8134 284.7510 305.0765 323.2361 365.6914 370.2233 390.5966 402.7630 409.7419 424.9606 438.1860 463.9633 472.6079 477.7982 487.5028 488.8873 535.1400 545.0927 579.1849 592.6104 614.1654 616.9011 627.0556 630.7571 643.8786 651.1579 670.8076 706.2290 706.8036 714.9547 731.9394 763.9102 792.2793 799.7058 807.4382 822.2730 847.3432 856.8827 874.8430 903.7229 907.5215 918.7159 930.5954 934.7373 941.9845 963.3637 975.3563 985.8219 993.0511 994.7248 1008.9202 1011.3439 1014.2121 1015.8444 1019.6854 1023.6013 1039.6340 1045.1493 1062.8320 1080.9068 1092.4132 1100.3661 1104.9795 1137.3951 1172.2550 1174.7731 1174.8300 1179.7280 1184.1231 1222.6711 1240.4448 1257.3091 1278.0813 1278.6497 1295.7836 1317.6231 1327.5436 1332.6280 1339.2889 1349.6955 1354.0980 1365.1748 1375.8397 1412.3911 1420.0728 1435.5267 1470.2891 1470.8001 1475.6797 1479.3096 1493.7202 1508.5223 1517.5453 1520.2721 1622.4952 1629.3376 1637.6017 1639.6459 1684.1575 1698.9965 2314.0684 3022.7246 3040.1025 3085.5300 3093.9385 3099.4221 3099.7961 3143.3780 3159.5925 3173.1299 3180.7614 3182.5264 3183.4267 3191.8130 3191.9352 3194.4336 3199.5818 3200.8649 3213.1008 3220.2042 7.7893 8.6124 6.3992 7.6397 9.3333 7.1020 6.5332 8.2678 7.9019 6.8487 5.8918 5.7713 6.7592 5.4647 3.7678 2.8652 4.0371 4.3826 5.8463 5.1287 1.3564 4.4117 7.2262 4.6543 1.8698 3.9363 4.9215 5.2131 8.3864 7.1950 3.5373 3.6523 5.5821 2.9497 6.5392 3.9192 4.1418 3.5835 4.5148 5.3547 4.9656 13.6276 6.9940 5.8475 5.1542 8.5706 5.6249 4.9996 6.4212 6.7440 4.6299 2.0650 1.8377 8.4798 5.2799 3.1472 2.8014 2.0168 2.7853 4.4332 1.2476 4.7425 4.8354 1.5366 1.4514 1.7026 3.6970 1.6752 4.2140 2.4672 2.3364 1.4006 1.3678 1.3317 2.6399 1.4193 4.0960 4.7938 3.6764 1.8682 2.0278 9.9707 2.1517 1.3620 1.5143 6.8914 1.6258 1.7239 1.8081 1.8606 1.4019 1.1509 1.1409 2.5103 2.5846 7.6803 3.7945 2.3932 2.3531 2.4699 1.3743 1.7742 2.1303 1.3238 1.4917 2.5655 1.6487 1.2805 1.3657 1.7719 1.0880 2.4891 2.2076 1.0522 1.1419 1.1041 2.4660 2.4194 5.8778 6.2776 6.3699 5.9325 11.1711 7.6270 12.6694 1.0351 1.0418 1.1025 1.1016 1.1031 1.0851 1.0878 1.0943 1.0868 1.0880 1.0900 1.0892 1.0939 1.0923 1.0886 1.0970 1.0975 1.0941 1.0900 0.0013 0.0017 0.0026 0.0066 0.0091 0.0081 0.0106 0.0167 0.0187 0.0189 0.0168 0.0349 0.0443 0.0527 0.0419 0.0516 0.0741 0.1044 0.1601 0.1433 0.0420 0.1438 0.2659 0.1976 0.0875 0.1880 0.2699 0.3209 0.6608 0.5810 0.3180 0.3491 0.5522 0.3139 0.7398 0.4971 0.5450 0.4820 0.6322 0.7541 0.8378 2.3857 1.3823 1.2099 1.1455 1.9217 1.3031 1.1720 1.5685 1.6848 1.2275 0.6068 0.5409 2.5538 1.6666 1.0821 1.0361 0.7599 1.0699 1.7660 0.5278 2.0517 2.1804 0.7394 0.7043 0.8467 1.8863 0.8624 2.2031 1.3491 1.3095 0.8020 0.7947 0.7764 1.5833 0.8553 2.4824 2.9146 2.2522 1.1533 1.2913 6.4170 1.4321 0.9376 1.0647 4.9163 1.1696 1.3139 1.4639 1.5129 1.1400 0.9438 0.9425 2.2110 2.3432 7.1534 3.6520 2.3053 2.3278 2.5265 1.4271 1.8564 2.2513 1.4208 1.6115 2.8171 1.8388 1.5050 1.6226 2.1514 1.3857 3.1725 2.8324 1.3567 1.5012 1.4803 3.3460 3.2946 9.1166 9.8190 10.0646 9.3970 18.6686 12.9714 39.9721 5.5724 5.6732 6.1841 6.2128 6.2435 6.1431 6.3330 6.4367 6.4475 6.4852 6.5049 6.5037 6.5659 6.5568 6.5452 6.6166 6.6248 6.6550 6.6594 0.2491 3.3597 1.2475 2.0336 1.7053 0.9675 0.1860 1.7445 2.3828 2.3856 1.6459 0.4352 2.4199 1.1026 2.5737 0.8764 1.5852 0.8539 1.8390 1.1612 0.3200 8.4503 16.8929 5.2088 1.3147 6.9035 7.3318 0.3624 0.8808 0.9503 7.6334 20.0809 8.0226 0.5152 18.3628 0.5256 5.4422 5.4210 23.6996 6.7810 12.3229 7.1537 1.5285 1.4387 2.0586 9.6430 2.8673 7.2401 40.6455 4.2423 7.3060 71.4218 77.5109 38.7381 22.5782 5.6913 20.5793 106.4262 93.9955 47.8863 0.1108 6.9103 18.2904 64.9174 6.5483 66.9889 30.5497 1.2388 118.8046 70.9284 79.5500 9.0352 0.1918 2.0261 85.7312 18.9230 6.2304 22.8170 52.2278 138.8048 22.5577 427.8582 151.3232 134.5696 9.5801 467.9936 11.2934 77.8190 72.4182 8.6971 15.3061 24.0637 7.4723 293.6151 78.9209 330.6605 376.0077 620.3716 70.3994 4.7587 7.2022 6.3262 0.0023 26.3872 1.8265 62.5518 81.3464 16.6060 13.8075 9.8238 5.5139 59.0593 3.6829 12.5141 15.1019 2.9737 184.0671 101.1232 213.8533 14.7080 14.6297 56.2455 1033.7234 63.0538 24.6638 42.3480 48.2928 31.0576 45.0372 42.2303 3.2881 1.8988 12.6825 0.0206 3.5347 12.3508 1.6619 23.7286 7.5115 17.4391 6.3415 7.6987 0.8594 2.8468 0.04 -0.05 0.21 0.01 0.05 -0.18 -0.06 -0.02 0.02 0.18 0.03 -0.01 -0.05 -0.02 -0.03 -0.01 0.02 -0.02 -0.12 -0.07 -0.11 0.03 0.07 -0.15 -0.07 0.00 -0.02 -0.04 -0.01 -0.03 -0.05 -0.02 -0.02 -0.07 0.01 -0.02 -0.09 -0.00 -0.01 -0.02 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6972,2.2317,3.4387;-.797,-1.3854,1.9015;-1.3946,-.7057,3.8773;.677,-.5327,3.2513;1.107,1.4966,-.4812;1.9035,3.5529,-.9384;.1387,-3.4865,-.7419;3.0308,.9899,-3.2455;-1.6502,2.7413,-1.0663;-1.4642,2.5058,.4054;-.399,3.3096,-.3769;-1.5364,1.6019,-2.0601;-2.6817,3.7803,-1.4662;-1.1792,1.1746,.9762;.9713,2.8315,-.6302;-.8798,.9502,2.2536;2.4048,.8963,-.6971;-.6032,-.414,2.8127;2.2954,-.5353,-.2182;2.7504,.9647,-2.1263;1.29,-1.3404,-.7588;3.1467,-1.0189,.7698;1.1301,-2.6352,-.283;2.9858,-2.3331,1.2189;1.9815,-3.1424,.7021;-.83,-2.9564,-1.6057;-.6604,-3.0965,-2.9779;-1.9507,-2.3313,-1.0686;-1.6406,-2.5927,-3.8341;-2.9233,-1.8311,-1.9329;-2.7691,-1.9575,-3.3142;-2.0347,3.1504,1.0659;-.4111,4.3785,-.2067;-.7854,.8614,-1.7953;-2.5009,1.0939,-2.1392;-1.2824,1.9998,-3.0465;-2.4259,4.2175,-2.4357;-3.6657,3.3096,-1.5543;-2.7518,4.5859,-.7317;-1.2241,.3078,.3279;3.1651,1.4445,-.1374;.6336,-.9473,-1.5228;3.9162,-.3818,1.1887;3.6404,-2.7224,1.9898;1.8375,-4.156,1.0564;.2285,-3.5837,-3.3601;-2.0476,-2.2343,.0049;-1.5177,-2.6945,-4.9062;-3.7978,-1.3377,-1.525;-3.5251,-1.5623,-3.9827; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3459.4226171298 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0665852908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.931473 0.000000 3.050779 2.173200 0.000000 3.092837 2.172891 2.170978 0.000000 4.377338 4.196259 5.486776 4.270210 0.000000 5.260052 6.304340 7.225248 5.979173 2.252056 0.000000 7.132651 3.503991 5.605439 4.996034 5.083067 7.259967 0.000000 7.753616 6.839989 8.555297 7.075819 3.405741 3.628047 5.888154 0.000000 4.632827 5.154151 6.032097 5.897152 3.081171 3.647432 6.487731 5.452284 0.000000 3.140802 4.221948 4.729994 4.681494 2.900917 3.774036 6.308173 5.985909 1.501951 0.000000 3.976076 5.233769 5.933939 5.393016 2.359198 2.382434 6.827138 5.037218 1.537483 1.546795 0.000000 5.597985 5.016445 6.371599 6.137273 3.080848 4.110669 5.516837 4.758032 1.516123 2.626872 2.653904 0.000000 5.513121 6.448094 7.094623 7.220633 4.532081 4.621079 7.828521 6.601861 1.517737 2.570889 2.572748 2.531749 0.000000 2.722858 2.748821 3.463881 3.396573 2.730308 4.338805 5.139550 5.964969 2.616856 1.476149 2.645305 3.086882 3.874546 0.000000 4.438422 5.226698 6.198919 5.144957 1.349971 1.218397 6.373605 3.804300 2.659022 2.666440 1.473250 3.137651 3.865681 3.154428 0.000000 1.755004 2.363447 2.375556 2.370237 3.424244 4.970933 5.449342 6.747962 3.850124 2.485445 3.566151 4.411781 5.009325 1.331141 3.909272 0.000000 5.339453 4.712748 6.158425 4.540585 1.446055 2.714215 4.934234 2.625893 4.470191 4.332915 3.713136 4.229468 5.897530 3.965117 2.409158 4.415652 0.000000 2.720445 1.345853 1.358203 1.358419 4.174357 6.007590 4.756660 7.202684 5.108704 3.880969 4.907183 5.355243 6.342042 2.495690 4.986585 1.500079 4.804507 0.000000 5.475845 3.844280 5.515232 3.828365 2.368632 4.169690 3.692609 3.468720 5.198392 4.875617 4.697728 4.758503 6.704780 4.052604 3.641231 4.289379 1.513612 4.195563 0.000000 6.667848 5.859197 7.484267 5.954821 2.385360 2.971033 5.343342 1.154084 4.862571 5.152330 4.298554 4.334400 6.153920 5.011120 2.981301 5.688805 1.472028 6.127092 2.469466 0.000000 5.859026 3.381547 5.394753 4.136328 2.856448 4.934902 2.435497 3.826762 5.039738 4.871718 4.961957 4.282369 6.518892 3.928425 4.185998 4.362327 2.499911 4.147058 1.396920 3.052278 0.000000 5.697789 4.119156 5.511593 3.534634 3.471731 5.036353 4.174009 4.491235 6.365504 5.815136 5.711589 6.066927 7.874105 4.854633 4.638698 4.721418 2.523908 4.312871 1.390831 3.532565 2.426375 0.000000 6.393502 3.169811 5.234982 4.137275 4.136612 6.270581 1.384992 5.052709 6.103212 5.799410 6.138980 5.312297 7.555619 4.629566 5.479950 4.830040 3.777275 4.185832 2.402404 4.356874 1.388661 2.790600 0.000000 6.271300 3.958980 5.376157 3.564049 4.592055 6.361646 3.644383 5.565558 7.243182 6.624100 6.770764 6.832736 8.758075 5.450730 5.843819 5.176262 3.799706 4.370788 2.402850 4.703355 2.787986 1.398105 2.406456 0.000000 6.598894 3.499362 5.236143 3.874337 4.866760 6.893802 2.366330 5.810353 7.136777 6.622864 6.961248 6.520220 8.623818 5.357406 6.203428 5.229124 4.295121 4.310354 2.782457 5.045733 2.420675 2.423102 1.397391 1.389523 0.000000 7.237413 3.843135 5.953783 5.633424 4.984564 7.091426 1.401990 5.759112 5.781578 5.855045 6.399870 4.634999 6.987900 4.883963 6.139656 5.491667 5.112023 5.102664 4.189873 5.335296 2.796945 5.021020 2.386310 4.788279 3.642124 0.000000 8.340561 5.172603 7.297215 6.867690 5.518573 7.412721 2.406377 5.513167 6.222008 6.593800 6.918981 4.866695 7.325367 5.843517 6.581434 6.617673 5.526372 6.382050 4.786779 5.371479 3.436939 5.732017 3.268228 5.611771 4.530422 1.389772 0.000000 6.535164 3.323740 5.235790 5.366630 4.934351 7.035343 2.409687 6.370568 5.081488 5.080034 5.891212 4.077367 6.168010 4.131313 5.948491 4.790859 5.433753 4.533866 4.688082 5.838051 3.402891 5.575375 3.193785 5.440733 4.388047 1.391067 2.428150 0.000000 8.778305 5.921693 7.942714 7.734152 5.959341 7.662506 3.677809 5.916285 6.009302 6.633124 6.952060 4.555498 6.877910 6.127320 6.819686 7.084587 6.195080 7.071242 5.727108 5.903590 4.428715 6.825685 4.504234 6.855940 5.830819 2.398954 1.395501 2.795098 0.000000 7.093385 4.407110 6.112425 6.443872 5.424442 7.298934 3.678962 6.718000 4.824731 5.138551 5.934643 3.704710 5.635906 4.531951 6.213220 5.425718 6.111819 5.469141 5.643969 6.328093 4.401237 6.693917 4.449531 6.715931 5.720116 2.399008 2.795350 1.394035 2.416615 0.000000 8.212463 5.605380 7.427919 7.550568 5.914504 7.605427 4.172478 6.506146 5.327628 5.954747 6.479826 3.970122 6.028706 5.544843 6.642942 6.559357 6.462402 6.679246 6.103879 6.357303 4.835974 7.249541 4.985013 7.335471 6.332644 2.770670 2.420041 2.419168 1.395431 1.395635 0.000000 2.874602 4.775346 4.814928 5.069018 3.872857 4.437202 7.213942 6.993943 2.204896 1.085086 2.186878 3.523886 2.688262 2.154932 3.466207 2.754183 5.281841 4.219719 5.829559 6.153418 5.877981 6.657148 6.731158 7.436260 7.474073 6.773601 7.567385 5.883248 7.559660 5.881966 6.768728 0.000000 4.240212 6.149450 6.595087 6.104240 3.268822 2.564070 7.902352 5.706459 2.225903 2.233945 1.082403 3.522870 2.664520 3.500565 2.117476 4.245709 4.505000 5.667625 5.609925 5.033264 5.992011 6.537820 7.181391 7.656156 7.944434 7.478820 7.976048 6.937911 7.954035 6.917316 7.440534 2.400759 0.000000 5.411103 4.326015 5.916487 5.435981 2.389895 3.899838 4.568150 4.084465 2.193870 2.829731 2.855684 1.087404 3.496298 2.816747 2.885220 4.050980 3.374087 4.784690 3.732253 3.552766 3.198328 5.057280 4.264012 5.788972 5.470175 3.822735 4.132716 3.475552 4.101079 3.440775 3.766763 3.871250 3.877302 0.000000 5.971686 5.037638 6.376574 6.465478 3.991056 5.185330 5.468146 5.642208 2.142090 3.089152 3.526083 1.092986 2.775260 3.385093 4.165625 4.684613 5.117101 5.513304 5.417569 5.252942 4.711939 6.694886 5.525902 7.288748 6.790540 4.413793 4.653027 3.630624 4.147787 2.962526 3.280855 3.836530 4.346269 1.765054 0.000000 6.515704 6.014813 7.434466 7.065060 3.541663 4.123880 6.118020 4.434277 2.146217 3.493485 3.102130 1.093581 2.761461 4.107740 3.407249 5.418054 4.509179 6.373238 5.217978 4.263982 4.796593 6.579740 5.910953 7.428680 7.151700 5.181113 5.134537 4.808043 4.673247 4.313702 4.235812 4.336104 3.805509 1.763098 1.768797 0.000000 6.437416 7.270303 8.071888 8.033332 4.868765 4.628968 8.294477 6.391303 2.157835 3.453471 3.028454 2.788153 1.093843 4.738586 4.089232 5.920764 6.114611 7.233193 7.056781 6.121313 6.892752 8.291473 8.014864 9.249502 9.134495 7.395974 7.543589 6.706881 6.996515 6.089792 6.246664 3.681393 3.008917 3.790107 3.138523 2.568879 0.000000 5.907995 6.497328 7.126224 7.531020 5.217026 5.608445 7.830742 7.285861 2.150236 3.055036 3.472454 2.775946 1.094344 4.140540 4.752297 5.275269 6.588570 6.505017 7.218303 6.855056 6.842067 8.399138 7.743097 9.152776 8.866237 6.877934 7.217765 5.915843 6.643439 5.207758 5.625265 3.090464 3.681155 3.787844 2.570569 3.101993 1.771499 0.000000 5.211136 6.812616 7.147459 7.336293 4.949422 4.772982 8.574346 7.258684 2.174460 2.697749 2.700095 3.485127 1.092458 4.126350 4.116988 5.063096 6.340669 6.494522 7.208697 6.732884 7.173407 8.274053 8.210609 9.197689 9.175313 7.832200 8.272786 6.971639 7.898871 6.530709 7.034667 2.409593 2.407744 4.343945 3.773324 3.769035 1.773543 1.772307 0.000000 3.695442 2.350622 3.695155 3.587019 2.739048 4.681536 4.171148 5.598116 2.836786 2.212436 3.191965 2.734002 4.171547 1.083361 3.479516 2.059045 3.816529 2.660948 3.660096 4.717169 3.196595 4.589019 3.817896 5.048919 4.724358 3.814294 4.778662 3.072927 5.090034 3.545856 4.558896 3.046696 4.185400 2.237619 2.887028 3.775333 4.936393 4.302916 4.664675 0.000000 5.322144 5.278527 6.444475 4.645759 2.087189 2.584332 5.817109 3.144037 5.072567 4.780229 4.029699 5.081829 6.434772 4.492846 2.641828 4.724657 1.091621 5.133891 2.163864 2.087504 3.414290 2.625140 4.561314 4.017646 4.810881 6.122377 6.582036 6.426046 7.284073 7.142877 7.541828 5.603203 4.626278 4.323709 6.019414 5.343314 6.650622 7.221188 6.725385 4.557794 0.000000 6.041005 3.736870 5.773442 4.792244 2.698532 4.712388 2.702253 3.530884 4.362292 4.476847 4.527791 3.390577 5.774478 3.746160 3.897452 4.489145 2.686656 4.539869 2.152581 2.915684 1.081200 3.402442 2.152263 3.869160 3.403708 2.486995 2.900152 2.966482 3.636068 3.687882 3.975879 5.532866 5.584606 2.315006 3.791023 3.831202 6.072026 6.050295 6.534779 2.907139 3.748099 0.000000 5.759845 4.871255 5.961335 3.843101 3.769395 4.904830 5.257020 4.725236 6.769252 6.156268 5.890490 6.649821 8.240346 5.332046 4.722902 5.090169 2.733874 4.802407 2.151668 3.763166 3.407174 1.083321 3.873796 2.161958 3.405992 6.079770 6.758429 6.581489 7.809873 7.656590 8.212907 6.921320 6.582768 5.705654 7.377806 7.115765 8.632022 8.867657 8.533906 5.257299 2.378634 4.295071 0.000000 6.742168 4.635232 5.742854 3.894568 5.506698 7.139368 4.506433 6.446786 8.196408 7.476655 7.635592 7.867636 9.705524 6.280335 6.695801 5.830065 4.673439 4.900357 3.386300 5.597239 3.871590 2.152691 3.387486 1.083617 2.141601 5.741660 6.581456 6.384846 7.862746 7.698294 8.354541 8.218889 8.465317 6.837958 8.326369 8.479199 10.224815 10.115541 10.083522 5.967158 4.702491 4.952766 2.489227 0.000000 7.273474 3.915494 5.505321 4.392346 5.903417 7.963136 2.562820 6.812536 8.015130 7.463539 7.924120 7.365398 9.474788 6.125588 7.240172 5.906849 5.377990 4.800425 3.865683 6.097957 3.394494 3.411408 2.146522 2.160609 1.083390 3.954929 4.861917 4.711171 6.201427 6.083289 6.719812 8.269122 8.915695 6.339251 7.523014 8.028785 10.024341 9.635162 10.033962 5.461651 5.878169 4.289204 4.310852 2.485350 0.000000 8.994472 5.793886 7.955978 7.295227 5.905091 7.720243 2.621538 5.365027 6.985467 7.357048 7.537366 5.629921 8.141579 6.589925 7.011344 7.300640 5.647912 6.988727 4.841141 5.345155 3.595253 5.670076 3.343775 5.489474 4.446241 2.142906 1.083397 3.401269 2.168048 3.878523 3.410626 8.370230 8.587792 4.820387 5.551702 5.792834 8.292188 8.120587 9.084841 5.554788 6.655178 3.238892 6.674053 6.403430 4.735145 0.000000 5.793136 2.425282 4.214084 4.567057 4.910032 7.070633 2.627896 6.837481 5.105103 4.792644 5.796473 4.386585 6.224290 3.649439 5.931256 4.069631 5.487978 3.644659 4.668905 6.147958 3.538675 5.389178 3.215815 5.178747 4.188633 2.144322 3.400770 1.082219 3.877132 2.164371 3.407879 5.488298 6.815593 3.797037 3.984967 5.274891 6.908396 5.981998 6.895966 2.691610 6.381685 3.343528 6.356149 6.044135 4.460143 4.280816 0.000000 9.725163 6.969841 9.006704 8.719813 6.635941 8.153433 4.551123 6.084502 6.656548 7.433592 7.603671 5.153615 7.423677 7.048906 7.417249 8.059431 6.782119 8.100534 6.417183 6.271748 5.188229 7.535337 5.328066 7.611201 6.625604 3.381578 2.148218 3.879039 1.083943 3.400264 2.154865 8.372346 8.563688 4.781070 4.793245 5.054679 7.396207 7.203995 8.482551 6.041194 7.861340 4.373592 8.486721 8.611745 6.996187 2.496170 4.961044 0.000000 6.855132 4.555026 5.946408 6.594275 5.760183 7.534340 4.552651 7.416615 4.632501 4.893258 5.870859 3.747118 5.238535 4.407287 6.397354 5.294059 6.644367 5.465729 6.283201 6.967130 5.145113 7.320712 5.244956 7.384932 6.451124 3.381474 3.879090 2.146517 3.400062 1.083747 2.154907 5.473932 6.773581 3.739405 2.823384 4.447508 5.794056 4.649194 6.067308 3.572731 7.625368 4.448488 8.233044 8.342504 6.809048 4.962222 2.491521 4.297907 0.000000 8.801597 6.488256 8.188511 8.428957 6.563028 8.056167 5.256282 7.073577 5.526345 6.328572 6.819769 4.202732 5.965438 6.130535 7.124668 7.225051 7.211296 7.485502 7.007446 7.015209 5.798877 8.209320 6.042237 8.369140 7.400410 3.854467 3.401388 3.400325 2.152961 2.153132 1.083806 7.065285 7.697189 4.261987 3.391539 4.312060 6.083330 5.445297 6.997629 5.231872 8.281529 4.870663 9.138317 9.399989 7.802364 4.308558 4.305269 2.482789 2.482905 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8198,-1.3754,-1.022;.0246,-2.0363,-1.5124;-1.6774,-3.0383,-2.4191;-1.3848,-3.1277,-.2698;-.9241,.7343,1.493;-2.3268,1.9164,2.7994;3.2879,-1.3666,-.4262;1.1337,2.0166,3.8847;-1.724,2.7438,-.7014;-2.3567,1.4026,-.9393;-2.5339,2.0944,.4327;-.2188,2.8891,-.5929;-2.3927,3.9394,-1.3547;-1.5733,.1614,-1.0964;-1.9437,1.5974,1.6877;-2.1007,-1.0582,-1.1769;-.2573,.167,2.644;-1.2837,-2.3049,-1.3459;.6456,-.9268,2.1155;.5095,1.2145,3.3381;1.5756,-.5986,1.1262;.5169,-2.2341,2.5724;2.3656,-1.6015,.58;1.338,-3.226,2.0278;2.258,-2.9192,1.0327;3.3033,-.0942,-1.0147;4.2026,.8559,-.5458;2.4411,.1759,-2.0724;4.2349,2.1121,-1.1527;2.4812,1.4343,-2.6709;3.3738,2.4037,-2.2113;-3.2836,1.4075,-1.5034;-3.5106,2.5266,.6084;.2699,2.0478,-.1073;.2068,2.9974,-1.5938;.0224,3.7914,-.024;-2.1935,4.8485,-.78;-1.9935,4.0807,-2.3638;-3.4747,3.8083,-1.4295;-.4942,.2298,-1.1647;-.9961,-.2316,3.3419;1.6594,.4218,.7787;-.215,-2.4783,3.3328;1.2471,-4.2493,2.3726;2.8861,-3.684,.5919;4.8547,.6116,.2842;1.7493,-.5856,-2.4082;4.9309,2.8617,-.7938;1.8101,1.657,-3.4922;3.3979,3.3826,-2.676; 0.1528942 0.1307565 0.1165849 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.43D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172268306 -1928.49172268348 -0.000000000415 -1928.49172268 2 1.921687262094e+03 -1.144587014201e+04 4.136316595197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT2394.200S 2024-10-10T18:31:45.000 -101.57353 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32657 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20315 -10.18501 -10.18379 -10.18211 -10.18203 -10.18165 -10.18116 -10.18075 -10.18017 -10.17747 -10.16006 -10.15856 -9.48805 -7.25273 -7.24282 -7.24248 -1.33255 -1.24679 -1.24037 -1.13502 -1.08645 -1.04484 -0.93540 -0.91085 -0.89147 -0.87970 -0.86342 -0.81703 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69422 -0.67782 -0.64775 -0.64298 -0.62420 -0.62129 -0.61498 -0.61085 -0.60745 -0.59100 -0.56078 -0.55713 -0.55050 -0.54730 -0.51791 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48295 -0.48013 -0.47722 -0.46814 -0.46003 -0.45341 -0.45286 -0.44870 -0.44529 -0.44225 -0.43846 -0.43046 -0.42908 -0.42411 -0.42189 -0.41524 -0.40807 -0.40180 -0.39813 -0.39233 -0.38636 -0.38340 -0.38259 -0.37809 -0.37310 -0.37127 -0.36717 -0.36166 -0.35665 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0.26425 0.26614 0.26749 0.26927 0.27173 0.27295 0.27525 0.28089 0.28113 0.28360 0.28611 0.29147 0.29350 0.29544 0.29827 0.29945 0.30222 0.30867 0.31040 0.31198 0.31466 0.31842 0.32316 0.32415 0.32671 0.33180 0.33382 0.33632 0.33936 0.34464 0.34792 0.34913 0.35194 0.35376 0.35595 0.36149 0.36723 0.36796 0.37064 0.37380 0.37781 0.38117 0.38567 0.38919 0.39110 0.39316 0.39800 0.40113 0.40675 0.40872 0.41165 0.41708 0.42102 0.42899 0.43657 0.43840 0.44210 0.44503 0.45166 0.45648 0.46206 0.46831 0.47200 0.47949 0.48337 0.48785 0.49261 0.49786 0.50348 0.50744 0.51200 0.51691 0.52366 0.53213 0.53885 0.54452 0.55258 0.55499 0.56221 0.56479 0.56675 0.57373 0.57570 0.58255 0.58498 0.58894 0.59123 0.59629 0.60436 0.60739 0.61514 0.61963 0.62133 0.62600 0.62983 0.63765 0.64255 0.64351 0.64892 0.65346 0.65624 0.65749 0.66194 0.66834 0.66988 0.67659 0.68055 0.68256 0.68497 0.68910 0.69056 0.69257 0.70080 0.70245 0.70528 0.70883 0.71076 0.71616 0.71728 0.72026 0.72319 0.72773 0.73251 0.73776 0.74403 0.74453 0.75167 0.75326 0.75746 0.76206 0.76890 0.77023 0.77444 0.78307 0.78575 0.78956 0.79086 0.79708 0.79960 0.80508 0.81079 0.81266 0.82040 0.82356 0.82998 0.83446 0.83960 0.84272 0.84790 0.85013 0.85631 0.86025 0.86963 0.87231 0.87973 0.88078 0.89149 0.89274 0.89761 0.90352 0.91360 0.91737 0.92010 0.92143 0.92911 0.94021 0.94502 0.95714 0.95898 0.96991 0.96995 0.97857 0.98517 0.99331 0.99498 1.00091 1.01052 1.02001 1.02520 1.02968 1.03468 1.04107 1.04595 1.05113 1.06288 1.06615 1.07331 1.07625 1.08073 1.08768 1.09436 1.10574 1.10958 1.11554 1.12287 1.13362 1.14601 1.14769 1.15769 1.16846 1.17777 1.18517 1.18903 1.19682 1.20909 1.21390 1.21762 1.23328 1.23905 1.25679 1.25945 1.26942 1.27834 1.29050 1.30435 1.31365 1.31643 1.32461 1.33783 1.34992 1.36960 1.37293 1.37889 1.38488 1.38832 1.39664 1.40856 1.41571 1.43056 1.43359 1.44518 1.44735 1.45371 1.46657 1.47512 1.47808 1.48299 1.48997 1.49300 1.49882 1.51265 1.51757 1.52243 1.52282 1.52865 1.53443 1.54060 1.54547 1.55009 1.55367 1.56004 1.56903 1.57254 1.57572 1.58078 1.58487 1.58867 1.59199 1.60355 1.60453 1.61051 1.61737 1.62297 1.62323 1.63993 1.65090 1.65478 1.65913 1.66246 1.66913 1.67561 1.68268 1.68346 1.68619 1.69367 1.69990 1.70758 1.71510 1.71692 1.72896 1.73490 1.73729 1.75176 1.76039 1.76164 1.76488 1.77084 1.78124 1.79068 1.79627 1.80023 1.81048 1.81534 1.82548 1.83067 1.84062 1.84629 1.85453 1.85975 1.87696 1.87720 1.88825 1.89424 1.89906 1.90631 1.90984 1.92630 1.92737 1.93084 1.93701 1.94230 1.94636 1.95785 1.96559 1.96866 1.97862 1.98367 1.98919 1.99933 2.00195 2.00815 2.01446 2.02254 2.02545 2.03420 2.04037 2.04573 2.05129 2.05747 2.06676 2.07997 2.08563 2.08872 2.10171 2.10588 2.11293 2.11598 2.11917 2.12596 2.13261 2.14746 2.15334 2.16877 2.18549 2.19734 2.20019 2.21891 2.23387 2.23750 2.24617 2.26550 2.27335 2.29055 2.29935 2.30718 2.32566 2.33737 2.34199 2.35616 2.36515 2.39201 2.41461 2.41982 2.42718 2.43429 2.44702 2.45336 2.46433 2.47502 2.48529 2.48924 2.49851 2.51002 2.51664 2.53001 2.53685 2.55795 2.56540 2.58098 2.58882 2.61758 2.62259 2.63179 2.65374 2.65834 2.66436 2.67061 2.68066 2.69267 2.71661 2.71992 2.72974 2.73934 2.74613 2.75314 2.75530 2.76819 2.77112 2.77414 2.78205 2.78340 2.79023 2.79130 2.79894 2.80487 2.81094 2.81474 2.82187 2.82234 2.82818 2.83498 2.84512 2.84704 2.85474 2.85739 2.87541 2.88664 2.89225 2.89630 2.90241 2.90542 2.91163 2.92597 2.93406 2.94029 2.94111 2.95362 2.96141 2.97101 2.98141 2.98245 2.98495 3.00063 3.01598 3.03527 3.03722 3.04865 3.07365 3.07969 3.09527 3.11087 3.11782 3.12439 3.13248 3.14503 3.14858 3.16452 3.16591 3.18468 3.19299 3.20304 3.22451 3.23759 3.25504 3.26862 3.29493 3.32971 3.33606 3.34860 3.35522 3.38078 3.38443 3.40854 3.43380 3.44550 3.44969 3.53523 3.54566 3.55270 3.56395 3.58392 3.60575 3.63631 3.64104 3.66945 3.67836 3.69757 3.70575 3.71732 3.73952 3.74010 3.74408 3.76451 3.77253 3.78453 3.80003 3.81185 3.83207 3.85267 3.86704 3.89037 3.90242 3.92036 3.95466 3.99372 4.00736 4.01476 4.02524 4.03606 4.03779 4.09950 4.10214 4.11273 4.13835 4.15477 4.15813 4.16191 4.17616 4.18379 4.19477 4.19868 4.26086 4.31422 4.37677 4.55661 4.57840 4.65505 4.70934 4.84018 4.85652 4.92288 4.96675 5.10331 5.14298 5.17058 5.23529 5.45073 5.47106 5.65189 5.87694 5.88566 6.33115 6.37920 6.38937 6.41345 6.43605 6.47195 6.50195 6.73123 6.81790 9.81873 23.52038 23.61806 23.64542 23.68071 23.79530 23.81126 23.87863 23.88447 23.94987 23.95828 23.96762 23.97975 23.99088 24.00663 24.02918 24.07786 24.08242 24.09378 24.10084 24.18450 24.19698 24.22437 24.34638 25.92951 26.21917 26.73719 35.86979 49.94339 49.99002 50.01286 66.75917 66.78304 66.83210 215.81928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.444211 -0.052673 -0.075966 -0.038026 0.167721 -0.328224 -0.093125 -0.325148 -0.157850 -0.030600 -0.212998 -0.799988 -0.165075 -0.078609 -0.065995 -0.090987 0.273908 -0.122426 0.589283 -0.365247 -0.085008 -0.503543 -0.508832 -0.050864 -0.016279 -0.259220 -0.173199 0.107655 -0.155363 -0.099011 -0.208546 0.212012 0.212589 0.136832 0.180704 0.171996 0.173032 0.170354 0.163792 0.209906 0.260322 0.232678 0.162947 0.172803 0.166917 0.166455 0.181968 0.169973 0.170296 0.164446 -0.00000 -0.8961 1.7193 -5.3274 5.6692 -191.2985 -184.4589 -205.7995 -3.8403 2.1366 -36.6659 2.5538 9.3934 -11.9472 -3.8403 2.1366 -36.6659 -54.6142 -43.5783 -122.4843 10.3926 30.1190 -23.5687 -30.9679 -91.6503 -46.3643 9.5110 -6257.1159 -4649.1443 -4178.9609 137.9980 189.4469 -54.3020 -207.5416 -62.2300 -337.6894 -1783.2789 -1906.4316 -1578.1960 -105.1052 -21.3418 25.2197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917227 RMSD=6.743e-10 Dipole=-2.2140202,0.1965012,0.1852987 Quadrupole=9.72146,-1.4265123,-8.2949477,-16.7446311,20.5789609,5.7342682 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.6971508502 2.2317402857 3.4387069292 0 -0.7969557153 -1.3853849569 1.901525923 0 -1.394554709 -0.7056934372 3.8773028157 0 0.6769991638 -0.5327177431 3.2512924622 0 1.1070285131 1.4966388936 -0.4811975181 0 1.9034996284 3.5529315461 -0.9384176645 0 0.1386979584 -3.4865266593 -0.7419015489 0 3.0307508338 0.9898790666 -3.2455348545 0 -1.6501737719 2.7412614091 -1.0663147102 0 -1.4641559797 2.5057783605 0.4053513208 0 -0.398983723 3.3096077869 -0.3768505853 0 -1.5364082652 1.6018901317 -2.0600540965 0 -2.6817082687 3.780278287 -1.4661956419 0 -1.1792232675 1.1746181592 0.9761763755 0 0.9712922646 2.8314757432 -0.6302245393 0 -0.879803447 0.9502151062 2.2536456098 0 2.4047673455 0.8963471671 -0.6970622975 0 -0.6031783514 -0.4140321701 2.8127031442 0 2.2954339584 -0.5353341585 -0.2181512653 0 2.7503937442 0.9647408819 -2.1263041616 0 1.2899844033 -1.3403912064 -0.7588347326 0 3.1466770363 -1.0188808256 0.7697652413 0 1.13007279 -2.6351600432 -0.283039548 0 2.9858333544 -2.3330629326 1.2189326607 0 1.9815105653 -3.142376032 0.7020931211 0 -0.8299997724 -2.956372515 -1.6056940821 0 -0.6604423742 -3.0965009306 -2.9779479399 0 -1.9506596036 -2.3313336259 -1.0685579536 0 -1.6405661451 -2.5926956803 -3.8340790501 0 -2.9232966925 -1.8310742933 -1.9328785125 0 -2.7690708912 -1.9575422308 -3.3141889524 0 -2.0347132094 3.1504267155 1.0658856827 0 -0.4111326291 4.3784860274 -0.2067109289 0 -0.7854054186 0.8613993901 -1.7952606741 0 -2.5009441962 1.0939253245 -2.1391723307 0 -1.2824072692 1.9997652397 -3.0465113068 0 -2.4259227052 4.217510328 -2.4356772996 0 -3.6657100291 3.3095735775 -1.5543219241 0 -2.7517707687 4.5859267493 -0.7316979718 0 -1.224123182 0.3077646229 0.3279332426 0 3.1650520883 1.4444530887 -0.1374334908 0 0.6335701787 -0.9473349341 -1.5227848032 0 3.9161904672 -0.3817593117 1.1887027815 0 3.6403923732 -2.7223679438 1.9897887387 0 1.8375128297 -4.1560193368 1.0563897621 0 0.2285486827 -3.5837466378 -3.3600953328 0 -2.0476421962 -2.2343316166 0.0049330098 0 -1.5177478454 -2.6944727584 -4.9062217578 0 -3.7977607344 -1.3376524298 -1.5250107235 0 -3.5250690697 -1.5622514706 -3.9826546969 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6972,2.2317,3.4387;-.797,-1.3854,1.9015;-1.3946,-.7057,3.8773;.677,-.5327,3.2513;1.107,1.4966,-.4812;1.9035,3.5529,-.9384;.1387,-3.4865,-.7419;3.0308,.9899,-3.2455;-1.6502,2.7413,-1.0663;-1.4642,2.5058,.4054;-.399,3.3096,-.3769;-1.5364,1.6019,-2.0601;-2.6817,3.7803,-1.4662;-1.1792,1.1746,.9762;.9713,2.8315,-.6302;-.8798,.9502,2.2536;2.4048,.8963,-.6971;-.6032,-.414,2.8127;2.2954,-.5353,-.2182;2.7504,.9647,-2.1263;1.29,-1.3404,-.7588;3.1467,-1.0189,.7698;1.1301,-2.6352,-.283;2.9858,-2.3331,1.2189;1.9815,-3.1424,.7021;-.83,-2.9564,-1.6057;-.6604,-3.0965,-2.9779;-1.9507,-2.3313,-1.0686;-1.6406,-2.5927,-3.8341;-2.9233,-1.8311,-1.9329;-2.7691,-1.9575,-3.3142;-2.0347,3.1504,1.0659;-.4111,4.3785,-.2067;-.7854,.8614,-1.7953;-2.5009,1.0939,-2.1392;-1.2824,1.9998,-3.0465;-2.4259,4.2175,-2.4357;-3.6657,3.3096,-1.5543;-2.7518,4.5859,-.7317;-1.2241,.3078,.3279;3.1651,1.4445,-.1374;.6336,-.9473,-1.5228;3.9162,-.3818,1.1887;3.6404,-2.7224,1.9898;1.8375,-4.156,1.0564;.2285,-3.5837,-3.3601;-2.0476,-2.2343,.0049;-1.5177,-2.6945,-4.9062;-3.7978,-1.3377,-1.525;-3.5251,-1.5623,-3.9827; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3459.4226171298 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0665852908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.931473 0.000000 3.050779 2.173200 0.000000 3.092837 2.172891 2.170978 0.000000 4.377338 4.196259 5.486776 4.270210 0.000000 5.260052 6.304340 7.225248 5.979173 2.252056 0.000000 7.132651 3.503991 5.605439 4.996034 5.083067 7.259967 0.000000 7.753616 6.839989 8.555297 7.075819 3.405741 3.628047 5.888154 0.000000 4.632827 5.154151 6.032097 5.897152 3.081171 3.647432 6.487731 5.452284 0.000000 3.140802 4.221948 4.729994 4.681494 2.900917 3.774036 6.308173 5.985909 1.501951 0.000000 3.976076 5.233769 5.933939 5.393016 2.359198 2.382434 6.827138 5.037218 1.537483 1.546795 0.000000 5.597985 5.016445 6.371599 6.137273 3.080848 4.110669 5.516837 4.758032 1.516123 2.626872 2.653904 0.000000 5.513121 6.448094 7.094623 7.220633 4.532081 4.621079 7.828521 6.601861 1.517737 2.570889 2.572748 2.531749 0.000000 2.722858 2.748821 3.463881 3.396573 2.730308 4.338805 5.139550 5.964969 2.616856 1.476149 2.645305 3.086882 3.874546 0.000000 4.438422 5.226698 6.198919 5.144957 1.349971 1.218397 6.373605 3.804300 2.659022 2.666440 1.473250 3.137651 3.865681 3.154428 0.000000 1.755004 2.363447 2.375556 2.370237 3.424244 4.970933 5.449342 6.747962 3.850124 2.485445 3.566151 4.411781 5.009325 1.331141 3.909272 0.000000 5.339453 4.712748 6.158425 4.540585 1.446055 2.714215 4.934234 2.625893 4.470191 4.332915 3.713136 4.229468 5.897530 3.965117 2.409158 4.415652 0.000000 2.720445 1.345853 1.358203 1.358419 4.174357 6.007590 4.756660 7.202684 5.108704 3.880969 4.907183 5.355243 6.342042 2.495690 4.986585 1.500079 4.804507 0.000000 5.475845 3.844280 5.515232 3.828365 2.368632 4.169690 3.692609 3.468720 5.198392 4.875617 4.697728 4.758503 6.704780 4.052604 3.641231 4.289379 1.513612 4.195563 0.000000 6.667848 5.859197 7.484267 5.954821 2.385360 2.971033 5.343342 1.154084 4.862571 5.152330 4.298554 4.334400 6.153920 5.011120 2.981301 5.688805 1.472028 6.127092 2.469466 0.000000 5.859026 3.381547 5.394753 4.136328 2.856448 4.934902 2.435497 3.826762 5.039738 4.871718 4.961957 4.282369 6.518892 3.928425 4.185998 4.362327 2.499911 4.147058 1.396920 3.052278 0.000000 5.697789 4.119156 5.511593 3.534634 3.471731 5.036353 4.174009 4.491235 6.365504 5.815136 5.711589 6.066927 7.874105 4.854633 4.638698 4.721418 2.523908 4.312871 1.390831 3.532565 2.426375 0.000000 6.393502 3.169811 5.234982 4.137275 4.136612 6.270581 1.384992 5.052709 6.103212 5.799410 6.138980 5.312297 7.555619 4.629566 5.479950 4.830040 3.777275 4.185832 2.402404 4.356874 1.388661 2.790600 0.000000 6.271300 3.958980 5.376157 3.564049 4.592055 6.361646 3.644383 5.565558 7.243182 6.624100 6.770764 6.832736 8.758075 5.450730 5.843819 5.176262 3.799706 4.370788 2.402850 4.703355 2.787986 1.398105 2.406456 0.000000 6.598894 3.499362 5.236143 3.874337 4.866760 6.893802 2.366330 5.810353 7.136777 6.622864 6.961248 6.520220 8.623818 5.357406 6.203428 5.229124 4.295121 4.310354 2.782457 5.045733 2.420675 2.423102 1.397391 1.389523 0.000000 7.237413 3.843135 5.953783 5.633424 4.984564 7.091426 1.401990 5.759112 5.781578 5.855045 6.399870 4.634999 6.987900 4.883963 6.139656 5.491667 5.112023 5.102664 4.189873 5.335296 2.796945 5.021020 2.386310 4.788279 3.642124 0.000000 8.340561 5.172603 7.297215 6.867690 5.518573 7.412721 2.406377 5.513167 6.222008 6.593800 6.918981 4.866695 7.325367 5.843517 6.581434 6.617673 5.526372 6.382050 4.786779 5.371479 3.436939 5.732017 3.268228 5.611771 4.530422 1.389772 0.000000 6.535164 3.323740 5.235790 5.366630 4.934351 7.035343 2.409687 6.370568 5.081488 5.080034 5.891212 4.077367 6.168010 4.131313 5.948491 4.790859 5.433753 4.533866 4.688082 5.838051 3.402891 5.575375 3.193785 5.440733 4.388047 1.391067 2.428150 0.000000 8.778305 5.921693 7.942714 7.734152 5.959341 7.662506 3.677809 5.916285 6.009302 6.633124 6.952060 4.555498 6.877910 6.127320 6.819686 7.084587 6.195080 7.071242 5.727108 5.903590 4.428715 6.825685 4.504234 6.855940 5.830819 2.398954 1.395501 2.795098 0.000000 7.093385 4.407110 6.112425 6.443872 5.424442 7.298934 3.678962 6.718000 4.824731 5.138551 5.934643 3.704710 5.635906 4.531951 6.213220 5.425718 6.111819 5.469141 5.643969 6.328093 4.401237 6.693917 4.449531 6.715931 5.720116 2.399008 2.795350 1.394035 2.416615 0.000000 8.212463 5.605380 7.427919 7.550568 5.914504 7.605427 4.172478 6.506146 5.327628 5.954747 6.479826 3.970122 6.028706 5.544843 6.642942 6.559357 6.462402 6.679246 6.103879 6.357303 4.835974 7.249541 4.985013 7.335471 6.332644 2.770670 2.420041 2.419168 1.395431 1.395635 0.000000 2.874602 4.775346 4.814928 5.069018 3.872857 4.437202 7.213942 6.993943 2.204896 1.085086 2.186878 3.523886 2.688262 2.154932 3.466207 2.754183 5.281841 4.219719 5.829559 6.153418 5.877981 6.657148 6.731158 7.436260 7.474073 6.773601 7.567385 5.883248 7.559660 5.881966 6.768728 0.000000 4.240212 6.149450 6.595087 6.104240 3.268822 2.564070 7.902352 5.706459 2.225903 2.233945 1.082403 3.522870 2.664520 3.500565 2.117476 4.245709 4.505000 5.667625 5.609925 5.033264 5.992011 6.537820 7.181391 7.656156 7.944434 7.478820 7.976048 6.937911 7.954035 6.917316 7.440534 2.400759 0.000000 5.411103 4.326015 5.916487 5.435981 2.389895 3.899838 4.568150 4.084465 2.193870 2.829731 2.855684 1.087404 3.496298 2.816747 2.885220 4.050980 3.374087 4.784690 3.732253 3.552766 3.198328 5.057280 4.264012 5.788972 5.470175 3.822735 4.132716 3.475552 4.101079 3.440775 3.766763 3.871250 3.877302 0.000000 5.971686 5.037638 6.376574 6.465478 3.991056 5.185330 5.468146 5.642208 2.142090 3.089152 3.526083 1.092986 2.775260 3.385093 4.165625 4.684613 5.117101 5.513304 5.417569 5.252942 4.711939 6.694886 5.525902 7.288748 6.790540 4.413793 4.653027 3.630624 4.147787 2.962526 3.280855 3.836530 4.346269 1.765054 0.000000 6.515704 6.014813 7.434466 7.065060 3.541663 4.123880 6.118020 4.434277 2.146217 3.493485 3.102130 1.093581 2.761461 4.107740 3.407249 5.418054 4.509179 6.373238 5.217978 4.263982 4.796593 6.579740 5.910953 7.428680 7.151700 5.181113 5.134537 4.808043 4.673247 4.313702 4.235812 4.336104 3.805509 1.763098 1.768797 0.000000 6.437416 7.270303 8.071888 8.033332 4.868765 4.628968 8.294477 6.391303 2.157835 3.453471 3.028454 2.788153 1.093843 4.738586 4.089232 5.920764 6.114611 7.233193 7.056781 6.121313 6.892752 8.291473 8.014864 9.249502 9.134495 7.395974 7.543589 6.706881 6.996515 6.089792 6.246664 3.681393 3.008917 3.790107 3.138523 2.568879 0.000000 5.907995 6.497328 7.126224 7.531020 5.217026 5.608445 7.830742 7.285861 2.150236 3.055036 3.472454 2.775946 1.094344 4.140540 4.752297 5.275269 6.588570 6.505017 7.218303 6.855056 6.842067 8.399138 7.743097 9.152776 8.866237 6.877934 7.217765 5.915843 6.643439 5.207758 5.625265 3.090464 3.681155 3.787844 2.570569 3.101993 1.771499 0.000000 5.211136 6.812616 7.147459 7.336293 4.949422 4.772982 8.574346 7.258684 2.174460 2.697749 2.700095 3.485127 1.092458 4.126350 4.116988 5.063096 6.340669 6.494522 7.208697 6.732884 7.173407 8.274053 8.210609 9.197689 9.175313 7.832200 8.272786 6.971639 7.898871 6.530709 7.034667 2.409593 2.407744 4.343945 3.773324 3.769035 1.773543 1.772307 0.000000 3.695442 2.350622 3.695155 3.587019 2.739048 4.681536 4.171148 5.598116 2.836786 2.212436 3.191965 2.734002 4.171547 1.083361 3.479516 2.059045 3.816529 2.660948 3.660096 4.717169 3.196595 4.589019 3.817896 5.048919 4.724358 3.814294 4.778662 3.072927 5.090034 3.545856 4.558896 3.046696 4.185400 2.237619 2.887028 3.775333 4.936393 4.302916 4.664675 0.000000 5.322144 5.278527 6.444475 4.645759 2.087189 2.584332 5.817109 3.144037 5.072567 4.780229 4.029699 5.081829 6.434772 4.492846 2.641828 4.724657 1.091621 5.133891 2.163864 2.087504 3.414290 2.625140 4.561314 4.017646 4.810881 6.122377 6.582036 6.426046 7.284073 7.142877 7.541828 5.603203 4.626278 4.323709 6.019414 5.343314 6.650622 7.221188 6.725385 4.557794 0.000000 6.041005 3.736870 5.773442 4.792244 2.698532 4.712388 2.702253 3.530884 4.362292 4.476847 4.527791 3.390577 5.774478 3.746160 3.897452 4.489145 2.686656 4.539869 2.152581 2.915684 1.081200 3.402442 2.152263 3.869160 3.403708 2.486995 2.900152 2.966482 3.636068 3.687882 3.975879 5.532866 5.584606 2.315006 3.791023 3.831202 6.072026 6.050295 6.534779 2.907139 3.748099 0.000000 5.759845 4.871255 5.961335 3.843101 3.769395 4.904830 5.257020 4.725236 6.769252 6.156268 5.890490 6.649821 8.240346 5.332046 4.722902 5.090169 2.733874 4.802407 2.151668 3.763166 3.407174 1.083321 3.873796 2.161958 3.405992 6.079770 6.758429 6.581489 7.809873 7.656590 8.212907 6.921320 6.582768 5.705654 7.377806 7.115765 8.632022 8.867657 8.533906 5.257299 2.378634 4.295071 0.000000 6.742168 4.635232 5.742854 3.894568 5.506698 7.139368 4.506433 6.446786 8.196408 7.476655 7.635592 7.867636 9.705524 6.280335 6.695801 5.830065 4.673439 4.900357 3.386300 5.597239 3.871590 2.152691 3.387486 1.083617 2.141601 5.741660 6.581456 6.384846 7.862746 7.698294 8.354541 8.218889 8.465317 6.837958 8.326369 8.479199 10.224815 10.115541 10.083522 5.967158 4.702491 4.952766 2.489227 0.000000 7.273474 3.915494 5.505321 4.392346 5.903417 7.963136 2.562820 6.812536 8.015130 7.463539 7.924120 7.365398 9.474788 6.125588 7.240172 5.906849 5.377990 4.800425 3.865683 6.097957 3.394494 3.411408 2.146522 2.160609 1.083390 3.954929 4.861917 4.711171 6.201427 6.083289 6.719812 8.269122 8.915695 6.339251 7.523014 8.028785 10.024341 9.635162 10.033962 5.461651 5.878169 4.289204 4.310852 2.485350 0.000000 8.994472 5.793886 7.955978 7.295227 5.905091 7.720243 2.621538 5.365027 6.985467 7.357048 7.537366 5.629921 8.141579 6.589925 7.011344 7.300640 5.647912 6.988727 4.841141 5.345155 3.595253 5.670076 3.343775 5.489474 4.446241 2.142906 1.083397 3.401269 2.168048 3.878523 3.410626 8.370230 8.587792 4.820387 5.551702 5.792834 8.292188 8.120587 9.084841 5.554788 6.655178 3.238892 6.674053 6.403430 4.735145 0.000000 5.793136 2.425282 4.214084 4.567057 4.910032 7.070633 2.627896 6.837481 5.105103 4.792644 5.796473 4.386585 6.224290 3.649439 5.931256 4.069631 5.487978 3.644659 4.668905 6.147958 3.538675 5.389178 3.215815 5.178747 4.188633 2.144322 3.400770 1.082219 3.877132 2.164371 3.407879 5.488298 6.815593 3.797037 3.984967 5.274891 6.908396 5.981998 6.895966 2.691610 6.381685 3.343528 6.356149 6.044135 4.460143 4.280816 0.000000 9.725163 6.969841 9.006704 8.719813 6.635941 8.153433 4.551123 6.084502 6.656548 7.433592 7.603671 5.153615 7.423677 7.048906 7.417249 8.059431 6.782119 8.100534 6.417183 6.271748 5.188229 7.535337 5.328066 7.611201 6.625604 3.381578 2.148218 3.879039 1.083943 3.400264 2.154865 8.372346 8.563688 4.781070 4.793245 5.054679 7.396207 7.203995 8.482551 6.041194 7.861340 4.373592 8.486721 8.611745 6.996187 2.496170 4.961044 0.000000 6.855132 4.555026 5.946408 6.594275 5.760183 7.534340 4.552651 7.416615 4.632501 4.893258 5.870859 3.747118 5.238535 4.407287 6.397354 5.294059 6.644367 5.465729 6.283201 6.967130 5.145113 7.320712 5.244956 7.384932 6.451124 3.381474 3.879090 2.146517 3.400062 1.083747 2.154907 5.473932 6.773581 3.739405 2.823384 4.447508 5.794056 4.649194 6.067308 3.572731 7.625368 4.448488 8.233044 8.342504 6.809048 4.962222 2.491521 4.297907 0.000000 8.801597 6.488256 8.188511 8.428957 6.563028 8.056167 5.256282 7.073577 5.526345 6.328572 6.819769 4.202732 5.965438 6.130535 7.124668 7.225051 7.211296 7.485502 7.007446 7.015209 5.798877 8.209320 6.042237 8.369140 7.400410 3.854467 3.401388 3.400325 2.152961 2.153132 1.083806 7.065285 7.697189 4.261987 3.391539 4.312060 6.083330 5.445297 6.997629 5.231872 8.281529 4.870663 9.138317 9.399989 7.802364 4.308558 4.305269 2.482789 2.482905 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8198,-1.3754,-1.022;.0246,-2.0363,-1.5124;-1.6774,-3.0383,-2.4191;-1.3848,-3.1277,-.2698;-.9241,.7343,1.493;-2.3268,1.9164,2.7994;3.2879,-1.3666,-.4262;1.1337,2.0166,3.8847;-1.724,2.7438,-.7014;-2.3567,1.4026,-.9393;-2.5339,2.0944,.4327;-.2188,2.8891,-.5929;-2.3927,3.9394,-1.3547;-1.5733,.1614,-1.0964;-1.9437,1.5974,1.6877;-2.1007,-1.0582,-1.1769;-.2573,.167,2.644;-1.2837,-2.3049,-1.3459;.6456,-.9268,2.1155;.5095,1.2145,3.3381;1.5756,-.5986,1.1262;.5169,-2.2341,2.5724;2.3656,-1.6015,.58;1.338,-3.226,2.0278;2.258,-2.9192,1.0327;3.3033,-.0942,-1.0147;4.2026,.8559,-.5458;2.4411,.1759,-2.0724;4.2349,2.1121,-1.1527;2.4812,1.4343,-2.6709;3.3738,2.4037,-2.2113;-3.2836,1.4075,-1.5034;-3.5106,2.5266,.6084;.2699,2.0478,-.1073;.2068,2.9974,-1.5938;.0224,3.7914,-.024;-2.1935,4.8485,-.78;-1.9935,4.0807,-2.3638;-3.4747,3.8083,-1.4295;-.4942,.2298,-1.1647;-.9961,-.2316,3.3419;1.6594,.4218,.7787;-.215,-2.4783,3.3328;1.2471,-4.2493,2.3726;2.8861,-3.684,.5919;4.8547,.6116,.2842;1.7493,-.5856,-2.4082;4.9309,2.8617,-.7938;1.8101,1.657,-3.4922;3.3979,3.3826,-2.676; 0.1528942 0.1307565 0.1165849 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= 804 RedAO= T EigKep= 1.29D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.43D-07 NBFU= 800 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= 829 829 829 829 829 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49172268305 -1928.49172268 1 1.921687262056e+03 -1.144587014246e+04 4.136316595682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.6649 265.78 0.0630 0.000 116 117 0.56268 116 118 -0.37901 -1928.32029214 2 Singlet-A 4.7659 260.15 0.0161 0.000 116 117 0.41483 116 118 0.56132 3 Singlet-A 5.1037 242.93 0.0074 0.000 114 120 0.11679 115 117 -0.44499 115 118 0.46189 115 119 -0.14892 116 120 -0.13844 4 Singlet-A 5.2176 237.63 0.0105 0.000 114 117 -0.21782 115 117 0.50332 115 118 0.32693 115 119 -0.12284 116 120 -0.19449 5 Singlet-A 5.2638 235.54 0.0613 0.000 111 117 -0.17340 113 117 0.21248 114 117 0.54407 115 117 0.19852 115 118 0.13654 6 Singlet-A 5.2767 234.97 0.0027 0.000 115 118 0.24252 116 119 -0.44336 116 120 0.46002 116 122 -0.10386 7 Singlet-A 5.3244 232.86 0.0168 0.000 115 118 0.20080 115 119 0.11304 116 119 0.51641 116 120 0.36971 8 Singlet-A 5.3977 229.70 0.0331 0.000 111 117 -0.11783 114 117 -0.15486 114 118 0.56515 115 119 0.15498 116 121 0.22615 116 122 -0.11881 9 Singlet-A 5.4130 229.05 0.0489 0.000 113 117 0.60203 114 117 -0.25447 114 118 -0.17328 10 Singlet-A 5.4584 227.14 0.0152 0.000 112 117 0.13429 113 118 -0.27013 113 120 0.13367 114 117 0.12543 114 119 0.10214 114 120 -0.22399 115 118 0.19897 115 119 0.36060 115 120 0.15125 116 119 -0.10063 116 120 -0.22120 PT79321.600S 2024-10-11T01:43:13.000 -101.57353 -24.72977 -24.72450 -24.72363 -19.19280 -19.17191 -19.13259 -14.33592 -10.44834 -10.32657 -10.29135 -10.25698 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20315 -10.18501 -10.18379 -10.18211 -10.18203 -10.18165 -10.18116 -10.18075 -10.18017 -10.17747 -10.16006 -10.15856 -9.48805 -7.25273 -7.24282 -7.24248 -1.33255 -1.24679 -1.24037 -1.13502 -1.08645 -1.04484 -0.93540 -0.91085 -0.89147 -0.87970 -0.86342 -0.81703 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69422 -0.67782 -0.64775 -0.64298 -0.62420 -0.62129 -0.61498 -0.61085 -0.60745 -0.59100 -0.56078 -0.55713 -0.55050 -0.54730 -0.51791 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48295 -0.48013 -0.47722 -0.46814 -0.46003 -0.45341 -0.45286 -0.44870 -0.44529 -0.44225 -0.43846 -0.43046 -0.42908 -0.42411 -0.42189 -0.41524 -0.40807 -0.40180 -0.39813 -0.39233 -0.38636 -0.38340 -0.38259 -0.37809 -0.37310 -0.37127 -0.36717 -0.36166 -0.35665 -0.35051 -0.34745 -0.33837 -0.33724 -0.33687 -0.32880 -0.30831 -0.28931 -0.27120 -0.26772 -0.26430 -0.25796 -0.24286 -0.04838 -0.04442 -0.02173 -0.02012 -0.01842 -0.01621 -0.00574 0.00172 0.00287 0.01097 0.01558 0.01697 0.01982 0.02804 0.03246 0.03326 0.03562 0.03731 0.04530 0.04992 0.05053 0.05156 0.05624 0.06005 0.06070 0.06673 0.07028 0.07148 0.07660 0.07995 0.08100 0.08361 0.08973 0.09014 0.09377 0.10005 0.10169 0.10331 0.10487 0.10654 0.11086 0.11522 0.11641 0.11997 0.12156 0.12308 0.12550 0.12928 0.13165 0.13591 0.13623 0.13874 0.14028 0.14154 0.14320 0.14510 0.14810 0.15275 0.15644 0.15808 0.15883 0.16168 0.16374 0.16611 0.16747 0.17117 0.17564 0.17729 0.17888 0.18136 0.18378 0.18499 0.18851 0.18959 0.19211 0.19378 0.19784 0.19918 0.20210 0.20242 0.20590 0.20857 0.21101 0.21193 0.21322 0.21461 0.21722 0.21842 0.21966 0.22299 0.22656 0.22892 0.23066 0.23193 0.23333 0.23536 0.23617 0.23811 0.24247 0.24469 0.24574 0.24738 0.24830 0.25206 0.25276 0.25507 0.25618 0.25995 0.26282 0.26425 0.26614 0.26749 0.26927 0.27173 0.27295 0.27525 0.28089 0.28113 0.28360 0.28611 0.29147 0.29350 0.29544 0.29827 0.29945 0.30222 0.30867 0.31040 0.31198 0.31466 0.31842 0.32316 0.32415 0.32671 0.33180 0.33382 0.33632 0.33936 0.34464 0.34792 0.34913 0.35194 0.35376 0.35595 0.36149 0.36723 0.36796 0.37064 0.37380 0.37781 0.38117 0.38567 0.38919 0.39110 0.39316 0.39800 0.40113 0.40675 0.40872 0.41165 0.41708 0.42102 0.42899 0.43657 0.43840 0.44210 0.44503 0.45166 0.45648 0.46206 0.46831 0.47200 0.47949 0.48337 0.48785 0.49261 0.49786 0.50348 0.50744 0.51200 0.51691 0.52366 0.53213 0.53885 0.54452 0.55258 0.55499 0.56221 0.56479 0.56675 0.57373 0.57570 0.58255 0.58498 0.58894 0.59123 0.59629 0.60436 0.60739 0.61514 0.61963 0.62133 0.62600 0.62983 0.63765 0.64255 0.64351 0.64892 0.65346 0.65624 0.65749 0.66194 0.66834 0.66988 0.67659 0.68055 0.68256 0.68497 0.68910 0.69056 0.69257 0.70080 0.70245 0.70528 0.70883 0.71076 0.71616 0.71728 0.72026 0.72319 0.72773 0.73251 0.73776 0.74403 0.74453 0.75167 0.75326 0.75746 0.76206 0.76890 0.77023 0.77444 0.78307 0.78575 0.78956 0.79086 0.79708 0.79960 0.80508 0.81079 0.81266 0.82040 0.82356 0.82998 0.83446 0.83960 0.84272 0.84790 0.85013 0.85631 0.86025 0.86963 0.87231 0.87973 0.88078 0.89149 0.89274 0.89761 0.90352 0.91360 0.91737 0.92010 0.92143 0.92911 0.94021 0.94502 0.95714 0.95898 0.96991 0.96995 0.97857 0.98517 0.99331 0.99498 1.00091 1.01052 1.02001 1.02520 1.02968 1.03468 1.04107 1.04595 1.05113 1.06288 1.06615 1.07331 1.07625 1.08073 1.08768 1.09436 1.10574 1.10958 1.11554 1.12287 1.13362 1.14601 1.14769 1.15769 1.16846 1.17777 1.18517 1.18903 1.19682 1.20909 1.21390 1.21762 1.23328 1.23905 1.25679 1.25945 1.26942 1.27834 1.29050 1.30435 1.31365 1.31643 1.32461 1.33783 1.34992 1.36960 1.37293 1.37889 1.38488 1.38832 1.39664 1.40856 1.41571 1.43056 1.43359 1.44518 1.44735 1.45371 1.46657 1.47512 1.47808 1.48299 1.48997 1.49300 1.49882 1.51265 1.51757 1.52243 1.52282 1.52865 1.53443 1.54060 1.54547 1.55009 1.55367 1.56004 1.56903 1.57254 1.57572 1.58078 1.58487 1.58867 1.59199 1.60355 1.60453 1.61051 1.61737 1.62297 1.62323 1.63993 1.65090 1.65478 1.65913 1.66246 1.66913 1.67561 1.68268 1.68346 1.68619 1.69367 1.69990 1.70758 1.71510 1.71692 1.72896 1.73490 1.73729 1.75176 1.76039 1.76164 1.76488 1.77084 1.78124 1.79068 1.79627 1.80023 1.81048 1.81534 1.82548 1.83067 1.84062 1.84629 1.85453 1.85975 1.87696 1.87720 1.88825 1.89424 1.89906 1.90631 1.90984 1.92630 1.92737 1.93084 1.93701 1.94230 1.94636 1.95785 1.96559 1.96866 1.97862 1.98367 1.98919 1.99933 2.00195 2.00815 2.01446 2.02254 2.02545 2.03420 2.04037 2.04573 2.05129 2.05747 2.06676 2.07997 2.08563 2.08872 2.10171 2.10588 2.11293 2.11598 2.11917 2.12596 2.13261 2.14746 2.15334 2.16877 2.18549 2.19734 2.20019 2.21891 2.23387 2.23750 2.24617 2.26550 2.27335 2.29055 2.29935 2.30718 2.32566 2.33737 2.34199 2.35616 2.36515 2.39201 2.41461 2.41982 2.42718 2.43429 2.44702 2.45336 2.46433 2.47502 2.48529 2.48924 2.49851 2.51002 2.51664 2.53001 2.53685 2.55795 2.56540 2.58098 2.58882 2.61758 2.62259 2.63179 2.65374 2.65834 2.66436 2.67061 2.68066 2.69267 2.71661 2.71992 2.72974 2.73934 2.74613 2.75314 2.75530 2.76819 2.77112 2.77414 2.78205 2.78340 2.79023 2.79130 2.79894 2.80487 2.81094 2.81474 2.82187 2.82234 2.82818 2.83498 2.84512 2.84704 2.85474 2.85739 2.87541 2.88664 2.89225 2.89630 2.90241 2.90542 2.91163 2.92597 2.93406 2.94029 2.94111 2.95362 2.96141 2.97101 2.98141 2.98245 2.98495 3.00063 3.01598 3.03527 3.03722 3.04865 3.07365 3.07969 3.09527 3.11087 3.11782 3.12439 3.13248 3.14503 3.14858 3.16452 3.16591 3.18468 3.19299 3.20304 3.22451 3.23759 3.25504 3.26862 3.29493 3.32971 3.33606 3.34860 3.35522 3.38078 3.38443 3.40854 3.43380 3.44550 3.44969 3.53523 3.54566 3.55270 3.56395 3.58392 3.60575 3.63631 3.64104 3.66945 3.67836 3.69757 3.70575 3.71732 3.73952 3.74010 3.74408 3.76451 3.77253 3.78453 3.80003 3.81185 3.83207 3.85267 3.86704 3.89037 3.90242 3.92036 3.95466 3.99372 4.00736 4.01476 4.02524 4.03606 4.03779 4.09950 4.10214 4.11273 4.13835 4.15477 4.15813 4.16191 4.17616 4.18379 4.19477 4.19868 4.26086 4.31422 4.37677 4.55661 4.57840 4.65505 4.70934 4.84018 4.85652 4.92288 4.96675 5.10331 5.14298 5.17058 5.23529 5.45073 5.47106 5.65189 5.87694 5.88566 6.33115 6.37920 6.38937 6.41345 6.43605 6.47195 6.50195 6.73123 6.81790 9.81873 23.52038 23.61806 23.64542 23.68071 23.79530 23.81126 23.87863 23.88447 23.94987 23.95828 23.96762 23.97975 23.99088 24.00663 24.02918 24.07786 24.08242 24.09378 24.10084 24.18450 24.19698 24.22437 24.34638 25.92951 26.21917 26.73719 35.86979 49.94339 49.99002 50.01286 66.75917 66.78304 66.83210 215.81928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.444211 -0.052673 -0.075966 -0.038026 0.167721 -0.328224 -0.093125 -0.325148 -0.157850 -0.030600 -0.212998 -0.799988 -0.165075 -0.078609 -0.065995 -0.090987 0.273908 -0.122426 0.589283 -0.365247 -0.085008 -0.503543 -0.508832 -0.050864 -0.016279 -0.259220 -0.173199 0.107655 -0.155363 -0.099011 -0.208546 0.212012 0.212589 0.136832 0.180704 0.171996 0.173032 0.170354 0.163792 0.209906 0.260322 0.232678 0.162947 0.172803 0.166917 0.166455 0.181968 0.169973 0.170296 0.164446 -0.00000 -0.8961 1.7193 -5.3274 5.6692 -191.2985 -184.4589 -205.7995 -3.8403 2.1367 -36.6659 2.5538 9.3934 -11.9472 -3.8403 2.1367 -36.6659 -54.6142 -43.5783 -122.4843 10.3926 30.1190 -23.5687 -30.9679 -91.6503 -46.3643 9.5110 -6257.1159 -4649.1443 -4178.9609 137.9980 189.4470 -54.3020 -207.5416 -62.2299 -337.6894 -1783.2789 -1906.4316 -1578.1960 -105.1052 -21.3418 25.2197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-11T00:00:00.000 0 Electronic spectrum CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917227 RMSD=4.500e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.6971508502 2.2317402857 3.4387069292 0 -0.7969557153 -1.3853849569 1.901525923 0 -1.394554709 -0.7056934372 3.8773028157 0 0.6769991638 -0.5327177431 3.2512924622 0 1.1070285131 1.4966388936 -0.4811975181 0 1.9034996284 3.5529315461 -0.9384176645 0 0.1386979584 -3.4865266593 -0.7419015489 0 3.0307508338 0.9898790666 -3.2455348545 0 -1.6501737719 2.7412614091 -1.0663147102 0 -1.4641559797 2.5057783605 0.4053513208 0 -0.398983723 3.3096077869 -0.3768505853 0 -1.5364082652 1.6018901317 -2.0600540965 0 -2.6817082687 3.780278287 -1.4661956419 0 -1.1792232675 1.1746181592 0.9761763755 0 0.9712922646 2.8314757432 -0.6302245393 0 -0.879803447 0.9502151062 2.2536456098 0 2.4047673455 0.8963471671 -0.6970622975 0 -0.6031783514 -0.4140321701 2.8127031442 0 2.2954339584 -0.5353341585 -0.2181512653 0 2.7503937442 0.9647408819 -2.1263041616 0 1.2899844033 -1.3403912064 -0.7588347326 0 3.1466770363 -1.0188808256 0.7697652413 0 1.13007279 -2.6351600432 -0.283039548 0 2.9858333544 -2.3330629326 1.2189326607 0 1.9815105653 -3.142376032 0.7020931211 0 -0.8299997724 -2.956372515 -1.6056940821 0 -0.6604423742 -3.0965009306 -2.9779479399 0 -1.9506596036 -2.3313336259 -1.0685579536 0 -1.6405661451 -2.5926956803 -3.8340790501 0 -2.9232966925 -1.8310742933 -1.9328785125 0 -2.7690708912 -1.9575422308 -3.3141889524 0 -2.0347132094 3.1504267155 1.0658856827 0 -0.4111326291 4.3784860274 -0.2067109289 0 -0.7854054186 0.8613993901 -1.7952606741 0 -2.5009441962 1.0939253245 -2.1391723307 0 -1.2824072692 1.9997652397 -3.0465113068 0 -2.4259227052 4.217510328 -2.4356772996 0 -3.6657100291 3.3095735775 -1.5543219241 0 -2.7517707687 4.5859267493 -0.7316979718 0 -1.224123182 0.3077646229 0.3279332426 0 3.1650520883 1.4444530887 -0.1374334908 0 0.6335701787 -0.9473349341 -1.5227848032 0 3.9161904672 -0.3817593117 1.1887027815 0 3.6403923732 -2.7223679438 1.9897887387 0 1.8375128297 -4.1560193368 1.0563897621 0 0.2285486827 -3.5837466378 -3.3600953328 0 -2.0476421962 -2.2343316166 0.0049330098 0 -1.5177478454 -2.6944727584 -4.9062217578 0 -3.7977607344 -1.3376524298 -1.5250107235 0 -3.5250690697 -1.5622514706 -3.9826546969 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6972,2.2317,3.4387;-.797,-1.3854,1.9015;-1.3946,-.7057,3.8773;.677,-.5327,3.2513;1.107,1.4966,-.4812;1.9035,3.5529,-.9384;.1387,-3.4865,-.7419;3.0308,.9899,-3.2455;-1.6502,2.7413,-1.0663;-1.4642,2.5058,.4054;-.399,3.3096,-.3769;-1.5364,1.6019,-2.0601;-2.6817,3.7803,-1.4662;-1.1792,1.1746,.9762;.9713,2.8315,-.6302;-.8798,.9502,2.2536;2.4048,.8963,-.6971;-.6032,-.414,2.8127;2.2954,-.5353,-.2182;2.7504,.9647,-2.1263;1.29,-1.3404,-.7588;3.1467,-1.0189,.7698;1.1301,-2.6352,-.283;2.9858,-2.3331,1.2189;1.9815,-3.1424,.7021;-.83,-2.9564,-1.6057;-.6604,-3.0965,-2.9779;-1.9507,-2.3313,-1.0686;-1.6406,-2.5927,-3.8341;-2.9233,-1.8311,-1.9329;-2.7691,-1.9575,-3.3142;-2.0347,3.1504,1.0659;-.4111,4.3785,-.2067;-.7854,.8614,-1.7953;-2.5009,1.0939,-2.1392;-1.2824,1.9998,-3.0465;-2.4259,4.2175,-2.4357;-3.6657,3.3096,-1.5543;-2.7518,4.5859,-.7317;-1.2241,.3078,.3279;3.1651,1.4445,-.1374;.6336,-.9473,-1.5228;3.9162,-.3818,1.1887;3.6404,-2.7224,1.9898;1.8375,-4.156,1.0564;.2285,-3.5837,-3.3601;-2.0476,-2.2343,.0049;-1.5177,-2.6945,-4.9062;-3.7978,-1.3377,-1.525;-3.5251,-1.5623,-3.9827; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF86 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3459.4226171298 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0665852908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.931473 0.000000 3.050779 2.173200 0.000000 3.092837 2.172891 2.170978 0.000000 4.377338 4.196259 5.486776 4.270210 0.000000 5.260052 6.304340 7.225248 5.979173 2.252056 0.000000 7.132651 3.503991 5.605439 4.996034 5.083067 7.259967 0.000000 7.753616 6.839989 8.555297 7.075819 3.405741 3.628047 5.888154 0.000000 4.632827 5.154151 6.032097 5.897152 3.081171 3.647432 6.487731 5.452284 0.000000 3.140802 4.221948 4.729994 4.681494 2.900917 3.774036 6.308173 5.985909 1.501951 0.000000 3.976076 5.233769 5.933939 5.393016 2.359198 2.382434 6.827138 5.037218 1.537483 1.546795 0.000000 5.597985 5.016445 6.371599 6.137273 3.080848 4.110669 5.516837 4.758032 1.516123 2.626872 2.653904 0.000000 5.513121 6.448094 7.094623 7.220633 4.532081 4.621079 7.828521 6.601861 1.517737 2.570889 2.572748 2.531749 0.000000 2.722858 2.748821 3.463881 3.396573 2.730308 4.338805 5.139550 5.964969 2.616856 1.476149 2.645305 3.086882 3.874546 0.000000 4.438422 5.226698 6.198919 5.144957 1.349971 1.218397 6.373605 3.804300 2.659022 2.666440 1.473250 3.137651 3.865681 3.154428 0.000000 1.755004 2.363447 2.375556 2.370237 3.424244 4.970933 5.449342 6.747962 3.850124 2.485445 3.566151 4.411781 5.009325 1.331141 3.909272 0.000000 5.339453 4.712748 6.158425 4.540585 1.446055 2.714215 4.934234 2.625893 4.470191 4.332915 3.713136 4.229468 5.897530 3.965117 2.409158 4.415652 0.000000 2.720445 1.345853 1.358203 1.358419 4.174357 6.007590 4.756660 7.202684 5.108704 3.880969 4.907183 5.355243 6.342042 2.495690 4.986585 1.500079 4.804507 0.000000 5.475845 3.844280 5.515232 3.828365 2.368632 4.169690 3.692609 3.468720 5.198392 4.875617 4.697728 4.758503 6.704780 4.052604 3.641231 4.289379 1.513612 4.195563 0.000000 6.667848 5.859197 7.484267 5.954821 2.385360 2.971033 5.343342 1.154084 4.862571 5.152330 4.298554 4.334400 6.153920 5.011120 2.981301 5.688805 1.472028 6.127092 2.469466 0.000000 5.859026 3.381547 5.394753 4.136328 2.856448 4.934902 2.435497 3.826762 5.039738 4.871718 4.961957 4.282369 6.518892 3.928425 4.185998 4.362327 2.499911 4.147058 1.396920 3.052278 0.000000 5.697789 4.119156 5.511593 3.534634 3.471731 5.036353 4.174009 4.491235 6.365504 5.815136 5.711589 6.066927 7.874105 4.854633 4.638698 4.721418 2.523908 4.312871 1.390831 3.532565 2.426375 0.000000 6.393502 3.169811 5.234982 4.137275 4.136612 6.270581 1.384992 5.052709 6.103212 5.799410 6.138980 5.312297 7.555619 4.629566 5.479950 4.830040 3.777275 4.185832 2.402404 4.356874 1.388661 2.790600 0.000000 6.271300 3.958980 5.376157 3.564049 4.592055 6.361646 3.644383 5.565558 7.243182 6.624100 6.770764 6.832736 8.758075 5.450730 5.843819 5.176262 3.799706 4.370788 2.402850 4.703355 2.787986 1.398105 2.406456 0.000000 6.598894 3.499362 5.236143 3.874337 4.866760 6.893802 2.366330 5.810353 7.136777 6.622864 6.961248 6.520220 8.623818 5.357406 6.203428 5.229124 4.295121 4.310354 2.782457 5.045733 2.420675 2.423102 1.397391 1.389523 0.000000 7.237413 3.843135 5.953783 5.633424 4.984564 7.091426 1.401990 5.759112 5.781578 5.855045 6.399870 4.634999 6.987900 4.883963 6.139656 5.491667 5.112023 5.102664 4.189873 5.335296 2.796945 5.021020 2.386310 4.788279 3.642124 0.000000 8.340561 5.172603 7.297215 6.867690 5.518573 7.412721 2.406377 5.513167 6.222008 6.593800 6.918981 4.866695 7.325367 5.843517 6.581434 6.617673 5.526372 6.382050 4.786779 5.371479 3.436939 5.732017 3.268228 5.611771 4.530422 1.389772 0.000000 6.535164 3.323740 5.235790 5.366630 4.934351 7.035343 2.409687 6.370568 5.081488 5.080034 5.891212 4.077367 6.168010 4.131313 5.948491 4.790859 5.433753 4.533866 4.688082 5.838051 3.402891 5.575375 3.193785 5.440733 4.388047 1.391067 2.428150 0.000000 8.778305 5.921693 7.942714 7.734152 5.959341 7.662506 3.677809 5.916285 6.009302 6.633124 6.952060 4.555498 6.877910 6.127320 6.819686 7.084587 6.195080 7.071242 5.727108 5.903590 4.428715 6.825685 4.504234 6.855940 5.830819 2.398954 1.395501 2.795098 0.000000 7.093385 4.407110 6.112425 6.443872 5.424442 7.298934 3.678962 6.718000 4.824731 5.138551 5.934643 3.704710 5.635906 4.531951 6.213220 5.425718 6.111819 5.469141 5.643969 6.328093 4.401237 6.693917 4.449531 6.715931 5.720116 2.399008 2.795350 1.394035 2.416615 0.000000 8.212463 5.605380 7.427919 7.550568 5.914504 7.605427 4.172478 6.506146 5.327628 5.954747 6.479826 3.970122 6.028706 5.544843 6.642942 6.559357 6.462402 6.679246 6.103879 6.357303 4.835974 7.249541 4.985013 7.335471 6.332644 2.770670 2.420041 2.419168 1.395431 1.395635 0.000000 2.874602 4.775346 4.814928 5.069018 3.872857 4.437202 7.213942 6.993943 2.204896 1.085086 2.186878 3.523886 2.688262 2.154932 3.466207 2.754183 5.281841 4.219719 5.829559 6.153418 5.877981 6.657148 6.731158 7.436260 7.474073 6.773601 7.567385 5.883248 7.559660 5.881966 6.768728 0.000000 4.240212 6.149450 6.595087 6.104240 3.268822 2.564070 7.902352 5.706459 2.225903 2.233945 1.082403 3.522870 2.664520 3.500565 2.117476 4.245709 4.505000 5.667625 5.609925 5.033264 5.992011 6.537820 7.181391 7.656156 7.944434 7.478820 7.976048 6.937911 7.954035 6.917316 7.440534 2.400759 0.000000 5.411103 4.326015 5.916487 5.435981 2.389895 3.899838 4.568150 4.084465 2.193870 2.829731 2.855684 1.087404 3.496298 2.816747 2.885220 4.050980 3.374087 4.784690 3.732253 3.552766 3.198328 5.057280 4.264012 5.788972 5.470175 3.822735 4.132716 3.475552 4.101079 3.440775 3.766763 3.871250 3.877302 0.000000 5.971686 5.037638 6.376574 6.465478 3.991056 5.185330 5.468146 5.642208 2.142090 3.089152 3.526083 1.092986 2.775260 3.385093 4.165625 4.684613 5.117101 5.513304 5.417569 5.252942 4.711939 6.694886 5.525902 7.288748 6.790540 4.413793 4.653027 3.630624 4.147787 2.962526 3.280855 3.836530 4.346269 1.765054 0.000000 6.515704 6.014813 7.434466 7.065060 3.541663 4.123880 6.118020 4.434277 2.146217 3.493485 3.102130 1.093581 2.761461 4.107740 3.407249 5.418054 4.509179 6.373238 5.217978 4.263982 4.796593 6.579740 5.910953 7.428680 7.151700 5.181113 5.134537 4.808043 4.673247 4.313702 4.235812 4.336104 3.805509 1.763098 1.768797 0.000000 6.437416 7.270303 8.071888 8.033332 4.868765 4.628968 8.294477 6.391303 2.157835 3.453471 3.028454 2.788153 1.093843 4.738586 4.089232 5.920764 6.114611 7.233193 7.056781 6.121313 6.892752 8.291473 8.014864 9.249502 9.134495 7.395974 7.543589 6.706881 6.996515 6.089792 6.246664 3.681393 3.008917 3.790107 3.138523 2.568879 0.000000 5.907995 6.497328 7.126224 7.531020 5.217026 5.608445 7.830742 7.285861 2.150236 3.055036 3.472454 2.775946 1.094344 4.140540 4.752297 5.275269 6.588570 6.505017 7.218303 6.855056 6.842067 8.399138 7.743097 9.152776 8.866237 6.877934 7.217765 5.915843 6.643439 5.207758 5.625265 3.090464 3.681155 3.787844 2.570569 3.101993 1.771499 0.000000 5.211136 6.812616 7.147459 7.336293 4.949422 4.772982 8.574346 7.258684 2.174460 2.697749 2.700095 3.485127 1.092458 4.126350 4.116988 5.063096 6.340669 6.494522 7.208697 6.732884 7.173407 8.274053 8.210609 9.197689 9.175313 7.832200 8.272786 6.971639 7.898871 6.530709 7.034667 2.409593 2.407744 4.343945 3.773324 3.769035 1.773543 1.772307 0.000000 3.695442 2.350622 3.695155 3.587019 2.739048 4.681536 4.171148 5.598116 2.836786 2.212436 3.191965 2.734002 4.171547 1.083361 3.479516 2.059045 3.816529 2.660948 3.660096 4.717169 3.196595 4.589019 3.817896 5.048919 4.724358 3.814294 4.778662 3.072927 5.090034 3.545856 4.558896 3.046696 4.185400 2.237619 2.887028 3.775333 4.936393 4.302916 4.664675 0.000000 5.322144 5.278527 6.444475 4.645759 2.087189 2.584332 5.817109 3.144037 5.072567 4.780229 4.029699 5.081829 6.434772 4.492846 2.641828 4.724657 1.091621 5.133891 2.163864 2.087504 3.414290 2.625140 4.561314 4.017646 4.810881 6.122377 6.582036 6.426046 7.284073 7.142877 7.541828 5.603203 4.626278 4.323709 6.019414 5.343314 6.650622 7.221188 6.725385 4.557794 0.000000 6.041005 3.736870 5.773442 4.792244 2.698532 4.712388 2.702253 3.530884 4.362292 4.476847 4.527791 3.390577 5.774478 3.746160 3.897452 4.489145 2.686656 4.539869 2.152581 2.915684 1.081200 3.402442 2.152263 3.869160 3.403708 2.486995 2.900152 2.966482 3.636068 3.687882 3.975879 5.532866 5.584606 2.315006 3.791023 3.831202 6.072026 6.050295 6.534779 2.907139 3.748099 0.000000 5.759845 4.871255 5.961335 3.843101 3.769395 4.904830 5.257020 4.725236 6.769252 6.156268 5.890490 6.649821 8.240346 5.332046 4.722902 5.090169 2.733874 4.802407 2.151668 3.763166 3.407174 1.083321 3.873796 2.161958 3.405992 6.079770 6.758429 6.581489 7.809873 7.656590 8.212907 6.921320 6.582768 5.705654 7.377806 7.115765 8.632022 8.867657 8.533906 5.257299 2.378634 4.295071 0.000000 6.742168 4.635232 5.742854 3.894568 5.506698 7.139368 4.506433 6.446786 8.196408 7.476655 7.635592 7.867636 9.705524 6.280335 6.695801 5.830065 4.673439 4.900357 3.386300 5.597239 3.871590 2.152691 3.387486 1.083617 2.141601 5.741660 6.581456 6.384846 7.862746 7.698294 8.354541 8.218889 8.465317 6.837958 8.326369 8.479199 10.224815 10.115541 10.083522 5.967158 4.702491 4.952766 2.489227 0.000000 7.273474 3.915494 5.505321 4.392346 5.903417 7.963136 2.562820 6.812536 8.015130 7.463539 7.924120 7.365398 9.474788 6.125588 7.240172 5.906849 5.377990 4.800425 3.865683 6.097957 3.394494 3.411408 2.146522 2.160609 1.083390 3.954929 4.861917 4.711171 6.201427 6.083289 6.719812 8.269122 8.915695 6.339251 7.523014 8.028785 10.024341 9.635162 10.033962 5.461651 5.878169 4.289204 4.310852 2.485350 0.000000 8.994472 5.793886 7.955978 7.295227 5.905091 7.720243 2.621538 5.365027 6.985467 7.357048 7.537366 5.629921 8.141579 6.589925 7.011344 7.300640 5.647912 6.988727 4.841141 5.345155 3.595253 5.670076 3.343775 5.489474 4.446241 2.142906 1.083397 3.401269 2.168048 3.878523 3.410626 8.370230 8.587792 4.820387 5.551702 5.792834 8.292188 8.120587 9.084841 5.554788 6.655178 3.238892 6.674053 6.403430 4.735145 0.000000 5.793136 2.425282 4.214084 4.567057 4.910032 7.070633 2.627896 6.837481 5.105103 4.792644 5.796473 4.386585 6.224290 3.649439 5.931256 4.069631 5.487978 3.644659 4.668905 6.147958 3.538675 5.389178 3.215815 5.178747 4.188633 2.144322 3.400770 1.082219 3.877132 2.164371 3.407879 5.488298 6.815593 3.797037 3.984967 5.274891 6.908396 5.981998 6.895966 2.691610 6.381685 3.343528 6.356149 6.044135 4.460143 4.280816 0.000000 9.725163 6.969841 9.006704 8.719813 6.635941 8.153433 4.551123 6.084502 6.656548 7.433592 7.603671 5.153615 7.423677 7.048906 7.417249 8.059431 6.782119 8.100534 6.417183 6.271748 5.188229 7.535337 5.328066 7.611201 6.625604 3.381578 2.148218 3.879039 1.083943 3.400264 2.154865 8.372346 8.563688 4.781070 4.793245 5.054679 7.396207 7.203995 8.482551 6.041194 7.861340 4.373592 8.486721 8.611745 6.996187 2.496170 4.961044 0.000000 6.855132 4.555026 5.946408 6.594275 5.760183 7.534340 4.552651 7.416615 4.632501 4.893258 5.870859 3.747118 5.238535 4.407287 6.397354 5.294059 6.644367 5.465729 6.283201 6.967130 5.145113 7.320712 5.244956 7.384932 6.451124 3.381474 3.879090 2.146517 3.400062 1.083747 2.154907 5.473932 6.773581 3.739405 2.823384 4.447508 5.794056 4.649194 6.067308 3.572731 7.625368 4.448488 8.233044 8.342504 6.809048 4.962222 2.491521 4.297907 0.000000 8.801597 6.488256 8.188511 8.428957 6.563028 8.056167 5.256282 7.073577 5.526345 6.328572 6.819769 4.202732 5.965438 6.130535 7.124668 7.225051 7.211296 7.485502 7.007446 7.015209 5.798877 8.209320 6.042237 8.369140 7.400410 3.854467 3.401388 3.400325 2.152961 2.153132 1.083806 7.065285 7.697189 4.261987 3.391539 4.312060 6.083330 5.445297 6.997629 5.231872 8.281529 4.870663 9.138317 9.399989 7.802364 4.308558 4.305269 2.482789 2.482905 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8198,-1.3754,-1.022;.0246,-2.0363,-1.5124;-1.6774,-3.0383,-2.4191;-1.3848,-3.1277,-.2698;-.9241,.7343,1.493;-2.3268,1.9164,2.7994;3.2879,-1.3666,-.4262;1.1337,2.0166,3.8847;-1.724,2.7438,-.7014;-2.3567,1.4026,-.9393;-2.5339,2.0944,.4327;-.2188,2.8891,-.5929;-2.3927,3.9394,-1.3547;-1.5733,.1614,-1.0964;-1.9437,1.5974,1.6877;-2.1007,-1.0582,-1.1769;-.2573,.167,2.644;-1.2837,-2.3049,-1.3459;.6456,-.9268,2.1155;.5095,1.2145,3.3381;1.5756,-.5986,1.1262;.5169,-2.2341,2.5724;2.3656,-1.6015,.58;1.338,-3.226,2.0278;2.258,-2.9192,1.0327;3.3033,-.0942,-1.0147;4.2026,.8559,-.5458;2.4411,.1759,-2.0724;4.2349,2.1121,-1.1527;2.4812,1.4343,-2.6709;3.3738,2.4037,-2.2113;-3.2836,1.4075,-1.5034;-3.5106,2.5266,.6084;.2699,2.0478,-.1073;.2068,2.9974,-1.5938;.0224,3.7914,-.024;-2.1935,4.8485,-.78;-1.9935,4.0807,-2.3638;-3.4747,3.8083,-1.4295;-.4942,.2298,-1.1647;-.9961,-.2316,3.3419;1.6594,.4218,.7787;-.215,-2.4783,3.3328;1.2471,-4.2493,2.3726;2.8861,-3.684,.5919;4.8547,.6116,.2842;1.7493,-.5856,-2.4082;4.9309,2.8617,-.7938;1.8101,1.657,-3.4922;3.3979,3.3826,-2.676; 0.1528942 0.1307565 0.1165849 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= 1388 RedAO= T EigKep= 1.01D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 7.86D-07 NBFU= 1382 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= 1559 1553 1553 1559 1559 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.49700901472 -1928.54596674907 -0.048957734346 -1928.59503559477 -0.049068845700 -1928.59578484553 -0.000749250761 -1928.59586860265 -0.000083757122 -1928.59587432528 -0.000005722629 -1928.59587578405 -0.000001458772 -1928.59587588879 -0.000000104738 -1928.59587590944 -0.000000020654 -1928.59587590999 -0.000000000549 -1928.59587591024 -0.000000000246 -1928.59587591032 -0.000000000078 -1928.59587591 12 1.921216832610e+03 -1.144604952114e+04 4.136862250582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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. PT74381.800S 2024-10-11T08:30:58.000 -101.57109 -24.72737 -24.72225 -24.72135 -19.19168 -19.17118 -19.13072 -14.33361 -10.44294 -10.32284 -10.28895 -10.25379 -10.24730 -10.23772 -10.23385 -10.21045 -10.20783 -10.20375 -10.20210 -10.20120 -10.18342 -10.18184 -10.18032 -10.18024 -10.18011 -10.17959 -10.17896 -10.17835 -10.17585 -10.15881 -10.15719 -9.48565 -7.24960 -7.24085 -7.24047 -1.32642 -1.24200 -1.23572 -1.13095 -1.08307 -1.04088 -0.93143 -0.90752 -0.88860 -0.87738 -0.86131 -0.81453 -0.79348 -0.76779 -0.75635 -0.75202 -0.74595 -0.73520 -0.72377 -0.69336 -0.67541 -0.64539 -0.63994 -0.62218 -0.61963 -0.61170 -0.60714 -0.60482 -0.58915 -0.55865 -0.55545 -0.54852 -0.54544 -0.51635 -0.50758 -0.50550 -0.49317 -0.48807 -0.48532 -0.48128 -0.47847 -0.47578 -0.46640 -0.45852 -0.45182 -0.45130 -0.44720 -0.44387 -0.44070 -0.43681 -0.42910 -0.42775 -0.42219 -0.42078 -0.41424 -0.40724 -0.40077 -0.39693 -0.39135 -0.38545 -0.38261 -0.38140 -0.37690 -0.37188 -0.37050 -0.36605 -0.36067 -0.35537 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1.53655 1.53917 1.54623 1.54850 1.55355 1.55718 1.55956 1.56094 1.56963 1.57328 1.57613 1.58137 1.58395 1.58612 1.59406 1.59909 1.60204 1.61033 1.61194 1.61988 1.62128 1.62734 1.63962 1.64998 1.65156 1.65337 1.66220 1.66627 1.67032 1.67793 1.68072 1.68435 1.68737 1.69616 1.69911 1.70397 1.70836 1.71326 1.72415 1.72466 1.72738 1.73388 1.74515 1.75441 1.75771 1.75943 1.76302 1.77093 1.77750 1.78533 1.78895 1.80076 1.80175 1.80658 1.80939 1.81504 1.82072 1.83177 1.83724 1.84582 1.84997 1.85772 1.86315 1.86515 1.87115 1.87608 1.88239 1.88817 1.89848 1.89913 1.90857 1.91033 1.92658 1.92815 1.93157 1.93636 1.94543 1.94959 1.95752 1.96261 1.96574 1.97179 1.98093 1.98440 1.98772 2.00111 2.00439 2.01388 2.02147 2.03089 2.03643 2.04014 2.04828 2.05397 2.06006 2.06934 2.07895 2.08208 2.08982 2.09335 2.09509 2.09595 2.10864 2.11401 2.12402 2.12842 2.13314 2.13627 2.15129 2.15417 2.15890 2.16288 2.17589 2.17801 2.18606 2.19112 2.19724 2.20810 2.21310 2.21927 2.22112 2.23534 2.24858 2.25983 2.26794 2.27001 2.27601 2.28370 2.29043 2.29992 2.30881 2.31700 2.32639 2.33538 2.34265 2.35577 2.36125 2.37637 2.38752 2.39620 2.40105 2.40367 2.41084 2.41493 2.42229 2.42757 2.42973 2.43640 2.44744 2.45396 2.45758 2.46134 2.46742 2.47927 2.48484 2.49026 2.50105 2.50296 2.51425 2.53429 2.54194 2.54507 2.55367 2.56227 2.57365 2.58822 2.60158 2.61325 2.62688 2.63356 2.65509 2.66847 2.67332 2.68696 2.69180 2.70798 2.71462 2.72127 2.73385 2.74333 2.75572 2.75747 2.76885 2.77117 2.78039 2.78885 2.79342 2.80887 2.81064 2.81963 2.82839 2.83159 2.84133 2.84581 2.84808 2.85224 2.86381 2.86517 2.86853 2.87141 2.87483 2.89027 2.89470 2.90268 2.90347 2.91197 2.91780 2.92378 2.93000 2.93293 2.93393 2.94105 2.94667 2.95397 2.95529 2.96209 2.96789 2.97017 2.97674 2.98061 2.99074 2.99985 3.00445 3.00866 3.01718 3.02318 3.02733 3.03665 3.04166 3.05312 3.05432 3.06527 3.06877 3.07342 3.08141 3.08500 3.08976 3.09350 3.10044 3.10281 3.11106 3.11841 3.12649 3.13294 3.14212 3.14774 3.14984 3.15864 3.16558 3.17329 3.17700 3.17951 3.18367 3.19497 3.19928 3.20416 3.21041 3.21576 3.22730 3.23139 3.23651 3.23887 3.24514 3.25124 3.25345 3.26209 3.26736 3.27342 3.28055 3.28720 3.28943 3.29439 3.29738 3.30007 3.30345 3.31187 3.31605 3.31934 3.32636 3.33355 3.33644 3.34924 3.35238 3.35542 3.35750 3.36034 3.37453 3.38011 3.38396 3.38767 3.39182 3.40619 3.41105 3.41344 3.42423 3.42500 3.42930 3.43713 3.44126 3.45175 3.45563 3.45853 3.46700 3.47174 3.47684 3.49332 3.49534 3.49780 3.50582 3.51880 3.52862 3.53008 3.54184 3.54970 3.56145 3.56453 3.56996 3.57274 3.58509 3.59018 3.59254 3.59601 3.60116 3.60686 3.61039 3.61754 3.62002 3.62795 3.63827 3.64341 3.64874 3.65254 3.65878 3.66790 3.66929 3.67340 3.67995 3.68469 3.69052 3.69931 3.70028 3.71115 3.71201 3.72509 3.73210 3.73822 3.74138 3.74915 3.76858 3.77430 3.77895 3.79068 3.79390 3.80284 3.80816 3.82219 3.82579 3.83056 3.84596 3.85420 3.86784 3.87680 3.88514 3.90263 3.91003 3.92610 3.92919 3.94520 3.95715 3.96474 3.96895 3.97874 3.98262 4.00946 4.01634 4.02376 4.03445 4.04734 4.05535 4.06552 4.10062 4.10478 4.11868 4.13564 4.15110 4.15364 4.18484 4.19276 4.20282 4.20634 4.21311 4.22067 4.22907 4.23249 4.23859 4.24435 4.24960 4.26361 4.27424 4.28520 4.29458 4.30248 4.31256 4.31896 4.32878 4.33347 4.33864 4.34442 4.34987 4.35864 4.36286 4.36531 4.37110 4.37209 4.38333 4.39066 4.39237 4.40344 4.40835 4.41988 4.43103 4.43721 4.44463 4.45086 4.45756 4.46288 4.46703 4.47705 4.48131 4.48780 4.49439 4.49628 4.50633 4.50939 4.51815 4.52667 4.53559 4.54534 4.55687 4.56198 4.56233 4.57147 4.57887 4.58825 4.59246 4.60101 4.60803 4.61373 4.61806 4.62453 4.63442 4.64647 4.64822 4.65662 4.66054 4.67504 4.69119 4.70016 4.71376 4.72430 4.72934 4.73501 4.74015 4.74445 4.75074 4.75597 4.76129 4.77269 4.77892 4.78308 4.79379 4.81230 4.81513 4.82472 4.82765 4.83952 4.84656 4.86098 4.87258 4.88169 4.89388 4.92376 4.94228 4.95159 4.96200 4.97371 4.98319 5.00320 5.01563 5.02910 5.04739 5.06616 5.08238 5.10204 5.15258 5.17419 5.17735 5.18657 5.19552 5.20615 5.20880 5.22864 5.23939 5.26288 5.26751 5.29154 5.31342 5.33668 5.35796 5.36298 5.37357 5.39119 5.42645 5.42732 5.45067 5.50254 5.51852 5.53247 5.55374 5.56064 5.58284 5.58616 5.61789 5.62218 5.63518 5.64380 5.68157 5.69104 5.71824 5.74884 5.77094 5.77441 5.78230 5.80898 5.81825 5.83107 5.84013 5.86736 5.87194 5.89026 5.91020 5.91877 5.93553 5.94187 5.94988 5.96218 5.96959 5.97456 6.00234 6.01084 6.02379 6.03158 6.11674 6.14736 6.21279 6.27509 6.31499 6.33413 6.41271 6.42396 6.49731 6.50748 6.52348 6.54360 6.54729 6.56968 6.58604 6.59229 6.59705 6.60207 6.60877 6.62177 6.62803 6.66530 6.67359 6.68435 6.69888 6.72975 6.74326 6.75773 6.77478 6.80305 6.81533 6.84512 6.86200 6.87158 6.88969 6.93056 7.02983 7.04983 7.09519 7.10538 7.10837 7.11592 7.12768 7.13524 7.14492 7.15282 7.17258 7.18107 7.20285 7.20970 7.22645 7.23235 7.23953 7.25257 7.25914 7.27467 7.28580 7.29118 7.29615 7.31002 7.32032 7.32247 7.32950 7.33524 7.33707 7.34046 7.35155 7.35900 7.36877 7.37986 7.38347 7.38982 7.39726 7.41641 7.41767 7.44205 7.45153 7.45990 7.46653 7.47347 7.47627 7.48236 7.48922 7.49697 7.51315 7.53205 7.53993 7.55608 7.57633 7.59748 7.61647 7.61764 7.63446 7.63906 7.64602 7.65222 7.66546 7.67716 7.68145 7.68712 7.70613 7.71436 7.71871 7.71980 7.74115 7.81699 7.82973 7.86388 7.87093 7.89360 7.90799 7.92205 7.93344 7.94806 7.95602 7.95806 7.96741 7.97638 7.98323 7.99861 8.01057 8.01957 8.02582 8.05386 8.07212 8.08526 8.11146 8.12113 8.13066 8.13421 8.15739 8.18957 8.23691 8.24928 8.26930 8.28010 8.29028 8.29443 8.31954 8.32683 8.37967 8.39915 8.43188 8.46043 8.47589 8.51742 8.52797 8.55931 8.61106 8.61896 8.71401 8.72485 8.75316 8.89604 8.91246 9.04051 9.10415 9.15956 9.38555 9.39733 10.10749 10.20802 10.21189 10.88669 10.89622 11.19397 14.40372 14.44526 14.46415 14.51862 14.52185 14.55254 14.60400 14.64474 14.68201 14.81703 14.98820 15.03117 15.11258 15.12805 15.24458 19.28862 19.29272 19.32756 19.36023 19.36211 19.37230 19.37972 19.39242 19.41944 19.44740 19.46674 19.47992 19.63223 19.84962 19.88058 23.98254 24.12781 24.25035 24.34224 24.46939 24.48440 24.56046 24.61449 24.64184 24.77426 24.96574 24.97586 24.98747 24.99925 25.14280 25.25176 25.39183 25.40027 25.40158 25.41733 25.76071 25.80670 25.81332 26.17566 26.84241 28.40676 37.01357 50.26910 50.31386 50.48927 66.99350 67.03256 67.06149 216.13093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.728116 -0.436330 -0.462628 -0.407737 -0.152272 -0.790566 -0.884693 -1.190354 0.409466 -0.139395 -0.361998 -0.669544 -0.209117 -0.382991 0.555579 0.208581 0.612674 1.501489 1.005317 0.666487 -0.642869 -0.705045 0.188821 -0.007927 -0.147119 0.238360 -0.104580 0.035484 -0.094895 -0.014654 -0.399255 0.158902 0.164857 0.270195 0.190854 0.157041 0.160495 0.160172 0.161842 0.359212 0.183434 0.254801 0.166685 0.158362 0.158491 0.162502 0.181708 0.158103 0.147605 0.154563 -0.00000 -0.7883 1.4812 -5.4214 5.6751 -190.4511 -184.0474 -205.3863 -4.0551 1.9998 -36.1890 2.8439 9.2475 -12.0914 -4.0551 1.9998 -36.1890 -51.9568 -46.6081 -123.6887 9.6174 26.9960 -24.4964 -31.2710 -92.6056 -46.6063 9.3768 -6241.1961 -4644.5708 -4170.4986 131.3849 184.3480 -49.9454 -198.4596 -60.6518 -330.2388 -1780.9323 -1898.7009 -1574.6073 -101.4176 -20.6730 25.1025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-10-11T00:00:00.000 0 Single Point CONF86 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5958759 RMSD=3.830e-09 Dipole=-2.2169324,0.1043731,0.2440406 Quadrupole=9.3936202,-1.0612399,-8.3323802,-16.5708557,20.3674838,5.7154694 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.6971508502 2.2317402857 3.4387069292 0 -0.7969557153 -1.3853849569 1.901525923 0 -1.394554709 -0.7056934372 3.8773028157 0 0.6769991638 -0.5327177431 3.2512924622 0 1.1070285131 1.4966388936 -0.4811975181 0 1.9034996284 3.5529315461 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-2.9232966925 -1.8310742933 -1.9328785125 0 -2.7690708912 -1.9575422308 -3.3141889524 0 -2.0347132094 3.1504267155 1.0658856827 0 -0.4111326291 4.3784860274 -0.2067109289 0 -0.7854054186 0.8613993901 -1.7952606741 0 -2.5009441962 1.0939253245 -2.1391723307 0 -1.2824072692 1.9997652397 -3.0465113068 0 -2.4259227052 4.217510328 -2.4356772996 0 -3.6657100291 3.3095735775 -1.5543219241 0 -2.7517707687 4.5859267493 -0.7316979718 0 -1.224123182 0.3077646229 0.3279332426 0 3.1650520883 1.4444530887 -0.1374334908 0 0.6335701787 -0.9473349341 -1.5227848032 0 3.9161904672 -0.3817593117 1.1887027815 0 3.6403923732 -2.7223679438 1.9897887387 0 1.8375128297 -4.1560193368 1.0563897621 0 0.2285486827 -3.5837466378 -3.3600953328 0 -2.0476421962 -2.2343316166 0.0049330098 0 -1.5177478454 -2.6944727584 -4.9062217578 0 -3.7977607344 -1.3376524298 -1.5250107235 0 -3.5250690697 -1.5622514706 -3.9826546969