Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF168 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:-.2903,1.8465,3.3557;-1.3178,-.9531,3.7191;.6145,-.9935,2.7853;-1.1393,-1.5403,1.6592;1.0989,1.5969,-.2452;1.8559,3.649,-.6694;.1151,-3.3554,-.7657;2.8542,1.33,-3.1315;-1.6378,2.9746,-.8059;-1.4971,2.5408,.6133;-.4035,3.3898,-.0151;-1.5392,1.9725,-1.9292;-2.6124,4.0902,-1.0947;-1.3105,1.125,.9872;.9507,2.9193,-.3419;-.8385,.73,2.1606;2.354,1.0285,-.579;-.6727,-.6948,2.5768;2.29,-.4424,-.2506;2.624,1.217,-2.0101;1.2052,-1.1912,-.6966;3.3065,-1.027,.4854;1.1472,-2.543,-.3965;3.2346,-2.3845,.7758;2.165,-3.1445,.3397;-.8498,-2.8925,-1.6344;-.5272,-2.5542,-2.9414;-2.1575,-2.8255,-1.1808;-1.5319,-2.1238,-3.7956;-3.1559,-2.4039,-2.0495;-2.8464,-2.0433,-3.3529;-2.0759,3.1031,1.3408;-.3928,4.4289,.2918;-.8508,1.1503,-1.7477;-2.5222,1.5362,-2.1149;-1.2216,2.4683,-2.8474;-2.6759,4.7965,-.2666;-2.3169,4.6433,-1.9873;-3.6106,3.6848,-1.2682;-1.6091,.364,.2752;3.1655,1.505,-.0209;.4192,-.7165,-1.2697;4.1437,-.4347,.831;4.0211,-2.8542,1.3508;2.1094,-4.2003,.5722;.4961,-2.6212,-3.2892;-2.3985,-3.1145,-.1665;-1.2843,-1.8546,-4.8138;-4.1784,-2.3542,-1.6993;-3.6263,-1.7094,-4.024; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499906/Gau-1838458.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499906/" 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 CONF168 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 1.725 1.3371 1.3378 1.3321 1.3341 1.4176 1.2079 1.3643 1.3784 1.1503 1.4907 1.5236 1.5086 1.5092 1.5204 1.4761 1.0865 1.4704 1.0835 1.0876 1.0914 1.0908 1.0903 1.0909 1.0913 1.325 1.084 1.4935 1.5085 1.4685 1.0941 1.3915 1.3845 1.3859 1.0824 1.3901 1.0822 1.3927 1.3827 1.0816 1.0825 1.3882 1.3858 1.3872 1.0828 1.3889 1.0819 1.3893 1.0819 1.3874 1.082 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 118.603 120.0079 120.6212 117.2759 120.9687 114.9012 113.002 122.1559 115.8865 123.3197 111.7726 113.2096 122.9249 114.6031 125.1427 115.1856 111.1464 114.7937 109.4743 110.1098 107.2372 107.4415 107.5046 111.7887 110.8842 110.2778 107.9859 107.9405 107.8202 123.7303 118.1684 118.0644 122.355 113.789 123.8561 122.2638 112.8992 124.7996 107.5898 109.9232 111.2187 110.1908 110.1857 107.745 106.7309 107.273 111.6441 107.6193 111.2963 112.0037 119.2111 119.7552 121.0336 119.215 119.9839 120.801 119.0407 120.4431 120.5161 123.6305 116.0184 120.3421 120.7245 119.8364 119.439 119.6437 119.8199 120.5349 120.8333 118.0722 121.0461 119.1467 120.4605 120.3924 119.2279 120.2725 120.4916 120.4658 119.3994 120.1342 120.4092 119.3954 120.1947 119.6936 120.156 120.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 -1 -2 181.2413 estimate D2E/DX2|estimate D2E/DX2 178.4504 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 -1.9602 178.0297 174.3688 -65.6291 53.6118 9.22 -171.8702 64.2943 -118.2077 -2.4205 -147.7563 142.2733 -3.0625 4.0177 144.3005 -137.3362 2.9466 -33.4032 87.2318 -154.7846 38.4976 159.1327 -82.8838 -179.4819 -58.8468 59.1367 32.0971 152.6573 -87.9915 -36.1806 84.3796 -156.2692 179.3921 -60.0476 59.3036 0.7776 -144.1613 141.1689 -3.77 161.5648 -20.6914 87.6277 -94.6285 -52.2669 125.4769 -61.9045 118.0852 10.5005 -169.5098 156.6263 -23.384 -4.0281 178.3575 178.226 0.6115 57.731 -61.4189 178.0557 -124.4587 116.3914 -4.134 48.9483 -131.1173 -70.884 109.0504 170.3529 -9.7126 179.911 -0.1467 -0.0226 179.9197 -179.7931 0.3249 0.1401 -179.7419 178.7012 -0.1636 -1.2406 179.8946 -0.0729 -179.9302 179.809 -0.0482 -178.7184 0.841 0.2298 179.7892 -0.1103 -179.6665 179.7476 0.1913 178.3999 -1.8551 0.9767 -179.2783 -177.9255 1.0512 -0.4331 178.5436 -0.5586 179.7166 179.6962 -0.0286 -0.5362 179.7664 -179.5106 0.792 -0.3912 -179.8433 179.3315 -0.1206 0.945 -179.6028 -179.36 0.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3485.1764368661 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= 1.21D-06 NBF= 804 NBsUse= 800 1.00D-06 EigRej= 9.32D-07 NBFU= 800 Berny optimization. local minimum Step number 36 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00113 0.00226 0.00473 0.00672 0.01020 0.01130 0.01425 0.01778 0.01831 0.01898 0.02015 0.02156 0.02228 0.02233 0.02239 0.02243 0.02248 0.02251 0.02252 0.02257 0.02258 0.02262 0.02265 0.02284 0.02296 0.02339 0.02454 0.02487 0.02556 0.02629 0.03271 0.03461 0.03668 0.04224 0.04941 0.05590 0.05664 0.05879 0.05995 0.06408 0.07457 0.08617 0.09350 0.09727 0.09856 0.10567 0.11139 0.11449 0.11846 0.14050 0.14749 0.15668 0.15742 0.15874 0.15965 0.15992 0.15999 0.16001 0.16005 0.16008 0.16017 0.16039 0.16064 0.16089 0.16130 0.16254 0.16689 0.19379 0.19558 0.20176 0.21577 0.21932 0.22014 0.22078 0.22785 0.23092 0.23547 0.23869 0.24068 0.24739 0.24815 0.25004 0.25149 0.25468 0.25866 0.25938 0.26220 0.27844 0.29660 0.30969 0.31248 0.31607 0.32506 0.32920 0.34344 0.34420 0.34679 0.34692 0.34704 0.34733 0.34779 0.35148 0.35208 0.35440 0.35492 0.35594 0.35648 0.35693 0.35734 0.35745 0.35776 0.35792 0.35833 0.35934 0.36135 0.36414 0.38395 0.38922 0.41259 0.42124 0.43119 0.43289 0.43610 0.46341 0.47231 0.47295 0.47591 0.47734 0.47991 0.48111 0.49033 0.49861 0.51290 0.55504 0.56936 0.59045 0.59134 0.60963 0.66065 0.97527 1.01136 1.34014 1.39924 -1.83281044e-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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-0.00440 3.13888 -0.01447 -3.13913 3.11818 -0.00648 -3.12595 0.00289 0.01405 -3.14029 0.00651 -3.12207 3.13123 0.00265 3.11803 -0.03294 0.00281 3.13502 -3.11857 0.03269 -0.00340 -3.13532 0.00192 3.13933 -3.13011 0.00730 -0.00075 -3.13594 3.13101 -0.00418 -0.00599 3.13507 3.13981 -0.00231 0.00539 -3.13567 3.14054 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000461 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.951761e-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 1.3582 1.3584 1.3458 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5468 1.4762 1.0851 1.4733 1.0824 1.0874 1.093 1.0936 1.0925 1.0938 1.0943 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 50 118.9632 117.7897 121.0043 116.7218 120.7074 114.7195 113.1287 122.9727 115.9871 122.0909 111.1722 113.6925 124.039 115.2383 123.9756 115.2114 110.9773 113.8244 109.2996 109.5899 108.094 107.8799 107.9848 111.7961 110.38 109.7486 108.4278 108.2802 108.1078 124.5061 118.8285 116.6611 122.4468 113.2914 124.2611 123.2506 113.1554 123.5385 106.2931 109.6567 109.88 111.6015 111.2854 108.115 106.0978 106.9668 112.3323 106.9315 111.9343 112.1791 118.3374 120.6214 121.0026 119.1832 120.0635 120.7397 118.9861 120.3283 120.6836 122.8234 116.5245 120.652 120.739 119.7858 119.4682 119.4198 119.2878 121.2883 119.0753 119.2491 121.6586 118.9249 119.5884 121.4844 118.9424 119.7021 121.3531 120.2492 119.5598 120.1906 120.2664 119.5398 120.1928 119.9574 120.0214 120.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 -1 180.6899 -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 -0.1532 -179.8447 170.0323 -69.1911 49.5108 -7.6298 172.2802 95.5916 -85.8833 -0.7156 -148.8273 143.9316 -4.18 1.1309 143.8838 -139.798 2.9549 -35.4192 85.5349 -156.3089 37.2777 158.2318 -83.612 178.7739 -60.272 57.8841 32.1552 152.9351 -88.0097 -36.5854 84.1946 -156.7502 179.52 -59.7 59.3552 0.4114 -142.1895 139.1325 -3.4683 173.0772 -7.7062 99.6341 -81.1494 -38.1585 141.058 -53.2542 127.0608 18.6951 -160.9899 162.6435 -17.0415 -3.3309 179.566 177.4371 0.334 57.1477 -62.0992 177.6886 -125.4869 115.2661 -4.9461 55.221 -122.5444 -64.2949 117.9397 174.8308 -2.9346 -176.7265 1.9429 1.03 179.6994 177.8272 -1.6614 0.1219 -179.3668 178.4109 -1.4954 -0.2492 179.8444 -0.8298 -179.8581 178.657 -0.3713 -179.1068 0.1634 0.8052 -179.9246 0.374 -178.8811 179.4054 0.1503 178.649 -1.8891 0.1608 179.6227 -178.6798 1.8743 -0.1942 -179.6401 0.1096 179.8706 -179.3417 0.4193 -0.0427 -179.6762 179.3936 -0.2399 -0.3422 179.6268 179.8984 -0.1327 0.3083 -179.6607 179.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0655071317 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:-.2903,1.8465,3.3557;-1.3178,-.9531,3.7191;.6145,-.9935,2.7853;-1.1393,-1.5403,1.6592;1.0989,1.5969,-.2452;1.8559,3.649,-.6694;.1151,-3.3554,-.7657;2.8542,1.33,-3.1315;-1.6378,2.9746,-.8059;-1.4971,2.5408,.6133;-.4035,3.3898,-.0151;-1.5392,1.9725,-1.9292;-2.6124,4.0902,-1.0947;-1.3105,1.125,.9872;.9507,2.9193,-.3419;-.8385,.73,2.1606;2.354,1.0285,-.579;-.6727,-.6948,2.5768;2.29,-.4424,-.2506;2.624,1.2171,-2.0101;1.2052,-1.1912,-.6966;3.3065,-1.027,.4854;1.1472,-2.543,-.3965;3.2346,-2.3845,.7758;2.165,-3.1445,.3397;-.8498,-2.8925,-1.6344;-.5272,-2.5542,-2.9414;-2.1575,-2.8255,-1.1808;-1.5319,-2.1238,-3.7956;-3.1559,-2.4039,-2.0494;-2.8464,-2.0433,-3.3529;-2.0759,3.103,1.3408;-.3928,4.4289,.2918;-.8507,1.1503,-1.7477;-2.5222,1.5362,-2.1148;-1.2216,2.4683,-2.8474;-2.676,4.7965,-.2666;-2.3169,4.6433,-1.9873;-3.6106,3.6849,-1.2682;-1.6091,.364,.2752;3.1655,1.505,-.0209;.4192,-.7165,-1.2697;4.1437,-.4347,.831;4.0211,-2.8542,1.3508;2.1094,-4.2003,.5722;.4961,-2.6211,-3.2892;-2.3985,-3.1145,-.1665;-1.2843,-1.8546,-4.8138;-4.1784,-2.3542,-1.6993;-3.6263,-1.7094,-4.024; 0.000000 3.004220 0.000000 3.034685 2.146460 0.000000 3.881920 2.149417 2.154762 0.000000 3.867728 5.297095 4.016091 4.298681 0.000000 4.904787 7.107066 5.918475 6.428227 2.227970 0.000000 6.649065 5.285625 4.293906 3.278458 5.075843 7.218090 0.000000 7.227673 8.339617 6.739705 6.865681 3.388635 3.526522 5.920520 0.000000 4.517516 6.000456 5.806504 5.168144 3.114821 3.560800 6.568381 5.318951 0.000000 3.075626 4.678183 4.654805 4.228101 2.892619 3.757128 6.266219 5.867137 1.490701 0.000000 3.709047 5.800065 5.300124 5.258348 2.350450 2.366468 6.806609 4.956566 1.523584 1.520414 0.000000 5.431943 6.364845 5.971727 5.037432 3.152213 3.990548 5.698839 4.600048 1.508552 2.605535 2.638640 0.000000 5.498438 7.091103 7.163143 6.438639 4.550994 4.510075 7.936254 6.453702 1.509178 2.561602 2.556412 2.516471 0.000000 2.677933 3.432510 3.380331 2.754037 2.747122 4.374977 5.017863 5.860891 2.596812 1.476129 2.637476 3.045591 3.849868 0.000000 4.045206 6.052545 5.020165 5.316043 1.334136 1.207920 6.344229 3.732418 2.630357 2.654709 1.470408 3.100896 3.825335 3.177852 0.000000 1.724961 2.343413 2.339165 2.344363 3.208274 4.877383 5.114950 6.480901 3.804918 2.471186 3.463692 4.331373 5.003448 1.325011 3.775791 0.000000 4.810750 5.990156 4.293300 4.879645 1.417613 2.668950 4.926006 2.618515 4.446703 4.305714 3.673876 4.227404 5.856987 3.986243 2.366519 4.217332 0.000000 2.685352 1.337074 1.337783 1.332106 4.044069 5.983306 4.344142 7.008827 5.083166 3.873449 4.844990 5.307407 6.335451 2.499034 4.920953 1.493548 4.699930 0.000000 4.990272 5.388457 3.511085 4.075860 2.361696 4.135640 3.671579 3.429209 5.235653 4.897722 4.690011 4.828244 6.729776 4.117295 3.619812 4.120145 1.508478 4.103105 0.000000 6.138563 7.285028 5.649842 5.935455 2.363272 2.881285 5.361960 1.150350 4.764715 5.061449 4.226933 4.232021 6.042574 4.946974 2.912120 5.442506 1.468544 5.963509 2.441581 0.000000 5.280669 5.091208 3.537162 3.341870 2.826456 4.883843 2.424157 3.873614 5.044695 4.790183 4.902867 4.365783 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6.808834 4.962225 2.491506 4.297896 0.000000 8.800802 8.188228 8.428453 6.487954 6.563269 8.056054 5.256272 7.073298 5.525827 6.327800 6.819435 4.202533 5.964776 6.129792 7.124608 7.224356 7.211354 7.485051 7.007467 7.015094 5.798902 8.209301 6.042237 8.369108 7.400377 3.854458 3.401385 3.400314 2.152945 2.153136 1.083805 7.064303 7.696814 4.262074 3.390932 4.312190 6.996890 6.082876 5.444438 5.231187 8.281609 4.870721 9.138288 9.399937 7.802341 4.308538 4.305253 2.482764 2.482913 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:-3.8193,-1.3755,-1.0224;-1.677,-3.0386,-2.419;-1.3844,-3.1276,-.2697;.025,-2.0365,-1.5125;-.9246,.7338,1.493;-2.3272,1.9162,2.7992;3.288,-1.3663,-.4258;1.1331,2.0171,3.8843;-1.7239,2.7437,-.7014;-2.3564,1.4024,-.9396;-2.5341,2.0941,.4324;-.2187,2.8891,-.5924;-2.3926,3.9393,-1.3548;-1.5728,.1613,-1.0966;-1.9441,1.597,1.6875;-2.1002,-1.0583,-1.1771;-.2576,.167,2.6441;-1.2832,-2.305,-1.346;.6455,-.9267,2.1157;.5089,1.2147,3.3379;1.5756,-.5984,1.1264;.5169,-2.2341,2.5725;2.3657,-1.6013,.5803;1.338,-3.2259,2.0279;2.2581,-2.919,1.0329;3.3032,-.094,-1.0145;4.2024,.8564,-.5457;2.4409,.176,-2.0721;4.2346,2.1125,-1.1528;2.4809,1.4343,-2.6708;3.3734,2.4039,-2.2114;-3.2832,1.4073,-1.5039;-3.5109,2.5262,.6079;.2698,2.0478,-.1067;.2071,2.9974,-1.5932;.0222,3.7914,-.0235;-3.4746,3.8081,-1.4298;-2.1936,4.8484,-.7799;-1.9932,4.0806,-2.3638;-.4938,.2298,-1.1648;-.9962,-.2317,3.342;1.6594,.422,.779;-.2151,-2.4783,3.3328;1.2471,-4.2492,2.3726;2.8862,-3.6838,.592;4.8546,.6122,.2843;1.7492,-.5856,-2.4078;4.9304,2.8622,-.794;1.8096,1.6568,-3.4921;3.3973,3.3826,-2.6762; 0.1528968 0.1307691 0.1165937 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= 9.44D-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 -1.86848694e-01 5.88243450e-01 -2.03847572e+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 0.004936411 0.009907474 0.010081463 -0.008350150 -0.004846294 0.015436228 0.015815341 -0.005670494 0.002721350 -0.004431566 -0.009043454 -0.010056564 -0.009797632 -0.007147164 0.004260885 0.013385314 0.011357338 -0.004501957 -0.001137959 -0.011702403 0.004756524 0.001476321 0.000603454 -0.008813242 -0.004614304 -0.000180007 -0.004867941 -0.006216772 -0.003538430 0.005115840 0.006858966 0.006853902 0.001576612 0.000985866 -0.003496420 -0.003633528 -0.002513147 0.003459697 -0.000063127 -0.003256769 -0.001692051 -0.003396149 -0.011456656 0.003006767 0.003869572 -0.002843365 -0.002039041 -0.004809563 0.010746994 -0.004254990 -0.002655224 -0.002808636 0.010856312 -0.007623849 -0.000112776 0.000781640 0.000483272 0.000694850 0.000251009 0.004061801 -0.004157171 0.002661495 -0.003451394 0.004480114 0.002477736 0.002031143 0.006794906 0.003733840 0.001622653 0.003589268 -0.002191133 0.002521828 0.000607259 -0.004654791 0.001867105 -0.005936344 0.003271353 -0.004624572 0.004273560 -0.000738633 -0.003152434 -0.002064568 -0.001819851 0.004206807 0.001128793 0.001203898 -0.004596619 -0.004730338 0.000481093 0.001862166 -0.003552215 0.001479729 -0.003324404 0.000416020 -0.000237933 0.000577088 0.001272284 -0.000514238 -0.000612399 0.001936673 0.000077071 0.001936429 -0.001978049 -0.000510614 0.000052940 0.000620699 0.001393059 -0.001369409 -0.000031638 0.000952607 0.001477223 0.001042207 0.000656005 -0.001917519 -0.001823458 -0.001360355 -0.000325881 0.000997372 -0.001478788 0.000870026 -0.001994922 0.001079524 -0.000110353 0.000688649 -0.000051618 0.001152361 0.000584677 0.000758457 0.000191860 0.001089085 -0.000649376 0.000912647 -0.001275966 -0.000806563 -0.000629080 0.000945586 -0.000135885 0.001409240 0.001713872 0.000368861 0.001418676 0.000416167 0.000373594 -0.001452146 -0.001409422 0.000113753 0.000483867 -0.001003433 0.000600861 -0.000970251 0.015815341 0.004505188 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.49171950628 -1928.49172264778 -0.000003141496 -1928.49172260905 0.000000038729 -1928.49172272487 -0.000000115818 -1928.49172272610 -0.000000001236 -1928.49172272731 -0.000000001207 -1928.49172272744 -0.000000000129 -1928.49172272761 -0.000000000173 -1928.49172272773 -0.000000000116 -1928.49172273 9 1.921687709530e+03 -1.144601832075e+04 4.136390421550e+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) PT568577.400S Wed Oct 9 14:03:32 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 0.185086 -0.073289 -0.022990 -0.076266 0.205022 -0.323533 -0.055743 -0.328535 -0.311077 -0.016205 -0.068823 -0.722121 -0.166946 -0.361867 -0.194975 0.050015 0.578351 0.257274 0.558736 -0.438843 -0.066088 -0.549573 -0.537232 -0.037317 -0.151082 0.068829 -0.249938 -0.185550 -0.034123 -0.121656 -0.249429 0.214685 0.209264 0.135194 0.172500 0.173967 0.162287 0.171511 0.171109 0.223544 0.255149 0.208615 0.159178 0.170920 0.165571 0.177373 0.170125 0.167953 0.167603 0.163338 -0.00000 -101.57352 -24.72977 -24.72451 -24.72362 -19.19280 -19.17191 -19.13259 -14.33592 -10.44833 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 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1.69992 1.70759 1.71514 1.71691 1.72897 1.73488 1.73729 1.75175 1.76040 1.76166 1.76489 1.77085 1.78124 1.79070 1.79628 1.80024 1.81049 1.81534 1.82549 1.83069 1.84063 1.84630 1.85453 1.85976 1.87697 1.87721 1.88826 1.89425 1.89908 1.90629 1.90984 1.92631 1.92738 1.93083 1.93701 1.94230 1.94637 1.95787 1.96560 1.96866 1.97864 1.98367 1.98920 1.99935 2.00195 2.00815 2.01449 2.02255 2.02546 2.03422 2.04038 2.04574 2.05129 2.05746 2.06677 2.07997 2.08563 2.08873 2.10173 2.10588 2.11295 2.11599 2.11917 2.12598 2.13261 2.14747 2.15334 2.16878 2.18550 2.19733 2.20020 2.21893 2.23389 2.23752 2.24619 2.26552 2.27335 2.29055 2.29938 2.30720 2.32566 2.33737 2.34197 2.35617 2.36516 2.39201 2.41461 2.41981 2.42720 2.43431 2.44703 2.45336 2.46433 2.47504 2.48528 2.48926 2.49853 2.51003 2.51667 2.53001 2.53686 2.55797 2.56541 2.58097 2.58885 2.61757 2.62261 2.63180 2.65375 2.65835 2.66437 2.67062 2.68068 2.69268 2.71660 2.71992 2.72974 2.73936 2.74614 2.75315 2.75532 2.76820 2.77112 2.77416 2.78207 2.78339 2.79024 2.79129 2.79894 2.80489 2.81094 2.81476 2.82188 2.82235 2.82820 2.83498 2.84512 2.84705 2.85474 2.85740 2.87540 2.88665 2.89226 2.89632 2.90240 2.90543 2.91165 2.92598 2.93409 2.94028 2.94113 2.95363 2.96143 2.97102 2.98144 2.98245 2.98493 3.00064 3.01599 3.03528 3.03722 3.04867 3.07367 3.07970 3.09530 3.11086 3.11784 3.12439 3.13250 3.14503 3.14861 3.16452 3.16594 3.18470 3.19300 3.20305 3.22453 3.23763 3.25506 3.26863 3.29494 3.32971 3.33607 3.34859 3.35525 3.38078 3.38443 3.40855 3.43380 3.44551 3.44970 3.53523 3.54568 3.55270 3.56396 3.58394 3.60578 3.63633 3.64104 3.66947 3.67838 3.69757 3.70575 3.71734 3.73952 3.74010 3.74408 3.76452 3.77253 3.78454 3.80004 3.81184 3.83209 3.85268 3.86704 3.89039 3.90243 3.92038 3.95468 3.99373 4.00736 4.01477 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15478 4.15817 4.16192 4.17618 4.18382 4.19477 4.19866 4.26085 4.31425 4.37676 4.55662 4.57841 4.65508 4.70936 4.84020 4.85652 4.92291 4.96677 5.10332 5.14299 5.17058 5.23530 5.45074 5.47105 5.65191 5.87692 5.88567 6.33117 6.37921 6.38937 6.41345 6.43605 6.47197 6.50195 6.73126 6.81793 9.81875 23.52041 23.61806 23.64543 23.68072 23.79531 23.81129 23.87866 23.88449 23.94987 23.95829 23.96764 23.97976 23.99090 24.00663 24.02919 24.07788 24.08245 24.09379 24.10084 24.18451 24.19700 24.22438 24.34639 25.92954 26.21918 26.73722 35.86978 49.94340 49.99003 50.01288 66.75917 66.78305 66.83211 215.81931 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 0.444068 -0.075965 -0.038002 -0.052683 0.167766 -0.328224 -0.093108 -0.325139 -0.158372 -0.030610 -0.212710 -0.799592 -0.165091 -0.077915 -0.066265 -0.091648 0.273871 -0.122195 0.589078 -0.365148 -0.084978 -0.503373 -0.509046 -0.050954 -0.016130 -0.259176 -0.173504 0.107755 -0.155292 -0.098871 -0.208589 0.212012 0.212586 0.136800 0.180711 0.171995 0.163790 0.173032 0.170353 0.209909 0.260331 0.232699 0.162948 0.172803 0.166919 0.166455 0.181984 0.169971 0.170298 0.164445 -0.00000 -3.52088670e-01 6.75934444e-01 -2.09566412e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8949 1.7181 -5.3266 5.6680 -191.3020 -184.4627 -205.7902 -3.8355 2.1429 -36.6650 2.5496 9.3889 -11.9386 -3.8355 2.1429 -36.6650 -54.6045 -43.6060 -122.4363 10.4050 30.1049 -23.5709 -30.9495 -91.6480 -46.3732 9.5246 -6256.4192 -4649.1688 -4178.5958 138.0283 189.4908 -54.2872 -207.5821 -62.1428 -337.6184 -1783.1499 -1906.2202 -1578.1854 -105.0875 -21.3323 25.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 4.421E-9 2.554E-6 11.288805,-3.4635612,-7.8252437,-18.1680246,18.4128765,7.0610464 C01 [X(C23H19Cl1F3N1O3)] -2.2131965 0.1240498 0.2429712 0.000000001 -0.000000225 0.000000755 -0.000003341 -0.000005721 0.000003240 -0.000009685 -0.000003693 -0.000001759 0.000001342 -0.000001463 0.000002566 -0.000000814 -0.000003258 -0.000001115 0.000002563 0.000002545 -0.000000981 -0.000000493 0.000005481 0.000000415 -0.000001451 0.000002193 -0.000001524 0.000000264 -0.000000118 -0.000000256 -0.000000199 -0.000001075 0.000004884 0.000004188 -0.000000691 0.000000452 0.000002023 0.000002401 0.000003156 -0.000001783 -0.000001538 0.000000172 -0.000002055 0.000000033 -0.000002668 -0.000006961 0.000002326 0.000002857 -0.000001973 0.000002627 0.000000750 -0.000000564 -0.000001274 0.000004480 0.000014864 -0.000000989 -0.000003698 -0.000002735 0.000001258 -0.000003794 0.000002977 0.000000803 0.000001434 -0.000003110 -0.000001241 -0.000000590 0.000001830 0.000002128 0.000001431 -0.000001222 -0.000005257 -0.000006812 -0.000000064 -0.000002514 0.000002365 0.000004962 0.000002543 0.000000553 0.000005205 -0.000001605 0.000003717 0.000000902 0.000002530 -0.000002218 0.000001927 -0.000000377 -0.000001777 0.000001589 -0.000000467 -0.000001709 -0.000000440 0.000000050 0.000000593 -0.000000579 0.000002187 -0.000002625 -0.000000567 -0.000001467 0.000000426 -0.000002903 -0.000000635 0.000001886 -0.000000070 -0.000001325 -0.000000186 -0.000002206 -0.000000521 -0.000000914 -0.000000727 0.000000460 0.000000381 -0.000001792 -0.000000320 0.000002204 -0.000000373 0.000000791 0.000001844 -0.000001120 -0.000000012 0.000000638 0.000000346 0.000000830 0.000001229 0.000000699 0.000001159 -0.000000314 0.000000498 0.000001798 -0.000001105 0.000000343 0.000000229 -0.000000582 0.000000920 -0.000000147 -0.000001533 -0.000000540 -0.000000635 -0.000002937 0.000000248 0.000000686 -0.000001684 -0.000000720 -0.000000335 0.000000074 0.000000701 0.000001487 -0.000001134 0.000000302 -0.000000319 -0.000000366 -0.000000210 0.000000678 -0.000000222 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:-.6668,1.8826,3.6474;-1.2889,-1.0991,3.8183;.765,-.8177,3.1739;-.7167,-1.5748,1.7765;1.074,1.5648,-.3557;1.8146,3.6738,-.6304;.2122,-3.3934,-1.0709;2.9515,1.3681,-3.1903;-1.7217,2.7919,-.771;-1.5009,2.4229,.6681;-.47,3.3227,-.0531;-1.6022,1.7546,-1.8703;-2.7841,3.8387,-1.0519;-1.1748,1.0511,1.1049;.9053,2.904,-.3752;-.8446,.7145,2.3497;2.3801,1.0191,-.6513;-.5262,-.6893,2.7719;2.3126,-.4536,-.3085;2.6948,1.2307,-2.0736;1.3147,-1.2281,-.905;3.1942,-1.0075,.6137;1.1934,-2.5655,-.5512;3.0718,-2.3617,.939;2.0756,-3.1427,.3659;-.7854,-2.8076,-1.8628;-.6408,-2.8134,-3.2449;-1.9086,-2.2633,-1.2485;-1.6492,-2.2549,-4.0315;-2.9096,-1.7073,-2.0436;-2.7808,-1.6991,-3.4332;-2.0725,2.9883,1.3969;-.5027,4.3701,.218;-.8296,1.0109,-1.6904;-2.5565,1.2331,-1.98;-1.3771,2.25,-2.8189;-2.8574,4.5694,-.2432;-2.5577,4.3716,-1.98;-3.7588,3.3547,-1.1667;-1.2134,.2485,.3782;3.1393,1.5301,-.0561;.6344,-.7807,-1.6163;3.9575,-.3943,1.0772;3.7503,-2.8061,1.6576;1.9615,-4.1884,.6251;.2509,-3.2408,-3.6877;-1.9858,-2.2704,-.169;-1.546,-2.252,-5.1105;-3.7863,-1.2759,-1.5749;-3.5589,-1.2609,-4.0474; Gaussian 16 GINC-HAMILTON27 APULGAR Optimization CONF168 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:-.6668,1.8826,3.6474;-1.2889,-1.0991,3.8183;.765,-.8177,3.1739;-.7167,-1.5748,1.7765;1.074,1.5648,-.3557;1.8146,3.6738,-.6304;.2122,-3.3934,-1.0709;2.9515,1.3681,-3.1903;-1.7217,2.7919,-.771;-1.5009,2.4229,.6681;-.47,3.3227,-.0531;-1.6022,1.7546,-1.8703;-2.7841,3.8387,-1.0519;-1.1748,1.0511,1.1049;.9053,2.904,-.3752;-.8446,.7145,2.3497;2.3801,1.0191,-.6513;-.5262,-.6893,2.7719;2.3126,-.4536,-.3085;2.6948,1.2307,-2.0736;1.3147,-1.2281,-.905;3.1942,-1.0075,.6137;1.1934,-2.5655,-.5512;3.0718,-2.3617,.939;2.0756,-3.1427,.3659;-.7854,-2.8076,-1.8628;-.6408,-2.8134,-3.2449;-1.9086,-2.2633,-1.2485;-1.6492,-2.2549,-4.0315;-2.9096,-1.7073,-2.0436;-2.7808,-1.6991,-3.4332;-2.0725,2.9883,1.3969;-.5027,4.3701,.218;-.8296,1.0109,-1.6904;-2.5565,1.2331,-1.98;-1.3771,2.25,-2.8189;-2.8574,4.5694,-.2432;-2.5577,4.3716,-1.98;-3.7588,3.3547,-1.1667;-1.2134,.2485,.3782;3.1393,1.5301,-.0561;.6344,-.7807,-1.6163;3.9575,-.3943,1.0772;3.7503,-2.8061,1.6576;1.9615,-4.1884,.6251;.2509,-3.2408,-3.6877;-1.9858,-2.2704,-.169;-1.546,-2.252,-5.1105;-3.7863,-1.2759,-1.5749;-3.5589,-1.2609,-4.0474; Optimization CONF168 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 1.3582 1.3584 1.3458 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5468 1.4762 1.0851 1.4733 1.0824 1.0874 1.093 1.0936 1.0925 1.0938 1.0943 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 50 118.9632 117.7897 121.0043 116.7218 120.7074 114.7195 113.1287 122.9727 115.9871 122.0909 111.1722 113.6925 124.039 115.2383 123.9756 115.2114 110.9773 113.8244 109.2996 109.5899 108.094 107.8799 107.9848 111.7961 110.38 109.7486 108.4278 108.2802 108.1078 124.5061 118.8285 116.6611 122.4468 113.2914 124.2611 123.2506 113.1554 123.5385 106.2931 109.6567 109.88 111.6015 111.2854 108.115 106.0978 106.9668 112.3323 106.9315 111.9343 112.1791 118.3374 120.6214 121.0026 119.1832 120.0635 120.7397 118.9861 120.3283 120.6836 122.8234 116.5245 120.652 120.739 119.7858 119.4682 119.4198 119.2878 121.2883 119.0753 119.2491 121.6586 118.9249 119.5884 121.4844 118.9424 119.7021 121.3531 120.2492 119.5598 120.1906 120.2664 119.5398 120.1928 119.9574 120.0214 120.0212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 -1 -2 180.6899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6318 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 -0.1532 -179.8447 170.0323 -69.1911 49.5108 -7.6298 172.2802 95.5916 -85.8833 -0.7156 -148.8273 143.9316 -4.18 1.1309 143.8838 -139.798 2.9549 -35.4192 85.5349 -156.3089 37.2777 158.2318 -83.612 178.7739 -60.272 57.8841 32.1552 152.9351 -88.0097 -36.5854 84.1946 -156.7502 179.52 -59.7 59.3552 0.4114 -142.1895 139.1325 -3.4683 173.0772 -7.7062 99.6341 -81.1494 -38.1585 141.058 -53.2542 127.0608 18.6951 -160.9899 162.6435 -17.0415 -3.3309 179.566 177.4371 0.334 57.1477 -62.0992 177.6886 -125.4869 115.2661 -4.9461 55.221 -122.5444 -64.2949 117.9397 174.8308 -2.9346 -176.7265 1.9429 1.03 179.6994 177.8272 -1.6614 0.1219 -179.3668 178.4109 -1.4954 -0.2492 179.8444 -0.8298 -179.8581 178.657 -0.3713 -179.1068 0.1634 0.8052 -179.9246 0.374 -178.8811 179.4054 0.1503 178.649 -1.8891 0.1608 179.6227 -178.6798 1.8743 -0.1942 -179.6401 0.1096 179.8706 -179.3417 0.4193 -0.0427 -179.6762 179.3936 -0.2399 -0.3422 179.6268 179.8984 -0.1327 0.3083 -179.6607 179.9393 -0.0296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00648 0.01267 0.01505 0.01622 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 0.02904 0.02941 0.02975 0.03052 0.03123 0.03290 0.03637 0.04288 0.04428 0.04493 0.04560 0.04662 0.05850 0.06112 0.06213 0.07118 0.07754 0.08179 0.09211 0.10103 0.10555 0.10743 0.10859 0.10979 0.11124 0.11434 0.11581 0.11909 0.12023 0.12090 0.12100 0.12174 0.12265 0.12408 0.12450 0.12643 0.13826 0.14378 0.14700 0.14971 0.15774 0.15887 0.16923 0.17530 0.17761 0.17983 0.18092 0.18350 0.19032 0.19340 0.19457 0.19866 0.20731 0.20883 0.21527 0.21905 0.22062 0.22707 0.23506 0.24017 0.24345 0.24994 0.25751 0.26233 0.27662 0.28803 0.28832 0.29283 0.30007 0.31759 0.31786 0.32101 0.32505 0.33067 0.33204 0.33403 0.33554 0.33631 0.33858 0.34175 0.34366 0.35115 0.35215 0.35533 0.35625 0.35661 0.35705 0.35818 0.35889 0.35922 0.36021 0.36026 0.36103 0.36209 0.36604 0.36856 0.38152 0.39472 0.40744 0.40991 0.42815 0.43800 0.44133 0.46115 0.46304 0.46472 0.47267 0.50048 0.50297 0.51066 0.61468 0.68698 0.77783 0.79104 1.20759 1.28715 Angle between quadratic step and forces= 75.62 degrees. 1 2 0.00012569 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 3.31647 2.56657 2.56704 2.54325 2.55104 2.73267 2.30241 2.61728 2.64938 2.18089 2.83823 2.90542 2.86504 2.86809 2.92299 2.78953 2.05052 2.78404 2.04545 2.05491 2.06544 2.06656 2.06444 2.06706 2.06801 2.51549 2.04727 2.83471 2.86031 2.78171 2.06287 2.63982 2.62827 2.62417 2.04319 2.64203 2.04718 2.64068 2.62581 2.04774 2.04731 2.62626 2.62875 2.63712 2.04732 2.63433 2.04509 2.63696 2.04835 2.63737 2.04799 2.04809 2.07630 2.05582 2.11192 2.03718 2.10674 2.00223 1.97447 2.14628 2.02436 2.13089 1.94032 1.98431 2.16489 2.01129 2.16378 2.01082 1.93692 1.98661 1.90764 1.91270 1.88660 1.88286 1.88469 1.95121 1.92650 1.91547 1.89242 1.88985 1.88684 2.17304 2.07395 2.03612 2.13710 1.97731 2.16877 2.15113 1.97493 2.15615 1.85516 1.91387 1.91777 1.94781 1.94230 1.88696 1.85176 1.86692 1.96057 1.86631 1.95362 1.95789 2.06538 2.10524 2.11189 2.08014 2.09550 2.10731 2.07670 2.10013 2.10633 2.14367 2.03374 2.10578 2.10729 2.09066 2.08511 2.08427 2.08196 2.11688 2.07826 2.08129 2.12334 2.07563 2.08721 2.12030 2.07594 2.08920 2.11801 2.09874 2.08671 2.09772 2.09904 2.08636 2.09776 2.09365 2.09477 2.09476 3.15363 3.11771 -0.00267 -3.13888 2.96762 -1.20761 0.86413 -0.13316 3.00686 1.66839 -1.49895 -0.01249 -2.59753 2.51208 -0.07296 0.01974 2.51125 -2.43993 0.05157 -0.61818 1.49287 -2.72811 0.65062 2.76167 -1.45930 3.12019 -1.05195 1.01027 0.56121 2.66922 -1.53606 -0.63854 1.46947 -2.73581 3.13322 -1.04196 1.03594 0.00718 -2.48168 2.42832 -0.06053 3.02077 -0.13450 1.73894 -1.41632 -0.66599 2.46193 -0.92946 2.21763 0.32629 -2.80980 2.83866 -0.29743 -0.05813 3.13402 3.09686 0.00583 0.99742 -1.08384 3.10125 -2.19016 2.01177 -0.08633 0.96379 -2.13880 -1.12216 2.05844 3.05137 -0.05122 -3.08446 0.03391 0.01798 3.13635 3.10367 -0.02900 0.00213 -3.13054 3.11386 -0.02610 -0.00435 3.13888 -0.01448 -3.13912 3.11815 -0.00648 -3.12600 0.00285 0.01405 -3.14028 0.00653 -3.12206 3.13122 0.00262 3.11801 -0.03297 0.00281 3.13501 -3.11855 0.03271 -0.00339 -3.13531 0.00191 3.13933 -3.13010 0.00732 -0.00075 -3.13594 3.13101 -0.00419 -0.00597 3.13508 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0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00006 -0.00000 -0.00006 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00008 0.00006 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -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 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00000 0.00007 0.00005 0.00002 0.00002 0.00001 0.00005 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00011 0.00012 0.00010 0.00011 0.00012 0.00010 0.00008 0.00010 0.00008 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00017 -0.00014 -0.00014 -0.00014 0.00003 -0.00002 0.00005 0.00001 0.00014 0.00013 0.00014 0.00014 0.00012 0.00011 -0.00007 -0.00008 -0.00007 -0.00008 -0.00004 -0.00005 -0.00000 -0.00007 0.00001 -0.00006 0.00019 0.00018 0.00015 0.00025 0.00025 0.00022 0.00006 0.00009 0.00007 0.00009 0.00007 0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00006 -0.00000 -0.00006 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00008 0.00006 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 3.31647 2.56661 2.56700 2.54325 2.55105 2.73268 2.30242 2.61726 2.64937 2.18090 2.83825 2.90541 2.86504 2.86809 2.92300 2.78952 2.05052 2.78403 2.04545 2.05491 2.06545 2.06656 2.06445 2.06706 2.06801 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 2.63712 2.04732 2.63433 2.04510 2.63697 2.04835 2.63737 2.04799 2.04809 2.07631 2.05581 2.11194 2.03719 2.10673 2.00223 1.97446 2.14628 2.02435 2.13090 1.94032 1.98431 2.16486 2.01128 2.16379 2.01080 1.93694 1.98663 1.90764 1.91270 1.88659 1.88286 1.88468 1.95121 1.92649 1.91548 1.89242 1.88984 1.88684 2.17305 2.07395 2.03611 2.13710 1.97730 2.16877 2.15113 1.97494 2.15615 1.85516 1.91387 1.91777 1.94781 1.94231 1.88696 1.85175 1.86690 1.96055 1.86631 1.95366 1.95790 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 3.15359 3.11771 -0.00261 -3.13883 2.96764 -1.20760 0.86414 -0.13311 3.00685 1.66837 -1.49895 -0.01252 -2.59754 2.51207 -0.07295 0.01975 2.51123 -2.43990 0.05159 -0.61807 1.49299 -2.72800 0.65073 2.76179 -1.45920 3.12028 -1.05185 1.01035 0.56105 2.66905 -1.53622 -0.63870 1.46930 -2.73597 3.13308 -1.04211 1.03580 0.00720 -2.48169 2.42837 -0.06053 3.02091 -0.13437 1.73909 -1.41619 -0.66587 2.46204 -0.92953 2.21755 0.32623 -2.80989 2.83863 -0.29749 -0.05814 3.13395 3.09687 0.00577 0.99760 -1.08365 3.10140 -2.18991 2.01202 -0.08611 0.96385 -2.13872 -1.12209 2.05853 3.05144 -0.05113 -3.08446 0.03391 0.01796 3.13632 3.10367 -0.02902 0.00215 -3.13054 3.11379 -0.02610 -0.00441 3.13888 -0.01448 -3.13914 3.11818 -0.00648 -3.12592 0.00291 0.01408 -3.14027 0.00650 -3.12207 3.13122 0.00264 3.11802 -0.03294 0.00281 3.13503 -3.11856 0.03270 -0.00339 -3.13532 0.00192 3.13934 -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| 0.000010 0.000002 0.000802 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.873379e-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 1.3582 1.3584 1.3458 1.35 1.4461 1.2184 1.385 1.402 1.1541 1.5019 1.5375 1.5161 1.5177 1.5468 1.4762 1.0851 1.4733 1.0824 1.0874 1.093 1.0936 1.0925 1.0938 1.0943 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 50 118.9632 117.7897 121.0043 116.7218 120.7074 114.7195 113.1287 122.9727 115.9871 122.0909 111.1722 113.6925 124.039 115.2383 123.9756 115.2114 110.9773 113.8244 109.2996 109.5899 108.094 107.8799 107.9848 111.7961 110.38 109.7486 108.4278 108.2802 108.1078 124.5061 118.8285 116.6611 122.4468 113.2914 124.2611 123.2506 113.1554 123.5385 106.2931 109.6567 109.88 111.6015 111.2854 108.115 106.0978 106.9668 112.3323 106.9315 111.9343 112.1791 118.3374 120.6214 121.0026 119.1832 120.0635 120.7397 118.9861 120.3283 120.6836 122.8234 116.5245 120.652 120.739 119.7858 119.4682 119.4198 119.2878 121.2883 119.0753 119.2491 121.6586 118.9249 119.5884 121.4844 118.9424 119.7021 121.3531 120.2492 119.5598 120.1906 120.2664 119.5398 120.1928 119.9574 120.0214 120.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 -1 180.6899 -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 -0.1532 -179.8447 170.0323 -69.1911 49.5108 -7.6298 172.2802 95.5916 -85.8833 -0.7156 -148.8273 143.9316 -4.18 1.1309 143.8838 -139.798 2.9549 -35.4192 85.5349 -156.3089 37.2777 158.2318 -83.612 178.7739 -60.272 57.8841 32.1552 152.9351 -88.0097 -36.5854 84.1946 -156.7502 179.52 -59.7 59.3552 0.4114 -142.1895 139.1325 -3.4683 173.0772 -7.7062 99.6341 -81.1494 -38.1585 141.058 -53.2542 127.0608 18.6951 -160.9899 162.6435 -17.0415 -3.3309 179.566 177.4371 0.334 57.1477 -62.0992 177.6886 -125.4869 115.2661 -4.9461 55.221 -122.5444 -64.2949 117.9397 174.8308 -2.9346 -176.7265 1.9429 1.03 179.6994 177.8272 -1.6614 0.1219 -179.3668 178.4109 -1.4954 -0.2492 179.8444 -0.8298 -179.8581 178.657 -0.3713 -179.1068 0.1634 0.8052 -179.9246 0.374 -178.8811 179.4054 0.1503 178.649 -1.8891 0.1608 179.6227 -178.6798 1.8743 -0.1942 -179.6401 0.1096 179.8706 -179.3417 0.4193 -0.0427 -179.6762 179.3936 -0.2399 -0.3422 179.6268 179.8984 -0.1327 0.3083 -179.6607 179.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3459.4965282794 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 -0.0665902597 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.050649 0.000000 3.092852 2.170962 0.000000 3.931418 2.173178 2.172882 0.000000 4.376724 5.486447 4.269555 4.196334 0.000000 5.259812 7.225145 5.978898 6.304560 2.252047 0.000000 7.132374 5.605428 4.995797 3.503931 5.083145 7.259956 0.000000 7.753172 8.555058 7.075429 6.839991 3.405777 3.627889 5.888026 0.000000 4.632638 6.032247 5.896965 5.154318 3.081208 3.647268 6.487514 5.451521 0.000000 3.140670 4.730023 4.681349 4.221989 2.900829 3.774079 6.307860 5.985388 1.501926 0.000000 3.975667 5.933794 5.392671 5.233845 2.359160 2.382428 6.826989 5.036832 1.537481 1.546781 0.000000 5.597838 6.371912 6.137099 5.016741 3.080960 4.110360 5.516682 4.756980 1.516113 2.626832 2.653886 0.000000 5.512946 7.094792 7.220472 6.448223 4.532111 4.620885 7.828271 6.601034 1.517728 2.570853 2.572733 2.531756 0.000000 2.722828 3.463951 3.396483 2.748849 2.730204 4.338900 5.139210 5.964550 2.616879 1.476155 2.645303 3.086907 3.874548 0.000000 4.438021 6.198748 5.144557 5.226851 1.349953 1.218384 6.373577 3.804094 2.658971 2.666453 1.473252 3.137543 3.865620 3.154466 0.000000 1.755001 2.375525 2.370201 2.363406 3.423902 4.970925 5.449052 6.747613 3.850096 2.485408 3.565995 4.411790 5.009296 1.331140 3.909142 0.000000 5.339269 6.158351 4.540265 4.712994 1.446068 2.714261 4.934259 2.625878 4.470068 4.332912 3.713131 4.229203 5.897399 3.965156 2.409172 4.415624 0.000000 2.720413 1.358172 1.358421 1.345831 4.174057 6.007574 4.756504 7.202457 5.108748 3.880958 4.907059 5.355371 6.342084 2.495711 4.986469 1.500065 4.804487 0.000000 5.475739 5.515212 3.828111 3.844533 2.368601 4.169738 3.692620 3.468708 5.198273 4.875580 4.697698 4.758273 6.704651 4.052601 3.641231 4.289361 1.513613 4.195574 0.000000 6.667479 7.484093 5.954463 5.859303 2.385378 2.970897 5.343317 1.154079 4.862019 5.151969 4.298266 4.333628 6.153339 5.010847 2.981123 5.688558 1.472018 6.126943 2.469490 0.000000 5.858897 5.394831 4.136122 3.381801 2.856582 4.934941 2.435495 3.826585 5.039608 4.871607 4.961925 4.282172 6.518744 3.928331 4.186035 4.362255 2.499943 4.147082 1.396934 3.052206 0.000000 5.697649 5.511398 3.534300 4.119261 3.471515 5.036389 4.174006 4.491439 6.365350 5.815057 5.711488 6.066684 7.873945 4.854573 4.638619 4.721333 2.523886 4.312764 1.390823 3.532734 2.426373 0.000000 6.393264 5.234926 4.136996 3.169836 4.136620 6.270578 1.385005 5.052652 6.103013 5.799166 6.138845 5.312104 7.555400 4.629307 5.479907 4.829808 3.777283 4.185694 2.402403 4.356884 1.388652 2.790585 0.000000 6.271091 5.375869 3.563680 3.958929 4.591838 6.361658 3.644386 5.565784 7.242990 6.623928 6.770603 6.832507 8.757874 5.450555 5.843710 5.176067 3.799690 4.370571 2.402848 4.703537 2.787986 1.398100 2.406448 0.000000 6.598626 5.235901 3.873984 3.499232 4.866629 6.893795 2.366333 5.810473 7.136555 6.622606 6.961063 6.520006 8.623579 5.357128 6.203329 5.228845 4.295117 4.310100 2.782456 5.045852 2.420670 2.423092 1.397385 1.389521 0.000000 7.236958 5.953697 5.633075 3.842980 4.984672 7.091342 1.401990 5.758867 5.781249 5.854565 6.399634 4.634790 6.987528 4.883450 6.139581 5.491218 5.112019 5.102395 4.189853 5.335183 2.796920 5.020981 2.386298 4.788248 3.642099 0.000000 8.340105 7.297122 6.867370 5.172481 5.518833 7.412715 2.406388 5.513030 6.221597 6.593285 6.918775 4.866337 7.324877 5.842998 6.581442 6.617236 5.526477 6.381803 4.786855 5.371487 3.436963 5.732117 3.268297 5.611892 4.530532 1.389756 0.000000 6.534497 5.235572 5.366125 3.323395 4.934310 7.035125 2.409666 6.370185 5.081131 5.079405 5.890850 4.077292 6.167633 4.130614 5.948284 4.790203 5.433632 4.533417 4.687955 5.837793 3.402821 5.575176 3.193682 5.440527 4.387867 1.391072 2.428141 0.000000 8.777712 7.942541 7.733758 5.921498 5.959640 7.662479 3.677813 5.916122 6.008809 6.632489 6.951807 4.555116 6.877306 6.126696 6.819690 7.084041 6.195198 7.070911 5.727186 5.903584 4.428752 6.825772 4.504289 6.856035 5.830897 2.398939 1.395506 2.795078 0.000000 7.092567 6.112119 6.443312 4.406727 5.424463 7.298695 3.678945 6.717601 4.824269 5.137767 5.934223 3.704629 5.635393 4.531134 6.213012 5.424954 6.111728 5.468623 5.643869 6.327836 4.401194 6.693745 4.449456 6.715751 5.719963 2.399011 2.795354 1.394026 2.416606 0.000000 8.211721 7.427662 7.550079 5.605088 5.914707 7.605304 4.172469 6.505859 5.327124 5.954006 6.479490 3.969886 6.028097 5.544109 6.642860 6.558686 6.462437 6.678812 6.103883 6.357175 4.835984 7.249509 4.985007 7.335433 6.332608 2.770662 2.420042 2.419153 1.395420 1.395635 0.000000 2.874554 4.814913 5.068950 4.775307 3.872746 4.437307 7.213583 6.993475 2.204856 1.085089 2.186854 3.523841 2.688191 2.154928 3.466234 2.754167 5.281889 4.219697 5.829567 6.153114 5.877884 6.657123 6.730904 7.436117 7.473812 6.773043 7.566784 5.882504 7.558897 5.881011 6.767816 0.000000 4.239731 6.594839 6.103873 6.149469 3.268773 2.564147 7.902204 5.706194 2.225893 2.233930 1.082403 3.522851 2.664491 3.500550 2.117506 4.245523 4.505048 5.667447 5.609934 5.033075 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0.1528968 0.1307691 0.1165937 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= 9.44D-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 -1928.49172272793 -1928.49172273 1 1.921687709791e+03 -1.144601832063e+04 4.136390421171e+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 8.65D-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 5.10D-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= 3.99D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 7.93D-14 1.00D-09 XBig12= 5.79D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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. 391.377 18.121 475.232 -9.333 -15.783 396.749 414.652 25.332 495.806 -9.416 -8.111 416.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194215.300S 2024-10-10T07:27:18.000 -101.57352 -24.72977 -24.72451 -24.72362 -19.19280 -19.17191 -19.13259 -14.33592 -10.44833 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20314 -10.18501 -10.18379 -10.18211 -10.18203 -10.18164 -10.18116 -10.18075 -10.18016 -10.17746 -10.16005 -10.15855 -9.48804 -7.25273 -7.24282 -7.24247 -1.33256 -1.24680 -1.24037 -1.13502 -1.08645 -1.04484 -0.93541 -0.91085 -0.89147 -0.87970 -0.86342 -0.81704 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69423 -0.67782 -0.64775 -0.64298 -0.62421 -0.62129 -0.61499 -0.61085 -0.60745 -0.59101 -0.56077 -0.55713 -0.55050 -0.54730 -0.51790 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48294 -0.48013 -0.47722 -0.46814 -0.46004 -0.45341 -0.45287 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0.65625 0.65749 0.66194 0.66834 0.66989 0.67661 0.68055 0.68256 0.68497 0.68910 0.69055 0.69258 0.70080 0.70245 0.70528 0.70883 0.71077 0.71618 0.71729 0.72027 0.72318 0.72772 0.73251 0.73775 0.74403 0.74453 0.75168 0.75326 0.75746 0.76205 0.76890 0.77024 0.77444 0.78307 0.78578 0.78956 0.79087 0.79708 0.79960 0.80508 0.81079 0.81267 0.82041 0.82356 0.82999 0.83446 0.83961 0.84273 0.84789 0.85013 0.85632 0.86025 0.86963 0.87233 0.87974 0.88079 0.89152 0.89275 0.89762 0.90353 0.91361 0.91737 0.92011 0.92143 0.92914 0.94021 0.94501 0.95713 0.95899 0.96992 0.96996 0.97856 0.98515 0.99329 0.99495 1.00091 1.01052 1.02001 1.02521 1.02969 1.03468 1.04109 1.04595 1.05115 1.06289 1.06616 1.07331 1.07625 1.08075 1.08770 1.09438 1.10575 1.10959 1.11556 1.12287 1.13363 1.14603 1.14769 1.15769 1.16848 1.17778 1.18518 1.18906 1.19682 1.20909 1.21395 1.21764 1.23324 1.23907 1.25681 1.25944 1.26943 1.27834 1.29050 1.30436 1.31365 1.31644 1.32463 1.33784 1.34991 1.36961 1.37292 1.37889 1.38492 1.38832 1.39663 1.40857 1.41575 1.43057 1.43359 1.44518 1.44735 1.45372 1.46658 1.47513 1.47809 1.48300 1.48999 1.49301 1.49883 1.51265 1.51759 1.52244 1.52283 1.52866 1.53444 1.54061 1.54547 1.55008 1.55366 1.56006 1.56904 1.57256 1.57573 1.58080 1.58489 1.58869 1.59200 1.60357 1.60454 1.61053 1.61737 1.62301 1.62324 1.63993 1.65090 1.65478 1.65916 1.66246 1.66914 1.67562 1.68269 1.68348 1.68620 1.69370 1.69992 1.70759 1.71514 1.71691 1.72897 1.73488 1.73729 1.75175 1.76040 1.76166 1.76489 1.77085 1.78124 1.79070 1.79628 1.80024 1.81049 1.81534 1.82549 1.83069 1.84063 1.84630 1.85453 1.85976 1.87697 1.87721 1.88826 1.89425 1.89908 1.90629 1.90984 1.92631 1.92738 1.93083 1.93701 1.94230 1.94637 1.95787 1.96560 1.96866 1.97864 1.98367 1.98920 1.99935 2.00195 2.00815 2.01449 2.02255 2.02546 2.03422 2.04038 2.04574 2.05129 2.05746 2.06677 2.07997 2.08563 2.08873 2.10173 2.10588 2.11295 2.11599 2.11917 2.12598 2.13261 2.14747 2.15334 2.16878 2.18550 2.19733 2.20020 2.21893 2.23389 2.23752 2.24619 2.26552 2.27335 2.29055 2.29938 2.30720 2.32566 2.33737 2.34197 2.35617 2.36516 2.39201 2.41461 2.41981 2.42720 2.43431 2.44703 2.45336 2.46433 2.47504 2.48528 2.48926 2.49853 2.51003 2.51667 2.53001 2.53686 2.55797 2.56541 2.58097 2.58885 2.61757 2.62261 2.63180 2.65375 2.65835 2.66437 2.67062 2.68068 2.69268 2.71660 2.71992 2.72974 2.73936 2.74614 2.75315 2.75532 2.76820 2.77112 2.77416 2.78207 2.78339 2.79024 2.79129 2.79894 2.80489 2.81094 2.81476 2.82188 2.82235 2.82820 2.83498 2.84512 2.84705 2.85474 2.85740 2.87540 2.88665 2.89226 2.89632 2.90240 2.90543 2.91165 2.92598 2.93409 2.94028 2.94113 2.95363 2.96143 2.97102 2.98144 2.98245 2.98493 3.00064 3.01599 3.03528 3.03722 3.04867 3.07367 3.07970 3.09530 3.11086 3.11784 3.12439 3.13250 3.14503 3.14861 3.16452 3.16594 3.18470 3.19300 3.20305 3.22453 3.23763 3.25506 3.26863 3.29494 3.32971 3.33607 3.34859 3.35525 3.38078 3.38443 3.40855 3.43380 3.44551 3.44970 3.53523 3.54568 3.55270 3.56396 3.58394 3.60578 3.63633 3.64104 3.66947 3.67838 3.69757 3.70575 3.71734 3.73952 3.74010 3.74408 3.76452 3.77253 3.78454 3.80004 3.81184 3.83209 3.85268 3.86704 3.89039 3.90243 3.92038 3.95468 3.99373 4.00736 4.01477 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15478 4.15817 4.16192 4.17618 4.18382 4.19477 4.19866 4.26085 4.31425 4.37676 4.55662 4.57841 4.65508 4.70936 4.84020 4.85652 4.92291 4.96677 5.10332 5.14299 5.17058 5.23530 5.45074 5.47105 5.65191 5.87692 5.88567 6.33117 6.37921 6.38937 6.41345 6.43605 6.47197 6.50195 6.73126 6.81793 9.81875 23.52041 23.61806 23.64543 23.68072 23.79531 23.81129 23.87866 23.88449 23.94987 23.95829 23.96764 23.97976 23.99090 24.00663 24.02919 24.07788 24.08245 24.09379 24.10084 24.18451 24.19700 24.22438 24.34639 25.92954 26.21918 26.73722 35.86978 49.94340 49.99003 50.01288 66.75917 66.78305 66.83211 215.81931 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 0.444068 -0.075965 -0.038002 -0.052683 0.167766 -0.328224 -0.093108 -0.325139 -0.158372 -0.030610 -0.212710 -0.799592 -0.165091 -0.077915 -0.066265 -0.091647 0.273871 -0.122195 0.589078 -0.365148 -0.084978 -0.503373 -0.509046 -0.050954 -0.016130 -0.259176 -0.173504 0.107755 -0.155292 -0.098871 -0.208589 0.212012 0.212586 0.136800 0.180711 0.171995 0.163790 0.173032 0.170353 0.209909 0.260331 0.232699 0.162948 0.172803 0.166919 0.166455 0.181984 0.169971 0.170298 0.164445 -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 0.444068 -0.075965 -0.038002 -0.052683 0.167766 -0.328224 -0.093108 -0.325139 -0.158372 0.181402 -0.000124 -0.310086 0.342084 0.131994 -0.066265 -0.091647 0.534202 -0.122195 0.589078 -0.365148 0.147720 -0.340425 -0.509046 0.121849 0.150789 -0.259176 -0.007049 0.289738 0.014680 0.071427 -0.044144 0.00000 -3.52089031e-01 6.75934374e-01 -2.09566372e+00 3.91377176e+02 1.81206061e+01 4.75231782e+02 -9.33323105e+00 -1.57833822e+01 3.96748622e+02 -5.0531 -1.9411 -0.0010 -0.0006 0.0017 6.6972 16.8703 18.3228 26.6183 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 16.7090 18.0633 26.4252 38.2920 40.5819 43.9444 52.4877 58.5786 63.3685 68.4124 69.6323 101.3017 105.4537 127.9588 137.3045 174.8401 176.5087 201.0734 215.6262 217.7883 229.1989 235.1730 249.8686 268.3806 281.8084 284.7283 305.0765 323.2403 365.6906 370.2222 390.5905 402.7567 409.7495 424.9580 438.1825 463.9583 472.5827 477.7970 487.5022 488.8811 535.1361 545.1008 579.1821 592.6121 614.1642 616.9088 627.0577 630.7680 643.8751 651.1505 670.8135 706.2315 706.8072 714.9594 731.9411 763.9017 792.2751 799.7027 807.4313 822.2966 847.3497 856.8975 874.8532 903.7514 907.5243 918.7271 930.5916 934.7417 941.9996 963.3755 975.3751 985.8213 993.0551 994.7186 1008.9181 1011.3479 1014.2149 1015.8551 1019.6983 1023.5987 1039.6419 1045.1996 1062.8368 1080.9111 1092.4261 1100.4266 1104.9846 1137.3932 1172.2788 1174.7744 1174.8388 1179.7336 1184.1266 1222.6890 1240.4461 1257.3469 1278.0868 1278.6569 1295.7969 1317.6360 1327.4777 1332.6023 1339.3025 1349.7234 1354.1172 1365.1863 1375.8481 1412.3886 1420.0701 1435.5449 1470.2912 1470.7977 1475.6899 1479.3059 1493.7380 1508.4902 1517.5604 1520.2796 1622.4994 1629.3587 1637.6142 1639.6633 1684.2307 1698.9986 2314.1049 3022.7338 3040.1249 3085.5297 3093.9644 3099.4360 3099.8125 3143.3521 3159.5485 3173.1353 3180.7699 3182.5288 3183.4305 3191.8201 3191.9375 3194.3419 3199.5883 3200.8739 3213.1460 3220.1336 7.7996 8.6125 6.3881 7.6185 9.3585 7.1103 6.5289 8.2851 7.8934 6.8886 5.8621 5.7698 6.7581 5.4639 3.7677 2.8545 4.0625 4.3777 5.8505 5.1249 1.3562 4.4186 7.2324 4.6484 1.8713 3.9287 4.9239 5.2130 8.3838 7.1979 3.5368 3.6518 5.5823 2.9497 6.5409 3.9181 4.1413 3.5835 4.5192 5.3513 4.9664 13.6316 6.9939 5.8466 5.1540 8.5705 5.6255 4.9997 6.4206 6.7444 4.6297 2.0664 1.8365 8.4782 5.2792 3.1472 2.8017 2.0171 2.7852 4.4325 1.2476 4.7430 4.8348 1.5364 1.4514 1.7025 3.6979 1.6747 4.2160 2.4675 2.3363 1.4006 1.3678 1.3317 2.6398 1.4186 4.0975 4.8013 3.6736 1.8685 2.0277 9.9727 2.1514 1.3622 1.5141 6.8942 1.6260 1.7239 1.8083 2.0675 1.3033 1.1510 1.1408 2.5102 2.5847 7.6759 3.7973 2.3923 2.3532 2.4682 1.3690 1.7836 2.1316 1.3238 1.4904 2.5678 1.6487 1.2806 1.3652 1.7729 1.0889 2.4842 2.2076 1.0522 1.1420 1.1042 2.4658 2.4196 5.8776 6.2776 6.3671 5.9349 11.1718 7.6289 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 0.0168 0.0187 0.0190 0.0167 0.0349 0.0443 0.0527 0.0419 0.0514 0.0746 0.1043 0.1603 0.1432 0.0420 0.1440 0.2660 0.1973 0.0876 0.1877 0.2700 0.3209 0.6606 0.5813 0.3179 0.3490 0.5522 0.3139 0.7399 0.4969 0.5449 0.4820 0.6328 0.7536 0.8379 2.3864 1.3823 1.2097 1.1454 1.9218 1.3032 1.1720 1.5683 1.6848 1.2274 0.6072 0.5406 2.5534 1.6664 1.0821 1.0362 0.7600 1.0698 1.7659 0.5278 2.0519 2.1802 0.7394 0.7043 0.8467 1.8868 0.8621 2.2042 1.3493 1.3096 0.8020 0.7948 0.7764 1.5832 0.8549 2.4833 2.9192 2.2505 1.1535 1.2913 6.4189 1.4319 0.9377 1.0646 4.9188 1.1697 1.3140 1.4642 1.6812 1.0599 0.9439 0.9425 2.2110 2.3433 7.1498 3.6547 2.3045 2.3280 2.5247 1.4214 1.8662 2.2527 1.4209 1.6101 2.8197 1.8388 1.5052 1.6221 2.1526 1.3869 3.1663 2.8324 1.3567 1.5013 1.4804 3.3458 3.2949 9.1163 9.8193 10.0604 9.4010 18.6714 12.9747 39.9734 5.5725 5.6732 6.1841 6.2129 6.2435 6.1432 6.3329 6.4365 6.4476 6.4852 6.5049 6.5037 6.5659 6.5568 6.5449 6.6166 6.6249 6.6551 6.6591 0.2476 3.3702 1.2481 2.0370 1.6935 0.9762 0.1862 1.7280 2.3869 2.3607 1.6754 0.4356 2.4200 1.0992 2.5763 0.8730 1.5887 0.8549 1.8440 1.1613 0.3227 8.4390 16.9072 5.2189 1.3146 6.8882 7.3301 0.3621 0.8795 0.9504 7.6332 20.0815 8.0253 0.5141 18.3609 0.5238 5.4477 5.4111 23.6736 6.8105 12.3235 7.1602 1.5287 1.4380 2.0534 9.6614 2.8663 7.2480 40.6629 4.2442 7.3030 71.2317 77.7401 38.7157 22.5651 5.6889 20.5379 106.3162 94.0570 47.9351 0.1113 6.9198 18.2866 64.8355 6.6307 66.9989 30.3491 1.2364 118.9634 70.9243 79.4339 9.0498 0.1923 2.0228 85.7943 18.8073 6.2244 22.7607 52.3865 138.6108 22.5721 427.8460 151.1681 134.7003 9.5784 468.0367 11.4479 77.8065 72.1692 11.3421 12.8503 24.0977 7.4777 293.5418 78.9284 330.4462 376.1976 620.3922 70.3386 4.7592 7.2152 6.3390 0.0022 26.3683 1.7984 62.5487 81.3889 16.6008 13.7945 9.8446 5.6077 58.9288 3.6769 12.5132 15.1076 2.9648 184.3402 100.8706 213.8341 14.7353 14.8709 55.9060 1033.8976 62.9895 24.6621 42.3556 48.2818 31.1017 44.9879 42.2398 3.2815 1.9006 12.6886 0.0204 3.5294 12.3563 1.6648 23.7417 7.5059 17.4496 6.3362 7.7000 0.8550 2.8474 0.04 -0.05 0.21 -0.06 -0.02 0.02 0.18 0.03 -0.01 0.01 0.05 -0.18 -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 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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 CONF168 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 3459.4965282794 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 -0.0665902597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.050649 0.000000 3.092852 2.170962 0.000000 3.931418 2.173178 2.172882 0.000000 4.376724 5.486447 4.269555 4.196334 0.000000 5.259812 7.225145 5.978898 6.304560 2.252047 0.000000 7.132374 5.605428 4.995797 3.503931 5.083145 7.259956 0.000000 7.753172 8.555058 7.075429 6.839991 3.405777 3.627889 5.888026 0.000000 4.632638 6.032247 5.896965 5.154318 3.081208 3.647268 6.487514 5.451521 0.000000 3.140670 4.730023 4.681349 4.221989 2.900829 3.774079 6.307860 5.985388 1.501926 0.000000 3.975667 5.933794 5.392671 5.233845 2.359160 2.382428 6.826989 5.036832 1.537481 1.546781 0.000000 5.597838 6.371912 6.137099 5.016741 3.080960 4.110360 5.516682 4.756980 1.516113 2.626832 2.653886 0.000000 5.512946 7.094792 7.220472 6.448223 4.532111 4.620885 7.828271 6.601034 1.517728 2.570853 2.572733 2.531756 0.000000 2.722828 3.463951 3.396483 2.748849 2.730204 4.338900 5.139210 5.964550 2.616879 1.476155 2.645303 3.086907 3.874548 0.000000 4.438021 6.198748 5.144557 5.226851 1.349953 1.218384 6.373577 3.804094 2.658971 2.666453 1.473252 3.137543 3.865620 3.154466 0.000000 1.755001 2.375525 2.370201 2.363406 3.423902 4.970925 5.449052 6.747613 3.850096 2.485408 3.565995 4.411790 5.009296 1.331140 3.909142 0.000000 5.339269 6.158351 4.540265 4.712994 1.446068 2.714261 4.934259 2.625878 4.470068 4.332912 3.713131 4.229203 5.897399 3.965156 2.409172 4.415624 0.000000 2.720413 1.358172 1.358421 1.345831 4.174057 6.007574 4.756504 7.202457 5.108748 3.880958 4.907059 5.355371 6.342084 2.495711 4.986469 1.500065 4.804487 0.000000 5.475739 5.515212 3.828111 3.844533 2.368601 4.169738 3.692620 3.468708 5.198273 4.875580 4.697698 4.758273 6.704651 4.052601 3.641231 4.289361 1.513613 4.195574 0.000000 6.667479 7.484093 5.954463 5.859303 2.385378 2.970897 5.343317 1.154079 4.862019 5.151969 4.298266 4.333628 6.153339 5.010847 2.981123 5.688558 1.472018 6.126943 2.469490 0.000000 5.858897 5.394831 4.136122 3.381801 2.856582 4.934941 2.435495 3.826585 5.039608 4.871607 4.961925 4.282172 6.518744 3.928331 4.186035 4.362255 2.499943 4.147082 1.396934 3.052206 0.000000 5.697649 5.511398 3.534300 4.119261 3.471515 5.036389 4.174006 4.491439 6.365350 5.815057 5.711488 6.066684 7.873945 4.854573 4.638619 4.721333 2.523886 4.312764 1.390823 3.532734 2.426373 0.000000 6.393264 5.234926 4.136996 3.169836 4.136620 6.270578 1.385005 5.052652 6.103013 5.799166 6.138845 5.312104 7.555400 4.629307 5.479907 4.829808 3.777283 4.185694 2.402403 4.356884 1.388652 2.790585 0.000000 6.271091 5.375869 3.563680 3.958929 4.591838 6.361658 3.644386 5.565784 7.242990 6.623928 6.770603 6.832507 8.757874 5.450555 5.843710 5.176067 3.799690 4.370571 2.402848 4.703537 2.787986 1.398100 2.406448 0.000000 6.598626 5.235901 3.873984 3.499232 4.866629 6.893795 2.366333 5.810473 7.136555 6.622606 6.961063 6.520006 8.623579 5.357128 6.203329 5.228845 4.295117 4.310100 2.782456 5.045852 2.420670 2.423092 1.397385 1.389521 0.000000 7.236958 5.953697 5.633075 3.842980 4.984672 7.091342 1.401990 5.758867 5.781249 5.854565 6.399634 4.634790 6.987528 4.883450 6.139581 5.491218 5.112019 5.102395 4.189853 5.335183 2.796920 5.020981 2.386298 4.788248 3.642099 0.000000 8.340105 7.297122 6.867370 5.172481 5.518833 7.412715 2.406388 5.513030 6.221597 6.593285 6.918775 4.866337 7.324877 5.842998 6.581442 6.617236 5.526477 6.381803 4.786855 5.371487 3.436963 5.732117 3.268297 5.611892 4.530532 1.389756 0.000000 6.534497 5.235572 5.366125 3.323395 4.934310 7.035125 2.409666 6.370185 5.081131 5.079405 5.890850 4.077292 6.167633 4.130614 5.948284 4.790203 5.433632 4.533417 4.687955 5.837793 3.402821 5.575176 3.193682 5.440527 4.387867 1.391072 2.428141 0.000000 8.777712 7.942541 7.733758 5.921498 5.959640 7.662479 3.677813 5.916122 6.008809 6.632489 6.951807 4.555116 6.877306 6.126696 6.819690 7.084041 6.195198 7.070911 5.727186 5.903584 4.428752 6.825772 4.504289 6.856035 5.830897 2.398939 1.395506 2.795078 0.000000 7.092567 6.112119 6.443312 4.406727 5.424463 7.298695 3.678945 6.717601 4.824269 5.137767 5.934223 3.704629 5.635393 4.531134 6.213012 5.424954 6.111728 5.468623 5.643869 6.327836 4.401194 6.693745 4.449456 6.715751 5.719963 2.399011 2.795354 1.394026 2.416606 0.000000 8.211721 7.427662 7.550079 5.605088 5.914707 7.605304 4.172469 6.505859 5.327124 5.954006 6.479490 3.969886 6.028097 5.544109 6.642860 6.558686 6.462437 6.678812 6.103883 6.357175 4.835984 7.249509 4.985007 7.335433 6.332608 2.770662 2.420042 2.419153 1.395420 1.395635 0.000000 2.874554 4.814913 5.068950 4.775307 3.872746 4.437307 7.213583 6.993475 2.204856 1.085089 2.186854 3.523841 2.688191 2.154928 3.466234 2.754167 5.281889 4.219697 5.829567 6.153114 5.877884 6.657123 6.730904 7.436117 7.473812 6.773043 7.566784 5.882504 7.558897 5.881011 6.767816 0.000000 4.239731 6.594839 6.103873 6.149469 3.268773 2.564147 7.902204 5.706194 2.225893 2.233930 1.082403 3.522851 2.664491 3.500550 2.117506 4.245523 4.505048 5.667447 5.609934 5.033075 5.992005 6.537755 7.181268 7.656017 7.944261 7.478578 7.975853 6.937514 7.953782 6.916848 7.440170 2.400721 0.000000 5.410919 5.916784 5.435763 4.326373 2.389962 3.899481 4.568089 4.083425 2.193842 2.829672 2.855611 1.087409 3.496288 2.816766 2.885045 4.050969 3.373738 4.784815 3.731968 3.551949 3.198130 5.056987 4.263859 5.788726 5.469983 3.822677 4.132543 3.475647 4.100951 3.440923 3.766803 3.871196 3.877230 0.000000 5.971598 6.376951 6.465307 5.037827 3.991086 5.185030 5.467764 5.641031 2.142096 3.089077 3.526060 1.092984 2.775345 3.385031 4.165502 4.684598 5.116759 5.513412 5.417219 5.252083 4.711565 6.694531 5.525518 7.288386 6.790160 4.413309 4.652298 3.630353 4.146964 2.962193 3.280205 3.836466 4.346265 1.765029 0.000000 6.515529 7.434764 7.064870 6.015146 3.541896 4.123554 6.117972 4.433175 2.146231 3.493476 3.102177 1.093577 2.761466 4.107790 3.407201 5.418066 4.508943 6.373369 5.217784 4.263215 4.796462 6.579530 5.910846 7.428503 7.151562 5.181067 5.134363 4.808153 4.673109 4.313884 4.235877 4.336077 3.805555 1.763114 1.768795 0.000000 5.210956 7.147553 7.336140 6.812698 4.949379 4.772823 8.574085 7.257960 2.174452 2.697743 2.700045 3.485127 1.092457 4.126368 4.116910 5.063066 6.340569 6.494534 7.208599 6.732373 7.173279 8.273919 8.210391 9.197497 9.175072 7.831800 8.272294 6.971182 7.898251 6.530094 7.033996 2.409565 2.407654 4.343919 3.773415 3.769024 0.000000 6.437219 8.072055 8.033145 7.270473 4.868880 4.628761 8.294285 6.390453 2.157839 3.453464 3.028506 2.788133 1.093841 4.738607 4.089214 5.920740 6.114484 7.233240 7.056657 6.120728 6.892624 8.291321 8.014686 9.249324 9.134297 7.395695 7.543198 6.706630 6.996046 6.089463 6.246237 3.681359 3.008981 3.790081 3.138574 2.568858 1.773538 0.000000 5.907878 7.126493 7.530921 6.497452 5.217076 5.608260 7.830456 7.284973 2.150236 3.054960 3.472428 2.776016 1.094345 4.140513 4.752244 5.275255 6.588437 6.505100 7.218170 6.854449 6.841901 8.398977 7.742857 9.152570 8.865984 6.877506 7.217164 5.915442 6.642679 5.207171 5.624503 3.090319 3.681101 3.787908 2.570734 3.102054 1.772298 1.771489 0.000000 3.695448 3.695342 3.586977 2.350750 2.739209 4.681719 4.170812 5.597740 2.836873 2.212459 3.192083 2.734115 4.171581 1.083369 3.479699 2.059080 3.816668 2.661050 3.660169 4.716972 3.196557 4.589025 3.817669 5.048802 4.724123 3.813773 4.778131 3.072229 5.089413 3.545073 4.558193 3.046669 4.185492 2.237797 2.886953 3.775479 4.664718 4.936458 4.302898 0.000000 5.322239 6.444520 4.645597 5.278891 2.087183 2.584542 5.817126 3.144060 5.072645 4.780506 4.029902 5.081697 6.434844 4.493150 2.641987 4.724891 1.091622 5.134044 2.163856 2.087516 3.414318 2.625090 4.561309 4.017595 4.810851 6.122376 6.582124 6.425954 7.284185 7.142817 7.541879 5.603569 4.626545 4.323469 6.019230 5.343154 6.725516 6.650659 7.221261 4.558141 0.000000 6.040953 5.773683 4.792139 3.737245 2.698894 4.712451 2.702249 3.530461 4.362231 4.476811 4.527862 3.390426 5.774385 3.746160 3.897589 4.489175 2.686716 4.540018 2.152605 2.915456 1.081209 3.402452 2.152263 3.869169 3.403710 2.486976 2.900080 2.966528 3.636041 3.687944 3.975918 5.532830 5.584695 2.314880 3.790663 3.831111 6.534713 6.071943 6.050176 2.907198 3.748166 0.000000 5.759720 5.961076 3.842760 4.871351 3.769095 4.904865 5.257017 4.725533 6.769101 6.156229 5.890385 6.649560 8.240193 5.332033 4.722792 5.090114 2.733829 4.802292 2.151653 3.763381 3.407171 1.083321 3.873780 2.161955 3.405984 6.079726 6.758538 6.581267 7.809968 7.656390 8.212865 6.921355 6.582707 5.705327 7.377459 7.115521 8.533784 8.631868 8.867508 5.257349 2.378544 4.295080 0.000000 6.741939 5.742444 3.894178 4.635090 5.506421 7.139376 4.506429 6.447103 8.196202 7.476468 7.635402 7.867400 9.705308 6.280143 6.695662 5.829840 4.673419 4.900072 3.386298 5.597472 3.871589 2.152693 3.387474 1.083615 2.141594 5.741623 6.581590 6.384609 7.862849 7.698079 8.354487 8.218732 8.465144 6.837704 8.326009 8.479012 10.083312 10.224625 10.115323 5.967023 4.702430 4.952774 2.489233 0.000000 7.273148 5.504992 4.391975 3.915229 5.903270 7.963114 2.562849 6.812690 8.014891 7.463228 7.923901 7.365205 9.474528 6.125246 7.240053 5.906498 5.377984 4.800088 3.865681 6.098094 3.394498 3.411385 2.146536 2.160586 1.083389 3.954936 4.862064 4.711010 6.201534 6.083150 6.719792 8.268787 8.915475 6.339099 7.522652 8.028679 10.033685 10.024133 9.634885 5.461352 5.878128 4.289219 4.310827 2.485311 0.000000 8.994148 7.955971 7.295021 5.793868 5.905420 7.720318 2.621590 5.365015 6.985079 7.356623 7.537229 5.629504 8.141099 6.589513 7.011424 7.300324 5.648095 6.988590 4.841300 5.345279 3.595318 5.670310 3.343931 5.489753 4.446498 2.142908 1.083397 3.401272 2.168041 3.878526 3.410617 8.369740 8.587683 4.820136 5.550917 5.792555 9.084385 8.291777 8.119985 5.554357 6.655328 3.238780 6.674308 6.403744 4.735453 0.000000 5.792414 4.213816 4.566472 2.424786 4.909801 7.070312 2.627865 6.837021 5.104801 4.792026 5.796047 4.386608 6.223998 3.648712 5.930935 4.068896 5.487733 3.644108 4.668667 6.147598 3.538542 5.388833 3.215632 5.178387 4.188323 2.144327 3.400759 1.082216 3.877108 2.164352 3.407859 5.487567 6.815115 3.797176 3.984923 5.275046 6.895569 6.908212 5.981746 2.690920 6.381481 3.343570 6.355767 6.043729 4.459851 4.280821 0.000000 9.724600 9.006547 8.719454 6.969679 6.636330 8.153476 4.551133 6.084441 6.656039 7.432978 7.603464 5.153171 7.423025 7.048316 7.417323 8.058922 6.782310 8.100236 6.417320 6.271836 5.188293 7.535508 5.328156 7.611381 6.625749 3.381561 2.148219 3.879018 1.083942 3.400254 2.154852 8.371597 8.563491 4.780892 4.792337 5.054462 8.481899 7.395683 7.203152 6.040610 7.861518 4.373551 8.486914 8.611948 6.996363 2.496153 4.961020 0.000000 6.854161 5.946012 6.593638 4.554561 5.760098 7.534004 4.552629 7.416139 4.632031 4.892370 5.870346 3.747171 5.238019 4.406376 6.397053 5.293173 6.644202 5.465116 6.283044 6.966789 5.145046 7.320455 5.244846 7.384663 6.450903 3.381481 3.879094 2.146514 3.400053 1.083747 2.154908 5.472818 6.772990 3.739651 2.823349 4.447812 6.066635 5.793758 4.648629 3.571917 7.625247 4.448568 8.232741 8.342182 6.808834 4.962225 2.491506 4.297896 0.000000 8.800802 8.188228 8.428453 6.487954 6.563269 8.056054 5.256272 7.073298 5.525827 6.327800 6.819435 4.202533 5.964776 6.129792 7.124608 7.224356 7.211354 7.485051 7.007467 7.015094 5.798902 8.209301 6.042237 8.369108 7.400377 3.854458 3.401385 3.400314 2.152945 2.153136 1.083805 7.064303 7.696814 4.262074 3.390932 4.312190 6.996890 6.082876 5.444438 5.231187 8.281609 4.870721 9.138288 9.399937 7.802341 4.308538 4.305253 2.482764 2.482913 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:-3.8193,-1.3755,-1.0224;-1.677,-3.0386,-2.419;-1.3844,-3.1276,-.2697;.025,-2.0365,-1.5125;-.9246,.7338,1.493;-2.3272,1.9162,2.7992;3.288,-1.3663,-.4258;1.1331,2.0171,3.8843;-1.7239,2.7437,-.7014;-2.3564,1.4024,-.9396;-2.5341,2.0941,.4324;-.2187,2.8891,-.5924;-2.3926,3.9393,-1.3548;-1.5728,.1613,-1.0966;-1.9441,1.597,1.6875;-2.1002,-1.0583,-1.1771;-.2576,.167,2.6441;-1.2832,-2.305,-1.346;.6455,-.9267,2.1157;.5089,1.2147,3.3379;1.5756,-.5984,1.1264;.5169,-2.2341,2.5725;2.3657,-1.6013,.5803;1.338,-3.2259,2.0279;2.2581,-2.919,1.0329;3.3032,-.094,-1.0145;4.2024,.8564,-.5457;2.4409,.176,-2.0721;4.2346,2.1125,-1.1528;2.4809,1.4343,-2.6708;3.3734,2.4039,-2.2114;-3.2832,1.4073,-1.5039;-3.5109,2.5262,.6079;.2698,2.0478,-.1067;.2071,2.9974,-1.5932;.0222,3.7914,-.0235;-3.4746,3.8081,-1.4298;-2.1936,4.8484,-.7799;-1.9932,4.0806,-2.3638;-.4938,.2298,-1.1648;-.9962,-.2317,3.342;1.6594,.422,.779;-.2151,-2.4783,3.3328;1.2471,-4.2492,2.3726;2.8862,-3.6838,.592;4.8546,.6122,.2843;1.7492,-.5856,-2.4078;4.9304,2.8622,-.794;1.8096,1.6568,-3.4921;3.3973,3.3826,-2.6762; 0.1528968 0.1307691 0.1165937 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= 9.44D-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 -1928.49172272697 -1928.49172273 1 1.921687709199e+03 -1.144601832007e+04 4.136390421203e+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. PT1606.500S 2024-10-10T07:35:14.000 -101.57352 -24.72977 -24.72451 -24.72362 -19.19280 -19.17191 -19.13259 -14.33592 -10.44833 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20314 -10.18501 -10.18379 -10.18211 -10.18203 -10.18164 -10.18116 -10.18075 -10.18016 -10.17746 -10.16005 -10.15855 -9.48804 -7.25273 -7.24282 -7.24247 -1.33256 -1.24680 -1.24037 -1.13502 -1.08645 -1.04484 -0.93541 -0.91085 -0.89147 -0.87970 -0.86342 -0.81704 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69423 -0.67782 -0.64775 -0.64298 -0.62421 -0.62129 -0.61499 -0.61085 -0.60745 -0.59101 -0.56077 -0.55713 -0.55050 -0.54730 -0.51790 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48294 -0.48013 -0.47722 -0.46814 -0.46004 -0.45341 -0.45287 -0.44870 -0.44529 -0.44225 -0.43846 -0.43046 -0.42907 -0.42411 -0.42189 -0.41524 -0.40806 -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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0.74453 0.75168 0.75326 0.75746 0.76205 0.76890 0.77024 0.77444 0.78307 0.78578 0.78956 0.79087 0.79708 0.79960 0.80508 0.81079 0.81267 0.82041 0.82356 0.82999 0.83446 0.83961 0.84273 0.84789 0.85013 0.85632 0.86025 0.86963 0.87233 0.87974 0.88079 0.89152 0.89275 0.89762 0.90353 0.91361 0.91737 0.92011 0.92143 0.92914 0.94021 0.94501 0.95713 0.95899 0.96992 0.96996 0.97856 0.98515 0.99329 0.99495 1.00091 1.01052 1.02001 1.02521 1.02969 1.03468 1.04109 1.04595 1.05115 1.06289 1.06616 1.07331 1.07625 1.08075 1.08770 1.09438 1.10575 1.10959 1.11556 1.12287 1.13363 1.14603 1.14769 1.15769 1.16848 1.17778 1.18518 1.18906 1.19682 1.20909 1.21395 1.21764 1.23324 1.23907 1.25681 1.25944 1.26943 1.27834 1.29050 1.30436 1.31365 1.31644 1.32463 1.33784 1.34991 1.36961 1.37292 1.37889 1.38492 1.38832 1.39663 1.40857 1.41575 1.43057 1.43359 1.44518 1.44735 1.45372 1.46658 1.47513 1.47809 1.48300 1.48999 1.49301 1.49883 1.51265 1.51759 1.52244 1.52283 1.52866 1.53444 1.54061 1.54547 1.55008 1.55366 1.56006 1.56904 1.57256 1.57573 1.58080 1.58489 1.58869 1.59200 1.60357 1.60454 1.61053 1.61737 1.62301 1.62324 1.63993 1.65090 1.65478 1.65916 1.66246 1.66914 1.67562 1.68269 1.68348 1.68620 1.69370 1.69992 1.70759 1.71514 1.71691 1.72897 1.73488 1.73729 1.75175 1.76040 1.76166 1.76489 1.77085 1.78124 1.79070 1.79628 1.80024 1.81049 1.81534 1.82549 1.83069 1.84063 1.84630 1.85453 1.85976 1.87697 1.87721 1.88826 1.89425 1.89908 1.90629 1.90984 1.92631 1.92738 1.93083 1.93701 1.94230 1.94637 1.95787 1.96560 1.96866 1.97864 1.98367 1.98920 1.99935 2.00195 2.00815 2.01449 2.02255 2.02546 2.03422 2.04038 2.04574 2.05129 2.05746 2.06677 2.07997 2.08563 2.08873 2.10173 2.10588 2.11295 2.11599 2.11917 2.12598 2.13261 2.14747 2.15334 2.16878 2.18550 2.19733 2.20020 2.21893 2.23389 2.23752 2.24619 2.26552 2.27335 2.29055 2.29938 2.30720 2.32566 2.33737 2.34197 2.35617 2.36516 2.39201 2.41461 2.41981 2.42720 2.43431 2.44703 2.45336 2.46433 2.47504 2.48528 2.48926 2.49853 2.51003 2.51667 2.53001 2.53686 2.55797 2.56541 2.58097 2.58885 2.61757 2.62261 2.63180 2.65375 2.65835 2.66437 2.67062 2.68068 2.69268 2.71660 2.71992 2.72974 2.73936 2.74614 2.75315 2.75532 2.76820 2.77112 2.77416 2.78207 2.78339 2.79024 2.79129 2.79894 2.80489 2.81094 2.81476 2.82188 2.82235 2.82820 2.83498 2.84512 2.84705 2.85474 2.85740 2.87540 2.88665 2.89226 2.89632 2.90240 2.90543 2.91165 2.92598 2.93409 2.94028 2.94113 2.95363 2.96143 2.97102 2.98144 2.98245 2.98493 3.00064 3.01599 3.03528 3.03722 3.04867 3.07367 3.07970 3.09530 3.11086 3.11784 3.12439 3.13250 3.14503 3.14861 3.16452 3.16594 3.18470 3.19300 3.20305 3.22453 3.23763 3.25506 3.26863 3.29494 3.32971 3.33607 3.34859 3.35525 3.38078 3.38443 3.40855 3.43380 3.44551 3.44970 3.53523 3.54568 3.55270 3.56396 3.58394 3.60578 3.63633 3.64104 3.66947 3.67838 3.69757 3.70575 3.71734 3.73952 3.74010 3.74408 3.76452 3.77253 3.78454 3.80004 3.81184 3.83209 3.85268 3.86704 3.89039 3.90243 3.92038 3.95468 3.99373 4.00736 4.01477 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15478 4.15817 4.16192 4.17618 4.18382 4.19477 4.19866 4.26085 4.31425 4.37676 4.55662 4.57841 4.65508 4.70936 4.84020 4.85652 4.92291 4.96677 5.10332 5.14299 5.17058 5.23530 5.45074 5.47105 5.65191 5.87692 5.88567 6.33117 6.37921 6.38937 6.41345 6.43605 6.47197 6.50195 6.73126 6.81793 9.81875 23.52041 23.61806 23.64543 23.68072 23.79531 23.81129 23.87866 23.88449 23.94987 23.95829 23.96764 23.97976 23.99090 24.00663 24.02919 24.07788 24.08245 24.09379 24.10084 24.18451 24.19700 24.22438 24.34639 25.92954 26.21918 26.73722 35.86978 49.94340 49.99003 50.01288 66.75917 66.78305 66.83211 215.81931 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 0.444068 -0.075965 -0.038002 -0.052683 0.167766 -0.328224 -0.093108 -0.325139 -0.158372 -0.030610 -0.212710 -0.799592 -0.165091 -0.077915 -0.066265 -0.091648 0.273871 -0.122195 0.589078 -0.365148 -0.084978 -0.503373 -0.509046 -0.050954 -0.016130 -0.259175 -0.173504 0.107755 -0.155292 -0.098871 -0.208589 0.212012 0.212586 0.136800 0.180711 0.171995 0.163790 0.173032 0.170353 0.209909 0.260331 0.232699 0.162948 0.172803 0.166919 0.166455 0.181984 0.169971 0.170298 0.164445 -0.00000 -0.8949 1.7181 -5.3266 5.6680 -191.3020 -184.4627 -205.7902 -3.8355 2.1429 -36.6650 2.5496 9.3889 -11.9386 -3.8355 2.1429 -36.6650 -54.6045 -43.6060 -122.4363 10.4050 30.1049 -23.5709 -30.9495 -91.6480 -46.3732 9.5246 -6256.4191 -4649.1688 -4178.5959 138.0283 189.4908 -54.2872 -207.5821 -62.1427 -337.6184 -1783.1499 -1906.2203 -1578.1854 -105.0875 -21.3323 25.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917227 RMSD=5.425e-09 Dipole=-2.213197,0.1240493,0.2429711 Quadrupole=11.2888013,-3.4635621,-7.8252392,-18.1680279,18.4128748,7.0610473 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.6668243684 1.882574099 3.6473787283 0 -1.2888810068 -1.0990872855 3.818265512 0 0.765048204 -0.8176596296 3.1738677231 0 -0.7166543104 -1.5747678115 1.7764555664 0 1.073995153 1.5648013595 -0.3556552661 0 1.8146033913 3.6737591918 -0.630447259 0 0.2121980819 -3.3934390902 -1.0708588414 0 2.9515363071 1.3681413213 -3.1903477123 0 -1.72165191 2.7918762642 -0.7709738042 0 -1.5009465519 2.4229364364 0.6681071714 0 -0.4699837282 3.3226971938 -0.0530576024 0 -1.6022401916 1.7546230475 -1.8702671554 0 -2.7840631384 3.8387039106 -1.0519218507 0 -1.1747924578 1.0511092348 1.1048546532 0 0.9053054909 2.9040307073 -0.3751902335 0 -0.8446426244 0.7144906095 2.3496926697 0 2.380130063 1.0191479355 -0.6512668159 0 -0.5261615894 -0.6892640999 2.771873865 0 2.3125851749 -0.453599536 -0.3085195669 0 2.6947866781 1.2306557908 -2.0736218384 0 1.3146898669 -1.2281144332 -0.9049715969 0 3.1941545042 -1.0075080016 0.6136569593 0 1.1933707813 -2.5654671323 -0.5512427947 0 3.0718218793 -2.3617068678 0.9390243396 0 2.0756101896 -3.1426573449 0.3659213939 0 -0.7854473652 -2.8076214428 -1.8627529316 0 -0.6408100338 -2.8134328533 -3.2449498306 0 -1.9085947729 -2.2633136104 -1.2484635397 0 -1.6491982552 -2.2548777531 -4.0314657837 0 -2.9095730278 -1.7073297927 -2.0435942237 0 -2.7807633081 -1.6990955794 -3.4332479224 0 -2.0725022809 2.9882556057 1.3969120009 0 -0.5027431189 4.3700985793 0.2180027021 0 -0.8295840165 1.0109126163 -1.6903889296 0 -2.5564616843 1.2330537329 -1.9799983544 0 -1.3771409755 2.2499627776 -2.8188868683 0 -2.8573979207 4.5694376656 -0.2431500293 0 -2.5577216098 4.3716270316 -1.9799578706 0 -3.7588375185 3.354726229 -1.1666883765 0 -1.2133617655 0.2484850776 0.3782223832 0 3.1392754891 1.5301164773 -0.0560801505 0 0.6344043684 -0.7807137529 -1.6163478544 0 3.9575045122 -0.3943449649 1.0772432953 0 3.7503127367 -2.8060876211 1.6576324772 0 1.9614843574 -4.188379508 0.6250961824 0 0.2508543849 -3.2407984231 -3.6877161971 0 -1.9858037433 -2.2704234531 -0.1690283837 0 -1.5460289515 -2.2519981723 -5.1104833846 0 -3.7863271664 -1.2758605948 -1.5749311009 0 -3.5588715307 -1.2608626138 -4.0473585815 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:-.6668,1.8826,3.6474;-1.2889,-1.0991,3.8183;.765,-.8177,3.1739;-.7167,-1.5748,1.7765;1.074,1.5648,-.3557;1.8146,3.6738,-.6304;.2122,-3.3934,-1.0709;2.9515,1.3681,-3.1903;-1.7217,2.7919,-.771;-1.5009,2.4229,.6681;-.47,3.3227,-.0531;-1.6022,1.7546,-1.8703;-2.7841,3.8387,-1.0519;-1.1748,1.0511,1.1049;.9053,2.904,-.3752;-.8446,.7145,2.3497;2.3801,1.0191,-.6513;-.5262,-.6893,2.7719;2.3126,-.4536,-.3085;2.6948,1.2307,-2.0736;1.3147,-1.2281,-.905;3.1942,-1.0075,.6137;1.1934,-2.5655,-.5512;3.0718,-2.3617,.939;2.0756,-3.1427,.3659;-.7854,-2.8076,-1.8628;-.6408,-2.8134,-3.2449;-1.9086,-2.2633,-1.2485;-1.6492,-2.2549,-4.0315;-2.9096,-1.7073,-2.0436;-2.7808,-1.6991,-3.4332;-2.0725,2.9883,1.3969;-.5027,4.3701,.218;-.8296,1.0109,-1.6904;-2.5565,1.2331,-1.98;-1.3771,2.25,-2.8189;-2.8574,4.5694,-.2432;-2.5577,4.3716,-1.98;-3.7588,3.3547,-1.1667;-1.2134,.2485,.3782;3.1393,1.5301,-.0561;.6344,-.7807,-1.6163;3.9575,-.3943,1.0772;3.7503,-2.8061,1.6576;1.9615,-4.1884,.6251;.2509,-3.2408,-3.6877;-1.9858,-2.2704,-.169;-1.546,-2.252,-5.1105;-3.7863,-1.2759,-1.5749;-3.5589,-1.2609,-4.0474; 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 CONF168 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 3459.4965282794 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 -0.0665902597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.050649 0.000000 3.092852 2.170962 0.000000 3.931418 2.173178 2.172882 0.000000 4.376724 5.486447 4.269555 4.196334 0.000000 5.259812 7.225145 5.978898 6.304560 2.252047 0.000000 7.132374 5.605428 4.995797 3.503931 5.083145 7.259956 0.000000 7.753172 8.555058 7.075429 6.839991 3.405777 3.627889 5.888026 0.000000 4.632638 6.032247 5.896965 5.154318 3.081208 3.647268 6.487514 5.451521 0.000000 3.140670 4.730023 4.681349 4.221989 2.900829 3.774079 6.307860 5.985388 1.501926 0.000000 3.975667 5.933794 5.392671 5.233845 2.359160 2.382428 6.826989 5.036832 1.537481 1.546781 0.000000 5.597838 6.371912 6.137099 5.016741 3.080960 4.110360 5.516682 4.756980 1.516113 2.626832 2.653886 0.000000 5.512946 7.094792 7.220472 6.448223 4.532111 4.620885 7.828271 6.601034 1.517728 2.570853 2.572733 2.531756 0.000000 2.722828 3.463951 3.396483 2.748849 2.730204 4.338900 5.139210 5.964550 2.616879 1.476155 2.645303 3.086907 3.874548 0.000000 4.438021 6.198748 5.144557 5.226851 1.349953 1.218384 6.373577 3.804094 2.658971 2.666453 1.473252 3.137543 3.865620 3.154466 0.000000 1.755001 2.375525 2.370201 2.363406 3.423902 4.970925 5.449052 6.747613 3.850096 2.485408 3.565995 4.411790 5.009296 1.331140 3.909142 0.000000 5.339269 6.158351 4.540265 4.712994 1.446068 2.714261 4.934259 2.625878 4.470068 4.332912 3.713131 4.229203 5.897399 3.965156 2.409172 4.415624 0.000000 2.720413 1.358172 1.358421 1.345831 4.174057 6.007574 4.756504 7.202457 5.108748 3.880958 4.907059 5.355371 6.342084 2.495711 4.986469 1.500065 4.804487 0.000000 5.475739 5.515212 3.828111 3.844533 2.368601 4.169738 3.692620 3.468708 5.198273 4.875580 4.697698 4.758273 6.704651 4.052601 3.641231 4.289361 1.513613 4.195574 0.000000 6.667479 7.484093 5.954463 5.859303 2.385378 2.970897 5.343317 1.154079 4.862019 5.151969 4.298266 4.333628 6.153339 5.010847 2.981123 5.688558 1.472018 6.126943 2.469490 0.000000 5.858897 5.394831 4.136122 3.381801 2.856582 4.934941 2.435495 3.826585 5.039608 4.871607 4.961925 4.282172 6.518744 3.928331 4.186035 4.362255 2.499943 4.147082 1.396934 3.052206 0.000000 5.697649 5.511398 3.534300 4.119261 3.471515 5.036389 4.174006 4.491439 6.365350 5.815057 5.711488 6.066684 7.873945 4.854573 4.638619 4.721333 2.523886 4.312764 1.390823 3.532734 2.426373 0.000000 6.393264 5.234926 4.136996 3.169836 4.136620 6.270578 1.385005 5.052652 6.103013 5.799166 6.138845 5.312104 7.555400 4.629307 5.479907 4.829808 3.777283 4.185694 2.402403 4.356884 1.388652 2.790585 0.000000 6.271091 5.375869 3.563680 3.958929 4.591838 6.361658 3.644386 5.565784 7.242990 6.623928 6.770603 6.832507 8.757874 5.450555 5.843710 5.176067 3.799690 4.370571 2.402848 4.703537 2.787986 1.398100 2.406448 0.000000 6.598626 5.235901 3.873984 3.499232 4.866629 6.893795 2.366333 5.810473 7.136555 6.622606 6.961063 6.520006 8.623579 5.357128 6.203329 5.228845 4.295117 4.310100 2.782456 5.045852 2.420670 2.423092 1.397385 1.389521 0.000000 7.236958 5.953697 5.633075 3.842980 4.984672 7.091342 1.401990 5.758867 5.781249 5.854565 6.399634 4.634790 6.987528 4.883450 6.139581 5.491218 5.112019 5.102395 4.189853 5.335183 2.796920 5.020981 2.386298 4.788248 3.642099 0.000000 8.340105 7.297122 6.867370 5.172481 5.518833 7.412715 2.406388 5.513030 6.221597 6.593285 6.918775 4.866337 7.324877 5.842998 6.581442 6.617236 5.526477 6.381803 4.786855 5.371487 3.436963 5.732117 3.268297 5.611892 4.530532 1.389756 0.000000 6.534497 5.235572 5.366125 3.323395 4.934310 7.035125 2.409666 6.370185 5.081131 5.079405 5.890850 4.077292 6.167633 4.130614 5.948284 4.790203 5.433632 4.533417 4.687955 5.837793 3.402821 5.575176 3.193682 5.440527 4.387867 1.391072 2.428141 0.000000 8.777712 7.942541 7.733758 5.921498 5.959640 7.662479 3.677813 5.916122 6.008809 6.632489 6.951807 4.555116 6.877306 6.126696 6.819690 7.084041 6.195198 7.070911 5.727186 5.903584 4.428752 6.825772 4.504289 6.856035 5.830897 2.398939 1.395506 2.795078 0.000000 7.092567 6.112119 6.443312 4.406727 5.424463 7.298695 3.678945 6.717601 4.824269 5.137767 5.934223 3.704629 5.635393 4.531134 6.213012 5.424954 6.111728 5.468623 5.643869 6.327836 4.401194 6.693745 4.449456 6.715751 5.719963 2.399011 2.795354 1.394026 2.416606 0.000000 8.211721 7.427662 7.550079 5.605088 5.914707 7.605304 4.172469 6.505859 5.327124 5.954006 6.479490 3.969886 6.028097 5.544109 6.642860 6.558686 6.462437 6.678812 6.103883 6.357175 4.835984 7.249509 4.985007 7.335433 6.332608 2.770662 2.420042 2.419153 1.395420 1.395635 0.000000 2.874554 4.814913 5.068950 4.775307 3.872746 4.437307 7.213583 6.993475 2.204856 1.085089 2.186854 3.523841 2.688191 2.154928 3.466234 2.754167 5.281889 4.219697 5.829567 6.153114 5.877884 6.657123 6.730904 7.436117 7.473812 6.773043 7.566784 5.882504 7.558897 5.881011 6.767816 0.000000 4.239731 6.594839 6.103873 6.149469 3.268773 2.564147 7.902204 5.706194 2.225893 2.233930 1.082403 3.522851 2.664491 3.500550 2.117506 4.245523 4.505048 5.667447 5.609934 5.033075 5.992005 6.537755 7.181268 7.656017 7.944261 7.478578 7.975853 6.937514 7.953782 6.916848 7.440170 2.400721 0.000000 5.410919 5.916784 5.435763 4.326373 2.389962 3.899481 4.568089 4.083425 2.193842 2.829672 2.855611 1.087409 3.496288 2.816766 2.885045 4.050969 3.373738 4.784815 3.731968 3.551949 3.198130 5.056987 4.263859 5.788726 5.469983 3.822677 4.132543 3.475647 4.100951 3.440923 3.766803 3.871196 3.877230 0.000000 5.971598 6.376951 6.465307 5.037827 3.991086 5.185030 5.467764 5.641031 2.142096 3.089077 3.526060 1.092984 2.775345 3.385031 4.165502 4.684598 5.116759 5.513412 5.417219 5.252083 4.711565 6.694531 5.525518 7.288386 6.790160 4.413309 4.652298 3.630353 4.146964 2.962193 3.280205 3.836466 4.346265 1.765029 0.000000 6.515529 7.434764 7.064870 6.015146 3.541896 4.123554 6.117972 4.433175 2.146231 3.493476 3.102177 1.093577 2.761466 4.107790 3.407201 5.418066 4.508943 6.373369 5.217784 4.263215 4.796462 6.579530 5.910846 7.428503 7.151562 5.181067 5.134363 4.808153 4.673109 4.313884 4.235877 4.336077 3.805555 1.763114 1.768795 0.000000 5.210956 7.147553 7.336140 6.812698 4.949379 4.772823 8.574085 7.257960 2.174452 2.697743 2.700045 3.485127 1.092457 4.126368 4.116910 5.063066 6.340569 6.494534 7.208599 6.732373 7.173279 8.273919 8.210391 9.197497 9.175072 7.831800 8.272294 6.971182 7.898251 6.530094 7.033996 2.409565 2.407654 4.343919 3.773415 3.769024 0.000000 6.437219 8.072055 8.033145 7.270473 4.868880 4.628761 8.294285 6.390453 2.157839 3.453464 3.028506 2.788133 1.093841 4.738607 4.089214 5.920740 6.114484 7.233240 7.056657 6.120728 6.892624 8.291321 8.014686 9.249324 9.134297 7.395695 7.543198 6.706630 6.996046 6.089463 6.246237 3.681359 3.008981 3.790081 3.138574 2.568858 1.773538 0.000000 5.907878 7.126493 7.530921 6.497452 5.217076 5.608260 7.830456 7.284973 2.150236 3.054960 3.472428 2.776016 1.094345 4.140513 4.752244 5.275255 6.588437 6.505100 7.218170 6.854449 6.841901 8.398977 7.742857 9.152570 8.865984 6.877506 7.217164 5.915442 6.642679 5.207171 5.624503 3.090319 3.681101 3.787908 2.570734 3.102054 1.772298 1.771489 0.000000 3.695448 3.695342 3.586977 2.350750 2.739209 4.681719 4.170812 5.597740 2.836873 2.212459 3.192083 2.734115 4.171581 1.083369 3.479699 2.059080 3.816668 2.661050 3.660169 4.716972 3.196557 4.589025 3.817669 5.048802 4.724123 3.813773 4.778131 3.072229 5.089413 3.545073 4.558193 3.046669 4.185492 2.237797 2.886953 3.775479 4.664718 4.936458 4.302898 0.000000 5.322239 6.444520 4.645597 5.278891 2.087183 2.584542 5.817126 3.144060 5.072645 4.780506 4.029902 5.081697 6.434844 4.493150 2.641987 4.724891 1.091622 5.134044 2.163856 2.087516 3.414318 2.625090 4.561309 4.017595 4.810851 6.122376 6.582124 6.425954 7.284185 7.142817 7.541879 5.603569 4.626545 4.323469 6.019230 5.343154 6.725516 6.650659 7.221261 4.558141 0.000000 6.040953 5.773683 4.792139 3.737245 2.698894 4.712451 2.702249 3.530461 4.362231 4.476811 4.527862 3.390426 5.774385 3.746160 3.897589 4.489175 2.686716 4.540018 2.152605 2.915456 1.081209 3.402452 2.152263 3.869169 3.403710 2.486976 2.900080 2.966528 3.636041 3.687944 3.975918 5.532830 5.584695 2.314880 3.790663 3.831111 6.534713 6.071943 6.050176 2.907198 3.748166 0.000000 5.759720 5.961076 3.842760 4.871351 3.769095 4.904865 5.257017 4.725533 6.769101 6.156229 5.890385 6.649560 8.240193 5.332033 4.722792 5.090114 2.733829 4.802292 2.151653 3.763381 3.407171 1.083321 3.873780 2.161955 3.405984 6.079726 6.758538 6.581267 7.809968 7.656390 8.212865 6.921355 6.582707 5.705327 7.377459 7.115521 8.533784 8.631868 8.867508 5.257349 2.378544 4.295080 0.000000 6.741939 5.742444 3.894178 4.635090 5.506421 7.139376 4.506429 6.447103 8.196202 7.476468 7.635402 7.867400 9.705308 6.280143 6.695662 5.829840 4.673419 4.900072 3.386298 5.597472 3.871589 2.152693 3.387474 1.083615 2.141594 5.741623 6.581590 6.384609 7.862849 7.698079 8.354487 8.218732 8.465144 6.837704 8.326009 8.479012 10.083312 10.224625 10.115323 5.967023 4.702430 4.952774 2.489233 0.000000 7.273148 5.504992 4.391975 3.915229 5.903270 7.963114 2.562849 6.812690 8.014891 7.463228 7.923901 7.365205 9.474528 6.125246 7.240053 5.906498 5.377984 4.800088 3.865681 6.098094 3.394498 3.411385 2.146536 2.160586 1.083389 3.954936 4.862064 4.711010 6.201534 6.083150 6.719792 8.268787 8.915475 6.339099 7.522652 8.028679 10.033685 10.024133 9.634885 5.461352 5.878128 4.289219 4.310827 2.485311 0.000000 8.994148 7.955971 7.295021 5.793868 5.905420 7.720318 2.621590 5.365015 6.985079 7.356623 7.537229 5.629504 8.141099 6.589513 7.011424 7.300324 5.648095 6.988590 4.841300 5.345279 3.595318 5.670310 3.343931 5.489753 4.446498 2.142908 1.083397 3.401272 2.168041 3.878526 3.410617 8.369740 8.587683 4.820136 5.550917 5.792555 9.084385 8.291777 8.119985 5.554357 6.655328 3.238780 6.674308 6.403744 4.735453 0.000000 5.792414 4.213816 4.566472 2.424786 4.909801 7.070312 2.627865 6.837021 5.104801 4.792026 5.796047 4.386608 6.223998 3.648712 5.930935 4.068896 5.487733 3.644108 4.668667 6.147598 3.538542 5.388833 3.215632 5.178387 4.188323 2.144327 3.400759 1.082216 3.877108 2.164352 3.407859 5.487567 6.815115 3.797176 3.984923 5.275046 6.895569 6.908212 5.981746 2.690920 6.381481 3.343570 6.355767 6.043729 4.459851 4.280821 0.000000 9.724600 9.006547 8.719454 6.969679 6.636330 8.153476 4.551133 6.084441 6.656039 7.432978 7.603464 5.153171 7.423025 7.048316 7.417323 8.058922 6.782310 8.100236 6.417320 6.271836 5.188293 7.535508 5.328156 7.611381 6.625749 3.381561 2.148219 3.879018 1.083942 3.400254 2.154852 8.371597 8.563491 4.780892 4.792337 5.054462 8.481899 7.395683 7.203152 6.040610 7.861518 4.373551 8.486914 8.611948 6.996363 2.496153 4.961020 0.000000 6.854161 5.946012 6.593638 4.554561 5.760098 7.534004 4.552629 7.416139 4.632031 4.892370 5.870346 3.747171 5.238019 4.406376 6.397053 5.293173 6.644202 5.465116 6.283044 6.966789 5.145046 7.320455 5.244846 7.384663 6.450903 3.381481 3.879094 2.146514 3.400053 1.083747 2.154908 5.472818 6.772990 3.739651 2.823349 4.447812 6.066635 5.793758 4.648629 3.571917 7.625247 4.448568 8.232741 8.342182 6.808834 4.962225 2.491506 4.297896 0.000000 8.800802 8.188228 8.428453 6.487954 6.563269 8.056054 5.256272 7.073298 5.525827 6.327800 6.819435 4.202533 5.964776 6.129792 7.124608 7.224356 7.211354 7.485051 7.007467 7.015094 5.798902 8.209301 6.042237 8.369108 7.400377 3.854458 3.401385 3.400314 2.152945 2.153136 1.083805 7.064303 7.696814 4.262074 3.390932 4.312190 6.996890 6.082876 5.444438 5.231187 8.281609 4.870721 9.138288 9.399937 7.802341 4.308538 4.305253 2.482764 2.482913 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:-3.8193,-1.3755,-1.0224;-1.677,-3.0386,-2.419;-1.3844,-3.1276,-.2697;.025,-2.0365,-1.5125;-.9246,.7338,1.493;-2.3272,1.9162,2.7992;3.288,-1.3663,-.4258;1.1331,2.0171,3.8843;-1.7239,2.7437,-.7014;-2.3564,1.4024,-.9396;-2.5341,2.0941,.4324;-.2187,2.8891,-.5924;-2.3926,3.9393,-1.3548;-1.5728,.1613,-1.0966;-1.9441,1.597,1.6875;-2.1002,-1.0583,-1.1771;-.2576,.167,2.6441;-1.2832,-2.305,-1.346;.6455,-.9267,2.1157;.5089,1.2147,3.3379;1.5756,-.5984,1.1264;.5169,-2.2341,2.5725;2.3657,-1.6013,.5803;1.338,-3.2259,2.0279;2.2581,-2.919,1.0329;3.3032,-.094,-1.0145;4.2024,.8564,-.5457;2.4409,.176,-2.0721;4.2346,2.1125,-1.1528;2.4809,1.4343,-2.6708;3.3734,2.4039,-2.2114;-3.2832,1.4073,-1.5039;-3.5109,2.5262,.6079;.2698,2.0478,-.1067;.2071,2.9974,-1.5932;.0222,3.7914,-.0235;-3.4746,3.8081,-1.4298;-2.1936,4.8484,-.7799;-1.9932,4.0806,-2.3638;-.4938,.2298,-1.1648;-.9962,-.2317,3.342;1.6594,.422,.779;-.2151,-2.4783,3.3328;1.2471,-4.2492,2.3726;2.8862,-3.6838,.592;4.8546,.6122,.2843;1.7492,-.5856,-2.4078;4.9304,2.8622,-.794;1.8096,1.6568,-3.4921;3.3973,3.3826,-2.6762; 0.1528968 0.1307691 0.1165937 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= 9.44D-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 -1928.49172272698 -1928.49172273 1 1.921687709199e+03 -1.144601832007e+04 4.136390421203e+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 4.6650 265.78 0.0631 0.000 116 117 0.56240 116 118 -0.37935 -1928.32028879 2 Singlet-A 4.7660 260.14 0.0160 0.000 116 117 0.41517 116 118 0.56113 3 Singlet-A 5.1037 242.93 0.0074 0.000 114 120 0.11682 115 117 -0.44494 115 118 0.46189 115 119 -0.14895 116 120 -0.13848 4 Singlet-A 5.2177 237.62 0.0105 0.000 114 117 -0.21763 115 117 0.50343 115 118 0.32697 115 119 -0.12279 116 120 -0.19452 5 Singlet-A 5.2641 235.53 0.0612 0.000 111 117 -0.17329 113 117 0.21230 114 117 0.54419 115 117 0.19832 115 118 0.13646 6 Singlet-A 5.2767 234.96 0.0027 0.000 115 118 0.24247 116 119 -0.44344 116 120 0.45997 116 122 -0.10377 7 Singlet-A 5.3244 232.86 0.0168 0.000 115 118 0.20105 115 119 0.11322 116 119 0.51626 116 120 0.36960 8 Singlet-A 5.3976 229.70 0.0329 0.000 111 117 -0.11758 114 117 -0.15425 114 118 0.56577 115 119 0.15462 116 121 0.22644 116 122 -0.11866 9 Singlet-A 5.4132 229.04 0.0490 0.000 113 117 0.60245 114 117 -0.25459 114 118 -0.17148 10 Singlet-A 5.4585 227.14 0.0153 0.000 112 117 0.13280 113 118 -0.27058 113 120 0.13357 114 117 0.12549 114 119 0.10215 114 120 -0.22396 115 118 0.19886 115 119 0.36051 115 120 0.15124 116 119 -0.10101 116 120 -0.22153 PT83297.600S 2024-10-10T14:07:44.000 -101.57352 -24.72977 -24.72451 -24.72362 -19.19280 -19.17191 -19.13259 -14.33592 -10.44833 -10.32656 -10.29135 -10.25697 -10.24940 -10.23983 -10.23560 -10.21299 -10.20923 -10.20562 -10.20393 -10.20314 -10.18501 -10.18379 -10.18211 -10.18203 -10.18164 -10.18116 -10.18075 -10.18016 -10.17746 -10.16005 -10.15855 -9.48804 -7.25273 -7.24282 -7.24247 -1.33256 -1.24680 -1.24037 -1.13502 -1.08645 -1.04484 -0.93541 -0.91085 -0.89147 -0.87970 -0.86342 -0.81704 -0.79631 -0.76999 -0.75802 -0.75392 -0.74831 -0.73730 -0.72579 -0.69423 -0.67782 -0.64775 -0.64298 -0.62421 -0.62129 -0.61499 -0.61085 -0.60745 -0.59101 -0.56077 -0.55713 -0.55050 -0.54730 -0.51790 -0.50935 -0.50707 -0.49459 -0.49021 -0.48735 -0.48294 -0.48013 -0.47722 -0.46814 -0.46004 -0.45341 -0.45287 -0.44870 -0.44529 -0.44225 -0.43846 -0.43046 -0.42907 -0.42411 -0.42189 -0.41524 -0.40806 -0.40180 -0.39813 -0.39233 -0.38636 -0.38340 -0.38259 -0.37809 -0.37310 -0.37127 -0.36717 -0.36166 -0.35665 -0.35052 -0.34745 -0.33837 -0.33723 -0.33687 -0.32880 -0.30830 -0.28931 -0.27119 -0.26772 -0.26430 -0.25796 -0.24286 -0.04837 -0.04442 -0.02173 -0.02012 -0.01842 -0.01620 -0.00573 0.00171 0.00288 0.01097 0.01558 0.01697 0.01982 0.02804 0.03246 0.03326 0.03562 0.03732 0.04530 0.04992 0.05053 0.05156 0.05625 0.06005 0.06071 0.06673 0.07028 0.07149 0.07660 0.07996 0.08101 0.08361 0.08973 0.09014 0.09377 0.10005 0.10170 0.10332 0.10487 0.10654 0.11087 0.11522 0.11641 0.11998 0.12156 0.12308 0.12549 0.12928 0.13166 0.13591 0.13624 0.13874 0.14029 0.14154 0.14320 0.14511 0.14810 0.15275 0.15645 0.15809 0.15883 0.16169 0.16375 0.16612 0.16747 0.17117 0.17565 0.17729 0.17888 0.18136 0.18378 0.18500 0.18851 0.18959 0.19211 0.19378 0.19784 0.19918 0.20210 0.20242 0.20590 0.20857 0.21101 0.21193 0.21323 0.21462 0.21722 0.21842 0.21966 0.22299 0.22656 0.22892 0.23067 0.23194 0.23334 0.23536 0.23617 0.23811 0.24247 0.24469 0.24574 0.24738 0.24830 0.25207 0.25276 0.25507 0.25618 0.25995 0.26283 0.26425 0.26614 0.26749 0.26928 0.27173 0.27296 0.27525 0.28089 0.28114 0.28361 0.28612 0.29148 0.29351 0.29544 0.29827 0.29945 0.30222 0.30867 0.31041 0.31198 0.31467 0.31842 0.32317 0.32415 0.32672 0.33181 0.33382 0.33632 0.33936 0.34465 0.34791 0.34914 0.35194 0.35376 0.35595 0.36149 0.36723 0.36796 0.37063 0.37379 0.37781 0.38118 0.38567 0.38921 0.39109 0.39317 0.39801 0.40112 0.40675 0.40872 0.41166 0.41707 0.42104 0.42899 0.43658 0.43840 0.44209 0.44503 0.45165 0.45649 0.46208 0.46831 0.47202 0.47950 0.48338 0.48784 0.49261 0.49786 0.50348 0.50744 0.51199 0.51691 0.52365 0.53214 0.53885 0.54453 0.55258 0.55499 0.56222 0.56480 0.56676 0.57374 0.57570 0.58256 0.58499 0.58895 0.59125 0.59629 0.60436 0.60740 0.61515 0.61964 0.62134 0.62600 0.62984 0.63766 0.64256 0.64352 0.64893 0.65346 0.65625 0.65749 0.66194 0.66834 0.66989 0.67661 0.68055 0.68256 0.68497 0.68910 0.69055 0.69258 0.70080 0.70245 0.70528 0.70883 0.71077 0.71618 0.71729 0.72027 0.72318 0.72772 0.73251 0.73775 0.74403 0.74453 0.75168 0.75326 0.75746 0.76205 0.76890 0.77024 0.77444 0.78307 0.78578 0.78956 0.79087 0.79708 0.79960 0.80508 0.81079 0.81267 0.82041 0.82356 0.82999 0.83446 0.83961 0.84273 0.84789 0.85013 0.85632 0.86025 0.86963 0.87233 0.87974 0.88079 0.89152 0.89275 0.89762 0.90353 0.91361 0.91737 0.92011 0.92143 0.92914 0.94021 0.94501 0.95713 0.95899 0.96992 0.96996 0.97856 0.98515 0.99329 0.99495 1.00091 1.01052 1.02001 1.02521 1.02969 1.03468 1.04109 1.04595 1.05115 1.06289 1.06616 1.07331 1.07625 1.08075 1.08770 1.09438 1.10575 1.10959 1.11556 1.12287 1.13363 1.14603 1.14769 1.15769 1.16848 1.17778 1.18518 1.18906 1.19682 1.20909 1.21395 1.21764 1.23324 1.23907 1.25681 1.25944 1.26943 1.27834 1.29050 1.30436 1.31365 1.31644 1.32463 1.33784 1.34991 1.36961 1.37292 1.37889 1.38492 1.38832 1.39663 1.40857 1.41575 1.43057 1.43359 1.44518 1.44735 1.45372 1.46658 1.47513 1.47809 1.48300 1.48999 1.49301 1.49883 1.51265 1.51759 1.52244 1.52283 1.52866 1.53444 1.54061 1.54547 1.55008 1.55366 1.56006 1.56904 1.57256 1.57573 1.58080 1.58489 1.58869 1.59200 1.60357 1.60454 1.61053 1.61737 1.62301 1.62324 1.63993 1.65090 1.65478 1.65916 1.66246 1.66914 1.67562 1.68269 1.68348 1.68620 1.69370 1.69992 1.70759 1.71514 1.71691 1.72897 1.73488 1.73729 1.75175 1.76040 1.76166 1.76489 1.77085 1.78124 1.79070 1.79628 1.80024 1.81049 1.81534 1.82549 1.83069 1.84063 1.84630 1.85453 1.85976 1.87697 1.87721 1.88826 1.89425 1.89908 1.90629 1.90984 1.92631 1.92738 1.93083 1.93701 1.94230 1.94637 1.95787 1.96560 1.96866 1.97864 1.98367 1.98920 1.99935 2.00195 2.00815 2.01449 2.02255 2.02546 2.03422 2.04038 2.04574 2.05129 2.05746 2.06677 2.07997 2.08563 2.08873 2.10173 2.10588 2.11295 2.11599 2.11917 2.12598 2.13261 2.14747 2.15334 2.16878 2.18550 2.19733 2.20020 2.21893 2.23389 2.23752 2.24619 2.26552 2.27335 2.29055 2.29938 2.30720 2.32566 2.33737 2.34197 2.35617 2.36516 2.39201 2.41461 2.41981 2.42720 2.43431 2.44703 2.45336 2.46433 2.47504 2.48528 2.48926 2.49853 2.51003 2.51667 2.53001 2.53686 2.55797 2.56541 2.58097 2.58885 2.61757 2.62261 2.63180 2.65375 2.65835 2.66437 2.67062 2.68068 2.69268 2.71660 2.71992 2.72974 2.73936 2.74614 2.75315 2.75532 2.76820 2.77112 2.77416 2.78207 2.78339 2.79024 2.79129 2.79894 2.80489 2.81094 2.81476 2.82188 2.82235 2.82820 2.83498 2.84512 2.84705 2.85474 2.85740 2.87540 2.88665 2.89226 2.89632 2.90240 2.90543 2.91165 2.92598 2.93409 2.94028 2.94113 2.95363 2.96143 2.97102 2.98144 2.98245 2.98493 3.00064 3.01599 3.03528 3.03722 3.04867 3.07367 3.07970 3.09530 3.11086 3.11784 3.12439 3.13250 3.14503 3.14861 3.16452 3.16594 3.18470 3.19300 3.20305 3.22453 3.23763 3.25506 3.26863 3.29494 3.32971 3.33607 3.34859 3.35525 3.38078 3.38443 3.40855 3.43380 3.44551 3.44970 3.53523 3.54568 3.55270 3.56396 3.58394 3.60578 3.63633 3.64104 3.66947 3.67838 3.69757 3.70575 3.71734 3.73952 3.74010 3.74408 3.76452 3.77253 3.78454 3.80004 3.81184 3.83209 3.85268 3.86704 3.89039 3.90243 3.92038 3.95468 3.99373 4.00736 4.01477 4.02525 4.03606 4.03780 4.09950 4.10215 4.11274 4.13837 4.15478 4.15817 4.16192 4.17618 4.18382 4.19477 4.19866 4.26085 4.31425 4.37676 4.55662 4.57841 4.65508 4.70936 4.84020 4.85652 4.92291 4.96677 5.10332 5.14299 5.17058 5.23530 5.45074 5.47105 5.65191 5.87692 5.88567 6.33117 6.37921 6.38937 6.41345 6.43605 6.47197 6.50195 6.73126 6.81793 9.81875 23.52041 23.61806 23.64543 23.68072 23.79531 23.81129 23.87866 23.88449 23.94987 23.95829 23.96764 23.97976 23.99090 24.00663 24.02919 24.07788 24.08245 24.09379 24.10084 24.18451 24.19700 24.22438 24.34639 25.92954 26.21918 26.73722 35.86978 49.94340 49.99003 50.01288 66.75917 66.78305 66.83211 215.81931 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 0.444068 -0.075965 -0.038002 -0.052683 0.167766 -0.328224 -0.093108 -0.325139 -0.158372 -0.030610 -0.212710 -0.799592 -0.165091 -0.077915 -0.066265 -0.091648 0.273871 -0.122195 0.589078 -0.365148 -0.084978 -0.503373 -0.509046 -0.050954 -0.016130 -0.259175 -0.173504 0.107755 -0.155292 -0.098871 -0.208589 0.212012 0.212586 0.136800 0.180711 0.171995 0.163790 0.173032 0.170353 0.209909 0.260331 0.232699 0.162948 0.172803 0.166919 0.166455 0.181984 0.169971 0.170298 0.164445 -0.00000 -0.8949 1.7181 -5.3266 5.6680 -191.3020 -184.4627 -205.7902 -3.8355 2.1429 -36.6650 2.5496 9.3889 -11.9386 -3.8355 2.1429 -36.6650 -54.6045 -43.6060 -122.4363 10.4050 30.1049 -23.5709 -30.9495 -91.6480 -46.3732 9.5246 -6256.4191 -4649.1688 -4178.5959 138.0283 189.4908 -54.2872 -207.5821 -62.1427 -337.6184 -1783.1499 -1906.2203 -1578.1854 -105.0875 -21.3323 25.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronic spectrum CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4917227 RMSD=4.600e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.6668243684 1.882574099 3.6473787283 0 -1.2888810068 -1.0990872855 3.818265512 0 0.765048204 -0.8176596296 3.1738677231 0 -0.7166543104 -1.5747678115 1.7764555664 0 1.073995153 1.5648013595 -0.3556552661 0 1.8146033913 3.6737591918 -0.630447259 0 0.2121980819 -3.3934390902 -1.0708588414 0 2.9515363071 1.3681413213 -3.1903477123 0 -1.72165191 2.7918762642 -0.7709738042 0 -1.5009465519 2.4229364364 0.6681071714 0 -0.4699837282 3.3226971938 -0.0530576024 0 -1.6022401916 1.7546230475 -1.8702671554 0 -2.7840631384 3.8387039106 -1.0519218507 0 -1.1747924578 1.0511092348 1.1048546532 0 0.9053054909 2.9040307073 -0.3751902335 0 -0.8446426244 0.7144906095 2.3496926697 0 2.380130063 1.0191479355 -0.6512668159 0 -0.5261615894 -0.6892640999 2.771873865 0 2.3125851749 -0.453599536 -0.3085195669 0 2.6947866781 1.2306557908 -2.0736218384 0 1.3146898669 -1.2281144332 -0.9049715969 0 3.1941545042 -1.0075080016 0.6136569593 0 1.1933707813 -2.5654671323 -0.5512427947 0 3.0718218793 -2.3617068678 0.9390243396 0 2.0756101896 -3.1426573449 0.3659213939 0 -0.7854473652 -2.8076214428 -1.8627529316 0 -0.6408100338 -2.8134328533 -3.2449498306 0 -1.9085947729 -2.2633136104 -1.2484635397 0 -1.6491982552 -2.2548777531 -4.0314657837 0 -2.9095730278 -1.7073297927 -2.0435942237 0 -2.7807633081 -1.6990955794 -3.4332479224 0 -2.0725022809 2.9882556057 1.3969120009 0 -0.5027431189 4.3700985793 0.2180027021 0 -0.8295840165 1.0109126163 -1.6903889296 0 -2.5564616843 1.2330537329 -1.9799983544 0 -1.3771409755 2.2499627776 -2.8188868683 0 -2.8573979207 4.5694376656 -0.2431500293 0 -2.5577216098 4.3716270316 -1.9799578706 0 -3.7588375185 3.354726229 -1.1666883765 0 -1.2133617655 0.2484850776 0.3782223832 0 3.1392754891 1.5301164773 -0.0560801505 0 0.6344043684 -0.7807137529 -1.6163478544 0 3.9575045122 -0.3943449649 1.0772432953 0 3.7503127367 -2.8060876211 1.6576324772 0 1.9614843574 -4.188379508 0.6250961824 0 0.2508543849 -3.2407984231 -3.6877161971 0 -1.9858037433 -2.2704234531 -0.1690283837 0 -1.5460289515 -2.2519981723 -5.1104833846 0 -3.7863271664 -1.2758605948 -1.5749311009 0 -3.5588715307 -1.2608626138 -4.0473585815 Gaussian 16 10-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:-.6668,1.8826,3.6474;-1.2889,-1.0991,3.8183;.765,-.8177,3.1739;-.7167,-1.5748,1.7765;1.074,1.5648,-.3557;1.8146,3.6738,-.6304;.2122,-3.3934,-1.0709;2.9515,1.3681,-3.1903;-1.7217,2.7919,-.771;-1.5009,2.4229,.6681;-.47,3.3227,-.0531;-1.6022,1.7546,-1.8703;-2.7841,3.8387,-1.0519;-1.1748,1.0511,1.1049;.9053,2.904,-.3752;-.8446,.7145,2.3497;2.3801,1.0191,-.6513;-.5262,-.6893,2.7719;2.3126,-.4536,-.3085;2.6948,1.2307,-2.0736;1.3147,-1.2281,-.905;3.1942,-1.0075,.6137;1.1934,-2.5655,-.5512;3.0718,-2.3617,.939;2.0756,-3.1427,.3659;-.7854,-2.8076,-1.8628;-.6408,-2.8134,-3.2449;-1.9086,-2.2633,-1.2485;-1.6492,-2.2549,-4.0315;-2.9096,-1.7073,-2.0436;-2.7808,-1.6991,-3.4332;-2.0725,2.9883,1.3969;-.5027,4.3701,.218;-.8296,1.0109,-1.6904;-2.5565,1.2331,-1.98;-1.3771,2.25,-2.8189;-2.8574,4.5694,-.2432;-2.5577,4.3716,-1.98;-3.7588,3.3547,-1.1667;-1.2134,.2485,.3782;3.1393,1.5301,-.0561;.6344,-.7807,-1.6163;3.9575,-.3943,1.0772;3.7503,-2.8061,1.6576;1.9615,-4.1884,.6251;.2509,-3.2408,-3.6877;-1.9858,-2.2704,-.169;-1.546,-2.252,-5.1105;-3.7863,-1.2759,-1.5749;-3.5589,-1.2609,-4.0474; 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 CONF168 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 3459.4965282794 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 -0.0665902597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.050649 0.000000 3.092852 2.170962 0.000000 3.931418 2.173178 2.172882 0.000000 4.376724 5.486447 4.269555 4.196334 0.000000 5.259812 7.225145 5.978898 6.304560 2.252047 0.000000 7.132374 5.605428 4.995797 3.503931 5.083145 7.259956 0.000000 7.753172 8.555058 7.075429 6.839991 3.405777 3.627889 5.888026 0.000000 4.632638 6.032247 5.896965 5.154318 3.081208 3.647268 6.487514 5.451521 0.000000 3.140670 4.730023 4.681349 4.221989 2.900829 3.774079 6.307860 5.985388 1.501926 0.000000 3.975667 5.933794 5.392671 5.233845 2.359160 2.382428 6.826989 5.036832 1.537481 1.546781 0.000000 5.597838 6.371912 6.137099 5.016741 3.080960 4.110360 5.516682 4.756980 1.516113 2.626832 2.653886 0.000000 5.512946 7.094792 7.220472 6.448223 4.532111 4.620885 7.828271 6.601034 1.517728 2.570853 2.572733 2.531756 0.000000 2.722828 3.463951 3.396483 2.748849 2.730204 4.338900 5.139210 5.964550 2.616879 1.476155 2.645303 3.086907 3.874548 0.000000 4.438021 6.198748 5.144557 5.226851 1.349953 1.218384 6.373577 3.804094 2.658971 2.666453 1.473252 3.137543 3.865620 3.154466 0.000000 1.755001 2.375525 2.370201 2.363406 3.423902 4.970925 5.449052 6.747613 3.850096 2.485408 3.565995 4.411790 5.009296 1.331140 3.909142 0.000000 5.339269 6.158351 4.540265 4.712994 1.446068 2.714261 4.934259 2.625878 4.470068 4.332912 3.713131 4.229203 5.897399 3.965156 2.409172 4.415624 0.000000 2.720413 1.358172 1.358421 1.345831 4.174057 6.007574 4.756504 7.202457 5.108748 3.880958 4.907059 5.355371 6.342084 2.495711 4.986469 1.500065 4.804487 0.000000 5.475739 5.515212 3.828111 3.844533 2.368601 4.169738 3.692620 3.468708 5.198273 4.875580 4.697698 4.758273 6.704651 4.052601 3.641231 4.289361 1.513613 4.195574 0.000000 6.667479 7.484093 5.954463 5.859303 2.385378 2.970897 5.343317 1.154079 4.862019 5.151969 4.298266 4.333628 6.153339 5.010847 2.981123 5.688558 1.472018 6.126943 2.469490 0.000000 5.858897 5.394831 4.136122 3.381801 2.856582 4.934941 2.435495 3.826585 5.039608 4.871607 4.961925 4.282172 6.518744 3.928331 4.186035 4.362255 2.499943 4.147082 1.396934 3.052206 0.000000 5.697649 5.511398 3.534300 4.119261 3.471515 5.036389 4.174006 4.491439 6.365350 5.815057 5.711488 6.066684 7.873945 4.854573 4.638619 4.721333 2.523886 4.312764 1.390823 3.532734 2.426373 0.000000 6.393264 5.234926 4.136996 3.169836 4.136620 6.270578 1.385005 5.052652 6.103013 5.799166 6.138845 5.312104 7.555400 4.629307 5.479907 4.829808 3.777283 4.185694 2.402403 4.356884 1.388652 2.790585 0.000000 6.271091 5.375869 3.563680 3.958929 4.591838 6.361658 3.644386 5.565784 7.242990 6.623928 6.770603 6.832507 8.757874 5.450555 5.843710 5.176067 3.799690 4.370571 2.402848 4.703537 2.787986 1.398100 2.406448 0.000000 6.598626 5.235901 3.873984 3.499232 4.866629 6.893795 2.366333 5.810473 7.136555 6.622606 6.961063 6.520006 8.623579 5.357128 6.203329 5.228845 4.295117 4.310100 2.782456 5.045852 2.420670 2.423092 1.397385 1.389521 0.000000 7.236958 5.953697 5.633075 3.842980 4.984672 7.091342 1.401990 5.758867 5.781249 5.854565 6.399634 4.634790 6.987528 4.883450 6.139581 5.491218 5.112019 5.102395 4.189853 5.335183 2.796920 5.020981 2.386298 4.788248 3.642099 0.000000 8.340105 7.297122 6.867370 5.172481 5.518833 7.412715 2.406388 5.513030 6.221597 6.593285 6.918775 4.866337 7.324877 5.842998 6.581442 6.617236 5.526477 6.381803 4.786855 5.371487 3.436963 5.732117 3.268297 5.611892 4.530532 1.389756 0.000000 6.534497 5.235572 5.366125 3.323395 4.934310 7.035125 2.409666 6.370185 5.081131 5.079405 5.890850 4.077292 6.167633 4.130614 5.948284 4.790203 5.433632 4.533417 4.687955 5.837793 3.402821 5.575176 3.193682 5.440527 4.387867 1.391072 2.428141 0.000000 8.777712 7.942541 7.733758 5.921498 5.959640 7.662479 3.677813 5.916122 6.008809 6.632489 6.951807 4.555116 6.877306 6.126696 6.819690 7.084041 6.195198 7.070911 5.727186 5.903584 4.428752 6.825772 4.504289 6.856035 5.830897 2.398939 1.395506 2.795078 0.000000 7.092567 6.112119 6.443312 4.406727 5.424463 7.298695 3.678945 6.717601 4.824269 5.137767 5.934223 3.704629 5.635393 4.531134 6.213012 5.424954 6.111728 5.468623 5.643869 6.327836 4.401194 6.693745 4.449456 6.715751 5.719963 2.399011 2.795354 1.394026 2.416606 0.000000 8.211721 7.427662 7.550079 5.605088 5.914707 7.605304 4.172469 6.505859 5.327124 5.954006 6.479490 3.969886 6.028097 5.544109 6.642860 6.558686 6.462437 6.678812 6.103883 6.357175 4.835984 7.249509 4.985007 7.335433 6.332608 2.770662 2.420042 2.419153 1.395420 1.395635 0.000000 2.874554 4.814913 5.068950 4.775307 3.872746 4.437307 7.213583 6.993475 2.204856 1.085089 2.186854 3.523841 2.688191 2.154928 3.466234 2.754167 5.281889 4.219697 5.829567 6.153114 5.877884 6.657123 6.730904 7.436117 7.473812 6.773043 7.566784 5.882504 7.558897 5.881011 6.767816 0.000000 4.239731 6.594839 6.103873 6.149469 3.268773 2.564147 7.902204 5.706194 2.225893 2.233930 1.082403 3.522851 2.664491 3.500550 2.117506 4.245523 4.505048 5.667447 5.609934 5.033075 5.992005 6.537755 7.181268 7.656017 7.944261 7.478578 7.975853 6.937514 7.953782 6.916848 7.440170 2.400721 0.000000 5.410919 5.916784 5.435763 4.326373 2.389962 3.899481 4.568089 4.083425 2.193842 2.829672 2.855611 1.087409 3.496288 2.816766 2.885045 4.050969 3.373738 4.784815 3.731968 3.551949 3.198130 5.056987 4.263859 5.788726 5.469983 3.822677 4.132543 3.475647 4.100951 3.440923 3.766803 3.871196 3.877230 0.000000 5.971598 6.376951 6.465307 5.037827 3.991086 5.185030 5.467764 5.641031 2.142096 3.089077 3.526060 1.092984 2.775345 3.385031 4.165502 4.684598 5.116759 5.513412 5.417219 5.252083 4.711565 6.694531 5.525518 7.288386 6.790160 4.413309 4.652298 3.630353 4.146964 2.962193 3.280205 3.836466 4.346265 1.765029 0.000000 6.515529 7.434764 7.064870 6.015146 3.541896 4.123554 6.117972 4.433175 2.146231 3.493476 3.102177 1.093577 2.761466 4.107790 3.407201 5.418066 4.508943 6.373369 5.217784 4.263215 4.796462 6.579530 5.910846 7.428503 7.151562 5.181067 5.134363 4.808153 4.673109 4.313884 4.235877 4.336077 3.805555 1.763114 1.768795 0.000000 5.210956 7.147553 7.336140 6.812698 4.949379 4.772823 8.574085 7.257960 2.174452 2.697743 2.700045 3.485127 1.092457 4.126368 4.116910 5.063066 6.340569 6.494534 7.208599 6.732373 7.173279 8.273919 8.210391 9.197497 9.175072 7.831800 8.272294 6.971182 7.898251 6.530094 7.033996 2.409565 2.407654 4.343919 3.773415 3.769024 0.000000 6.437219 8.072055 8.033145 7.270473 4.868880 4.628761 8.294285 6.390453 2.157839 3.453464 3.028506 2.788133 1.093841 4.738607 4.089214 5.920740 6.114484 7.233240 7.056657 6.120728 6.892624 8.291321 8.014686 9.249324 9.134297 7.395695 7.543198 6.706630 6.996046 6.089463 6.246237 3.681359 3.008981 3.790081 3.138574 2.568858 1.773538 0.000000 5.907878 7.126493 7.530921 6.497452 5.217076 5.608260 7.830456 7.284973 2.150236 3.054960 3.472428 2.776016 1.094345 4.140513 4.752244 5.275255 6.588437 6.505100 7.218170 6.854449 6.841901 8.398977 7.742857 9.152570 8.865984 6.877506 7.217164 5.915442 6.642679 5.207171 5.624503 3.090319 3.681101 3.787908 2.570734 3.102054 1.772298 1.771489 0.000000 3.695448 3.695342 3.586977 2.350750 2.739209 4.681719 4.170812 5.597740 2.836873 2.212459 3.192083 2.734115 4.171581 1.083369 3.479699 2.059080 3.816668 2.661050 3.660169 4.716972 3.196557 4.589025 3.817669 5.048802 4.724123 3.813773 4.778131 3.072229 5.089413 3.545073 4.558193 3.046669 4.185492 2.237797 2.886953 3.775479 4.664718 4.936458 4.302898 0.000000 5.322239 6.444520 4.645597 5.278891 2.087183 2.584542 5.817126 3.144060 5.072645 4.780506 4.029902 5.081697 6.434844 4.493150 2.641987 4.724891 1.091622 5.134044 2.163856 2.087516 3.414318 2.625090 4.561309 4.017595 4.810851 6.122376 6.582124 6.425954 7.284185 7.142817 7.541879 5.603569 4.626545 4.323469 6.019230 5.343154 6.725516 6.650659 7.221261 4.558141 0.000000 6.040953 5.773683 4.792139 3.737245 2.698894 4.712451 2.702249 3.530461 4.362231 4.476811 4.527862 3.390426 5.774385 3.746160 3.897589 4.489175 2.686716 4.540018 2.152605 2.915456 1.081209 3.402452 2.152263 3.869169 3.403710 2.486976 2.900080 2.966528 3.636041 3.687944 3.975918 5.532830 5.584695 2.314880 3.790663 3.831111 6.534713 6.071943 6.050176 2.907198 3.748166 0.000000 5.759720 5.961076 3.842760 4.871351 3.769095 4.904865 5.257017 4.725533 6.769101 6.156229 5.890385 6.649560 8.240193 5.332033 4.722792 5.090114 2.733829 4.802292 2.151653 3.763381 3.407171 1.083321 3.873780 2.161955 3.405984 6.079726 6.758538 6.581267 7.809968 7.656390 8.212865 6.921355 6.582707 5.705327 7.377459 7.115521 8.533784 8.631868 8.867508 5.257349 2.378544 4.295080 0.000000 6.741939 5.742444 3.894178 4.635090 5.506421 7.139376 4.506429 6.447103 8.196202 7.476468 7.635402 7.867400 9.705308 6.280143 6.695662 5.829840 4.673419 4.900072 3.386298 5.597472 3.871589 2.152693 3.387474 1.083615 2.141594 5.741623 6.581590 6.384609 7.862849 7.698079 8.354487 8.218732 8.465144 6.837704 8.326009 8.479012 10.083312 10.224625 10.115323 5.967023 4.702430 4.952774 2.489233 0.000000 7.273148 5.504992 4.391975 3.915229 5.903270 7.963114 2.562849 6.812690 8.014891 7.463228 7.923901 7.365205 9.474528 6.125246 7.240053 5.906498 5.377984 4.800088 3.865681 6.098094 3.394498 3.411385 2.146536 2.160586 1.083389 3.954936 4.862064 4.711010 6.201534 6.083150 6.719792 8.268787 8.915475 6.339099 7.522652 8.028679 10.033685 10.024133 9.634885 5.461352 5.878128 4.289219 4.310827 2.485311 0.000000 8.994148 7.955971 7.295021 5.793868 5.905420 7.720318 2.621590 5.365015 6.985079 7.356623 7.537229 5.629504 8.141099 6.589513 7.011424 7.300324 5.648095 6.988590 4.841300 5.345279 3.595318 5.670310 3.343931 5.489753 4.446498 2.142908 1.083397 3.401272 2.168041 3.878526 3.410617 8.369740 8.587683 4.820136 5.550917 5.792555 9.084385 8.291777 8.119985 5.554357 6.655328 3.238780 6.674308 6.403744 4.735453 0.000000 5.792414 4.213816 4.566472 2.424786 4.909801 7.070312 2.627865 6.837021 5.104801 4.792026 5.796047 4.386608 6.223998 3.648712 5.930935 4.068896 5.487733 3.644108 4.668667 6.147598 3.538542 5.388833 3.215632 5.178387 4.188323 2.144327 3.400759 1.082216 3.877108 2.164352 3.407859 5.487567 6.815115 3.797176 3.984923 5.275046 6.895569 6.908212 5.981746 2.690920 6.381481 3.343570 6.355767 6.043729 4.459851 4.280821 0.000000 9.724600 9.006547 8.719454 6.969679 6.636330 8.153476 4.551133 6.084441 6.656039 7.432978 7.603464 5.153171 7.423025 7.048316 7.417323 8.058922 6.782310 8.100236 6.417320 6.271836 5.188293 7.535508 5.328156 7.611381 6.625749 3.381561 2.148219 3.879018 1.083942 3.400254 2.154852 8.371597 8.563491 4.780892 4.792337 5.054462 8.481899 7.395683 7.203152 6.040610 7.861518 4.373551 8.486914 8.611948 6.996363 2.496153 4.961020 0.000000 6.854161 5.946012 6.593638 4.554561 5.760098 7.534004 4.552629 7.416139 4.632031 4.892370 5.870346 3.747171 5.238019 4.406376 6.397053 5.293173 6.644202 5.465116 6.283044 6.966789 5.145046 7.320455 5.244846 7.384663 6.450903 3.381481 3.879094 2.146514 3.400053 1.083747 2.154908 5.472818 6.772990 3.739651 2.823349 4.447812 6.066635 5.793758 4.648629 3.571917 7.625247 4.448568 8.232741 8.342182 6.808834 4.962225 2.491506 4.297896 0.000000 8.800802 8.188228 8.428453 6.487954 6.563269 8.056054 5.256272 7.073298 5.525827 6.327800 6.819435 4.202533 5.964776 6.129792 7.124608 7.224356 7.211354 7.485051 7.007467 7.015094 5.798902 8.209301 6.042237 8.369108 7.400377 3.854458 3.401385 3.400314 2.152945 2.153136 1.083805 7.064303 7.696814 4.262074 3.390932 4.312190 6.996890 6.082876 5.444438 5.231187 8.281609 4.870721 9.138288 9.399937 7.802341 4.308538 4.305253 2.482764 2.482913 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:-3.8193,-1.3755,-1.0224;-1.677,-3.0386,-2.419;-1.3844,-3.1276,-.2697;.025,-2.0365,-1.5125;-.9246,.7338,1.493;-2.3272,1.9162,2.7992;3.288,-1.3663,-.4258;1.1331,2.0171,3.8843;-1.7239,2.7437,-.7014;-2.3564,1.4024,-.9396;-2.5341,2.0941,.4324;-.2187,2.8891,-.5924;-2.3926,3.9393,-1.3548;-1.5728,.1613,-1.0966;-1.9441,1.597,1.6875;-2.1002,-1.0583,-1.1771;-.2576,.167,2.6441;-1.2832,-2.305,-1.346;.6455,-.9267,2.1157;.5089,1.2147,3.3379;1.5756,-.5984,1.1264;.5169,-2.2341,2.5725;2.3657,-1.6013,.5803;1.338,-3.2259,2.0279;2.2581,-2.919,1.0329;3.3032,-.094,-1.0145;4.2024,.8564,-.5457;2.4409,.176,-2.0721;4.2346,2.1125,-1.1528;2.4809,1.4343,-2.6708;3.3734,2.4039,-2.2114;-3.2832,1.4073,-1.5039;-3.5109,2.5262,.6079;.2698,2.0478,-.1067;.2071,2.9974,-1.5932;.0222,3.7914,-.0235;-3.4746,3.8081,-1.4298;-2.1936,4.8484,-.7799;-1.9932,4.0806,-2.3638;-.4938,.2298,-1.1648;-.9962,-.2317,3.342;1.6594,.422,.779;-.2151,-2.4783,3.3328;1.2471,-4.2492,2.3726;2.8862,-3.6838,.592;4.8546,.6122,.2843;1.7492,-.5856,-2.4078;4.9304,2.8622,-.794;1.8096,1.6568,-3.4921;3.3973,3.3826,-2.6762; 0.1528968 0.1307691 0.1165937 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= 7.85D-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 -1928.49700894462 -1928.54596725578 -0.048958311162 -1928.59503678477 -0.049069528984 -1928.59578592702 -0.000749142252 -1928.59586969482 -0.000083767805 -1928.59587541881 -0.000005723989 -1928.59587687718 -0.000001458365 -1928.59587698134 -0.000000104160 -1928.59587700280 -0.000000021458 -1928.59587700333 -0.000000000531 -1928.59587700364 -0.000000000314 -1928.59587700328 0.000000000357 -1928.59587700 12 1.921217285266e+03 -1.144619769977e+04 4.136936070560e+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. PT75047.900S 2024-10-10T20:31:48.000 -101.57109 -24.72737 -24.72225 -24.72135 -19.19168 -19.17118 -19.13072 -14.33361 -10.44293 -10.32283 -10.28895 -10.25379 -10.24730 -10.23772 -10.23385 -10.21045 -10.20783 -10.20375 -10.20209 -10.20119 -10.18342 -10.18185 -10.18032 -10.18024 -10.18011 -10.17958 -10.17896 -10.17834 -10.17584 -10.15880 -10.15719 -9.48565 -7.24960 -7.24084 -7.24046 -1.32643 -1.24201 -1.23572 -1.13095 -1.08307 -1.04088 -0.93143 -0.90752 -0.88860 -0.87738 -0.86131 -0.81453 -0.79347 -0.76779 -0.75635 -0.75202 -0.74595 -0.73520 -0.72377 -0.69336 -0.67541 -0.64539 -0.63995 -0.62218 -0.61963 -0.61170 -0.60714 -0.60482 -0.58916 -0.55865 -0.55544 -0.54852 -0.54544 -0.51635 -0.50758 -0.50551 -0.49317 -0.48808 -0.48532 -0.48128 -0.47847 -0.47579 -0.46640 -0.45852 -0.45182 -0.45130 -0.44720 -0.44387 -0.44070 -0.43681 -0.42910 -0.42775 -0.42219 -0.42079 -0.41424 -0.40723 -0.40077 -0.39693 -0.39135 -0.38545 -0.38261 -0.38140 -0.37690 -0.37188 -0.37049 -0.36605 -0.36067 -0.35537 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1.53657 1.53918 1.54626 1.54853 1.55357 1.55719 1.55957 1.56093 1.56964 1.57330 1.57616 1.58139 1.58398 1.58613 1.59408 1.59911 1.60205 1.61035 1.61196 1.61990 1.62132 1.62735 1.63963 1.64999 1.65157 1.65337 1.66220 1.66627 1.67035 1.67795 1.68073 1.68436 1.68740 1.69616 1.69914 1.70397 1.70836 1.71329 1.72416 1.72467 1.72740 1.73392 1.74516 1.75445 1.75776 1.75941 1.76303 1.77097 1.77752 1.78532 1.78899 1.80079 1.80177 1.80661 1.80940 1.81506 1.82076 1.83177 1.83724 1.84585 1.85001 1.85774 1.86315 1.86516 1.87115 1.87608 1.88240 1.88818 1.89849 1.89914 1.90859 1.91033 1.92660 1.92816 1.93158 1.93637 1.94542 1.94959 1.95754 1.96262 1.96576 1.97180 1.98095 1.98442 1.98772 2.00109 2.00442 2.01389 2.02147 2.03089 2.03644 2.04013 2.04830 2.05396 2.06005 2.06933 2.07896 2.08210 2.08981 2.09336 2.09510 2.09597 2.10864 2.11404 2.12402 2.12843 2.13318 2.13628 2.15131 2.15418 2.15892 2.16291 2.17590 2.17803 2.18607 2.19113 2.19727 2.20810 2.21310 2.21929 2.22116 2.23537 2.24859 2.25986 2.26798 2.27005 2.27600 2.28373 2.29045 2.29994 2.30884 2.31704 2.32640 2.33538 2.34266 2.35577 2.36126 2.37639 2.38753 2.39621 2.40106 2.40368 2.41085 2.41496 2.42230 2.42757 2.42975 2.43643 2.44744 2.45396 2.45759 2.46135 2.46744 2.47929 2.48486 2.49027 2.50104 2.50298 2.51426 2.53427 2.54195 2.54507 2.55367 2.56229 2.57367 2.58824 2.60161 2.61325 2.62691 2.63357 2.65510 2.66849 2.67331 2.68695 2.69184 2.70801 2.71463 2.72131 2.73386 2.74333 2.75575 2.75750 2.76887 2.77117 2.78042 2.78886 2.79344 2.80888 2.81065 2.81963 2.82840 2.83159 2.84134 2.84583 2.84810 2.85226 2.86381 2.86518 2.86854 2.87140 2.87487 2.89029 2.89470 2.90267 2.90348 2.91202 2.91782 2.92379 2.92998 2.93298 2.93391 2.94108 2.94668 2.95395 2.95530 2.96211 2.96791 2.97019 2.97674 2.98062 2.99078 2.99986 3.00445 3.00866 3.01720 3.02319 3.02736 3.03667 3.04169 3.05314 3.05434 3.06529 3.06880 3.07345 3.08142 3.08503 3.08975 3.09352 3.10046 3.10284 3.11107 3.11843 3.12651 3.13296 3.14215 3.14776 3.14985 3.15865 3.16560 3.17331 3.17702 3.17952 3.18367 3.19498 3.19931 3.20418 3.21044 3.21579 3.22729 3.23140 3.23651 3.23888 3.24515 3.25127 3.25347 3.26210 3.26738 3.27343 3.28056 3.28720 3.28946 3.29440 3.29739 3.30007 3.30349 3.31188 3.31605 3.31936 3.32638 3.33357 3.33645 3.34925 3.35241 3.35544 3.35750 3.36035 3.37454 3.38012 3.38398 3.38771 3.39183 3.40620 3.41103 3.41346 3.42425 3.42501 3.42934 3.43715 3.44129 3.45177 3.45565 3.45854 3.46706 3.47176 3.47686 3.49335 3.49536 3.49779 3.50583 3.51882 3.52864 3.53010 3.54188 3.54973 3.56149 3.56455 3.56999 3.57276 3.58511 3.59019 3.59257 3.59601 3.60116 3.60688 3.61040 3.61754 3.62004 3.62795 3.63832 3.64344 3.64878 3.65256 3.65878 3.66792 3.66931 3.67340 3.67996 3.68471 3.69055 3.69934 3.70031 3.71119 3.71205 3.72509 3.73213 3.73822 3.74138 3.74915 3.76859 3.77433 3.77896 3.79066 3.79390 3.80287 3.80817 3.82218 3.82582 3.83058 3.84597 3.85421 3.86786 3.87681 3.88514 3.90265 3.91005 3.92611 3.92919 3.94521 3.95714 3.96474 3.96892 3.97875 3.98263 4.00947 4.01635 4.02378 4.03445 4.04733 4.05536 4.06554 4.10061 4.10479 4.11867 4.13565 4.15110 4.15365 4.18483 4.19277 4.20283 4.20636 4.21311 4.22067 4.22908 4.23249 4.23862 4.24436 4.24964 4.26364 4.27426 4.28520 4.29460 4.30249 4.31257 4.31897 4.32879 4.33350 4.33867 4.34442 4.34988 4.35866 4.36286 4.36532 4.37113 4.37211 4.38335 4.39067 4.39238 4.40346 4.40835 4.41989 4.43104 4.43722 4.44463 4.45087 4.45757 4.46290 4.46703 4.47707 4.48133 4.48783 4.49440 4.49628 4.50637 4.50938 4.51816 4.52669 4.53564 4.54535 4.55688 4.56201 4.56236 4.57148 4.57888 4.58826 4.59246 4.60102 4.60805 4.61375 4.61805 4.62452 4.63444 4.64649 4.64824 4.65664 4.66058 4.67509 4.69121 4.70015 4.71379 4.72430 4.72933 4.73502 4.74016 4.74445 4.75074 4.75596 4.76129 4.77269 4.77893 4.78310 4.79379 4.81232 4.81512 4.82473 4.82766 4.83951 4.84656 4.86100 4.87260 4.88172 4.89392 4.92377 4.94228 4.95160 4.96202 4.97375 4.98322 5.00321 5.01565 5.02913 5.04739 5.06618 5.08237 5.10206 5.15259 5.17421 5.17737 5.18657 5.19554 5.20620 5.20883 5.22863 5.23940 5.26287 5.26750 5.29155 5.31345 5.33674 5.35798 5.36300 5.37358 5.39118 5.42645 5.42733 5.45069 5.50254 5.51852 5.53248 5.55376 5.56065 5.58287 5.58618 5.61790 5.62222 5.63517 5.64380 5.68159 5.69107 5.71824 5.74885 5.77095 5.77442 5.78234 5.80900 5.81827 5.83108 5.84016 5.86732 5.87193 5.89028 5.91021 5.91881 5.93556 5.94188 5.94987 5.96219 5.96961 5.97454 6.00236 6.01086 6.02381 6.03158 6.11676 6.14737 6.21280 6.27511 6.31499 6.33416 6.41273 6.42398 6.49732 6.50748 6.52349 6.54361 6.54732 6.56969 6.58604 6.59229 6.59705 6.60208 6.60878 6.62177 6.62804 6.66531 6.67360 6.68437 6.69891 6.72977 6.74325 6.75776 6.77479 6.80306 6.81532 6.84515 6.86203 6.87161 6.88970 6.93063 7.02986 7.04987 7.09520 7.10542 7.10838 7.11592 7.12769 7.13526 7.14494 7.15282 7.17259 7.18109 7.20287 7.20972 7.22646 7.23238 7.23955 7.25258 7.25916 7.27467 7.28580 7.29119 7.29617 7.31002 7.32032 7.32249 7.32951 7.33528 7.33708 7.34047 7.35157 7.35901 7.36878 7.37987 7.38350 7.38986 7.39727 7.41640 7.41770 7.44206 7.45154 7.45992 7.46654 7.47352 7.47628 7.48238 7.48922 7.49699 7.51314 7.53204 7.53993 7.55610 7.57633 7.59751 7.61647 7.61765 7.63448 7.63907 7.64604 7.65228 7.66547 7.67717 7.68142 7.68714 7.70614 7.71439 7.71873 7.71985 7.74117 7.81702 7.82972 7.86389 7.87094 7.89358 7.90799 7.92207 7.93345 7.94808 7.95604 7.95807 7.96742 7.97640 7.98324 7.99863 8.01059 8.01959 8.02582 8.05390 8.07212 8.08530 8.11150 8.12115 8.13067 8.13422 8.15743 8.18959 8.23692 8.24928 8.26933 8.28011 8.29030 8.29445 8.31954 8.32686 8.37968 8.39916 8.43187 8.46045 8.47590 8.51743 8.52795 8.55928 8.61106 8.61895 8.71403 8.72485 8.75317 8.89604 8.91248 9.04054 9.10421 9.15960 9.38556 9.39734 10.10752 10.20803 10.21190 10.88671 10.89623 11.19399 14.40373 14.44527 14.46416 14.51860 14.52185 14.55255 14.60396 14.64475 14.68203 14.81707 14.98822 15.03114 15.11261 15.12806 15.24461 19.28864 19.29272 19.32757 19.36023 19.36212 19.37229 19.37972 19.39243 19.41945 19.44742 19.46675 19.47994 19.63225 19.84965 19.88062 23.98255 24.12779 24.25037 24.34227 24.46943 24.48449 24.56049 24.61452 24.64188 24.77435 24.96576 24.97591 24.98748 24.99927 25.14287 25.25178 25.39188 25.40030 25.40161 25.41733 25.76073 25.80672 25.81336 26.17571 26.84248 28.40680 37.01360 50.26914 50.31386 50.48930 66.99351 67.03258 67.06149 216.13096 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 -0.728230 -0.462625 -0.407716 -0.436249 -0.152242 -0.790593 -0.884708 -1.190338 0.409361 -0.139310 -0.361988 -0.669463 -0.209186 -0.383292 0.555608 0.208569 0.612899 1.501609 1.005215 0.666377 -0.642894 -0.704927 0.188581 -0.008040 -0.146845 0.238169 -0.104579 0.035607 -0.094905 -0.014571 -0.399239 0.158899 0.164858 0.270184 0.190887 0.157038 0.161840 0.160490 0.160171 0.359336 0.183434 0.254784 0.166678 0.158363 0.158495 0.162500 0.181713 0.158103 0.147610 0.154562 -0.00000 -0.7870 1.4799 -5.4207 5.6739 -190.4544 -184.0513 -205.3771 -4.0503 2.0061 -36.1882 2.8398 9.2430 -12.0828 -4.0503 2.0061 -36.1882 -51.9462 -46.6357 -123.6406 9.6295 26.9823 -24.4979 -31.2525 -92.6034 -46.6152 9.3901 -6240.4971 -4644.5958 -4170.1343 131.4146 184.3913 -49.9314 -198.4998 -60.5654 -330.1693 -1780.8045 -1898.4912 -1574.5967 -101.4007 -20.6636 25.1317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Single Point CONF168 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.595877 RMSD=3.808e-09 Dipole=-2.2128406,0.0267497,0.2927654 Quadrupole=10.9451475,-3.0893982,-7.8557492,-17.9918016,18.223894,7.0726427 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -0.6668243684 1.882574099 3.6473787283 0 -1.2888810068 -1.0990872855 3.818265512 0 0.765048204 -0.8176596296 3.1738677231 0 -0.7166543104 -1.5747678115 1.7764555664 0 1.073995153 1.5648013595 -0.3556552661 0 1.8146033913 3.6737591918 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-2.9095730278 -1.7073297927 -2.0435942237 0 -2.7807633081 -1.6990955794 -3.4332479224 0 -2.0725022809 2.9882556057 1.3969120009 0 -0.5027431189 4.3700985793 0.2180027021 0 -0.8295840165 1.0109126163 -1.6903889296 0 -2.5564616843 1.2330537329 -1.9799983544 0 -1.3771409755 2.2499627776 -2.8188868683 0 -2.8573979207 4.5694376656 -0.2431500293 0 -2.5577216098 4.3716270316 -1.9799578706 0 -3.7588375185 3.354726229 -1.1666883765 0 -1.2133617655 0.2484850776 0.3782223832 0 3.1392754891 1.5301164773 -0.0560801505 0 0.6344043684 -0.7807137529 -1.6163478544 0 3.9575045122 -0.3943449649 1.0772432953 0 3.7503127367 -2.8060876211 1.6576324772 0 1.9614843574 -4.188379508 0.6250961824 0 0.2508543849 -3.2407984231 -3.6877161971 0 -1.9858037433 -2.2704234531 -0.1690283837 0 -1.5460289515 -2.2519981723 -5.1104833846 0 -3.7863271664 -1.2758605948 -1.5749311009 0 -3.5588715307 -1.2608626138 -4.0473585815