Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 27-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 261.16380319999985 -1 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;5;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.349,-2.788,.092;1.66,-2.565,.294;3.985,-1.705,-.587;4.527,.323,.321;.44,1.322,-.084;-.028,2.716,-.302;-1.4,2.947,.346;-2.423,1.984,-.226;-.545,.297,-.035;-1.926,.574,-.092;-.153,-1.057,.082;.936,3.767,.266;-2.865,-.471,-.061;1.775,.944,-.12;1.288,-1.409,.14;-1.096,-2.091,.13;2.256,-.3,-.013;-2.452,-1.794,.054;-4.335,-.2,-.145;3.706,-.494,-.06;-.113,2.881,-1.384;-1.739,3.975,.172;-1.329,2.812,1.434;-2.605,2.203,-1.285;-3.359,2.14,.32;1.868,3.809,-.306;.496,4.77,.214;1.184,3.559,1.312;2.455,1.775,-.258;-.793,-3.13,.216;-4.564,.458,-.989;-4.915,-1.116,-.303;-4.691,.257,.784; g16 /usr/local/g16/l1.exe "/home/sgervasoni/ibafloxacin_-1/geom/Gau-338102.inp" -scrdir="/home/sgervasoni/ibafloxacin_-1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 19 19 19 18 15 20 20 6 9 14 7 12 21 8 22 23 10 24 25 10 11 13 15 16 26 27 28 18 19 17 29 17 18 30 20 31 32 33 1.3394 1.2241 1.3498 1.2193 1.4865 1.4224 1.3879 1.5348 1.5351 1.0978 1.5169 1.0963 1.0986 1.501 1.0966 1.0948 1.4097 1.4145 1.4052 1.4845 1.4003 1.0943 1.0965 1.0949 1.3907 1.4971 1.338 1.0826 1.48 1.3902 1.0857 1.4637 1.0944 1.0956 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 22 7 7 7 10 10 24 5 5 10 8 8 9 9 9 15 6 6 6 26 26 27 10 10 18 5 5 17 2 2 11 11 11 18 14 14 15 1 1 13 13 13 13 31 31 32 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 14 14 7 12 21 12 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 13 13 15 16 16 26 27 28 27 28 28 18 19 19 17 29 29 11 17 17 18 30 30 15 20 20 13 16 16 31 32 33 32 33 33 4 17 17 117.5673 123.6696 118.0803 111.1402 112.9585 108.0507 107.5835 108.9225 108.0835 110.3711 110.5194 109.9895 109.0799 109.8159 107.0001 109.8391 110.4438 107.341 109.1934 111.8647 108.1358 122.372 120.0493 117.5778 120.8353 118.6376 120.5046 119.9492 121.5387 118.5079 111.5735 110.8994 111.4474 106.371 108.2838 108.0568 120.7182 121.3494 117.932 126.648 113.4791 119.8711 121.5894 121.4588 116.9479 119.8177 121.4293 118.7502 118.0224 118.4755 123.5013 120.6262 119.5451 119.8286 110.95 112.1193 110.3177 106.3007 109.5956 107.4104 125.7293 109.6458 124.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 14 14 14 6 6 14 14 6 6 9 9 5 5 5 12 12 12 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 5 5 11 11 5 5 10 10 8 8 9 9 9 9 16 16 9 9 15 15 10 10 19 19 10 10 10 18 18 18 5 5 29 29 2 2 11 11 11 11 30 30 14 14 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 7 12 21 7 12 21 10 11 10 11 17 29 17 29 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 9 13 9 13 9 13 8 13 8 13 15 16 15 16 18 19 18 19 2 17 2 17 18 30 18 30 1 16 1 16 31 32 33 31 32 33 15 20 15 20 14 20 14 20 1 13 1 13 3 4 3 4 33.1775 154.2125 -86.275 -156.4915 -35.4566 84.0559 -4.4842 175.8561 -175.3683 4.9719 -175.6746 3.8203 -5.39 174.105 -58.777 -179.5268 62.5467 177.081 56.3311 -61.5953 60.1539 -60.596 -178.5225 69.5693 -172.0443 -51.6145 -167.3977 -49.0114 71.4185 -49.9243 68.462 -171.1081 54.0408 -66.4557 175.8724 175.6472 55.1507 -62.5212 -67.3859 172.1176 54.4457 -26.1301 155.5851 95.1201 -83.1647 -145.2215 36.4937 0.7711 179.0239 -179.5612 -1.3084 -0.6107 -179.8568 179.7135 0.4675 179.6209 -0.6057 1.3302 -178.8964 177.0778 -3.626 -3.6534 175.6427 0.3819 179.7625 -178.8747 0.5059 179.5694 -0.4525 -0.2115 179.7665 50.2191 168.9071 -71.4293 -130.0014 -11.3134 108.3502 0.9962 -179.3125 -178.4696 1.2217 -177.1912 3.1342 3.5117 -176.1629 179.5834 -0.3949 0.1862 -179.7921 -149.9902 29.9358 29.683 -150.391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 33 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00275 0.00343 0.00419 0.00621 0.01081 0.01363 0.01458 0.01483 0.01581 0.01716 0.01742 0.01937 0.02140 0.02149 0.02260 0.02432 0.02658 0.03301 0.03526 0.04208 0.04498 0.04892 0.05148 0.05316 0.05782 0.05851 0.06489 0.07205 0.07217 0.08115 0.08284 0.09295 0.11074 0.12257 0.15224 0.15574 0.15830 0.15969 0.15989 0.15999 0.16048 0.16072 0.16654 0.18996 0.20814 0.22976 0.23471 0.24104 0.24603 0.24900 0.24967 0.25025 0.25080 0.25455 0.26086 0.27569 0.28262 0.28895 0.29174 0.30906 0.31718 0.32737 0.33015 0.33837 0.33931 0.34045 0.34068 0.34095 0.34161 0.34221 0.34234 0.34249 0.34281 0.34297 0.35084 0.35321 0.36496 0.36572 0.39658 0.40266 0.40818 0.43079 0.44300 0.45317 0.45922 0.46447 0.47489 0.54848 0.55866 0.63864 0.90815 0.93331 -5.35365177e-12 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 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 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 2.57236 2.35340 2.37412 2.39251 2.82494 2.64924 2.56961 2.88819 2.88996 2.07702 2.88312 2.06667 2.07301 2.85595 2.07775 2.06758 2.68346 2.67389 2.64559 2.81535 2.65081 2.06313 2.06586 2.06821 2.65263 2.85177 2.59408 2.04106 2.74171 2.59515 2.04708 2.91256 2.06848 2.05960 2.07171 2.09674 2.10538 2.07339 1.89797 1.97545 1.86543 1.93781 1.89003 1.89403 1.93841 1.89811 1.90306 1.92221 1.92690 1.87372 1.94569 1.91251 1.91737 1.91651 1.92003 1.84930 2.11971 2.06313 2.10034 2.09543 2.09436 2.09335 2.14837 2.07639 2.05840 1.97464 1.88533 1.94374 1.86920 1.90019 1.88732 2.05922 2.12855 2.09541 2.21519 2.03764 2.03029 2.08341 2.20503 1.99464 2.08810 2.07223 2.12284 2.07069 2.02044 2.19190 2.06594 2.06883 2.14839 1.94370 1.93149 1.94404 1.89034 1.86949 1.88215 2.21476 2.05268 2.01525 0.64232 2.80457 -1.39449 -2.63366 -0.47140 1.61272 -0.11530 3.03094 -3.12496 0.02128 -3.02520 0.12981 -0.01622 3.13879 -1.02427 3.14090 1.10288 3.07444 0.95642 -1.08160 0.99673 -1.12128 3.12387 1.17959 -3.03757 -0.96751 -2.96332 -0.89729 1.17277 -0.88801 1.17801 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2.56961 2.88819 2.88996 2.07702 2.88312 2.06667 2.07301 2.85595 2.07775 2.06758 2.68346 2.67389 2.64559 2.81535 2.65081 2.06313 2.06586 2.06821 2.65263 2.85177 2.59408 2.04106 2.74171 2.59515 2.04708 2.91256 2.06848 2.05960 2.07171 2.09674 2.10538 2.07339 1.89797 1.97545 1.86543 1.93781 1.89003 1.89403 1.93841 1.89811 1.90306 1.92221 1.92690 1.87372 1.94569 1.91251 1.91737 1.91651 1.92003 1.84930 2.11971 2.06313 2.10034 2.09543 2.09436 2.09335 2.14837 2.07639 2.05840 1.97464 1.88533 1.94374 1.86920 1.90019 1.88732 2.05922 2.12855 2.09541 2.21519 2.03764 2.03029 2.08341 2.20503 1.99464 2.08810 2.07223 2.12284 2.07069 2.02044 2.19190 2.06594 2.06883 2.14839 1.94370 1.93149 1.94404 1.89034 1.86949 1.88215 2.21476 2.05268 2.01525 0.64233 2.80458 -1.39449 -2.63365 -0.47140 1.61272 -0.11531 3.03093 -3.12496 0.02128 -3.02520 0.12982 -0.01622 3.13880 -1.02427 3.14090 1.10287 3.07444 0.95642 -1.08161 0.99673 -1.12129 3.12387 1.17959 -3.03757 -0.96751 -2.96332 -0.89729 1.17276 -0.88801 1.17801 -3.03512 0.89109 -1.23415 3.02411 2.99491 0.86968 -1.15525 -1.22209 2.93586 0.91093 -0.35549 2.77616 1.76742 -1.38411 -2.48698 0.64467 -0.04191 3.10961 3.09494 -0.03672 0.00718 -3.12590 -3.12983 0.02028 -3.10664 0.03060 0.02503 -3.12092 3.08739 -0.03925 -0.06263 3.09391 0.00717 -3.14050 -3.12635 0.00917 3.13826 0.00274 0.00094 -3.13458 0.91735 3.02109 -1.16846 -2.22868 -0.12494 1.96869 -0.01891 3.10480 3.10931 -0.05016 -3.08183 0.07957 0.04360 -3.07819 3.12857 -0.01910 -0.00677 3.12874 -2.80557 0.30489 0.31673 -2.85600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000039 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.489691e-12 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 19 19 19 18 15 20 20 6 9 14 7 12 21 8 22 23 10 24 25 10 11 13 15 16 26 27 28 18 19 17 29 17 18 30 20 31 32 33 1.3612 1.2454 1.2563 1.2661 1.4949 1.4019 1.3598 1.5284 1.5293 1.0991 1.5257 1.0936 1.097 1.5113 1.0995 1.0941 1.42 1.415 1.4 1.4898 1.4027 1.0918 1.0932 1.0944 1.4037 1.5091 1.3727 1.0801 1.4509 1.3733 1.0833 1.5413 1.0946 1.0899 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 22 7 7 7 10 10 24 5 5 10 8 8 9 9 9 15 6 6 6 26 26 27 10 10 18 5 5 17 2 2 11 11 11 18 14 14 15 1 1 13 13 13 13 31 31 32 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 14 14 7 12 21 12 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 13 13 15 16 16 26 27 28 27 28 28 18 19 19 17 29 29 11 17 17 18 30 30 15 20 20 13 16 16 31 32 33 32 33 33 4 17 17 120.1345 120.6296 118.7964 108.7456 113.185 106.8811 111.0285 108.2909 108.5201 111.0627 108.7536 109.0371 110.1347 110.4033 107.3562 111.4798 109.5785 109.857 109.8081 110.0095 105.9573 121.4504 118.2084 120.3407 120.0594 119.998 119.9402 123.0923 118.9686 117.9373 113.1387 108.0213 111.3683 107.0973 108.8729 108.1356 117.9845 121.9568 120.0582 126.921 116.7479 116.327 119.3707 126.3388 114.2842 119.6393 118.7302 121.6295 118.6417 115.7626 125.5868 118.3699 118.5353 123.0939 111.3657 110.6664 111.3851 108.3085 107.1138 107.8393 126.8966 117.6101 115.4655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 9 14 14 14 6 6 14 14 6 6 9 9 5 5 5 12 12 12 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 5 5 11 11 5 5 10 10 8 8 9 9 9 9 16 16 9 9 15 15 10 10 19 19 10 10 10 18 18 18 5 5 29 29 2 2 11 11 11 11 30 30 14 14 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 7 12 21 7 12 21 10 11 10 11 17 29 17 29 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 9 13 9 13 9 13 8 13 8 13 15 16 15 16 18 19 18 19 2 17 2 17 18 30 18 30 1 16 1 16 31 32 33 31 32 33 15 20 15 20 14 20 14 20 1 13 1 13 3 4 3 36.8022 160.6902 -79.8986 -150.8974 -27.0093 92.4018 -6.6063 173.6598 -179.0469 1.2192 -173.3313 7.4377 -0.9293 179.8397 -58.6862 179.9606 63.1901 176.1523 54.7991 -61.9714 57.1084 -64.2448 178.9847 67.5857 -174.0397 -55.4342 -169.7855 -51.4109 67.1945 -50.8793 67.4953 -173.8993 51.0558 -70.711 173.2691 171.5959 49.829 -66.1908 -70.0206 168.2126 52.1927 -20.3684 159.0622 101.2653 -79.3041 -142.4937 36.9369 -2.4014 178.1677 177.3269 -2.1041 0.4111 -179.1012 -179.3259 1.1618 -177.9974 1.7533 1.4339 -178.8154 176.8945 -2.2492 -3.5884 177.2678 0.4106 -179.9371 -179.1269 0.5254 179.8093 0.1571 0.0537 -179.5986 52.5593 173.0951 -66.9488 -127.695 -7.1592 112.7969 -1.0832 177.8923 178.1506 -2.8739 -176.5757 4.5589 2.4979 -176.3675 179.2541 -1.0942 -0.3878 179.2638 -160.7478 17.4683 18.1465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.16380319999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;5;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.349,-2.788,.092;1.66,-2.565,.294;3.985,-1.705,-.587;4.527,.323,.321;.44,1.322,-.084;-.028,2.716,-.302;-1.4,2.947,.346;-2.423,1.984,-.226;-.545,.297,-.035;-1.926,.574,-.092;-.153,-1.057,.082;.936,3.767,.266;-2.865,-.471,-.061;1.775,.944,-.12;1.288,-1.409,.14;-1.096,-2.091,.13;2.256,-.3,-.013;-2.452,-1.794,.054;-4.335,-.2,-.145;3.706,-.494,-.06;-.113,2.881,-1.384;-1.739,3.975,.172;-1.329,2.812,1.434;-2.605,2.203,-1.285;-3.359,2.14,.32;1.868,3.809,-.306;.496,4.77,.214;1.184,3.559,1.312;2.455,1.775,-.258;-.793,-3.13,.216;-4.564,.458,-.989;-4.915,-1.116,-.303;-4.691,.257,.784; 0.000000 5.018029 0.000000 7.444561 2.630853 0.000000 8.471254 4.069516 2.287141 0.000000 5.592817 4.091461 4.688578 4.226771 0.000000 6.440364 5.576156 5.977511 5.182915 1.486534 0.000000 6.062453 6.304637 7.177034 6.481923 2.492213 1.534812 0.000000 4.871405 6.134712 7.402804 7.166633 2.941968 2.505519 1.516932 0.000000 4.170824 3.627852 4.983333 5.084545 1.422410 2.487999 2.810460 2.531666 0.000000 3.655384 4.781392 6.354431 6.471072 2.481436 2.869611 2.469747 1.501021 1.409659 0.000000 3.634677 2.367694 4.241522 4.885071 2.457406 3.794550 4.201990 3.807288 1.414450 2.415360 0.000000 7.833232 6.373318 6.321930 4.975886 2.519234 1.535096 2.477034 3.834584 3.784820 4.302843 4.948813 0.000000 2.371952 4.998648 6.980110 7.444328 3.760107 4.273596 3.740935 2.499923 2.443952 1.405243 2.778271 5.702208 0.000000 6.342566 3.535209 3.481291 2.855455 1.387950 2.534545 3.782828 4.326204 2.410028 3.719554 2.786035 2.970227 4.851320 0.000000 4.837945 1.224106 2.808906 3.677459 2.868386 4.352338 5.122745 5.041619 2.510169 3.783637 1.484503 5.189485 4.262353 2.416894 0.000000 2.358657 2.801269 5.145838 6.122255 3.748821 4.943126 5.051783 4.300383 2.456292 2.800073 1.400253 6.201910 2.406292 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5.45380 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 F O O O N 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 -0.314819 -0.602916 -0.652016 -0.671288 -0.585791 0.076537 -0.203521 -0.249972 0.284382 0.065006 0.001010 -0.346287 0.002841 0.113625 0.344849 -0.199414 -0.096359 0.312564 -0.390365 0.467348 0.132415 0.118574 0.119881 0.132735 0.123998 0.130327 0.125572 0.128553 0.126897 0.106430 0.134535 0.125756 0.138915 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -22.9523 12.6084 -0.6658 26.1958 -203.0721 -126.7543 -114.4076 11.7444 0.0001 -1.8353 -54.9941 21.3237 33.6704 11.7444 0.0001 -1.8353 -422.2871 57.5318 -0.2367 -46.1357 68.2095 0.0117 2.9472 -11.9684 -4.5775 -7.1244 -6224.8242 -2588.8219 -163.1015 114.6310 -16.7439 67.7187 -11.9367 -23.5130 -9.4751 -1407.1288 -773.2503 -457.0960 -40.8221 -5.8031 -6.0064 0 -959.8831735 7.546E-9 4.264E-6 -40.8867519,15.8536337,25.0331182,8.7316533,0.0000552,-1.3644711 C01 [X(C15H13F1N1O3)] -9.1363992 5.1056989 -0.2602118 -0.000001482 0.000000858 0.000011696 -0.000000510 -0.000000654 -0.000000504 -0.000001464 -0.000002734 -0.000008809 0.000000437 -0.000001755 -0.000011891 -0.000000250 -0.000000159 -0.000002809 -0.000000170 -0.000000863 -0.000003925 0.000001925 0.000000749 -0.000001154 0.000000258 0.000000473 0.000002819 -0.000000128 0.000000312 0.000000603 0.000000099 0.000000743 0.000003781 -0.000000608 -0.000000626 0.000001652 0.000001577 -0.000000378 -0.000008019 -0.000000949 0.000000395 0.000007314 0.000000332 -0.000001419 -0.000005893 -0.000001027 -0.000000366 -0.000001626 -0.000000638 0.000000449 0.000005357 0.000000051 -0.000000793 -0.000005169 -0.000001079 0.000001212 0.000007954 -0.000000586 0.000001281 0.000010785 -0.000000921 -0.000000994 -0.000008486 -0.000002588 -0.000002051 -0.000003811 0.000001900 0.000000815 -0.000001791 0.000004312 0.000002349 -0.000001229 -0.000002344 -0.000000746 0.000003162 0.000001701 0.000001721 0.000004975 -0.000000009 -0.000001596 -0.000010081 0.000001636 -0.000000439 -0.000008277 0.000003982 0.000000911 -0.000008345 0.000000165 -0.000001162 -0.000008426 -0.000001229 0.000000290 0.000005781 -0.000002614 0.000000178 0.000010284 -0.000001408 0.000001303 0.000013281 0.000001628 0.000002694 0.000010800 261.16380319999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;5;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3448,-2.8031,-.016;1.5973,-2.6561,.2451;4.2489,-1.5528,-.3129;4.3718,.6312,.2408;.3821,1.2819,-.0734;-.0241,2.7016,-.3062;-1.3566,2.9531,.3987;-2.4369,2.0072,-.1169;-.5866,.2691,-.0404;-1.9739,.5689,-.0858;-.1479,-1.0734,.0458;1.0331,3.7116,.1421;-2.9133,-.4691,-.0897;1.696,.9327,-.0468;1.2903,-1.4566,.1118;-1.103,-2.1006,.0607;2.2103,-.3378,.0284;-2.438,-1.7879,-.0168;-4.3969,-.2033,-.1636;3.7476,-.4416,-.009;-.1794,2.8158,-1.3883;-1.6536,3.9919,.2291;-1.2196,2.8243,1.4795;-2.7127,2.2876,-1.1437;-3.3464,2.1207,.4805;1.9411,3.6795,-.4633;.6104,4.714,.0344;1.3028,3.5667,1.1928;2.414,1.7391,-.0763;-.763,-3.1269,.1278;-4.6439,.4478,-1.0081;-4.9496,-1.1358,-.2772;-4.7597,.2936,.7438; Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 261.16380319999985 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;5;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nF0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3448,-2.8031,-.016;1.5973,-2.6561,.2451;4.2489,-1.5528,-.3129;4.3718,.6312,.2408;.3821,1.2819,-.0734;-.0241,2.7016,-.3062;-1.3566,2.9531,.3987;-2.4369,2.0072,-.1169;-.5866,.2691,-.0404;-1.9739,.5689,-.0858;-.1479,-1.0734,.0458;1.0331,3.7116,.1421;-2.9133,-.4691,-.0897;1.696,.9327,-.0468;1.2903,-1.4566,.1118;-1.103,-2.1006,.0607;2.2103,-.3378,.0284;-2.438,-1.7879,-.0168;-4.3969,-.2033,-.1636;3.7476,-.4416,-.009;-.1794,2.8158,-1.3883;-1.6536,3.9919,.2291;-1.2196,2.8243,1.4795;-2.7127,2.2876,-1.1437;-3.3464,2.1207,.4805;1.9411,3.6795,-.4633;.6104,4.714,.0344;1.3028,3.5667,1.1928;2.414,1.7391,-.0763;-.763,-3.1269,.1278;-4.6439,.4478,-1.0081;-4.9496,-1.1358,-.2772;-4.7597,.2936,.7438; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 19 19 19 18 15 20 20 6 9 14 7 12 21 8 22 23 10 24 25 10 11 13 15 16 26 27 28 18 19 17 29 17 18 30 20 31 32 33 1.3612 1.2454 1.2563 1.2661 1.4949 1.4019 1.3598 1.5284 1.5293 1.0991 1.5257 1.0936 1.097 1.5113 1.0995 1.0941 1.42 1.415 1.4 1.4898 1.4027 1.0918 1.0932 1.0944 1.4037 1.5091 1.3727 1.0801 1.4509 1.3733 1.0833 1.5413 1.0946 1.0899 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 9 5 5 5 7 7 12 6 6 6 8 8 22 7 7 7 10 10 24 5 5 10 8 8 9 9 9 15 6 6 6 26 26 27 10 10 18 5 5 17 2 2 11 11 11 18 14 14 15 1 1 13 13 13 13 31 31 32 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 14 14 7 12 21 12 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 11 11 9 13 13 15 16 16 26 27 28 27 28 28 18 19 19 17 29 29 11 17 17 18 30 30 15 20 20 13 16 16 31 32 33 32 33 33 4 17 17 120.1345 120.6296 118.7964 108.7456 113.185 106.8811 111.0285 108.2909 108.5201 111.0627 108.7536 109.0371 110.1347 110.4033 107.3562 111.4798 109.5785 109.857 109.8081 110.0095 105.9573 121.4504 118.2084 120.3407 120.0594 119.998 119.9402 123.0923 118.9686 117.9373 113.1387 108.0213 111.3683 107.0973 108.8729 108.1356 117.9845 121.9568 120.0582 126.921 116.7479 116.327 119.3707 126.3388 114.2842 119.6393 118.7302 121.6295 118.6417 115.7626 125.5868 118.3699 118.5353 123.0939 111.3657 110.6664 111.3851 108.3085 107.1138 107.8393 126.8966 117.6101 115.4655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 9 14 14 14 6 6 14 14 6 6 9 9 5 5 5 12 12 12 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 5 5 11 11 5 5 10 10 8 8 9 9 9 9 16 16 9 9 15 15 10 10 19 19 10 10 10 18 18 18 5 5 29 29 2 2 11 11 11 11 30 30 14 14 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 7 12 21 7 12 21 10 11 10 11 17 29 17 29 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 9 13 9 13 9 13 8 13 8 13 15 16 15 16 18 19 18 19 2 17 2 17 18 30 18 30 1 16 1 16 31 32 33 31 32 33 15 20 15 20 14 20 14 20 1 13 1 13 3 4 3 4 36.8022 160.6902 -79.8986 -150.8974 -27.0093 92.4018 -6.6063 173.6598 -179.0469 1.2192 -173.3313 7.4377 -0.9293 179.8397 -58.6862 179.9606 63.1901 176.1523 54.7991 -61.9714 57.1084 -64.2448 178.9847 67.5857 -174.0397 -55.4342 -169.7855 -51.4109 67.1945 -50.8793 67.4953 -173.8993 51.0558 -70.711 173.2691 171.5959 49.829 -66.1908 -70.0206 168.2126 52.1927 -20.3684 159.0622 101.2653 -79.3041 -142.4937 36.9369 -2.4014 178.1677 177.3269 -2.1041 0.4111 -179.1012 -179.3259 1.1618 -177.9974 1.7533 1.4339 -178.8154 176.8945 -2.2492 -3.5884 177.2678 0.4106 -179.9371 -179.1269 0.5254 179.8093 0.1571 0.0537 -179.5986 52.5593 173.0951 -66.9488 -127.695 -7.1592 112.7969 -1.0832 177.8923 178.1506 -2.8739 -176.5757 4.5589 2.4979 -176.3675 179.2541 -1.0942 -0.3878 179.2638 -160.7478 17.4683 18.1465 -163.6374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00194 0.00283 0.00341 0.00488 0.00911 0.00996 0.01242 0.01406 0.01510 0.01729 0.01837 0.01961 0.01970 0.02104 0.02357 0.02665 0.03012 0.03179 0.03311 0.03998 0.04220 0.04450 0.04494 0.04524 0.04730 0.05020 0.05834 0.05867 0.06094 0.06763 0.07810 0.08492 0.09941 0.10071 0.11703 0.11992 0.12196 0.12444 0.14141 0.14587 0.14650 0.15123 0.15519 0.17481 0.18149 0.18335 0.18672 0.18779 0.19539 0.19909 0.20148 0.20628 0.21194 0.21586 0.22830 0.23315 0.25338 0.25921 0.27668 0.28751 0.29529 0.30418 0.30813 0.31633 0.32475 0.32806 0.33242 0.33389 0.33537 0.33893 0.33987 0.34074 0.34122 0.34551 0.34747 0.34921 0.35490 0.36096 0.37422 0.38831 0.39200 0.40421 0.41555 0.43018 0.45232 0.46413 0.48763 0.51607 0.51657 0.56976 0.72909 0.75015 Angle between quadratic step and forces= 73.44 degrees. 1 2 0.00002321 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.57236 2.35340 2.37412 2.39251 2.82494 2.64924 2.56961 2.88819 2.88996 2.07702 2.88312 2.06667 2.07301 2.85595 2.07775 2.06758 2.68346 2.67389 2.64559 2.81535 2.65081 2.06313 2.06586 2.06821 2.65263 2.85177 2.59408 2.04106 2.74171 2.59515 2.04708 2.91256 2.06848 2.05960 2.07171 2.09674 2.10538 2.07339 1.89797 1.97545 1.86543 1.93781 1.89003 1.89403 1.93841 1.89811 1.90306 1.92221 1.92690 1.87372 1.94569 1.91251 1.91737 1.91651 1.92003 1.84930 2.11971 2.06313 2.10034 2.09543 2.09436 2.09335 2.14837 2.07639 2.05840 1.97464 1.88533 1.94374 1.86920 1.90019 1.88732 2.05922 2.12855 2.09541 2.21519 2.03764 2.03029 2.08341 2.20503 1.99464 2.08810 2.07223 2.12284 2.07069 2.02044 2.19190 2.06594 2.06883 2.14839 1.94370 1.93149 1.94404 1.89034 1.86949 1.88215 2.21476 2.05268 2.01525 0.64232 2.80457 -1.39449 -2.63366 -0.47140 1.61272 -0.11530 3.03094 -3.12496 0.02128 -3.02520 0.12981 -0.01622 3.13879 -1.02427 3.14090 1.10288 3.07444 0.95642 -1.08160 0.99673 -1.12128 3.12387 1.17959 -3.03757 -0.96751 -2.96332 -0.89729 1.17277 -0.88801 1.17801 -3.03511 0.89109 -1.23414 3.02412 2.99491 0.86968 -1.15525 -1.22209 2.93586 0.91093 -0.35550 2.77616 1.76741 -1.38412 -2.48698 0.64467 -0.04191 3.10961 3.09494 -0.03672 0.00718 -3.12591 -3.12983 0.02028 -3.10664 0.03060 0.02503 -3.12092 3.08739 -0.03926 -0.06263 3.09391 0.00717 -3.14049 -3.12635 0.00917 3.13826 0.00274 0.00094 -3.13459 0.91733 3.02108 -1.16848 -2.22870 -0.12495 1.96868 -0.01891 3.10481 3.10931 -0.05016 -3.08183 0.07957 0.04360 -3.07819 3.12857 -0.01910 -0.00677 3.12874 -2.80558 0.30488 0.31672 -2.85601 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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9.207986 9.501555 5.857833 6.243981 5.485054 4.027139 4.589722 3.434766 4.812927 7.711435 2.150858 6.963934 6.260195 3.980051 7.210661 2.607869 1.089896 8.728934 6.293253 6.116673 5.716756 4.180261 3.708016 8.408535 8.076559 7.960381 7.907474 4.653626 1.770741 0.000000 3.488403 7.025763 9.256381 9.151624 5.299347 5.415451 4.332787 3.012093 4.246237 2.919760 4.860512 6.752900 2.164660 6.535306 6.329687 4.423822 7.034982 3.209586 1.096300 8.572106 5.646852 4.856988 4.413384 3.424744 2.324865 7.604086 6.991487 6.904298 7.363709 5.296551 1.762458 1.766869 0.000000 0.5020050 0.2756060 0.1800325 1 -959.883173461 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 2.97D+02 8.23D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 8.33D+01 1.18D+00. 99 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 5.44D-01 6.33D-02. 99 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.74D-03 4.24D-03. 99 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.22D-06 1.51D-04. 75 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.86D-09 6.43D-06. 25 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 4.73D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 2.11D-14 1.00D-09 XBig12= 4.68D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.02D-15 Solved reduced A of dimension 598 with 102 vectors. Isotropic polarizability for W= 0.000000 235.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 F O O O N 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 -0.314819 -0.602916 -0.652013 -0.671291 -0.585791 0.076537 -0.203521 -0.249972 0.284382 0.065006 0.001010 -0.346287 0.002842 0.113626 0.344849 -0.199415 -0.096359 0.312564 -0.390365 0.467348 0.132415 0.118574 0.119881 0.132735 0.123998 0.130327 0.125572 0.128553 0.126897 0.106430 0.134535 0.125756 0.138915 -1.00000 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 F O O O N C C C C C C C C C C C C C C C -0.314819 -0.602916 -0.652013 -0.671291 -0.585791 0.208952 0.034934 0.006760 0.284382 0.065006 0.001010 0.038164 0.002842 0.240523 0.344849 -0.092984 -0.096359 0.312564 0.008841 0.467348 -1.00000 309.256 -9.602 284.417 4.850 -4.988 113.839 342.681 -16.195 363.601 6.315 -6.853 140.352 -1.8941 -0.0005 0.0002 0.0004 4.4822 9.9879 37.4267 45.7202 69.7272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1422 45.3827 68.9893 104.7799 121.3996 136.4835 155.1600 176.4274 216.8366 232.1025 261.2215 268.0779 291.0240 310.6320 321.3868 334.6628 364.7224 371.1544 393.3415 409.9562 438.2743 484.7125 500.4314 513.3002 550.0273 555.2705 574.0914 625.9427 632.6227 668.6838 703.0827 727.6446 748.3646 773.1705 811.0624 822.5942 841.1557 883.6960 902.3119 913.3967 961.5564 967.7806 982.5339 1000.0802 1039.7869 1054.0487 1064.9097 1104.3544 1109.1400 1131.9028 1147.2638 1179.4277 1221.2425 1226.6699 1253.0620 1285.8765 1309.0585 1338.8373 1347.3628 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