Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 19-Feb-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 24 24 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymmdef2svp 191.10890959999995 0 1 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,21,22,23,24,8/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24nCCCHHHHNC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s8;s21;s21;s21;/rC:.8591,.7345,-5.7068;1.9831,1.0295,-4.6914;1.6243,2.5227,-4.843;1.0741,.0478,-6.5356;-.0809,.4435,-5.2102;2.4403,3.2412,-4.9932;.9578,2.8717,-4.0376;.906,2.159,-6.0759;1.9167,.3997,-3.3271;2.3286,1.1087,-2.193;1.4749,-.9189,-3.1708;2.2979,.515,-.9318;2.6785,2.1397,-2.2928;1.4432,-1.5149,-1.9107;1.1497,-1.4912,-4.0439;1.8544,-.7992,-.7865;2.6205,1.0843,-.0572;1.0929,-2.5442,-1.807;1.827,-1.264,.2013;2.9643,.8308,-5.1494;-.2699,2.8963,-6.5602;-1.2278,2.8915,-5.6631;.0839,4.1352,-6.8154;-.7005,2.3311,-7.6648; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Cody/NSF5/PCM/Properties/PhNCF3_Naddition_CF3H_anti_P.log chk=PhNCF3_Naddition_CF3H_anti_P.chk # opt=(Calcfc,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm de 1/10=4,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-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 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 8 9 9 10 10 11 11 12 12 14 14 16 21 21 21 2 4 5 8 3 9 20 6 7 8 21 10 11 12 13 14 15 16 17 16 18 19 22 23 24 1.5432 1.0976 1.1022 1.4723 1.5431 1.5041 1.1009 1.0976 1.1021 1.4725 1.47 1.3994 1.3995 1.3943 1.0933 1.3943 1.0934 1.3946 1.0923 1.3947 1.0923 1.0921 1.3124 1.3134 1.3134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 21 21 21 21 21 21 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 21 21 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 22 23 24 23 24 24 118.2804 112.0398 87.5201 110.0059 114.1876 113.3012 87.1921 118.9827 109.934 118.9444 109.9419 109.9469 118.2955 112.0436 87.5187 110.0123 114.189 113.2718 92.5548 122.8466 122.8349 120.6595 120.6483 118.6711 120.7211 119.8661 119.4128 120.72 119.863 119.417 120.1615 119.7268 120.1115 120.1623 119.7312 120.1064 119.5639 120.2168 120.2191 110.9041 108.7625 108.8761 109.4394 109.512 109.3215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 3 3 20 20 2 2 6 6 7 7 1 1 1 3 3 3 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 8 8 8 8 8 8 21 21 21 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 3 9 20 3 9 20 3 9 20 3 21 3 21 3 21 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 21 1 21 1 21 22 23 24 22 23 24 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 133.0055 -105.2088 22.7961 -97.4321 24.3535 152.3585 16.7487 138.5344 -93.4607 -17.5735 -150.0163 -137.6013 89.956 95.4 -37.0428 -133.0078 97.4018 -16.747 105.1723 -24.4181 -138.5668 -22.8062 -152.3966 93.4547 -142.5468 39.1449 -38.5219 143.1698 89.4543 -88.854 17.5748 150.0258 137.6189 -89.9301 -95.3982 37.0527 60.0612 -179.5411 -60.4994 -58.6092 61.7885 -179.1698 -178.4431 1.5909 -0.1018 179.9322 178.4449 -1.5914 0.1034 -179.9328 0.027 -179.8243 179.9932 0.1419 -0.0302 179.8332 -179.9941 -0.1307 0.0479 -179.8055 179.8986 0.0452 -0.0463 179.8071 -179.9092 -0.0558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 24 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00282 0.00428 0.01009 0.01678 0.01820 0.01877 0.02036 0.02195 0.02472 0.02573 0.02730 0.02976 0.03063 0.03104 0.03819 0.04508 0.04605 0.04950 0.04967 0.06093 0.06297 0.06920 0.08497 0.09390 0.10054 0.10947 0.11497 0.11900 0.12207 0.12639 0.14858 0.15128 0.18276 0.19264 0.19676 0.19922 0.20839 0.22589 0.24422 0.27792 0.27886 0.28126 0.29454 0.29858 0.31697 0.33135 0.33721 0.33832 0.34286 0.34946 0.35154 0.36052 0.36290 0.36396 0.36401 0.36603 0.42340 0.43009 0.43441 0.45201 0.49121 0.49246 0.52303 0.52687 0.60722 1 2 0.00002858 0.00000000 0.00000010 0.00000010 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 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 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 2.91979 2.07626 2.08602 2.77984 2.92018 2.84201 2.08120 2.07630 2.08595 2.78008 2.62376 2.64511 2.64488 2.63486 2.06620 2.63508 2.06618 2.63565 2.06422 2.63547 2.06420 2.06379 2.56440 2.52053 2.52067 2.05480 1.96205 1.54345 1.91195 1.99738 1.97233 1.51510 2.08255 1.92016 2.08089 1.92011 1.91272 2.05492 1.96195 1.54323 1.91204 1.99719 1.97259 1.61266 2.10813 2.10902 2.10565 2.10744 2.06972 2.10790 2.09078 2.08450 2.10780 2.09109 2.08429 2.09729 2.08973 2.09616 2.09738 2.08971 2.09609 2.08628 2.09841 2.09849 1.99762 1.92937 1.92909 1.84941 1.84919 1.90478 2.29553 -1.85878 0.37301 -1.74075 0.38813 2.61992 0.25432 2.38319 -1.66820 -0.26725 -2.50958 -2.36037 1.68048 1.71816 -0.52417 -2.29519 1.74094 -0.25430 1.85764 -0.38942 -2.38466 -0.37263 -2.61968 1.66826 -2.50089 0.67094 -0.68662 2.48521 1.54707 -1.56429 0.26722 2.50888 2.36032 -1.68120 -1.71803 0.52363 0.99661 3.08304 -1.08933 -0.99934 1.08709 -3.08528 -3.11385 0.02845 -0.00185 3.14044 3.11383 -0.02826 0.00186 -3.14023 0.00044 -3.13858 3.14134 0.00232 -0.00047 3.13868 -3.14156 -0.00242 0.00099 -3.13808 3.14000 0.00093 -0.00097 3.13809 -3.14011 -0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -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 -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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.91979 2.07626 2.08602 2.77984 2.92018 2.84201 2.08120 2.07630 2.08595 2.78008 2.62377 2.64511 2.64488 2.63486 2.06620 2.63508 2.06618 2.63565 2.06422 2.63547 2.06420 2.06379 2.56443 2.52052 2.52066 2.05480 1.96205 1.54345 1.91196 1.99738 1.97233 1.51510 2.08255 1.92016 2.08089 1.92011 1.91272 2.05492 1.96195 1.54324 1.91204 1.99719 1.97259 1.61266 2.10814 2.10901 2.10565 2.10744 2.06972 2.10790 2.09078 2.08450 2.10780 2.09109 2.08429 2.09729 2.08973 2.09616 2.09738 2.08971 2.09609 2.08628 2.09841 2.09849 1.99761 1.92937 1.92909 1.84941 1.84919 1.90479 2.29552 -1.85879 0.37301 -1.74075 0.38812 2.61992 0.25431 2.38319 -1.66820 -0.26725 -2.50957 -2.36037 1.68050 1.71816 -0.52415 -2.29518 1.74094 -0.25429 1.85764 -0.38942 -2.38465 -0.37262 -2.61968 1.66827 -2.50086 0.67097 -0.68658 2.48524 1.54711 -1.56425 0.26722 2.50888 2.36032 -1.68121 -1.71804 0.52362 0.99662 3.08304 -1.08932 -0.99932 1.08710 -3.08525 -3.11385 0.02844 -0.00185 3.14044 3.11383 -0.02826 0.00186 -3.14023 0.00044 -3.13858 3.14134 0.00232 -0.00047 3.13868 -3.14156 -0.00242 0.00099 -3.13808 3.14000 0.00093 -0.00097 3.13809 -3.14011 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000120 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.787947e-10 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 1 1 1 1 2 2 2 3 3 3 8 9 9 10 10 11 11 12 12 14 14 16 21 21 21 2 4 5 8 3 9 20 6 7 8 21 10 11 12 13 14 15 16 17 16 18 19 22 23 24 1.5451 1.0987 1.1039 1.471 1.5453 1.5039 1.1013 1.0987 1.1038 1.4712 1.3884 1.3997 1.3996 1.3943 1.0934 1.3944 1.0934 1.3947 1.0923 1.3946 1.0923 1.0921 1.357 1.3338 1.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 21 21 21 21 21 21 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 21 21 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 22 23 24 23 24 24 117.7316 112.4173 88.4332 109.5469 114.4416 113.0063 86.8087 119.3214 110.0168 119.2264 110.0143 109.5906 117.7385 112.4116 88.4208 109.5521 114.4305 113.0211 92.3989 120.7872 120.838 120.6447 120.7473 118.586 120.774 119.793 119.433 120.7683 119.8109 119.4208 120.1658 119.7328 120.1013 120.1711 119.7316 120.0972 119.5348 120.2302 120.2348 114.4552 110.5446 110.5286 105.9634 105.9506 109.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 3 3 20 20 2 2 6 6 7 7 1 1 1 3 3 3 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 8 8 8 8 8 8 21 21 21 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 3 9 20 3 9 20 3 9 20 3 21 3 21 3 21 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 21 1 21 1 21 22 23 24 22 23 24 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 131.524 -106.5004 21.372 -99.7376 22.238 150.1104 14.5713 136.547 -95.5807 -15.3126 -143.7886 -135.2395 96.2845 98.4435 -30.0326 -131.5045 99.7486 -14.5701 106.4347 -22.3122 -136.6309 -21.35 -150.0969 95.5844 -143.2905 38.442 -39.3403 142.3922 88.6404 -89.6271 15.3106 143.7485 135.2365 -96.3256 -98.4359 30.002 57.1013 176.645 -62.4142 -57.2581 62.2856 -176.7735 -178.4102 1.6298 -0.1059 179.9342 178.4092 -1.6194 0.1067 -179.922 0.0252 -179.8274 179.9853 0.1327 -0.0268 179.8329 -179.9983 -0.1385 0.0566 -179.7987 179.9086 0.0533 -0.0557 179.7995 -179.915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.10890959999995 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,21,22,23,24,8/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24nCCCHHHHNC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s8;s21;s21;s21;/rC:.8591,.7344,-5.7068;1.9831,1.0295,-4.6914;1.6243,2.5226,-4.843;1.0741,.0478,-6.5356;-.0809,.4435,-5.2102;2.4403,3.2412,-4.9932;.9578,2.8717,-4.0376;.906,2.159,-6.0759;1.9167,.3997,-3.3271;2.3286,1.1087,-2.193;1.4749,-.9189,-3.1708;2.2979,.515,-.9318;2.6785,2.1397,-2.2928;1.4432,-1.5149,-1.9107;1.1497,-1.4912,-4.0439;1.8544,-.7992,-.7865;2.6205,1.0843,-.0572;1.0929,-2.5442,-1.807;1.827,-1.264,.2013;2.9643,.8308,-5.1494;-.2699,2.8963,-6.5602;-1.2278,2.8915,-5.6632;.0839,4.1352,-6.8154;-.7005,2.3311,-7.6648; 0.000000 1.543200 0.000000 2.128215 1.543093 0.000000 1.097624 2.278442 3.048405 0.000000 1.102160 2.207424 2.713921 1.802025 0.000000 3.048509 2.278526 1.097636 3.800509 3.772380 0.000000 2.713601 2.207334 1.102105 3.772024 2.889653 1.802060 0.000000 1.472340 2.086296 1.472493 2.167224 2.160174 2.167385 2.159912 0.000000 2.625514 1.504135 2.624904 3.335939 2.745585 3.335274 2.744966 3.416473 0.000000 3.826976 2.523398 3.085049 4.642995 3.918075 3.521507 2.896497 4.266549 1.399418 0.000000 3.089307 2.523297 3.829212 3.523781 2.904407 4.643268 3.922695 4.270436 1.399466 2.407513 0.000000 4.991865 3.807715 4.447675 5.754918 4.895765 4.893616 4.122615 5.576905 2.428200 1.394330 2.783317 0.000000 4.115826 2.733021 2.785911 4.995183 4.359171 2.926098 2.557481 4.177761 2.162784 1.093348 3.402194 2.153348 0.000000 4.450904 3.807606 4.993249 4.895700 4.128497 5.754681 4.899111 5.579832 2.428188 2.783294 1.394284 2.410246 3.876600 0.000000 2.793418 2.732789 4.120056 2.929686 2.572455 4.996291 4.367120 4.184786 2.162812 3.402187 1.093371 3.876646 4.311280 2.153372 0.000000 5.248923 4.313802 5.248067 5.863293 4.985798 5.862088 4.984843 6.134122 2.809940 2.417248 2.417268 1.394601 3.403696 1.394659 3.403773 0.000000 5.928102 4.678171 5.095574 6.740608 5.853312 5.389683 4.669341 6.349719 3.414125 2.155833 3.875572 1.092275 2.472895 3.402548 4.968913 2.160185 0.000000 5.100243 4.678063 5.930658 5.392483 4.678213 6.740833 5.858827 6.354412 3.414138 3.875532 2.155824 3.402487 4.968850 1.092257 2.472996 2.160167 4.308307 0.000000 6.311553 5.405864 6.310664 6.904616 5.986621 6.903320 5.985627 7.208891 3.902008 3.407945 3.407969 2.161137 4.304755 2.161213 4.304851 1.092073 2.492190 2.492192 0.000000 2.179889 1.100908 2.179896 2.471363 3.070332 2.471676 3.070418 2.618979 2.145751 3.036718 3.032307 4.281640 3.155217 4.278475 3.147547 4.787870 5.110140 5.105418 5.857654 0.000000 2.583897 3.471791 2.583888 3.149737 2.806178 3.149564 2.805634 1.470000 4.633259 5.387036 5.393355 6.629000 5.241771 6.634088 5.253316 7.176682 7.343499 7.351833 8.211171 4.088595 0.000000 3.001637 3.836834 2.990507 3.761201 2.741064 3.745146 2.723923 2.293472 4.642620 5.279036 5.294873 6.361158 5.213765 6.374266 5.242378 6.848546 7.035756 7.057074 7.809727 4.699386 1.312401 0.000000 3.659885 4.214644 2.977143 4.214905 4.028924 3.110017 3.174289 2.264495 5.429604 5.963582 6.384468 7.254244 5.582762 7.604359 6.361845 7.989325 7.836762 8.409269 9.023469 4.689454 1.313404 2.143540 0.000000 2.969082 4.211519 3.661156 3.104444 3.157869 4.222628 4.024797 2.266082 5.421761 6.372600 5.957412 7.590935 6.349211 7.245441 5.580693 7.977262 8.393991 7.829342 9.010466 4.691340 1.313387 2.144487 2.142784 0.000000 1.9018084 0.3089841 0.2953463 -10.33690 -10.33690 -10.31884 -10.31472 -10.30709 -10.30706 -10.30614 -10.30612 -10.30486 -1.42945 -1.32987 -1.32933 -1.05816 -0.95866 -0.88815 -0.84265 -0.83747 -0.78728 -0.77355 -0.71943 -0.70486 -0.70448 -0.69525 -0.66298 -0.64346 -0.60748 -0.59047 -0.57462 -0.56993 -0.55438 -0.54800 -0.53723 -0.53549 -0.52686 -0.51131 -0.50962 -0.49626 -0.48566 -0.47807 -0.47059 -0.43997 -0.43608 -0.42185 -0.41267 -0.33743 -0.33416 -0.32238 0.05471 0.05486 0.13799 0.15164 0.16446 0.17004 0.17392 0.19084 0.20507 0.22086 0.22659 0.23361 0.23795 0.24095 0.25943 0.27737 0.29560 0.31232 0.32977 0.33984 0.34234 0.36495 0.37103 0.38658 0.39904 0.40257 0.43436 0.44422 0.48573 0.49144 0.50364 0.52523 0.53195 0.53456 0.54355 0.55552 0.55588 0.56173 0.57129 0.57798 0.58705 0.61864 0.63605 0.64060 0.65056 0.68122 0.69916 0.70483 0.72408 0.72677 0.73009 0.73677 0.73798 0.75042 0.75418 0.75931 0.76683 0.78509 0.78921 0.80593 0.81790 0.82754 0.83639 0.84411 0.88524 0.89325 0.90989 0.91621 0.94201 0.97953 0.99780 1.02903 1.04969 1.08798 1.09434 1.14157 1.15268 1.17774 1.18371 1.18784 1.24304 1.27711 1.32437 1.33351 1.34375 1.35290 1.35999 1.36599 1.37003 1.38502 1.40582 1.41292 1.41987 1.44769 1.50906 1.53652 1.55419 1.59596 1.61253 1.61356 1.65766 1.69831 1.73311 1.74639 1.75238 1.76166 1.78048 1.79939 1.80885 1.81324 1.81972 1.83395 1.83502 1.85659 1.86334 1.87595 1.88572 1.90206 1.91436 1.92773 1.95273 1.95516 1.95911 1.96465 1.98530 2.01703 2.02568 2.04051 2.04862 2.05688 2.06378 2.06679 2.07413 2.10287 2.12922 2.14875 2.14942 2.18441 2.20293 2.21045 2.24343 2.24615 2.24902 2.33872 2.36735 2.38015 2.38751 2.38888 2.42419 2.42756 2.44342 2.47006 2.56647 2.56963 2.60291 2.61251 2.68384 2.71173 2.71236 2.71745 2.73975 2.75793 2.81293 2.81727 2.85353 2.88984 2.91083 2.95981 2.96376 2.97064 3.02689 3.05486 3.07987 3.09122 3.09863 3.11039 3.12018 3.12282 3.12741 3.13866 3.16292 3.18028 3.20926 3.20982 3.32803 3.33033 3.35912 3.51902 3.68469 3.70295 3.71823 3.82354 3.96364 3.98259 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 C C C H H H H N C C C C H C H C H H H H C F F F 0.192664 -0.189853 0.192468 0.054688 0.038185 0.054692 0.038249 -0.506160 -0.002887 -0.046140 -0.045969 -0.026283 0.024011 -0.026255 0.023985 -0.028429 0.032223 0.032245 0.032705 0.074116 0.569980 -0.163104 -0.162642 -0.162489 -0.00000 1.1343 -1.3210 1.7192 2.4469 -79.8533 -80.2229 -95.5897 4.1961 -3.8315 11.8100 5.3687 4.9991 -10.3677 4.1961 -3.8315 11.8100 -269.5006 -296.9450 1163.4551 -77.6562 -80.2533 333.7214 -64.9328 -190.7709 365.0531 -10.7291 -1262.2575 -2016.8391 -12201.9671 -32.8588 678.5414 -52.5252 1931.6641 589.4725 2549.1302 -515.0442 -1979.2381 -2400.5634 569.2196 205.3636 -8.4992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.10890959999995 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,21,22,23,24,8/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24nCCCHHHHNC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s8;s21;s21;s21;/rC:.9142,.739,-5.756;2.0167,1.0301,-4.7134;1.6681,2.5252,-4.8897;1.1612,.0627,-6.586;-.0334,.4193,-5.2886;2.4971,3.228,-5.0512;1.0151,2.903,-4.0839;.9278,2.1668,-6.1095;1.9201,.4099,-3.3467;2.3281,1.119,-2.2109;1.4548,-.9004,-3.1868;2.2706,.5347,-.9463;2.696,2.1435,-2.3133;1.3962,-1.4874,-1.9233;1.1323,-1.4731,-4.0606;1.8036,-.7711,-.7981;2.5907,1.1047,-.0711;1.0275,-2.5102,-1.8177;1.755,-1.2287,.1923;3.0082,.8208,-5.1447;-.2459,2.8261,-6.4493;-1.215,2.7726,-5.501;-.0106,4.1218,-6.6607;-.7799,2.2934,-7.5496; 0.000000 1.545087 0.000000 2.123531 1.545292 0.000000 1.098709 2.274718 3.032804 0.000000 1.103875 2.215103 2.736593 1.799245 0.000000 3.032726 2.275001 1.098730 3.762827 3.787918 0.000000 2.736646 2.215185 1.103838 3.787999 2.952905 1.799288 0.000000 1.471028 2.104026 1.471155 2.169923 2.156793 2.169921 2.157055 0.000000 2.631530 1.503926 2.630430 3.345063 2.754506 3.343667 2.752860 3.421228 0.000000 3.835489 2.523298 3.096612 4.649555 3.941846 3.541703 2.900767 4.272903 1.399734 0.000000 3.095257 2.524477 3.831488 3.545183 2.893765 4.648234 3.932437 4.269422 1.399611 2.406848 0.000000 5.001508 3.808008 4.458261 5.767141 4.917067 4.914853 4.126707 5.579083 2.429092 1.394306 2.782989 0.000000 4.123135 2.731631 2.800120 4.994165 4.390372 2.951648 2.556817 4.187940 2.162315 1.093385 3.401355 2.153576 0.000000 4.458539 3.808837 4.997450 4.919226 4.123629 5.764599 4.908034 5.576479 2.429019 2.782866 1.394425 2.409970 3.876213 0.000000 2.795611 2.733943 4.118399 2.955927 2.539307 4.994448 4.377760 4.182018 2.162387 3.401482 1.093373 3.876321 4.310273 2.153542 0.000000 5.258519 4.314982 5.256002 5.882809 4.995597 5.879020 4.991714 6.132672 2.811340 2.417387 2.417472 1.394725 3.404006 1.394630 3.403958 0.000000 5.938204 4.678205 5.107670 6.750749 5.880270 5.414691 4.671045 6.352619 3.414949 2.155928 3.875307 1.092339 2.473357 3.402352 4.968652 2.160240 0.000000 5.106871 4.679418 5.933200 5.419820 4.664184 6.748472 5.868426 6.348562 3.414857 3.875171 2.156011 3.402327 4.968529 1.092325 2.473241 2.160099 4.308239 0.000000 6.321502 5.407082 6.318757 6.925756 5.996243 6.921525 5.992023 7.206060 3.903447 3.408182 3.408297 2.161423 4.305243 2.161387 4.305192 1.092112 2.492418 2.492325 0.000000 2.182918 1.101322 2.183066 2.462389 3.071305 2.462617 3.071312 2.659020 2.141357 3.026265 3.034604 4.272295 3.140711 4.278269 3.155373 4.783092 5.098634 5.107568 5.852742 0.000000 2.486465 3.370202 2.487202 3.103949 2.680503 3.104846 2.681705 1.388434 4.489559 5.244384 5.236720 6.470471 5.121331 6.464314 5.107714 7.005468 7.189657 7.179798 8.034714 4.038822 0.000000 2.955371 3.755052 2.957556 3.763891 2.641859 3.766873 2.645535 2.308519 4.478017 5.110028 5.096500 6.156553 5.084647 6.145359 5.060702 6.617157 6.837298 6.819337 7.566050 4.666021 1.357024 0.000000 3.621816 4.178611 2.916091 4.225507 3.948684 3.110919 3.029485 2.237544 5.337531 5.855517 6.280008 7.122248 5.489998 7.475659 6.274600 7.848726 7.700186 8.277462 8.871857 4.723145 1.333809 2.148522 0.000000 2.915993 4.178573 3.622245 3.110004 3.030115 4.225298 3.950242 2.237387 5.338706 6.288036 5.850473 7.483436 6.286735 7.119307 5.478725 7.851601 8.288584 7.693884 8.875126 4.722405 1.333883 2.148400 2.173648 0.000000 1.8287235 0.3193590 0.3063468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=986156953. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.35D-14 1.33D-09 XBig12= 1.03D-01 9.28D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.35D-14 1.33D-09 XBig12= 4.22D-03 1.99D-02. 69 vectors produced by pass 2 Test12= 1.35D-14 1.33D-09 XBig12= 1.46D-04 1.92D-03. 69 vectors produced by pass 3 Test12= 1.35D-14 1.33D-09 XBig12= 2.01D-06 2.38D-04. 69 vectors produced by pass 4 Test12= 1.35D-14 1.33D-09 XBig12= 1.75D-08 1.80D-05. 69 vectors produced by pass 5 Test12= 1.35D-14 1.33D-09 XBig12= 1.06D-10 1.37D-06. 62 vectors produced by pass 6 Test12= 1.35D-14 1.33D-09 XBig12= 4.87D-13 9.48D-08. 20 vectors produced by pass 7 Test12= 1.35D-14 1.33D-09 XBig12= 2.30D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 496 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 1 1 1 1 7 6 6 6 6 1 6 1 6 1 1 1 1 6 9 9 9 -0.001059218 0.009074218 -0.002836145 0.000009232 -0.001505510 0.003104596 -0.005383855 -0.001165348 -0.007827278 0.000162526 -0.001767647 0.000017592 -0.001814149 -0.001331559 0.000821464 0.001186805 0.000615453 0.001172061 -0.000797852 0.001092024 0.001954615 -0.020955782 0.017020317 -0.017491424 0.000915531 0.000032150 -0.000903292 -0.000004873 -0.000322407 0.000472868 0.000038486 -0.000171886 0.000536556 -0.000000211 0.000036374 0.000010762 -0.000044222 -0.000023090 -0.000156152 -0.000029895 -0.000027107 -0.000010516 0.000019207 0.000141025 -0.000078368 -0.000018329 -0.000103588 0.000209027 0.000024211 -0.000010223 0.000098168 -0.000014206 -0.000080576 0.000061119 -0.000002455 -0.000029678 0.000054226 0.000216588 -0.000125099 0.000065805 0.065157442 -0.037867085 0.021059837 -0.025376661 0.006152185 0.009978031 -0.001739702 0.015638222 -0.000431534 -0.010488618 -0.005271164 -0.009882018 0.065157442 0.010952892 7 -740.593448207 PT6904.900S 2025-02-19T01:01:48.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 14 16 21 22 23 24 C C C N C C C C C C C F F F 0.285537 -0.115737 0.285409 -0.506160 -0.002887 -0.022129 -0.021985 0.005941 0.005990 0.004277 0.569980 -0.163104 -0.162642 -0.162489 -0.00000 -10.34302 -10.34300 -10.32246 -10.31685 -10.30817 -10.30816 -10.30757 -10.30753 -10.30591 -1.40989 -1.31772 -1.30435 -1.07817 -0.96091 -0.90109 -0.84381 -0.84345 -0.79484 -0.76729 -0.72052 -0.70052 -0.69038 -0.68929 -0.66311 -0.64607 -0.60873 -0.59226 -0.56876 -0.55873 -0.55421 -0.54798 -0.53174 -0.53039 -0.51936 -0.51212 -0.50161 -0.49801 -0.49062 -0.48296 -0.47522 -0.44188 -0.44045 -0.42748 -0.41476 -0.34737 -0.33848 -0.32733 0.05339 0.05363 0.13628 0.14945 0.15969 0.16868 0.16993 0.18770 0.20321 0.21266 0.22363 0.22990 0.23716 0.23899 0.25842 0.26863 0.28022 0.30696 0.33091 0.33558 0.34057 0.36958 0.37714 0.38740 0.39749 0.41512 0.43865 0.44398 0.48462 0.48910 0.50340 0.52818 0.53046 0.53184 0.54942 0.55781 0.55965 0.56266 0.57458 0.57959 0.58778 0.61949 0.63508 0.63959 0.64688 0.67908 0.69706 0.70326 0.71453 0.72065 0.72208 0.73171 0.73497 0.74628 0.75148 0.75900 0.76457 0.78118 0.78213 0.80261 0.81622 0.82560 0.83394 0.84170 0.88721 0.88835 0.90844 0.92114 0.95534 0.97232 0.99510 1.02947 1.04784 1.08917 1.08935 1.13884 1.15063 1.18924 1.19742 1.19864 1.25921 1.27839 1.32326 1.32706 1.34277 1.34387 1.35656 1.36436 1.36956 1.38555 1.40273 1.42104 1.42148 1.45135 1.51147 1.54238 1.56633 1.59492 1.61182 1.61371 1.65509 1.69793 1.72269 1.74665 1.75448 1.77073 1.77686 1.79713 1.80591 1.81132 1.81966 1.83240 1.83422 1.85708 1.86426 1.87690 1.88287 1.89939 1.91849 1.94243 1.94692 1.96358 1.96595 1.97689 2.00352 2.00670 2.02312 2.03805 2.04448 2.06184 2.06513 2.06709 2.07739 2.08185 2.13282 2.14649 2.15882 2.18170 2.21356 2.21584 2.24373 2.24501 2.25323 2.35408 2.36520 2.37787 2.38666 2.38794 2.42549 2.42623 2.43609 2.47222 2.56081 2.56187 2.59570 2.60762 2.67392 2.71079 2.71154 2.72234 2.73438 2.76894 2.81189 2.81603 2.87177 2.88053 2.90436 2.95803 2.96272 2.96954 3.02117 3.06449 3.07750 3.09204 3.09464 3.12132 3.13016 3.13564 3.13967 3.14635 3.16901 3.18994 3.20867 3.22403 3.31622 3.32572 3.35447 3.53528 3.64802 3.67946 3.71658 3.76389 3.94820 3.96163 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 C C C H H H H N C C C C H C H C H H H H C F F F 0.188844 -0.202165 0.188646 0.061814 0.047983 0.061778 0.048181 -0.444041 -0.000126 -0.045723 -0.046148 -0.025991 0.024548 -0.025970 0.024622 -0.027731 0.033195 0.033161 0.033647 0.076804 0.566545 -0.209412 -0.181180 -0.181281 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 88.757 15.358 129.409 7.835 -3.628 134.848 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9674 -1.7555 1.9191 3.2612 -79.3967 -81.9930 -97.3330 6.1807 -8.6448 14.6453 6.8442 4.2479 -11.0921 6.1807 -8.6448 14.6453 -264.4155 -302.7913 1173.7300 -71.8449 -79.3665 330.4995 -35.6015 -208.8127 375.3188 -21.9269 -1254.2093 -2004.6640 -12174.2090 -33.8218 669.7748 -41.8989 1940.9392 419.6247 2633.6558 -507.0009 -1949.0896 -2445.1927 556.0898 176.3391 56.8689 0 -740.5934482 6.12E-9 2.455E-6 5.0884917,3.1581958,-8.2466875,4.5951756,-6.4271786,10.8884549 C01 [X(C10H10F3N1)] 0.7740481 -0.6906853 0.7550196 0.000000028 0.000000456 0.000000068 -0.000000152 0.000000821 -0.000000258 0.000000297 0.000000991 0.000001936 -0.000000286 0.000002541 -0.000000845 0.000000243 0.000001640 -0.000000590 0.000000391 0.000000921 0.000002202 0.000000215 0.000000282 0.000001597 0.000003715 0.000000219 0.000002455 0.000000082 -0.000000468 -0.000000534 0.000000031 -0.000001811 -0.000000001 -0.000000371 -0.000000951 -0.000001620 -0.000000097 -0.000003226 -0.000000317 0.000000252 -0.000001804 0.000001124 -0.000000457 -0.000001949 -0.000002509 -0.000000444 0.000000138 -0.000002348 -0.000000203 -0.000002944 -0.000001596 0.000000059 -0.000003931 0.000000137 -0.000000591 -0.000001955 -0.000003334 -0.000000351 -0.000004022 -0.000002113 0.000000079 0.000000818 -0.000000107 0.000001836 0.000008010 -0.000008648 -0.000005342 0.000001900 0.000008103 0.000000029 -0.000000119 0.000004033 0.000001037 0.000004444 0.000003164 191.10890959999995 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,21,22,23,24,8/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24nCCCHHHHNC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s8;s21;s21;s21;/rC:.9142,.739,-5.756;2.0167,1.0301,-4.7134;1.6681,2.5252,-4.8897;1.1612,.0627,-6.586;-.0334,.4193,-5.2886;2.4971,3.228,-5.0512;1.0151,2.903,-4.0839;.9278,2.1668,-6.1095;1.9201,.4099,-3.3467;2.3281,1.119,-2.2109;1.4548,-.9004,-3.1868;2.2706,.5347,-.9463;2.696,2.1435,-2.3133;1.3962,-1.4874,-1.9233;1.1323,-1.4731,-4.0606;1.8036,-.7711,-.7981;2.5907,1.1047,-.0711;1.0275,-2.5102,-1.8177;1.755,-1.2287,.1923;3.0082,.8208,-5.1447;-.2459,2.8261,-6.4493;-1.215,2.7726,-5.501;-.0106,4.1218,-6.6607;-.7799,2.2934,-7.5496; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.10890959999995 AuxInfo=1/0/N:16,12,14,10,11,1,3,9,2,21,22,23,24,8/E:(2,3)(4,5)(6,7)(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:24nCCCHHHHNC3C3C3C3HC3HC3HHHHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s10;s10;s11;s11;s12s14;s12;s14;s16;s2;s8;s21;s21;s21;/rC:.9142,.739,-5.756;2.0167,1.0301,-4.7134;1.6681,2.5252,-4.8897;1.1612,.0627,-6.586;-.0334,.4193,-5.2886;2.4971,3.228,-5.0512;1.0151,2.903,-4.0839;.9278,2.1668,-6.1095;1.9201,.4099,-3.3467;2.3281,1.119,-2.2109;1.4548,-.9004,-3.1868;2.2706,.5347,-.9463;2.696,2.1435,-2.3133;1.3962,-1.4874,-1.9233;1.1323,-1.4731,-4.0606;1.8036,-.7711,-.7981;2.5907,1.1047,-.0711;1.0275,-2.5102,-1.8177;1.755,-1.2287,.1923;3.0082,.8208,-5.1447;-.2459,2.8261,-6.4493;-1.215,2.7726,-5.501;-.0106,4.1218,-6.6607;-.7799,2.2934,-7.5496; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 1 2 2 2 3 3 3 8 9 9 10 10 11 11 12 12 14 14 16 21 21 21 2 4 5 8 3 9 20 6 7 8 21 10 11 12 13 14 15 16 17 16 18 19 22 23 24 1.5451 1.0987 1.1039 1.471 1.5453 1.5039 1.1013 1.0987 1.1038 1.4712 1.3884 1.3997 1.3996 1.3943 1.0934 1.3944 1.0934 1.3947 1.0923 1.3946 1.0923 1.0921 1.357 1.3338 1.3339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 21 21 21 21 21 21 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 21 21 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 22 23 24 23 24 24 117.7316 112.4173 88.4332 109.5469 114.4416 113.0063 86.8087 119.3214 110.0168 119.2264 110.0143 109.5906 117.7385 112.4116 88.4208 109.5521 114.4305 113.0211 92.3989 120.7872 120.838 120.6447 120.7473 118.586 120.774 119.793 119.433 120.7683 119.8109 119.4208 120.1658 119.7328 120.1013 120.1711 119.7316 120.0972 119.5348 120.2302 120.2348 114.4552 110.5446 110.5286 105.9634 105.9506 109.1361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 3 3 20 20 2 2 6 6 7 7 1 1 1 3 3 3 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 8 8 8 8 8 8 21 21 21 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 3 9 20 3 9 20 3 9 20 3 21 3 21 3 21 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 21 1 21 1 21 22 23 24 22 23 24 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 19 131.524 -106.5004 21.372 -99.7376 22.238 150.1104 14.5713 136.547 -95.5807 -15.3126 -143.7886 -135.2395 96.2845 98.4435 -30.0326 -131.5045 99.7486 -14.5701 106.4347 -22.3122 -136.6309 -21.35 -150.0969 95.5844 -143.2905 38.442 -39.3403 142.3922 88.6404 -89.6271 15.3106 143.7485 135.2365 -96.3256 -98.4359 30.002 57.1013 176.645 -62.4142 -57.2581 62.2856 -176.7735 -178.4102 1.6298 -0.1059 179.9342 178.4092 -1.6194 0.1067 -179.922 0.0252 -179.8274 179.9853 0.1327 -0.0268 179.8329 -179.9983 -0.1385 0.0566 -179.7987 179.9086 0.0533 -0.0557 179.7995 -179.915 -0.0597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00258 0.00435 0.01045 0.01680 0.01819 0.01876 0.01963 0.02192 0.02469 0.02576 0.02735 0.02976 0.03064 0.03120 0.03794 0.04543 0.04649 0.04969 0.05038 0.06178 0.06393 0.06881 0.08641 0.09732 0.10313 0.10951 0.11501 0.11917 0.12208 0.12649 0.14000 0.14337 0.18252 0.19257 0.19682 0.19896 0.21181 0.22613 0.24378 0.25957 0.27429 0.28825 0.29411 0.30824 0.31909 0.33016 0.33518 0.33652 0.34208 0.34791 0.34988 0.36047 0.36286 0.36392 0.36403 0.36604 0.37951 0.40813 0.42986 0.43423 0.49085 0.49231 0.50749 0.52656 0.56708 Angle between quadratic step and forces= 65.33 degrees. 1 2 0.00002218 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 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 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 2.91979 2.07626 2.08602 2.77984 2.92018 2.84201 2.08120 2.07630 2.08595 2.78008 2.62376 2.64511 2.64488 2.63486 2.06620 2.63508 2.06618 2.63565 2.06422 2.63547 2.06420 2.06379 2.56440 2.52053 2.52067 2.05480 1.96205 1.54345 1.91195 1.99738 1.97233 1.51510 2.08255 1.92016 2.08089 1.92011 1.91272 2.05492 1.96195 1.54323 1.91204 1.99719 1.97259 1.61266 2.10813 2.10902 2.10565 2.10744 2.06972 2.10790 2.09078 2.08450 2.10780 2.09109 2.08429 2.09729 2.08973 2.09616 2.09738 2.08971 2.09609 2.08628 2.09841 2.09849 1.99762 1.92937 1.92909 1.84941 1.84919 1.90478 2.29553 -1.85878 0.37301 -1.74075 0.38813 2.61992 0.25432 2.38319 -1.66820 -0.26725 -2.50958 -2.36037 1.68048 1.71816 -0.52417 -2.29519 1.74094 -0.25430 1.85764 -0.38942 -2.38466 -0.37263 -2.61968 1.66826 -2.50089 0.67094 -0.68662 2.48521 1.54707 -1.56429 0.26722 2.50888 2.36032 -1.68120 -1.71803 0.52363 0.99661 3.08304 -1.08933 -0.99934 1.08709 -3.08528 -3.11385 0.02845 -0.00185 3.14044 3.11383 -0.02826 0.00186 -3.14023 0.00044 -3.13858 3.14134 0.00232 -0.00047 3.13868 -3.14156 -0.00242 0.00099 -3.13808 3.14000 0.00093 -0.00097 3.13809 -3.14011 -0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -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 -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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.91979 2.07626 2.08602 2.77984 2.92018 2.84201 2.08120 2.07630 2.08595 2.78008 2.62377 2.64511 2.64488 2.63486 2.06620 2.63508 2.06618 2.63565 2.06422 2.63547 2.06420 2.06379 2.56443 2.52052 2.52066 2.05480 1.96205 1.54345 1.91196 1.99738 1.97233 1.51510 2.08255 1.92016 2.08089 1.92011 1.91272 2.05492 1.96195 1.54323 1.91204 1.99719 1.97259 1.61266 2.10814 2.10901 2.10565 2.10744 2.06972 2.10790 2.09078 2.08450 2.10780 2.09109 2.08429 2.09729 2.08973 2.09616 2.09738 2.08971 2.09609 2.08628 2.09841 2.09849 1.99761 1.92937 1.92909 1.84941 1.84919 1.90479 2.29552 -1.85878 0.37301 -1.74075 0.38813 2.61992 0.25432 2.38319 -1.66820 -0.26725 -2.50958 -2.36037 1.68049 1.71816 -0.52416 -2.29519 1.74094 -0.25430 1.85764 -0.38942 -2.38465 -0.37262 -2.61968 1.66827 -2.50086 0.67096 -0.68659 2.48524 1.54710 -1.56426 0.26722 2.50888 2.36032 -1.68120 -1.71803 0.52363 0.99663 3.08305 -1.08931 -0.99932 1.08711 -3.08525 -3.11385 0.02844 -0.00185 3.14044 3.11383 -0.02826 0.00186 -3.14023 0.00044 -3.13858 3.14134 0.00232 -0.00047 3.13868 -3.14156 -0.00242 0.00099 -3.13808 3.14000 0.00093 -0.00097 3.13809 -3.14011 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000095 0.000022 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.090855e-10 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 1 1 1 1 2 2 2 3 3 3 8 9 9 10 10 11 11 12 12 14 14 16 21 21 21 2 4 5 8 3 9 20 6 7 8 21 10 11 12 13 14 15 16 17 16 18 19 22 23 24 1.5451 1.0987 1.1039 1.471 1.5453 1.5039 1.1013 1.0987 1.1038 1.4712 1.3884 1.3997 1.3996 1.3943 1.0934 1.3944 1.0934 1.3947 1.0923 1.3946 1.0923 1.0921 1.357 1.3338 1.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 9 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 9 9 14 10 10 16 11 11 16 12 12 14 8 8 8 22 22 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 16 21 21 21 21 21 21 4 5 8 5 8 8 3 9 20 9 20 20 6 7 8 7 8 8 3 21 21 10 11 11 12 13 13 14 15 15 16 17 17 16 18 18 14 19 19 22 23 24 23 24 24 117.7316 112.4173 88.4332 109.5469 114.4416 113.0063 86.8087 119.3214 110.0168 119.2264 110.0143 109.5906 117.7385 112.4116 88.4208 109.5521 114.4305 113.0211 92.3989 120.7872 120.838 120.6447 120.7473 118.586 120.774 119.793 119.433 120.7683 119.8109 119.4208 120.1658 119.7328 120.1013 120.1711 119.7316 120.0972 119.5348 120.2302 120.2348 114.4552 110.5446 110.5286 105.9634 105.9506 109.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 8 8 8 2 2 4 4 5 5 1 1 1 9 9 9 20 20 20 1 1 3 3 20 20 2 2 6 6 7 7 1 1 1 3 3 3 2 2 11 11 2 2 10 10 9 9 13 13 9 9 15 15 10 10 17 17 11 11 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 8 8 8 8 8 8 21 21 21 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 3 9 20 3 9 20 3 9 20 3 21 3 21 3 21 6 7 8 6 7 8 6 7 8 10 11 10 11 10 11 1 21 1 21 1 21 22 23 24 22 23 24 12 13 12 13 14 15 14 15 16 17 16 17 16 18 16 18 14 19 14 19 12 19 12 131.524 -106.5004 21.372 -99.7376 22.238 150.1104 14.5713 136.547 -95.5807 -15.3126 -143.7886 -135.2395 96.2845 98.4435 -30.0326 -131.5045 99.7486 -14.5701 106.4347 -22.3122 -136.6309 -21.35 -150.0969 95.5844 -143.2905 38.442 -39.3403 142.3922 88.6404 -89.6271 15.3106 143.7485 135.2365 -96.3256 -98.4359 30.002 57.1013 176.645 -62.4142 -57.2581 62.2856 -176.7735 -178.4102 1.6298 -0.1059 179.9342 178.4092 -1.6194 0.1067 -179.922 0.0252 -179.8274 179.9853 0.1327 -0.0268 179.8329 -179.9983 -0.1385 0.0566 -179.7987 179.9086 0.0533 -0.0557 179.7995 -179.915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 24 24 24 1.00e+00 60 F 0.000000 1.545087 0.000000 2.123531 1.545292 0.000000 1.098709 2.274718 3.032804 0.000000 1.103875 2.215103 2.736593 1.799245 0.000000 3.032726 2.275001 1.098730 3.762827 3.787918 0.000000 2.736646 2.215185 1.103838 3.787999 2.952905 1.799288 0.000000 1.471028 2.104026 1.471155 2.169923 2.156793 2.169921 2.157055 0.000000 2.631530 1.503926 2.630430 3.345063 2.754506 3.343667 2.752860 3.421228 0.000000 3.835489 2.523298 3.096612 4.649555 3.941846 3.541703 2.900767 4.272903 1.399734 0.000000 3.095257 2.524477 3.831488 3.545183 2.893765 4.648234 3.932437 4.269422 1.399611 2.406848 0.000000 5.001508 3.808008 4.458261 5.767141 4.917067 4.914853 4.126707 5.579083 2.429092 1.394306 2.782989 0.000000 4.123135 2.731631 2.800120 4.994165 4.390372 2.951648 2.556817 4.187940 2.162315 1.093385 3.401355 2.153576 0.000000 4.458539 3.808837 4.997450 4.919226 4.123629 5.764599 4.908034 5.576479 2.429019 2.782866 1.394425 2.409970 3.876213 0.000000 2.795611 2.733943 4.118399 2.955927 2.539307 4.994448 4.377760 4.182018 2.162387 3.401482 1.093373 3.876321 4.310273 2.153542 0.000000 5.258519 4.314982 5.256002 5.882809 4.995597 5.879020 4.991714 6.132672 2.811340 2.417387 2.417472 1.394725 3.404006 1.394630 3.403958 0.000000 5.938204 4.678205 5.107670 6.750749 5.880270 5.414691 4.671045 6.352619 3.414949 2.155928 3.875307 1.092339 2.473357 3.402352 4.968652 2.160240 0.000000 5.106871 4.679418 5.933200 5.419820 4.664184 6.748472 5.868426 6.348562 3.414857 3.875171 2.156011 3.402327 4.968529 1.092325 2.473241 2.160099 4.308239 0.000000 6.321502 5.407082 6.318757 6.925756 5.996243 6.921525 5.992023 7.206060 3.903447 3.408182 3.408297 2.161423 4.305243 2.161387 4.305192 1.092112 2.492418 2.492325 0.000000 2.182918 1.101322 2.183066 2.462389 3.071305 2.462617 3.071312 2.659020 2.141357 3.026265 3.034604 4.272295 3.140711 4.278269 3.155373 4.783092 5.098634 5.107568 5.852742 0.000000 2.486465 3.370202 2.487202 3.103949 2.680503 3.104846 2.681705 1.388434 4.489559 5.244384 5.236720 6.470471 5.121331 6.464314 5.107714 7.005468 7.189657 7.179798 8.034714 4.038822 0.000000 2.955371 3.755052 2.957556 3.763891 2.641859 3.766873 2.645535 2.308519 4.478017 5.110028 5.096500 6.156553 5.084647 6.145359 5.060702 6.617157 6.837298 6.819337 7.566050 4.666021 1.357024 0.000000 3.621816 4.178611 2.916091 4.225507 3.948684 3.110919 3.029485 2.237544 5.337531 5.855517 6.280008 7.122248 5.489998 7.475659 6.274600 7.848726 7.700186 8.277462 8.871857 4.723145 1.333809 2.148522 0.000000 2.915993 4.178573 3.622245 3.110004 3.030115 4.225298 3.950242 2.237387 5.338706 6.288036 5.850473 7.483436 6.286735 7.119307 5.478725 7.851601 8.288584 7.693884 8.875126 4.722405 1.333883 2.148400 2.173648 0.000000 1.8287235 0.3193590 0.3063468 1 -740.593448207 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=986156953. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.35D-14 1.33D-09 XBig12= 5.58D+01 3.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.35D-14 1.33D-09 XBig12= 4.69D+00 2.48D-01. 72 vectors produced by pass 2 Test12= 1.35D-14 1.33D-09 XBig12= 8.98D-02 4.02D-02. 72 vectors produced by pass 3 Test12= 1.35D-14 1.33D-09 XBig12= 9.80D-04 4.35D-03. 72 vectors produced by pass 4 Test12= 1.35D-14 1.33D-09 XBig12= 8.85D-06 4.14D-04. 72 vectors produced by pass 5 Test12= 1.35D-14 1.33D-09 XBig12= 4.58D-08 3.01D-05. 66 vectors produced by pass 6 Test12= 1.35D-14 1.33D-09 XBig12= 2.35D-10 1.53D-06. 17 vectors produced by pass 7 Test12= 1.35D-14 1.33D-09 XBig12= 1.06D-12 9.05D-08. 3 vectors produced by pass 8 Test12= 1.35D-14 1.33D-09 XBig12= 4.24D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 518 with 75 vectors. Isotropic polarizability for W= 0.000000 124.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2729.500S 2025-02-19T01:02:44.000 -10.34302 -10.34300 -10.32246 -10.31685 -10.30817 -10.30816 -10.30757 -10.30753 -10.30591 -1.40989 -1.31772 -1.30435 -1.07817 -0.96091 -0.90109 -0.84381 -0.84345 -0.79484 -0.76729 -0.72052 -0.70052 -0.69038 -0.68929 -0.66311 -0.64607 -0.60873 -0.59226 -0.56876 -0.55873 -0.55421 -0.54798 -0.53174 -0.53039 -0.51936 -0.51212 -0.50161 -0.49801 -0.49062 -0.48296 -0.47522 -0.44188 -0.44045 -0.42748 -0.41476 -0.34737 -0.33848 -0.32733 0.05339 0.05363 0.13628 0.14945 0.15969 0.16868 0.16993 0.18770 0.20321 0.21266 0.22363 0.22990 0.23716 0.23899 0.25842 0.26863 0.28022 0.30696 0.33091 0.33558 0.34057 0.36958 0.37714 0.38740 0.39749 0.41512 0.43865 0.44398 0.48462 0.48910 0.50340 0.52818 0.53046 0.53184 0.54942 0.55781 0.55965 0.56266 0.57458 0.57959 0.58778 0.61949 0.63508 0.63959 0.64688 0.67908 0.69706 0.70326 0.71453 0.72065 0.72208 0.73171 0.73497 0.74628 0.75148 0.75900 0.76457 0.78118 0.78213 0.80261 0.81622 0.82560 0.83394 0.84170 0.88721 0.88835 0.90844 0.92114 0.95534 0.97232 0.99510 1.02947 1.04784 1.08917 1.08935 1.13884 1.15063 1.18924 1.19742 1.19864 1.25921 1.27839 1.32326 1.32706 1.34277 1.34387 1.35656 1.36436 1.36956 1.38555 1.40273 1.42104 1.42148 1.45135 1.51147 1.54238 1.56633 1.59492 1.61182 1.61371 1.65509 1.69793 1.72269 1.74665 1.75448 1.77073 1.77686 1.79713 1.80591 1.81132 1.81966 1.83240 1.83422 1.85708 1.86426 1.87690 1.88287 1.89939 1.91849 1.94243 1.94692 1.96358 1.96595 1.97689 2.00352 2.00670 2.02312 2.03805 2.04448 2.06184 2.06513 2.06709 2.07739 2.08185 2.13282 2.14649 2.15882 2.18170 2.21356 2.21584 2.24373 2.24501 2.25323 2.35408 2.36520 2.37787 2.38666 2.38794 2.42549 2.42623 2.43609 2.47222 2.56081 2.56187 2.59570 2.60762 2.67392 2.71079 2.71154 2.72234 2.73438 2.76894 2.81189 2.81603 2.87177 2.88053 2.90436 2.95803 2.96272 2.96954 3.02117 3.06449 3.07750 3.09204 3.09464 3.12132 3.13016 3.13564 3.13967 3.14635 3.16901 3.18994 3.20867 3.22403 3.31622 3.32572 3.35447 3.53528 3.64802 3.67946 3.71658 3.76389 3.94820 3.96163 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 C C C H H H H N C C C C H C H C H H H H C F F F 0.188844 -0.202165 0.188646 0.061814 0.047983 0.061778 0.048181 -0.444041 -0.000125 -0.045723 -0.046147 -0.025991 0.024548 -0.025970 0.024622 -0.027731 0.033195 0.033161 0.033647 0.076804 0.566545 -0.209412 -0.181180 -0.181280 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 9 10 11 12 14 16 21 22 23 24 C C C N C C C C C C C F F F 0.298640 -0.125360 0.298605 -0.444041 -0.000125 -0.021175 -0.021525 0.007204 0.007191 0.005916 0.566545 -0.209412 -0.181180 -0.181280 0.00000 88.080 14.639 135.589 12.772 -11.673 149.200 89.627 15.779 128.662 6.949 -3.175 134.297 -9.7152 -0.0008 0.0004 0.0009 5.1787 11.1865 31.4678 39.4352 53.5626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4587 39.4293 53.5570 145.5013 154.1243 205.0211 228.3029 271.9472 407.1646 413.2523 420.3065 456.3642 475.9029 521.6461 584.8881 625.3392 629.6046 634.3088 710.5310 727.4434 773.7950 793.9419 875.4511 907.5679 919.4674 950.2080 990.2750 1016.7234 1020.3297 1040.4421 1048.7162 1062.6333 1091.1421 1116.6423 1123.9922 1156.3121 1173.6034 1174.0744 1179.3218 1199.3393 1217.9755 1245.6588 1265.0877 1285.6888 1319.2419 1334.4560 1338.9919 1367.6874 1393.1158 1423.2440 1488.2076 1491.6407 1511.7888 1550.3337 1671.5236 1700.2177 3051.1860 3056.5741 3092.3391 3144.6446 3147.2223 3195.1843 3197.2260 3208.8061 3217.0233 3227.8452 4.4940 6.8687 8.4634 4.9911 3.0354 4.7557 3.6880 5.2809 4.7084 5.0195 2.9566 4.2021 5.3081 5.2459 2.6960 9.2853 8.9784 6.4182 5.3876 1.7310 2.7455 2.7642 1.2499 1.1935 4.3152 1.4514 2.6021 1.3777 5.4808 1.3312 3.1461 2.0329 3.1603 1.4854 2.8873 1.4785 1.1053 6.4470 2.9278 1.1110 1.3208 1.5395 1.3593 3.1636 1.8065 1.7380 1.6340 3.7072 3.5629 3.3814 1.1437 2.2057 1.1337 2.7023 6.3224 6.3344 1.0618 1.0654 1.0866 1.1061 1.1085 1.0883 1.0899 1.0917 1.0965 1.1010 0.0026 0.0063 0.0143 0.0623 0.0425 0.1178 0.1133 0.2301 0.4599 0.5051 0.3077 0.5156 0.7083 0.8410 0.5434 2.1393 2.0969 1.5215 1.6025 0.5397 0.9686 1.0266 0.5644 0.5792 2.1494 0.7721 1.5034 0.8391 3.3618 0.8490 2.0386 1.3525 2.2168 1.0912 2.1492 1.1647 0.8969 5.2360 2.3991 0.9416 1.1544 1.4074 1.2818 3.0811 1.8524 1.8235 1.7260 4.0858 4.0741 4.0356 1.4925 2.8915 1.5266 3.8267 10.4078 10.7885 5.8241 5.8648 6.1219 6.4447 6.4692 6.5463 6.5644 6.6227 6.6861 6.7588 0.1112 0.5043 0.1213 0.1556 0.7601 1.6010 10.4305 1.5266 2.5212 3.8369 0.1799 3.9407 1.7025 20.9752 4.2772 0.9237 5.2774 0.1168 0.4226 45.0331 26.4817 14.1395 0.0374 0.3142 17.9469 0.0307 11.8404 0.0010 1.2221 0.1073 10.5065 12.9051 143.1314 2.9457 67.8049 12.5679 0.1717 267.7803 0.4969 1.2045 11.1595 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