Gaussian 16 GINC-IRENE3390 ZOUBRITL MeQMeBF2-H- ES64L-G16RevC.01 5-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=5) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 138.8707064 -1 1 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,5.4,8.2,9.2/rA:17nC3C3NN2N2B4HCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.8694,1.7867,1.0134;3.063,.4409,.7535;2.0321,2.2197,.0413;1.7107,1.2152,-.7893;2.3278,.1524,-.3624;3.9528,-.623,1.5865;4.0958,-1.6888,.9972;1.4918,3.541,-.1804;2.2924,4.2613,-.362;.8496,3.4866,-1.0578;.9013,3.8655,.6791;5.2553,-.0301,1.8639;3.3351,-.8582,2.8842;3.4146,2.6611,2.0922;3.1398,2.2677,3.0727;4.5051,2.6789,2.0488;3.0456,3.6866,2.0165; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQMeBF2-H-_restart.log nprocshared=64 mem=30GB chk=MeQMeBF2-H-_restart.chk # opt=(CalcFC,maxstep=5) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=5,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 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 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=5,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQMeBF2-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 6 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.3843 1.3541 1.4919 1.3671 1.6179 1.3425 1.4446 1.301 1.2262 1.4577 1.4564 1.0921 1.0886 1.0921 1.0917 1.0915 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 12 13 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 105.2237 130.8822 123.8939 106.4532 128.2826 125.2584 110.6625 129.3431 119.9944 107.143 110.5176 112.8485 108.782 109.3717 109.9231 109.7093 105.9696 110.7636 107.3745 110.6853 109.3528 109.3443 109.2808 110.2603 110.2385 112.1231 107.0417 108.3896 108.6301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 4 7 12 13 7 12 13 5 5 9 10 11 9 10 11 2 0.0502 -179.099 -179.825 1.0259 -0.0471 179.9884 179.8392 -0.1253 -58.2608 59.7115 -179.1292 121.8844 -120.1434 1.016 -0.0377 179.1444 -169.3912 -47.1243 68.1919 11.6081 133.8751 -110.8088 0.0248 179.9932 61.2601 -179.401 -60.194 -118.7016 0.6373 119.8443 0.0088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00170 0.00467 0.00883 0.01339 0.01548 0.05330 0.05636 0.05741 0.05921 0.06049 0.06239 0.07084 0.09297 0.12246 0.12386 0.12852 0.13133 0.13363 0.15025 0.15705 0.16385 0.17725 0.18155 0.18701 0.19657 0.19910 0.22689 0.23270 0.27855 0.28515 0.30933 0.32198 0.33868 0.34029 0.34184 0.34615 0.34764 0.35370 0.36127 0.38913 0.42635 0.45462 0.54909 0.56346 -5.36106383e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.61361 2.55844 2.81396 2.58684 3.05803 2.53588 2.72693 2.45827 2.31645 2.75722 2.75037 2.06480 2.05702 2.06445 2.05821 2.06958 2.06958 1.83772 2.29721 2.14825 1.85666 2.23731 2.18922 1.93190 2.24264 2.10861 1.86957 1.92893 1.97201 1.89544 1.90979 1.91769 1.91551 1.84926 1.92982 1.87995 1.92950 1.90947 1.90477 1.91009 1.89848 1.94828 1.94806 1.88915 1.89507 1.88326 -0.00109 -3.13937 3.13825 -0.00004 0.00037 -3.13126 -3.13920 0.01235 0.05009 2.13346 -2.04048 -3.09410 -1.01074 1.09851 0.00148 3.13988 -2.95143 -0.81916 1.19193 0.19406 2.32633 -1.94577 0.00053 3.13304 1.06013 -3.13743 -1.05123 -2.07061 0.01502 2.10122 -0.00125 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00006 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00005 -0.00003 -0.00001 0.00017 0.00004 0.00021 0.00027 0.00029 0.00025 0.00021 0.00023 0.00020 0.00001 -0.00001 0.00022 0.00021 0.00025 0.00025 0.00024 0.00028 0.00001 -0.00015 0.00057 0.00057 0.00057 0.00077 0.00076 0.00076 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00006 -0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00009 0.00006 0.00014 -0.00001 -0.00005 -0.00006 -0.00010 -0.00005 -0.00001 -0.00002 0.00001 0.00005 0.00003 -0.00000 -0.00008 0.00014 0.00017 0.00018 0.00023 0.00026 0.00027 0.00001 0.00005 -0.00005 -0.00005 -0.00005 -0.00009 -0.00009 -0.00010 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00008 -0.00008 -0.00001 0.00011 -0.00011 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00000 -0.00005 0.00002 0.00003 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00011 0.00001 0.00011 -0.00002 0.00011 -0.00002 0.00011 0.00022 0.00029 0.00023 0.00022 0.00029 0.00023 0.00001 -0.00009 0.00036 0.00037 0.00043 0.00048 0.00050 0.00055 0.00003 -0.00010 0.00053 0.00052 0.00051 0.00068 0.00067 0.00066 -0.00002 2.61362 2.55845 2.81397 2.58685 3.05805 2.53587 2.72693 2.45826 2.31644 2.75721 2.75039 2.06480 2.05702 2.06445 2.05821 2.06957 2.06958 1.83772 2.29730 2.14817 1.85665 2.23742 2.18911 1.93190 2.24264 2.10859 1.86957 1.92894 1.97198 1.89549 1.90980 1.91769 1.91547 1.84929 1.92985 1.87995 1.92948 1.90945 1.90477 1.91009 1.89852 1.94827 1.94804 1.88918 1.89505 1.88323 -0.00108 -3.13926 3.13825 0.00007 0.00035 -3.13114 -3.13922 0.01247 0.05031 2.13374 -2.04025 -3.09388 -1.01045 1.09874 0.00149 3.13979 -2.95107 -0.81879 1.19236 0.19454 2.32682 -1.94522 0.00056 3.13295 1.06066 -3.13691 -1.05072 -2.06993 0.01568 2.10188 -0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001256 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.953269e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 6 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.3831 1.3539 1.4891 1.3689 1.6182 1.3419 1.443 1.3009 1.2258 1.4591 1.4554 1.0926 1.0885 1.0925 1.0892 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 12 13 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 105.2939 131.6206 123.0854 106.3785 128.1884 125.4328 110.6896 128.4936 120.8143 107.1184 110.5195 112.9877 108.6009 109.4227 109.8758 109.7509 105.9549 110.5705 107.7133 110.5522 109.4044 109.135 109.4401 108.775 111.628 111.6156 108.2404 108.5796 107.9029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 4 7 12 13 7 12 13 5 5 9 10 11 9 10 11 -0.0623 -179.8727 179.8083 -0.0021 0.0214 -179.4078 -179.8631 0.7078 2.87 122.2381 -116.9109 -177.279 -57.9109 62.9401 0.0849 179.902 -169.1047 -46.9344 68.2924 11.1185 133.2888 -111.4844 0.0304 179.5102 60.7412 -179.7613 -60.231 -118.637 0.8605 120.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,5.4,8.2,9.2/rA:17nC3C3NN2N2B4HCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.8694,1.7867,1.0134;3.063,.4409,.7535;2.0321,2.2198,.0413;1.7107,1.2152,-.7893;2.3278,.1524,-.3624;3.9528,-.623,1.5865;4.0958,-1.6888,.9972;1.4918,3.541,-.1804;2.2924,4.2613,-.362;.8496,3.4866,-1.0578;.9013,3.8655,.6791;5.2553,-.0301,1.8639;3.3351,-.8582,2.8842;3.4146,2.6611,2.0922;3.1398,2.2677,3.0727;4.5051,2.6789,2.0488;3.0456,3.6866,2.0165; 0.000000 1.384273 0.000000 1.354106 2.175830 0.000000 2.217817 2.192751 1.342464 0.000000 2.203879 1.367075 2.127049 1.300975 0.000000 2.703485 1.617890 3.762706 3.748339 2.653304 0.000000 3.685586 2.379463 4.522125 4.160951 2.892156 1.226217 0.000000 2.529941 3.598812 1.444576 2.414119 3.494948 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177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10440 0.88478 0.19298 0.23997 0.20253 0.75623 0.47213 0.53732 0.48168 0.41243 0.25467 0.21204 0.19070 -0.12807 -0.01082 0.09848 -0.00317 0.01863 0.01496 0.02368 0.01792 0.01554 1.10454 0.88465 0.19489 0.23168 0.20061 0.76748 0.47717 0.52985 0.48074 0.51336 0.27905 0.18105 0.19942 0.12386 0.05383 -0.04206 0.12060 0.01694 0.01362 0.01544 0.01469 0.01220 1.09537 0.89598 0.27845 0.24813 0.26533 0.86484 0.63133 0.57915 0.60811 0.61843 0.45080 0.30097 0.36270 -0.27841 -0.06593 -0.08906 -0.10262 0.01214 0.00654 0.01303 0.01011 0.01014 1.09592 0.89548 0.26001 0.20882 0.26671 0.92841 0.58846 0.50380 0.60261 0.79230 0.39676 0.13696 0.35023 -0.09547 0.03984 0.06097 0.05764 0.00822 0.00727 0.01919 0.00941 0.01399 1.09580 0.89554 0.21992 0.28041 0.24786 0.91127 0.51659 0.62585 0.56765 0.78737 0.33634 0.34049 0.33579 0.00559 -0.01104 0.02754 -0.02872 0.01002 0.00536 0.01058 0.01006 0.01125 1.13249 0.85519 0.12760 0.17813 0.13796 0.61456 0.29054 0.39593 0.31260 0.08000 0.07132 0.13210 0.06618 -0.01756 -0.00211 0.00331 0.01000 0.04382 0.05413 0.04629 0.04146 0.04363 0.26629 0.56462 0.30343 0.01959 0.00100 0.00692 0.00310 1.10432 0.88496 0.22129 0.18950 0.22926 0.73772 0.52750 0.47073 0.54158 0.48263 0.31410 0.17140 0.35153 0.10857 0.01355 -0.01188 0.02151 0.00983 0.01145 0.00878 0.01147 0.01909 0.27220 0.47981 0.04648 -0.01041 0.00894 0.00735 0.00525 0.27069 0.46785 0.04395 0.01062 0.00780 0.00336 0.01074 0.27218 0.47971 0.04761 -0.01006 0.00729 0.00423 0.01005 1.07784 0.91687 0.36834 0.40419 0.40748 1.07145 0.75084 0.80196 0.80547 0.89022 0.53681 0.62139 0.64089 -0.06503 0.04988 0.03777 0.05980 0.00032 0.00044 0.00012 0.00070 0.00075 1.07784 0.91687 0.40182 0.41191 0.36611 1.07167 0.79839 0.81230 0.74755 0.89046 0.62047 0.64232 0.53362 -0.08348 0.06690 0.05291 0.02905 0.00085 0.00076 0.00049 0.00011 0.00012 1.10421 0.88503 0.22068 0.21401 0.21422 0.73059 0.52674 0.51243 0.51818 0.47247 0.34268 0.28686 0.29350 0.35023 -0.01281 0.04438 -0.01740 0.01351 0.00538 0.00852 0.01158 0.00607 0.26934 0.47674 0.03119 -0.00319 0.00551 0.00593 0.01149 0.26924 0.47269 0.03213 -0.00176 0.01338 0.00484 0.00474 0.27169 0.49057 0.07795 0.01140 0.00601 0.01226 0.00504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C N N N B H C H H H F F C H H H 0.011014 -0.373575 0.284479 -0.147525 -0.201503 0.382424 -0.164945 -0.418902 0.190379 0.184991 0.189006 -0.378502 -0.359056 -0.731094 0.202987 0.204729 0.125093 -1.00000 -17.7169 5.9624 -5.3048 19.4314 -135.5735 -51.6994 -82.0958 16.7846 -27.2628 8.3998 -45.7840 38.0902 7.6938 16.7846 -27.2628 8.3998 -881.9677 -150.0241 -210.5487 -167.2330 -12.8615 -184.4371 -256.9713 -48.7603 -54.8373 26.4802 -5356.2996 -1202.0431 -1003.3586 -230.1155 -1282.6778 -317.1757 -59.0515 -838.8986 -11.0512 -821.8798 -1067.7958 -371.5055 65.4196 -220.4322 -79.2970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,5.4,8.2,9.2/rA:17nC3C3NN2N2B4HCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.8638,1.777,1.0138;3.0207,.4225,.7822;2.0689,2.221,.0119;1.7361,1.2144,-.8108;2.3045,.139,-.3495;3.8666,-.6496,1.6503;3.9938,-1.7297,1.0848;1.5995,3.5631,-.2347;2.4414,4.2405,-.3965;.9786,3.5378,-1.1284;1.0071,3.9233,.6096;5.1799,-.0828,1.9381;3.2227,-.843,2.9411;3.3928,2.6648,2.086;4.0403,2.0798,2.7377;3.9796,3.4918,1.6723;2.5857,3.0935,2.6895; 0.000000 1.383061 0.000000 1.353868 2.175689 0.000000 2.217542 2.194200 1.341928 0.000000 2.203286 1.368897 2.126188 1.300861 0.000000 2.701666 1.618241 3.762492 3.751018 2.657274 0.000000 3.684954 2.381322 4.523748 4.166263 2.898769 1.225813 0.000000 2.519392 3.593977 1.443031 2.422194 3.497775 5.141925 5.957108 0.000000 2.869950 4.037591 2.093847 3.134766 4.104082 5.489460 6.344156 1.092643 0.000000 3.353169 4.186332 2.055008 2.464399 3.730518 5.796223 6.460382 1.088526 1.780184 0.000000 2.866649 4.042267 2.093482 3.144430 4.113910 5.492877 6.411175 1.092459 1.780420 1.780426 0.000000 3.110805 2.500765 4.323876 4.593309 3.681043 1.459059 2.201728 5.552674 5.625029 6.337422 5.935152 0.000000 3.272247 2.510656 4.393131 4.529823 3.554633 1.455435 2.196977 5.668672 6.131288 6.386592 5.750049 2.326929 0.000000 1.489082 2.620312 2.500273 3.638573 3.673575 3.376312 4.547005 3.067236 3.090438 4.113674 3.074904 3.280955 3.614531 0.000000 2.108938 2.758739 3.366990 4.318590 4.038654 2.943239 4.152988 4.122198 4.128993 5.142617 4.138579 2.571942 3.041888 1.089157 0.000000 2.149168 3.336496 2.832417 4.047875 4.258456 4.142989 5.254486 3.050601 2.684510 4.105063 3.186075 3.780060 4.579660 1.095172 1.769853 0.000000 2.149017 3.310749 2.863177 4.062581 4.247734 4.090414 5.274577 3.121466 3.295418 4.166063 2.739798 4.169299 3.995649 1.095173 1.773635 1.770934 0.000000 2.4346312 0.8960826 0.7578445 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1399445598. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.63D-14 1.85D-09 XBig12= 1.26D-01 6.15D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.63D-14 1.85D-09 XBig12= 1.32D-02 2.83D-02. 48 vectors produced by pass 2 Test12= 1.63D-14 1.85D-09 XBig12= 4.55D-04 4.43D-03. 48 vectors produced by pass 3 Test12= 1.63D-14 1.85D-09 XBig12= 7.32D-06 4.28D-04. 48 vectors produced by pass 4 Test12= 1.63D-14 1.85D-09 XBig12= 1.12D-07 4.88D-05. 48 vectors produced by pass 5 Test12= 1.63D-14 1.85D-09 XBig12= 1.12D-09 3.50D-06. 47 vectors produced by pass 6 Test12= 1.63D-14 1.85D-09 XBig12= 8.62D-12 3.36D-07. 23 vectors produced by pass 7 Test12= 1.63D-14 1.85D-09 XBig12= 5.68D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 358 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 83.427 -4.636 101.573 13.300 5.071 92.650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 7 7 7 5 1 6 1 1 1 9 9 6 1 1 1 0.000025728 0.000040400 0.000060705 -0.000014615 0.000038298 0.000041595 0.000088195 0.000015417 -0.000040517 -0.000024362 -0.000033362 -0.000018817 0.000013434 0.000002587 -0.000018037 0.000029990 0.000038677 0.000098688 -0.000013542 -0.000023950 -0.000019803 -0.000007338 -0.000013140 0.000004875 0.000012669 0.000003096 -0.000008395 0.000017155 0.000003274 -0.000016043 0.000003600 0.000002749 -0.000015767 -0.000031927 -0.000091340 -0.000069574 -0.000014823 -0.000009476 0.000010018 -0.000044428 -0.000037539 -0.000055561 -0.000029925 0.000009714 0.000038397 0.000007385 0.000029071 0.000002814 -0.000017197 0.000025523 0.000005421 0.000098688 0.000034770 7 -545.611369089 PT96628.500S Fri Mar 5 14:00:40 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 12 13 14 C C N N N B C F F C 0.011014 -0.373575 0.284479 -0.147525 -0.201503 0.217479 0.145473 -0.378502 -0.359056 -0.198285 -1.00000 -10.28830 -10.26031 -10.23931 -10.20260 -6.78390 -1.15783 -1.13726 -1.12972 -0.95628 -0.85161 -0.78149 -0.75577 -0.64859 -0.60645 -0.55097 -0.53509 -0.52026 -0.47022 -0.46249 -0.45952 -0.44873 -0.43953 -0.43546 -0.42654 -0.42405 -0.37287 -0.37128 -0.35127 -0.33096 -0.30196 -0.28597 -0.26767 -0.25502 0.07214 0.09307 0.10379 0.11397 0.12140 0.12195 0.13136 0.13642 0.14535 0.14854 0.15830 0.17167 0.17738 0.18302 0.18925 0.19535 0.19806 0.21232 0.21754 0.22271 0.23230 0.23932 0.24232 0.24766 0.25048 0.25117 0.26722 0.27467 0.28242 0.28907 0.30531 0.31079 0.31255 0.32210 0.32538 0.33767 0.34727 0.35955 0.36138 0.36663 0.37930 0.38366 0.38999 0.39302 0.39869 0.41232 0.42012 0.43311 0.43632 0.44609 0.45066 0.46777 0.47108 0.48039 0.48845 0.50349 0.50670 0.51141 0.52920 0.53863 0.55045 0.56379 0.56574 0.58594 0.59372 0.60458 0.63099 0.64358 0.65802 0.66773 0.67739 0.70237 0.71621 0.73011 0.74941 0.76178 0.76950 0.78628 0.80033 0.80995 0.81460 0.82692 0.83182 0.83947 0.89126 0.91858 0.94339 0.95258 0.96654 0.97308 1.00126 1.01908 1.03054 1.05701 1.06730 1.08064 1.10217 1.11584 1.13004 1.18332 1.19059 1.21160 1.22692 1.24605 1.28300 1.30335 1.39238 1.41937 1.42555 1.44622 1.47487 1.49674 1.51559 1.53235 1.55630 1.56533 1.59109 1.59479 1.60758 1.62978 1.63817 1.65103 1.65940 1.67233 1.68585 1.71223 1.72345 1.72691 1.74128 1.76276 1.77955 1.81062 1.84081 1.86396 1.91171 1.92290 1.94196 1.95761 1.97360 1.98543 2.03192 2.09658 2.10316 2.12763 2.16250 2.18655 2.21570 2.24925 2.25511 2.26583 2.30095 2.33392 2.36164 2.41983 2.42948 2.45184 2.47223 2.49420 2.51294 2.59043 2.61537 2.62018 2.63015 2.65282 2.69043 2.71076 2.72192 2.72612 2.76814 2.78613 2.82964 2.86234 2.86800 2.89248 2.92635 2.93356 2.94987 2.98958 3.02858 3.06963 3.11683 3.14016 3.20273 3.25040 3.31181 3.35791 3.49436 3.61722 3.68682 3.85120 3.87088 3.92043 3.92301 3.97026 3.97374 4.01046 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0.61890 0.45801 0.29987 0.35850 -0.25297 -0.06712 -0.10101 -0.10848 0.01204 0.00654 0.01338 0.01005 0.00986 1.09592 0.89548 0.25734 0.20876 0.26912 0.92861 0.58354 0.50394 0.60692 0.79285 0.39993 0.13231 0.34924 -0.09043 0.03577 0.06471 0.05231 0.00821 0.00717 0.01969 0.00907 0.01407 1.09580 0.89554 0.22013 0.28083 0.24714 0.91122 0.51668 0.62674 0.56647 0.78782 0.34799 0.33635 0.32942 -0.00011 -0.01310 0.03471 -0.03109 0.00995 0.00533 0.01091 0.01007 0.01086 1.13249 0.85519 0.12591 0.17961 0.13817 0.61467 0.28672 0.40007 0.31255 0.10320 0.06959 0.14718 0.06918 -0.01631 -0.00098 0.00808 0.01074 0.04366 0.05487 0.04543 0.04223 0.04211 0.26633 0.56491 0.30188 0.02612 0.00097 0.00710 0.00297 1.10432 0.88496 0.22300 0.18810 0.22900 0.73801 0.53103 0.46823 0.54129 0.47548 0.31975 0.16465 0.34479 0.09391 0.01094 -0.01222 0.00857 0.00991 0.01088 0.00917 0.01205 0.01866 0.27195 0.48095 0.05045 -0.00738 0.00951 0.00685 0.00527 0.27074 0.46888 0.04235 0.00476 0.00769 0.00326 0.01090 0.27195 0.48137 0.05117 -0.00603 0.00746 0.00436 0.00981 1.07784 0.91687 0.36766 0.40502 0.40730 1.07147 0.74995 0.80276 0.80535 0.89050 0.53471 0.62423 0.63983 -0.06979 0.04495 0.03796 0.06146 0.00031 0.00045 0.00011 0.00072 0.00072 1.07784 0.91687 0.40093 0.41247 0.36646 1.07173 0.79728 0.81316 0.74792 0.88989 0.61758 0.64303 0.53494 -0.08856 0.06749 0.05009 0.02840 0.00084 0.00080 0.00047 0.00012 0.00012 1.10422 0.88502 0.21831 0.21669 0.21377 0.72973 0.52019 0.52090 0.51533 0.47601 0.33518 0.30599 0.28988 0.28198 -0.02516 0.05593 -0.02153 0.00552 0.01197 0.01210 0.00347 0.01233 0.26881 0.46233 0.03499 -0.00022 0.00829 0.00776 0.00766 0.27016 0.48607 0.06444 0.00753 0.00741 0.00963 0.00571 0.27004 0.48477 0.05699 0.00451 0.00897 0.00626 0.00744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C N N N B H C H H H F F C H H H 0.056427 -0.462921 0.273716 -0.144528 -0.199637 0.335648 -0.170282 -0.374486 0.182400 0.191412 0.179912 -0.370384 -0.349872 -0.667841 0.210380 0.149038 0.161018 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.330964 -0.301963 -0.285972 -0.267667 -0.255023 0.072140 0.093066 0.103790 0.113973 0.121397 2.202579 1.708099 2.105445 1.848335 1.492040 0.138033 0.125244 0.162970 0.135350 0.394901 5.437130562337D+02 -17.2853 6.0314 -5.6601 19.1624 -132.4795 -51.7426 -83.3403 17.0630 -27.7421 8.3189 -43.2920 37.4449 5.8472 17.0630 -27.7421 8.3189 -860.8494 -149.0015 -217.4750 -164.8210 -11.9799 -183.9263 -257.9985 -47.8552 -56.9180 25.6962 -5181.2518 -1217.3363 -1053.8436 -236.8310 -1267.6267 -316.7788 -54.2424 -847.2235 0.6096 -803.4305 -1058.9212 -377.9941 65.8104 -225.9330 -82.0563 0 -545.6113691 4.283E-9 1.598E-5 -32.1865753,27.8393582,4.3472171,12.6859102,-20.6256085,6.1848704 C01 [X(C4H7B1F2N3)] -1.2066837 4.4551959 -0.3805081 -0.000000281 0.000001451 0.000002601 0.000017805 0.000005495 -0.000007014 -0.000010572 -0.000007653 0.000002509 0.000010112 -0.000009405 -0.000004008 0.000018843 -0.000002062 -0.000004115 0.000029116 0.000009790 -0.000013767 0.000044253 0.000015870 -0.000008267 -0.000024381 -0.000014039 0.000006623 -0.000033363 -0.000001997 0.000006724 -0.000023893 -0.000017947 0.000005167 -0.000029081 -0.000023787 0.000005496 0.000019711 0.000022956 0.000003114 0.000036053 -0.000003949 -0.000005311 0.000002633 0.000010812 -0.000004845 -0.000009686 0.000007315 0.000005745 -0.000029984 0.000014129 0.000003437 -0.000017285 -0.000006978 0.000005912 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,5.4,8.2,9.2/rA:17nC3C3NN2N2B4HCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.8638,1.777,1.0138;3.0207,.4225,.7822;2.0689,2.221,.0119;1.7361,1.2144,-.8108;2.3045,.139,-.3495;3.8666,-.6496,1.6503;3.9938,-1.7297,1.0848;1.5995,3.5631,-.2347;2.4414,4.2405,-.3965;.9786,3.5378,-1.1284;1.0071,3.9233,.6096;5.1799,-.0828,1.9381;3.2227,-.843,2.9411;3.3928,2.6648,2.086;4.0403,2.0799,2.7377;3.9796,3.4918,1.6723;2.5857,3.0935,2.6895; Gaussian 16 GINC-IRENE3390 ZOUBRITL MeQMeBF2-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.8707064 AuxInfo=1/0/N:14,8,1,2,6,12,13,5,4,3/E:(6,7)/CRV:3.3,4.3,5.4,8.2,9.2/rA:17nC3C3NN2N2B4HCHHHFFCHHH/rB:s1;s1;s3;s2s4;s2;s6;s3;s8;s8;s8;s6;s6;s1;s14;s14;s14;/rC:2.8638,1.777,1.0138;3.0207,.4225,.7822;2.0689,2.221,.0119;1.7361,1.2144,-.8108;2.3045,.139,-.3495;3.8666,-.6496,1.6503;3.9938,-1.7297,1.0848;1.5995,3.5631,-.2347;2.4414,4.2405,-.3965;.9786,3.5378,-1.1284;1.0071,3.9233,.6096;5.1799,-.0828,1.9381;3.2227,-.843,2.9411;3.3928,2.6648,2.086;4.0403,2.0798,2.7377;3.9796,3.4918,1.6723;2.5857,3.0935,2.6895; MeQMeBF2-H- 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 1 1 1 2 2 3 3 4 6 6 6 8 8 8 14 14 14 2 3 14 5 6 4 8 5 7 12 13 9 10 11 15 16 17 1.3831 1.3539 1.4891 1.3689 1.6182 1.3419 1.443 1.3009 1.2258 1.4591 1.4554 1.0926 1.0885 1.0925 1.0892 1.0952 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 4 3 2 2 2 2 7 7 12 3 3 3 9 9 10 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 3 14 14 5 6 6 4 8 8 5 4 7 12 13 12 13 13 9 10 11 10 11 11 15 16 17 16 17 17 105.2939 131.6206 123.0854 106.3785 128.1884 125.4328 110.6896 128.4936 120.8143 107.1184 110.5195 112.9877 108.6009 109.4227 109.8758 109.7509 105.9549 110.5705 107.7133 110.5522 109.4044 109.135 109.4401 108.775 111.628 111.6156 108.2404 108.5796 107.9029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 2 2 14 14 2 2 2 3 3 3 1 6 1 1 1 5 5 5 1 8 1 1 1 4 4 4 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 2 2 2 2 3 3 3 3 14 14 14 14 14 14 5 5 6 6 6 6 6 6 4 4 8 8 8 8 8 8 5 5 6 5 6 4 8 4 8 15 16 17 15 16 17 4 4 7 12 13 7 12 13 5 5 9 10 11 9 10 11 2 -0.0623 -179.8727 179.8083 -0.0021 0.0214 -179.4078 -179.8631 0.7078 2.87 122.2381 -116.9109 -177.279 -57.9109 62.9401 0.0849 179.902 -169.1047 -46.9344 68.2924 11.1185 133.2888 -111.4844 0.0304 179.5102 60.7412 -179.7613 -60.231 -118.637 0.8605 120.3908 -0.0716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00106 0.00293 0.00798 0.01163 0.01433 0.04762 0.05606 0.05889 0.05972 0.06039 0.06088 0.06704 0.08892 0.10907 0.12327 0.12554 0.12846 0.13168 0.14956 0.15144 0.15250 0.17176 0.17820 0.17896 0.19414 0.19838 0.22153 0.22576 0.26502 0.27651 0.28635 0.32209 0.33194 0.33745 0.33827 0.34222 0.34859 0.35318 0.35816 0.38710 0.41193 0.45422 0.54737 0.56323 Angle between quadratic step and forces= 75.48 degrees. 1 2 3 0.00140271 0.00000131 0.00000000 0.00000123 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.61361 2.55844 2.81396 2.58684 3.05803 2.53588 2.72693 2.45827 2.31645 2.75722 2.75037 2.06480 2.05702 2.06445 2.05821 2.06958 2.06958 1.83772 2.29721 2.14825 1.85666 2.23731 2.18922 1.93190 2.24264 2.10861 1.86957 1.92893 1.97201 1.89544 1.90979 1.91769 1.91551 1.84926 1.92982 1.87995 1.92950 1.90947 1.90477 1.91009 1.89848 1.94828 1.94806 1.88915 1.89507 1.88326 -0.00109 -3.13937 3.13825 -0.00004 0.00037 -3.13126 -3.13920 0.01235 0.05009 2.13346 -2.04048 -3.09410 -1.01074 1.09851 0.00148 3.13988 -2.95143 -0.81916 1.19193 0.19406 2.32633 -1.94577 0.00053 3.13304 1.06013 -3.13743 -1.05123 -2.07061 0.01502 2.10122 -0.00125 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00007 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00008 0.00008 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00024 -0.00021 -0.00002 0.00047 -0.00046 0.00002 0.00003 -0.00005 -0.00000 0.00003 -0.00014 0.00014 0.00012 0.00003 -0.00022 0.00008 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00001 -0.00007 0.00009 -0.00006 -0.00006 0.00007 0.00043 -0.00002 0.00034 -0.00008 -0.00030 0.00000 -0.00021 0.00161 0.00179 0.00166 0.00150 0.00169 0.00155 -0.00004 -0.00039 0.00210 0.00215 0.00239 0.00253 0.00258 0.00282 0.00006 0.00025 -0.00036 -0.00038 -0.00040 -0.00059 -0.00061 -0.00063 -0.00001 0.00005 0.00004 0.00007 0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 -0.00008 0.00008 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00024 -0.00021 -0.00002 0.00047 -0.00046 0.00002 0.00003 -0.00005 -0.00000 0.00003 -0.00014 0.00014 0.00012 0.00003 -0.00022 0.00008 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00001 -0.00007 0.00009 -0.00006 -0.00006 0.00007 0.00043 -0.00002 0.00034 -0.00008 -0.00030 0.00000 -0.00021 0.00161 0.00179 0.00166 0.00150 0.00169 0.00155 -0.00004 -0.00039 0.00210 0.00215 0.00239 0.00253 0.00258 0.00282 0.00006 0.00025 -0.00036 -0.00038 -0.00040 -0.00059 -0.00061 -0.00063 -0.00001 2.61365 2.55848 2.81403 2.58686 3.05807 2.53585 2.72693 2.45824 2.31643 2.75714 2.75045 2.06479 2.05702 2.06445 2.05823 2.06956 2.06959 1.83769 2.29745 2.14804 1.85664 2.23778 2.18876 1.93192 2.24267 2.10856 1.86957 1.92895 1.97187 1.89559 1.90990 1.91772 1.91530 1.84935 1.92983 1.87993 1.92951 1.90946 1.90478 1.91008 1.89860 1.94827 1.94799 1.88925 1.89501 1.88320 -0.00101 -3.13894 3.13823 0.00031 0.00029 -3.13155 -3.13920 0.01214 0.05170 2.13525 -2.03882 -3.09260 -1.00905 1.10006 0.00144 3.13949 -2.94933 -0.81701 1.19432 0.19658 2.32890 -1.94295 0.00059 3.13330 1.05977 -3.13780 -1.05163 -2.07120 0.01441 2.10058 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.005544 0.001403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.303156e-08 0.000000 1.383061 0.000000 1.353868 2.175689 0.000000 2.217542 2.194200 1.341928 0.000000 2.203286 1.368897 2.126188 1.300861 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4.142989 5.254486 3.050601 2.684510 4.105063 3.186075 3.780060 4.579660 1.095172 1.769853 0.000000 2.149017 3.310749 2.863177 4.062581 4.247734 4.090414 5.274577 3.121466 3.295418 4.166063 2.739798 4.169299 3.995649 1.095173 1.773635 1.770934 0.000000 2.4346312 0.8960826 0.7578445 1 -545.611369089 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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=1399445598. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.63D-14 1.85D-09 XBig12= 4.22D+01 1.64D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.63D-14 1.85D-09 XBig12= 8.31D+00 6.66D-01. 51 vectors produced by pass 2 Test12= 1.63D-14 1.85D-09 XBig12= 1.68D-01 5.23D-02. 51 vectors produced by pass 3 Test12= 1.63D-14 1.85D-09 XBig12= 2.64D-03 6.46D-03. 51 vectors produced by pass 4 Test12= 1.63D-14 1.85D-09 XBig12= 4.53D-05 7.26D-04. 51 vectors produced by pass 5 Test12= 1.63D-14 1.85D-09 XBig12= 3.77D-07 5.19D-05. 50 vectors produced by pass 6 Test12= 1.63D-14 1.85D-09 XBig12= 2.53D-09 4.55D-06. 22 vectors produced by pass 7 Test12= 1.63D-14 1.85D-09 XBig12= 1.65D-11 3.62D-07. 3 vectors produced by pass 8 Test12= 1.63D-14 1.85D-09 XBig12= 1.03D-13 3.51D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 1.85D-09 XBig12= 5.86D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.28D-15 Solved reduced A of dimension 382 with 54 vectors. Isotropic polarizability for W= 0.000000 98.35 Bohr**3. 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0.02727 -0.01084 -0.01373 0.04178 0.00167 0.00113 0.01074 -0.00375 -0.01287 0.00191 0.04833 -0.01927 -0.02380 0.07173 0.02518 0.02605 0.01596 0.03305 -0.06630 0.00478 0.03315 -0.01072 -0.02345 0.05389 -0.43220 -0.63109 -0.03897 -0.42484 0.27275 0.00609 -0.00965 -0.00802 0.00153 0.02437 -0.81104 -2.43119 -2.14395 -0.52390 -1.59261 0.00051 0.00124 -0.00109 0.00021 0.00112 0.00592 0.00613 0.00491 0.00249 0.00260 -0.00000 -0.00096 -0.00105 -0.00059 -0.00129 -0.00154 -0.00159 -0.00434 -0.00023 -0.00218 0.00118 0.00004 0.00056 0.00037 -0.00033 -0.00320 -0.00318 -0.00271 0.00028 -0.00354 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10440 0.88476 0.19254 0.24091 0.20261 0.75657 0.47234 0.53803 0.48093 0.41023 0.27090 0.18570 0.19177 -0.19233 -0.01232 0.11819 0.00691 0.01840 0.01567 0.02465 0.01643 0.01628 1.10455 0.88464 0.19175 0.23277 0.20191 0.76859 0.47154 0.53164 0.48288 0.51179 0.28170 0.18667 0.18519 0.21289 0.04984 -0.04222 0.13381 0.01746 0.01338 0.01566 0.01435 0.01212 1.09536 0.89598 0.28040 0.24728 0.26514 0.86429 0.63515 0.57752 0.60759 0.61890 0.45801 0.29987 0.35850 -0.25297 -0.06712 -0.10101 -0.10848 0.01204 0.00654 0.01338 0.01005 0.00986 1.09592 0.89548 0.25734 0.20876 0.26912 0.92861 0.58354 0.50394 0.60692 0.79285 0.39993 0.13231 0.34924 -0.09043 0.03577 0.06471 0.05231 0.00821 0.00717 0.01969 0.00907 0.01407 1.09580 0.89554 0.22013 0.28083 0.24714 0.91122 0.51668 0.62674 0.56647 0.78782 0.34799 0.33635 0.32942 -0.00011 -0.01310 0.03471 -0.03109 0.00995 0.00533 0.01091 0.01007 0.01086 1.13249 0.85519 0.12591 0.17961 0.13817 0.61467 0.28672 0.40007 0.31255 0.10320 0.06959 0.14718 0.06918 -0.01631 -0.00098 0.00808 0.01074 0.04366 0.05487 0.04543 0.04223 0.04211 0.26633 0.56491 0.30188 0.02612 0.00097 0.00710 0.00297 1.10432 0.88496 0.22300 0.18810 0.22900 0.73801 0.53103 0.46823 0.54129 0.47548 0.31975 0.16465 0.34479 0.09391 0.01094 -0.01222 0.00857 0.00991 0.01088 0.00917 0.01205 0.01866 0.27195 0.48095 0.05045 -0.00738 0.00951 0.00685 0.00527 0.27074 0.46888 0.04235 0.00476 0.00769 0.00326 0.01090 0.27195 0.48137 0.05117 -0.00603 0.00746 0.00436 0.00981 1.07784 0.91687 0.36766 0.40502 0.40730 1.07147 0.74995 0.80276 0.80535 0.89050 0.53471 0.62423 0.63983 -0.06979 0.04495 0.03796 0.06146 0.00031 0.00045 0.00011 0.00072 0.00072 1.07784 0.91687 0.40093 0.41247 0.36646 1.07173 0.79728 0.81316 0.74792 0.88989 0.61758 0.64303 0.53494 -0.08856 0.06749 0.05009 0.02840 0.00084 0.00080 0.00047 0.00012 0.00012 1.10422 0.88502 0.21831 0.21669 0.21377 0.72973 0.52019 0.52090 0.51533 0.47601 0.33518 0.30599 0.28988 0.28198 -0.02516 0.05593 -0.02153 0.00552 0.01197 0.01210 0.00347 0.01233 0.26881 0.46233 0.03499 -0.00022 0.00829 0.00776 0.00766 0.27016 0.48607 0.06444 0.00753 0.00741 0.00963 0.00571 0.27004 0.48477 0.05699 0.00451 0.00897 0.00626 0.00744 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C N N N B H C H H H F F C H H H 0.056427 -0.462922 0.273716 -0.144528 -0.199637 0.335648 -0.170282 -0.374486 0.182400 0.191412 0.179912 -0.370384 -0.349872 -0.667841 0.210380 0.149038 0.161018 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 12 13 14 C C N N N B C F F C 0.056427 -0.462922 0.273716 -0.144528 -0.199637 0.165366 0.179239 -0.370384 -0.349872 -0.147405 -1.00000 84.110 -7.944 114.862 15.584 3.676 96.081 81.899 -3.812 103.309 12.268 4.868 92.327 -24.4312 -0.0006 0.0005 0.0007 16.2632 42.0713 54.4142 102.9379 112.4487 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6583 102.8965 112.3046 131.4107 160.2007 205.3412 262.0605 269.9794 302.8321 410.5547 446.5900 484.0198 656.6610 686.7548 698.9982 762.2062 792.9949 844.9173 888.0010 992.3236 1050.0276 1073.7951 1085.4877 1128.4359 1152.8325 1158.2957 1222.8136 1289.2199 1317.8849 1385.4931 1416.3835 1449.8482 1469.9497 1486.2741 1500.2486 1505.0340 1540.4093 1599.6148 2365.6430 3033.1422 3052.8082 3088.7257 3121.6391 3161.6720 3170.3778 5.7987 4.5129 1.0695 4.9118 1.0916 4.8128 2.6126 3.6096 10.2577 7.2052 4.4992 7.0202 4.8423 6.2223 4.0034 10.0243 3.9460 5.4264 5.8494 2.0529 2.0047 1.4586 1.4405 1.3406 1.3214 2.8376 5.2595 4.5596 8.4259 5.7189 1.3573 1.2573 1.2222 1.0416 1.0450 1.1279 3.4601 7.5176 1.0813 1.0400 1.0345 1.1012 1.1054 1.0977 1.1024 0.0039 0.0282 0.0079 0.0500 0.0165 0.1196 0.1057 0.1550 0.5542 0.7155 0.5287 0.9690 1.2302 1.7290 1.1525 3.4312 1.4620 2.2824 2.7176 1.1910 1.3023 0.9909 1.0000 1.0058 1.0347 2.2431 4.6336 4.4651 8.6222 6.4680 1.6043 1.5572 1.5560 1.3557 1.3858 1.5053 4.8374 11.3334 3.5652 5.6372 5.6805 6.1897 6.3467 6.4651 6.5282 3.3789 1.2929 0.1884 9.3773 0.7026 0.9912 2.5733 0.2326 4.4234 1.6075 4.1454 0.2886 10.7144 2.7088 7.8364 9.2442 58.5781 202.5960 152.3777 10.0625 26.5028 0.5946 178.5065 119.1000 0.4132 97.6571 13.6506 44.6443 74.9763 5.9727 7.0651 1.7601 33.3655 3.9269 22.6936 6.2162 43.2018 14.1538 535.9426 56.5760 58.6212 30.5043 20.9358 1.9956 5.5971 -0.09 -0.06 0.05 -0.06 -0.05 -0.01 0.02 -0.01 -0.01 0.10 0.03 -0.09 0.06 0.01 -0.09 -0.06 -0.02 0.03 -0.25 -0.12 0.19 0.04 0.01 0.03 0.06 0.03 0.21 0.18 0.07 -0.07 -0.09 -0.06 -0.04 0.04 -0.11 -0.23 0.09 0.28 0.16 -0.18 -0.15 0.16 -0.38 -0.24 0.27 -0.00 -0.21 0.29 -0.24 -0.06 0.02 0.10 -0.01 -0.07 0.13 0.00 -0.11 0.01 -0.02 -0.00 0.01 -0.01 -0.01 0.08 0.00 -0.08 0.00 0.00 0.01 -0.05 -0.07 0.13 -0.23 -0.06 0.19 -0.35 0.09 0.16 -0.34 -0.07 0.27 -0.17 -0.25 0.31 0.03 -0.11 0.09 -0.16 0.21 -0.03 0.13 -0.04 -0.06 0.27 -0.03 -0.19 -0.00 0.06 -0.07 0.16 -0.17 0.07 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 -0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 -0.03 0.12 0.57 0.43 0.09 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