Gaussian 16 GINC-IRENE6069 PENASFRA f_quinoline_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 170.91080639999996 1 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHNBFFH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s16;/rC:-1.0369,1.7484,-.1348;-.9375,.374,-.0749;.3833,-.1262,.0096;1.5376,.6992,.0017;1.3573,2.1002,-.0735;.0872,2.6063,-.1312;-2.0258,2.1915,-.1907;2.804,.0847,.0746;2.2264,2.7478,-.0794;-.064,3.6787,-.1803;2.9247,-1.2833,.1603;1.7655,-2.0561,.1876;3.6913,.7089,.0644;3.8891,-1.7679,.2175;1.7786,-3.1343,.2745;.579,-1.4807,.114;-2.2669,-.5739,-.2037;-3.3356,-.003,.5285;-1.965,-1.8988,.3881;-.2957,-2.0247,.1804; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_quinoline_prot.log nprocshared=128 mem=30GB chk=f_quinoline_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 f_quinoline_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3794 1.4141 1.0851 1.4149 1.6378 1.4191 1.3725 1.4145 1.4095 1.3684 1.0839 1.0841 1.376 1.085 1.3935 1.0808 1.0817 1.3207 1.0321 1.4157 1.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 123.171 118.3423 118.4864 114.9678 120.9865 123.9047 123.5984 119.1131 117.2872 118.2078 118.4843 123.3073 119.1361 119.3252 121.5381 120.901 119.2807 119.8175 121.0328 118.9104 120.0567 118.6592 121.8251 119.5121 122.974 120.3069 116.718 124.215 113.8368 121.8778 109.7914 108.698 107.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 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 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 20 0.8169 -175.0292 -179.3879 4.766 0.3395 -179.9852 -179.4554 0.22 -1.5096 178.0663 174.1995 -6.2246 -41.0737 -158.9204 143.4643 25.6175 1.0394 -179.218 -178.5436 1.199 179.4026 -3.6062 -0.995 175.9963 0.2014 179.9157 -179.5279 0.1864 -0.4159 179.7186 179.3127 -0.5528 -0.8639 179.4625 179.4284 -0.2452 -0.6353 -179.9513 179.2286 -0.0874 -178.6898 0.8982 0.6424 -179.7696 -0.0652 -176.8241 179.5478 2.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00725 0.01378 0.01780 0.01913 0.01952 0.02052 0.02111 0.02152 0.02169 0.02196 0.02257 0.02300 0.02360 0.02408 0.02459 0.02486 0.07132 0.15705 0.15836 0.15995 0.15998 0.16000 0.16003 0.16016 0.21825 0.21982 0.22318 0.22790 0.23409 0.23496 0.24404 0.24596 0.24960 0.31183 0.35388 0.35404 0.35499 0.35522 0.35796 0.35896 0.36555 0.38882 0.41811 0.42195 0.42612 0.43032 0.44509 0.45481 0.46900 0.48068 0.49923 0.50186 0.51488 0.59629 -4.46187051e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.61328 2.66367 2.04843 2.68360 2.93159 2.67091 2.59130 2.68083 2.66530 2.58112 2.04803 2.04539 2.59967 2.04915 2.62387 2.04171 2.04440 2.51051 1.91988 2.48537 2.52769 2.13856 2.07255 2.07207 2.04317 2.07139 2.16862 2.11872 2.12103 2.04343 2.07246 2.07604 2.13469 2.09963 2.07232 2.11124 2.09382 2.08757 2.10179 2.11029 2.07612 2.09678 2.06829 2.12894 2.08595 2.14778 2.10338 2.03202 2.16493 2.05322 2.06503 2.12418 2.11321 2.04580 -0.00022 3.13926 3.14136 -0.00235 -0.00262 3.14059 3.13898 -0.00099 0.00323 -3.13765 -3.13612 0.00620 0.00115 -3.14075 3.14046 -0.00144 -0.00341 3.13748 3.13750 -0.00480 -3.13915 0.00160 0.00313 -3.13930 0.00050 -3.14059 -3.14036 0.00173 0.00365 -3.13916 -3.13867 0.00170 0.00243 -3.14080 -3.13968 0.00028 -0.00056 -3.14137 -3.14091 0.00146 3.13985 -0.00130 -0.00251 3.13953 -0.00005 -3.14080 -3.14122 0.00121 -0.00000 0.00000 0.00000 0.00001 0.00002 -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 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00010 0.00011 0.00012 0.00002 0.00003 -0.00007 -0.00018 -0.00013 -0.00009 -0.00004 -0.00002 0.00003 0.00009 0.00014 0.00041 0.00027 0.00030 0.00016 -0.00003 0.00006 -0.00008 0.00001 -0.00006 -0.00011 -0.00001 -0.00006 -0.00002 -0.00008 -0.00012 -0.00018 0.00000 -0.00005 0.00010 0.00004 0.00012 0.00007 0.00019 0.00014 -0.00002 0.00003 0.00004 0.00008 -0.00007 0.00002 -0.00011 -0.00003 -0.00000 0.00005 0.00008 0.00013 -0.00001 -0.00000 -0.00000 0.00002 0.00007 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00013 -0.00015 0.00005 -0.00004 -0.00001 -0.00003 -0.00006 0.00009 -0.00003 0.00004 -0.00002 0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00006 -0.00006 -0.00005 0.00010 -0.00020 -0.00009 0.00006 0.00016 0.00020 0.00005 -0.00006 -0.00021 0.00008 0.00013 -0.00003 0.00002 -0.00009 -0.00001 0.00002 0.00010 0.00004 0.00005 -0.00001 0.00001 -0.00010 -0.00025 -0.00005 -0.00020 -0.00005 -0.00003 -0.00006 -0.00004 0.00005 0.00009 0.00007 0.00010 -0.00007 0.00009 -0.00009 0.00007 -0.00007 -0.00006 -0.00010 -0.00009 -0.00001 0.00003 -0.00002 0.00001 0.00004 0.00019 0.00007 0.00022 0.00000 -0.00000 0.00001 0.00005 0.00012 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00010 -0.00010 0.00007 -0.00008 0.00001 -0.00006 -0.00002 0.00008 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00005 -0.00001 -0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00007 -0.00015 0.00022 -0.00008 -0.00007 0.00009 0.00009 0.00002 -0.00009 -0.00015 -0.00025 0.00006 0.00016 0.00006 0.00015 0.00032 0.00026 0.00032 0.00026 0.00001 0.00011 -0.00008 0.00002 -0.00016 -0.00036 -0.00007 -0.00027 -0.00007 -0.00011 -0.00018 -0.00022 0.00006 0.00003 0.00016 0.00014 0.00006 0.00016 0.00010 0.00020 -0.00009 -0.00003 -0.00006 -0.00001 -0.00008 0.00005 -0.00014 -0.00001 0.00003 0.00023 0.00015 0.00035 2.61328 2.66367 2.04844 2.68365 2.93170 2.67091 2.59128 2.68082 2.66529 2.58111 2.04804 2.04539 2.59968 2.04915 2.62387 2.04171 2.04440 2.51051 1.91986 2.48526 2.52758 2.13863 2.07247 2.07209 2.04312 2.07137 2.16870 2.11871 2.12107 2.04341 2.07249 2.07605 2.13464 2.09962 2.07231 2.11125 2.09379 2.08761 2.10179 2.11029 2.07611 2.09678 2.06828 2.12894 2.08597 2.14781 2.10338 2.03199 2.16495 2.05324 2.06500 2.12411 2.11306 2.04601 -0.00029 3.13919 3.14145 -0.00225 -0.00261 3.14050 3.13884 -0.00124 0.00329 -3.13749 -3.13606 0.00635 0.00147 -3.14049 3.14078 -0.00117 -0.00340 3.13760 3.13741 -0.00478 -3.13931 0.00125 0.00307 -3.13956 0.00043 -3.14070 -3.14054 0.00151 0.00371 -3.13913 -3.13850 0.00184 0.00249 -3.14063 -3.13958 0.00049 -0.00065 -3.14140 -3.14098 0.00146 3.13977 -0.00126 -0.00265 3.13951 -0.00001 -3.14056 -3.14107 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.000842 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.228447e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3829 1.4096 1.084 1.4201 1.5513 1.4134 1.3713 1.4186 1.4104 1.3659 1.0838 1.0824 1.3757 1.0844 1.3885 1.0804 1.0819 1.3285 1.016 1.3152 1.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 122.5306 118.7483 118.7211 117.0652 118.6819 124.2529 121.3937 121.5263 117.0799 118.743 118.9485 122.3086 120.2999 118.735 120.9651 119.9672 119.6089 120.4238 120.9105 118.953 120.1365 118.5044 121.9794 119.5162 123.0587 120.5149 116.4264 124.0413 117.6409 118.3178 121.7064 121.078 117.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 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 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 -0.0124 179.8662 179.9869 -0.1345 -0.1503 179.9426 179.8504 -0.0567 0.1848 -179.7738 -179.6864 0.355 0.0659 -179.9515 179.9352 -0.0822 -0.1952 179.7645 179.7653 -0.275 -179.86 0.0919 0.1796 -179.8684 0.0287 -179.9424 -179.9296 0.0993 0.2093 -179.8608 -179.8325 0.0974 0.1393 -179.9543 -179.8903 0.0161 -0.0321 -179.9871 -179.9612 0.0839 179.9 -0.0746 -0.1439 179.8816 -0.0027 -179.9544 -179.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 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 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 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5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 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 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 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 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 19 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 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 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|4 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|5 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|6 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|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10455 0.88459 0.24045 0.24022 0.14716 0.77052 0.54446 0.53796 0.38623 0.45966 0.25585 0.16220 0.30525 -0.28347 0.06919 0.00857 0.00941 0.00387 0.00501 0.01083 0.01980 0.02109 1.10430 0.88485 0.22743 0.23828 0.17856 0.74236 0.53118 0.53927 0.46276 0.49321 0.16182 0.24309 0.40428 0.26289 0.27360 0.10975 -0.02497 0.00395 0.00555 0.00728 0.01626 0.01965 1.10450 0.88473 0.24879 0.20725 0.17062 0.76710 0.56264 0.48758 0.44818 0.39071 0.11538 0.02943 0.30939 0.49897 0.23569 0.24640 0.09633 0.00602 0.01348 0.01581 0.03261 0.02612 1.10434 0.88483 0.23192 0.23660 0.17336 0.75898 0.52988 0.53883 0.45663 0.39738 0.16314 0.26710 0.36470 -0.31265 -0.12770 -0.02155 -0.10578 0.00453 0.00769 0.01107 0.02101 0.02650 1.10447 0.88461 0.24628 0.22986 0.15849 0.76489 0.54300 0.52732 0.41117 0.44726 0.22809 0.16132 0.32440 0.03782 0.13242 -0.08968 0.03049 0.00387 0.00751 0.00743 0.01905 0.02032 1.10441 0.88466 0.23881 0.23682 0.16392 0.75876 0.53283 0.53530 0.42614 0.45442 0.14176 0.25290 0.34520 0.24032 -0.01192 0.16277 0.00547 0.00373 0.00859 0.00444 0.02181 0.01842 0.27008 0.48050 -0.00945 -0.05058 0.01407 0.00599 0.00459 1.10456 0.88453 0.23817 0.24587 0.14372 0.77388 0.54217 0.54563 0.37863 0.45675 0.19153 0.16851 0.29487 -1.28943 -0.07171 -0.08137 0.03742 0.00385 0.00630 0.01000 0.01706 0.02295 0.26941 0.48401 -0.00296 -0.03317 0.01131 0.00845 0.00508 0.26980 0.48401 -0.00975 -0.04517 0.00421 0.01528 0.00522 1.10433 0.88467 0.23577 0.23830 0.17211 0.75227 0.53226 0.53219 0.44665 0.48594 0.26470 0.16720 0.35585 0.60206 0.14966 0.07351 -0.01155 0.00389 0.00529 0.00675 0.01632 0.02210 1.10455 0.88454 0.22746 0.24656 0.15424 0.77333 0.50596 0.55049 0.40231 0.44589 0.07192 0.20556 0.27942 -0.21881 -0.03978 0.10731 0.01997 0.00528 0.01937 0.00542 0.02831 0.02213 0.26856 0.48124 -0.01602 -0.07663 0.01208 0.00815 0.00428 0.26807 0.47801 -0.02298 -0.04366 0.01378 0.00606 0.00539 0.26797 0.47570 -0.02950 -0.06112 0.00312 0.01643 0.00457 1.09526 0.89584 0.26896 0.26208 0.27459 0.85191 0.61052 0.60097 0.62805 0.66531 0.32711 0.32118 0.53022 -0.14517 -0.08784 -0.08471 -0.04782 0.00252 0.00392 0.00513 0.00960 0.01181 1.13262 0.85419 0.21034 0.18677 0.07007 0.64415 0.37098 0.32791 0.19204 0.25656 0.03899 0.01111 0.07443 -0.05034 0.00525 0.00144 0.01213 0.01388 0.03959 0.04525 0.10570 0.10862 1.07784 0.91683 0.37220 0.41101 0.39661 1.07872 0.76608 0.81854 0.79350 0.87222 0.44282 0.57893 0.60643 -0.21486 0.00979 0.01071 0.02174 0.00063 0.00094 0.00019 0.00142 0.00160 1.07784 0.91683 0.41916 0.36281 0.39863 1.07590 0.82587 0.75173 0.79571 0.88364 0.63136 0.42934 0.61674 -0.19666 0.01753 0.00912 0.02728 0.00057 0.00001 0.00097 0.00178 0.00089 0.25922 0.38511 -0.07456 -0.01207 0.02037 0.01259 0.00993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H C H H C C H H H N B F F H 0.096599 -0.885337 -0.897747 0.389181 -0.200383 -0.529566 0.284800 1.376102 0.257873 0.276396 -1.040277 0.198547 0.318341 0.295340 0.322825 0.000566 0.348304 0.036084 -0.047076 0.399430 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.535000 -0.511988 -0.503835 -0.434227 -0.418426 -0.117262 -0.061012 -0.052701 -0.009348 0.004535 1.547685 1.813437 1.161198 1.182653 1.260302 1.430318 1.424513 1.381750 0.208548 0.162587 6.241120596036D+02 6.6837 -1.2776 0.3778 6.8152 -48.3009 -43.4517 -72.1802 -7.0415 0.8851 -2.1725 6.3434 11.1926 -17.5359 -7.0415 0.8851 -2.1725 49.4841 -9.0111 -13.1761 14.8901 -7.6043 -3.3500 -21.9828 -7.3854 -3.7637 -3.2734 -1426.3850 -769.5575 -80.3930 -6.9463 8.7178 -23.6232 13.7034 -3.1665 36.7652 -358.6391 -294.3348 -194.9400 4.7579 6.7445 17.3768 0 -626.3789415 4.97E-9 1.862E-5 4.7161398,8.321398,-13.0375378,-5.2352146,0.6580698,-1.6152041 C01 [X(C9H7B1F2N1)] 2.5068056 -0.4571728 0.012411 0.000020166 -0.000001802 -0.000004736 -0.000002847 0.000000621 -0.000004487 0.000013841 -0.000005768 0.000001370 -0.000006375 0.000001196 0.000014326 0.000004259 -0.000002179 0.000015612 -0.000003203 0.000008147 0.000027364 -0.000002825 -0.000001516 0.000012401 -0.000001900 0.000004653 0.000006651 0.000003362 0.000001226 0.000035546 0.000004458 0.000002026 0.000022522 -0.000000919 -0.000005681 -0.000002772 0.000002720 -0.000002376 -0.000004922 -0.000000669 0.000001037 0.000023177 -0.000000611 -0.000000459 -0.000000789 -0.000005476 -0.000001460 -0.000030389 -0.000003230 0.000006125 -0.000030640 -0.000090797 -0.000034249 -0.000016406 0.000040141 0.000006076 -0.000021483 0.000024856 0.000026057 -0.000029883 0.000005047 -0.000001674 -0.000012463 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHNBFFH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s16;/rC:-1.0465,1.7451,-.0561;-.9278,.3712,.0474;.3875,-.1633,.0782;1.5242,.674,.01;1.3336,2.0758,-.0954;.0724,2.5992,-.1291;-2.0381,2.1822,-.0822;2.8067,.0885,.0499;2.2053,2.7176,-.1486;-.0753,3.6683,-.2102;2.9582,-1.2753,.1491;1.8184,-2.0659,.21;3.6788,.7309,-.0001;3.9321,-1.742,.1811;1.8518,-3.1445,.2871;.611,-1.5127,.1745;-2.2198,-.484,.1249;-3.4148,.0645,.0933;-2.1609,-1.8164,.2268;-.2001,-2.1227,.222; Gaussian 16 GINC-IRENE6069 PENASFRA f_quinoline_prot AS64L-G16RevC.02 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 0 0 0 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHNBFFH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s16;/rC:-1.0465,1.7451,-.0561;-.9278,.3712,.0474;.3875,-.1633,.0782;1.5242,.674,.01;1.3336,2.0758,-.0954;.0724,2.5992,-.1291;-2.0381,2.1822,-.0822;2.8067,.0885,.0499;2.2053,2.7176,-.1486;-.0753,3.6683,-.2102;2.9582,-1.2753,.1491;1.8184,-2.0659,.21;3.6788,.7309,-.0001;3.9321,-1.742,.1811;1.8518,-3.1445,.2871;.611,-1.5127,.1745;-2.2198,-.484,.1249;-3.4148,.0645,.0933;-2.1609,-1.8164,.2268;-.2001,-2.1227,.222; f_quinoline_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3829 1.4096 1.084 1.4201 1.5513 1.4134 1.3713 1.4186 1.4104 1.3659 1.0838 1.0824 1.3757 1.0844 1.3885 1.0804 1.0819 1.3285 1.016 1.3152 1.3376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 122.5306 118.7483 118.7211 117.0652 118.6819 124.2529 121.3937 121.5263 117.0799 118.743 118.9485 122.3086 120.2999 118.735 120.9651 119.9672 119.6089 120.4238 120.9105 118.953 120.1365 118.5044 121.9794 119.5162 123.0587 120.5149 116.4264 124.0413 117.6409 118.3178 121.7064 121.078 117.2156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 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 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 20 -0.0124 179.8662 179.9869 -0.1345 -0.1503 179.9426 179.8504 -0.0567 0.1848 -179.7738 -179.6864 0.355 0.0659 -179.9515 179.9352 -0.0822 -0.1952 179.7645 179.7653 -0.275 -179.86 0.0919 0.1796 -179.8684 0.0287 -179.9424 -179.9296 0.0993 0.2093 -179.8608 -179.8325 0.0974 0.1393 -179.9543 -179.8903 0.0161 -0.0321 -179.9871 -179.9612 0.0839 179.9 -0.0746 -0.1439 179.8816 -0.0027 -179.9544 -179.9789 0.0694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00682 0.01204 0.01493 0.01557 0.01775 0.01791 0.01978 0.02148 0.02270 0.02373 0.02453 0.02539 0.02699 0.02871 0.02961 0.03128 0.07072 0.10949 0.11695 0.12245 0.12749 0.12818 0.13559 0.13839 0.15471 0.17661 0.18170 0.18682 0.19954 0.20326 0.20671 0.21777 0.25197 0.27429 0.29332 0.30473 0.36341 0.36458 0.36514 0.36776 0.37154 0.37310 0.38076 0.39530 0.41579 0.41896 0.45566 0.46515 0.48802 0.49141 0.51307 0.51562 0.53937 0.55391 Angle between quadratic step and forces= 62.42 degrees. 1 2 0.00018964 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.61328 2.66367 2.04843 2.68360 2.93159 2.67091 2.59130 2.68083 2.66530 2.58112 2.04803 2.04539 2.59967 2.04915 2.62387 2.04171 2.04440 2.51051 1.91988 2.48537 2.52769 2.13856 2.07255 2.07207 2.04317 2.07139 2.16862 2.11872 2.12103 2.04343 2.07246 2.07604 2.13469 2.09963 2.07232 2.11124 2.09382 2.08757 2.10179 2.11029 2.07612 2.09678 2.06829 2.12894 2.08595 2.14778 2.10338 2.03202 2.16493 2.05322 2.06503 2.12418 2.11321 2.04580 -0.00022 3.13926 3.14136 -0.00235 -0.00262 3.14059 3.13898 -0.00099 0.00323 -3.13765 -3.13612 0.00620 0.00115 -3.14075 3.14046 -0.00144 -0.00341 3.13748 3.13750 -0.00480 -3.13915 0.00160 0.00313 -3.13930 0.00050 -3.14059 -3.14036 0.00173 0.00365 -3.13916 -3.13867 0.00170 0.00243 -3.14080 -3.13968 0.00028 -0.00056 -3.14137 -3.14091 0.00146 3.13985 -0.00130 -0.00251 3.13953 -0.00005 -3.14080 -3.14122 0.00121 -0.00000 0.00000 0.00000 0.00001 0.00002 -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 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00003 0.00012 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00010 -0.00008 0.00007 -0.00007 -0.00000 -0.00006 -0.00001 0.00007 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00008 -0.00016 0.00024 -0.00010 -0.00011 0.00005 0.00004 0.00001 -0.00007 -0.00014 -0.00021 0.00011 0.00020 0.00012 0.00021 0.00031 0.00034 0.00030 0.00032 -0.00003 0.00008 -0.00012 -0.00001 -0.00015 -0.00040 -0.00006 -0.00032 -0.00007 -0.00009 -0.00018 -0.00020 0.00009 0.00008 0.00020 0.00019 0.00008 0.00015 0.00010 0.00018 -0.00011 -0.00007 -0.00009 -0.00005 -0.00007 0.00005 -0.00011 0.00001 0.00004 0.00030 0.00015 0.00041 -0.00000 0.00000 0.00001 0.00003 0.00012 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00010 -0.00008 0.00007 -0.00007 -0.00000 -0.00006 -0.00001 0.00007 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00008 -0.00016 0.00024 -0.00010 -0.00011 0.00005 0.00004 0.00001 -0.00007 -0.00014 -0.00021 0.00011 0.00020 0.00012 0.00021 0.00031 0.00034 0.00030 0.00032 -0.00003 0.00008 -0.00012 -0.00001 -0.00015 -0.00040 -0.00006 -0.00032 -0.00007 -0.00009 -0.00018 -0.00020 0.00009 0.00008 0.00020 0.00019 0.00008 0.00015 0.00010 0.00018 -0.00011 -0.00007 -0.00009 -0.00005 -0.00007 0.00005 -0.00011 0.00001 0.00004 0.00030 0.00015 0.00041 2.61328 2.66367 2.04844 2.68363 2.93171 2.67091 2.59127 2.68083 2.66529 2.58111 2.04803 2.04539 2.59968 2.04915 2.62386 2.04171 2.04440 2.51052 1.91986 2.48527 2.52761 2.13863 2.07248 2.07207 2.04312 2.07137 2.16869 2.11871 2.12106 2.04341 2.07249 2.07605 2.13465 2.09961 2.07231 2.11126 2.09379 2.08760 2.10179 2.11030 2.07611 2.09678 2.06828 2.12893 2.08597 2.14782 2.10338 2.03199 2.16495 2.05324 2.06499 2.12409 2.11305 2.04604 -0.00031 3.13915 3.14141 -0.00231 -0.00262 3.14052 3.13884 -0.00120 0.00333 -3.13745 -3.13600 0.00641 0.00146 -3.14041 3.14076 -0.00111 -0.00344 3.13756 3.13738 -0.00481 -3.13929 0.00120 0.00308 -3.13961 0.00043 -3.14068 -3.14054 0.00153 0.00375 -3.13909 -3.13846 0.00189 0.00251 -3.14064 -3.13957 0.00046 -0.00067 -3.14144 -3.14101 0.00141 3.13977 -0.00126 -0.00262 3.13953 -0.00001 -3.14050 -3.14107 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001097 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.406988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 20 18 19 1.3829 1.4096 1.084 1.4201 1.5513 1.4134 1.3713 1.4186 1.4104 1.3659 1.0838 1.0824 1.3757 1.0844 1.3885 1.0804 1.0819 1.3285 1.016 1.3152 1.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 20 20 18 19 19 122.5306 118.7483 118.7211 117.0652 118.6819 124.2529 121.3937 121.5263 117.0799 118.743 118.9485 122.3086 120.2999 118.735 120.9651 119.9672 119.6089 120.4238 120.9105 118.953 120.1365 118.5044 121.9794 119.5162 123.0587 120.5149 116.4264 124.0413 117.6409 118.3178 121.7064 121.078 117.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 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 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 18 19 5 8 5 8 12 20 12 20 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 20 3 -0.0124 179.8662 179.9869 -0.1345 -0.1503 179.9426 179.8504 -0.0567 0.1848 -179.7738 -179.6864 0.355 0.0659 -179.9515 179.9352 -0.0822 -0.1952 179.7645 179.7653 -0.275 -179.86 0.0919 0.1796 -179.8684 0.0287 -179.9424 -179.9296 0.0993 0.2093 -179.8608 -179.8325 0.0974 0.1393 -179.9543 -179.8903 0.0161 -0.0321 -179.9871 -179.9612 0.0839 179.9 -0.0746 -0.1439 179.8816 -0.0027 -179.9544 -179.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.382889 0.000000 2.390853 1.420101 0.000000 2.785689 2.470921 1.413384 0.000000 2.403286 2.835512 2.436922 1.418636 0.000000 1.409552 2.448599 2.788067 2.415229 1.365868 0.000000 1.083983 2.128228 3.377950 3.869508 3.373386 2.151822 0.000000 4.195571 3.745220 2.432424 1.410416 2.478032 3.716445 5.279516 0.000000 3.395350 3.919233 3.413947 2.159954 1.083771 2.136216 4.277516 2.704334 0.000000 2.160082 3.415328 3.870221 3.401929 2.129414 1.082373 2.465250 4.603173 2.471594 0.000000 5.020172 4.221646 2.801786 2.423888 3.732107 4.839033 6.080339 1.375686 4.074102 5.811232 0.000000 4.775140 3.675263 2.384287 2.762859 4.181124 4.992616 5.744945 2.375618 4.812470 6.053440 1.388495 0.000000 4.833270 4.620932 3.411526 2.155426 2.705172 4.063645 5.898836 1.084363 2.477971 4.771401 2.136878 3.365612 0.000000 6.082942 5.301146 3.881625 3.415273 4.626441 5.817109 7.149245 2.152719 4.793565 6.744174 1.080428 2.138554 2.492404 0.000000 5.694339 4.488150 3.327962 3.842473 5.259842 6.027334 6.606145 3.379344 5.888845 7.097565 2.176500 1.081850 4.294077 2.511161 0.000000 3.662521 2.435877 1.371255 2.375411 3.670487 4.158143 4.553752 2.720337 4.532285 5.240493 2.359259 1.328505 3.804691 3.328944 2.052951 0.000000 2.525525 1.551330 2.627405 3.920684 4.384968 3.850327 2.680436 5.059584 5.468692 4.685441 5.238189 4.337852 6.023777 6.279475 4.866456 3.012422 0.000000 2.907796 2.506194 3.809118 4.977108 5.160211 4.316774 2.531947 6.221668 6.219501 4.922576 6.512508 5.651403 7.125446 7.566205 6.170225 4.324534 1.315199 0.000000 3.742457 2.517554 3.041230 4.452917 5.240628 4.961010 4.012438 5.323195 6.305641 5.884135 5.148156 3.987106 6.375122 6.093568 4.227125 2.788982 1.337594 2.264511 0.000000 3.969026 2.603722 2.050643 3.292279 4.481051 4.742704 4.690727 3.736213 5.417653 5.808451 3.270777 2.019303 4.820576 4.149854 2.293118 1.015956 2.602706 3.890325 1.984567 0.000000 1.2940202 0.6968050 0.4529195 1 -626.378941531 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.06D-14 1.59D-09 XBig12= 8.73D+01 4.71D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.06D-14 1.59D-09 XBig12= 8.44D+00 4.71D-01. 60 vectors produced by pass 2 Test12= 2.06D-14 1.59D-09 XBig12= 2.25D-01 8.66D-02. 60 vectors produced by pass 3 Test12= 2.06D-14 1.59D-09 XBig12= 2.04D-03 4.84D-03. 60 vectors produced by pass 4 Test12= 2.06D-14 1.59D-09 XBig12= 1.39D-05 4.44D-04. 60 vectors produced by pass 5 Test12= 2.06D-14 1.59D-09 XBig12= 8.11D-08 2.96D-05. 60 vectors produced by pass 6 Test12= 2.06D-14 1.59D-09 XBig12= 4.40D-10 1.89D-06. 28 vectors produced by pass 7 Test12= 2.06D-14 1.59D-09 XBig12= 2.32D-12 1.54D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.59D-09 XBig12= 1.48D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 63 vectors. Isotropic polarizability for W= 0.000000 132.55 Bohr**3. 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3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 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 5 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 6 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 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 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 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 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 19 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 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 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 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|4 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|5 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|6 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|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 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10455 0.88459 0.24045 0.24022 0.14716 0.77052 0.54446 0.53796 0.38623 0.45966 0.25585 0.16220 0.30525 -0.28347 0.06919 0.00857 0.00941 0.00387 0.00501 0.01083 0.01980 0.02109 1.10430 0.88485 0.22743 0.23828 0.17856 0.74236 0.53118 0.53927 0.46276 0.49321 0.16182 0.24309 0.40428 0.26289 0.27360 0.10975 -0.02497 0.00395 0.00555 0.00728 0.01626 0.01965 1.10450 0.88473 0.24879 0.20725 0.17062 0.76710 0.56264 0.48758 0.44818 0.39071 0.11538 0.02943 0.30939 0.49897 0.23569 0.24640 0.09633 0.00602 0.01348 0.01581 0.03261 0.02612 1.10434 0.88483 0.23192 0.23660 0.17336 0.75898 0.52988 0.53883 0.45663 0.39738 0.16314 0.26710 0.36470 -0.31265 -0.12770 -0.02155 -0.10578 0.00453 0.00769 0.01107 0.02101 0.02650 1.10447 0.88461 0.24628 0.22986 0.15849 0.76489 0.54300 0.52732 0.41117 0.44726 0.22809 0.16132 0.32440 0.03782 0.13242 -0.08968 0.03049 0.00387 0.00751 0.00743 0.01905 0.02032 1.10441 0.88466 0.23881 0.23682 0.16392 0.75876 0.53283 0.53530 0.42614 0.45442 0.14176 0.25290 0.34520 0.24032 -0.01192 0.16277 0.00547 0.00373 0.00859 0.00444 0.02181 0.01842 0.27008 0.48050 -0.00945 -0.05058 0.01407 0.00599 0.00459 1.10456 0.88453 0.23817 0.24587 0.14372 0.77388 0.54217 0.54563 0.37863 0.45675 0.19153 0.16851 0.29487 -1.28943 -0.07171 -0.08137 0.03742 0.00385 0.00630 0.01000 0.01706 0.02295 0.26941 0.48401 -0.00296 -0.03317 0.01131 0.00845 0.00508 0.26980 0.48401 -0.00975 -0.04517 0.00421 0.01528 0.00522 1.10433 0.88467 0.23577 0.23830 0.17211 0.75227 0.53226 0.53219 0.44665 0.48594 0.26470 0.16720 0.35585 0.60206 0.14966 0.07351 -0.01155 0.00389 0.00529 0.00675 0.01632 0.02210 1.10455 0.88454 0.22746 0.24656 0.15424 0.77333 0.50596 0.55049 0.40231 0.44589 0.07192 0.20556 0.27942 -0.21881 -0.03978 0.10731 0.01997 0.00528 0.01937 0.00542 0.02831 0.02213 0.26856 0.48124 -0.01602 -0.07663 0.01208 0.00815 0.00428 0.26807 0.47801 -0.02298 -0.04366 0.01378 0.00606 0.00539 0.26797 0.47570 -0.02950 -0.06112 0.00312 0.01643 0.00457 1.09526 0.89584 0.26896 0.26208 0.27459 0.85191 0.61052 0.60097 0.62805 0.66531 0.32711 0.32118 0.53022 -0.14517 -0.08784 -0.08471 -0.04782 0.00252 0.00392 0.00513 0.00960 0.01181 1.13262 0.85419 0.21034 0.18677 0.07007 0.64415 0.37098 0.32791 0.19204 0.25656 0.03899 0.01111 0.07443 -0.05034 0.00525 0.00144 0.01213 0.01388 0.03959 0.04525 0.10570 0.10862 1.07784 0.91683 0.37220 0.41101 0.39661 1.07872 0.76608 0.81854 0.79350 0.87222 0.44282 0.57893 0.60643 -0.21486 0.00979 0.01071 0.02174 0.00063 0.00094 0.00019 0.00142 0.00160 1.07784 0.91683 0.41916 0.36281 0.39863 1.07590 0.82587 0.75173 0.79571 0.88364 0.63136 0.42934 0.61674 -0.19666 0.01753 0.00912 0.02728 0.00057 0.00001 0.00097 0.00178 0.00089 0.25922 0.38511 -0.07456 -0.01207 0.02037 0.01259 0.00993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H C H H C C H H H N B F F H 0.096599 -0.885337 -0.897748 0.389181 -0.200383 -0.529566 0.284800 1.376102 0.257873 0.276396 -1.040277 0.198547 0.318341 0.295340 0.322825 0.000566 0.348304 0.036084 -0.047076 0.399430 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 C C C C C C C C C N B F F 0.381399 -0.885337 -0.897748 0.389181 0.057490 -0.253170 1.694442 -0.744937 0.521372 0.399996 0.348304 0.036084 -0.047076 1.00000 166.992 -18.862 166.617 0.824 -7.622 64.044 161.455 -13.008 166.285 0.500 -7.064 71.342 -20.4284 -0.0009 -0.0009 -0.0004 20.9449 27.3027 66.8002 105.8397 160.6828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.6421 105.7908 160.6051 179.9207 214.9359 303.6246 340.9181 393.9591 460.8350 477.0809 493.6898 529.7110 557.5661 582.2106 617.9082 681.6221 693.8048 788.1395 792.9988 826.3881 849.5066 864.7060 884.7861 997.2670 1004.9097 1007.2599 1037.0224 1052.2985 1086.1904 1119.5663 1169.4310 1187.3961 1248.9402 1259.2949 1264.4736 1303.0247 1362.8011 1370.6822 1410.3330 1422.4043 1469.8919 1515.1254 1530.2415 1630.1557 1662.0585 1664.5152 1716.8148 3212.0567 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