Gaussian 16 GINC-IRENE4510 PENASFRA f_quinoline_hydride 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHN2B4FFH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;/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;-2.5634,-.7449,-1.3771; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_quinoline_hydride.log nprocshared=128 mem=30GB chk=f_quinoline_hydride.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_hydride 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 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 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 1.4157 1.4821 1.2222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2 2 2 18 18 19 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 17 17 17 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 18 19 20 19 20 20 123.171 118.3423 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 116.718 124.215 109.7914 108.698 110.6939 107.925 111.7044 107.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 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 82.711 143.4643 25.6175 -92.7511 1.0394 -179.218 -178.5436 1.199 179.4026 -0.995 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 179.5478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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) 0.00594 0.01082 0.01642 0.01913 0.02064 0.02114 0.02142 0.02186 0.02206 0.02279 0.02294 0.02342 0.02397 0.02464 0.02852 0.07429 0.09885 0.13405 0.15564 0.15710 0.16001 0.16002 0.16018 0.16170 0.19315 0.21458 0.21804 0.22141 0.22228 0.22714 0.23453 0.23981 0.24435 0.25755 0.28653 0.30928 0.35404 0.35501 0.35523 0.35564 0.35758 0.35932 0.38546 0.39950 0.42118 0.42498 0.42909 0.43677 0.45350 0.47859 0.49847 0.50303 0.50968 0.59580 -2.34869040e-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 A34 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 2.60542 2.67239 2.05091 2.70532 3.08930 2.69596 2.58372 2.67769 2.67312 2.58448 2.05271 2.05232 2.58253 2.05334 2.67159 2.04859 2.05780 2.47165 2.75236 2.73160 2.32337 2.14923 2.05873 2.07522 2.03649 2.10177 2.14488 2.10631 2.06925 2.10761 2.08909 2.06533 2.12877 2.08463 2.08050 2.11805 2.10053 2.08752 2.09513 2.08681 2.08211 2.11427 2.06087 2.12554 2.09677 2.08263 2.17058 2.02997 2.07513 1.88875 1.92088 1.97003 1.85896 1.89873 1.92269 -0.01168 3.13912 3.13084 -0.00155 0.00143 -3.13683 -3.14110 0.00383 0.01370 -3.12173 -3.13734 0.01041 0.03683 -1.98809 2.13919 -3.09497 1.16330 -0.99261 -0.00589 3.13706 3.12940 -0.01083 -3.14106 0.00670 -0.00472 3.14031 3.13546 -0.00269 0.00580 -3.13808 -3.13440 0.00491 0.00706 -3.13788 -3.13805 0.00020 0.00279 3.14050 -3.13648 0.00123 3.13290 -0.00746 -0.00488 3.13795 0.00258 -3.13781 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00004 0.00004 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00008 0.00013 -0.00002 -0.00004 -0.00004 -0.00002 -0.00013 -0.00000 -0.00012 -0.00003 -0.00009 -0.00005 -0.00011 0.00008 0.00003 0.00020 0.00015 0.00045 0.00048 0.00051 0.00033 0.00036 0.00038 -0.00009 -0.00010 -0.00004 -0.00005 0.00008 0.00003 0.00004 0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00002 0.00008 0.00001 0.00007 -0.00002 0.00002 -0.00003 0.00002 -0.00007 0.00001 -0.00011 -0.00004 -0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00005 -0.00001 0.00002 -0.00000 0.00004 -0.00003 0.00000 -0.00007 0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00005 -0.00001 0.00003 -0.00004 0.00011 0.00014 -0.00008 0.00012 -0.00010 -0.00004 0.00005 -0.00003 0.00006 -0.00017 -0.00011 0.00006 0.00011 0.00013 0.00015 0.00005 -0.00010 -0.00008 -0.00018 0.00010 0.00004 0.00005 -0.00001 -0.00010 -0.00005 -0.00000 -0.00003 0.00006 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00003 -0.00012 0.00000 -0.00008 0.00001 0.00010 -0.00000 0.00008 0.00005 -0.00008 -0.00003 -0.00016 0.00009 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00003 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00007 0.00006 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00013 0.00011 0.00001 -0.00008 0.00007 0.00012 -0.00022 0.00012 -0.00021 -0.00007 -0.00004 -0.00007 -0.00005 -0.00009 -0.00008 0.00025 0.00026 0.00058 0.00063 0.00056 0.00023 0.00028 0.00020 0.00001 -0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00004 0.00001 0.00011 0.00008 0.00007 0.00009 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00012 -0.00003 0.00010 -0.00002 -0.00007 -0.00014 -0.00020 0.00008 0.00003 2.60543 2.67238 2.05091 2.70531 3.08929 2.69599 2.58375 2.67769 2.67311 2.58448 2.05271 2.05233 2.58253 2.05334 2.67158 2.04860 2.05780 2.47166 2.75236 2.73162 2.32337 2.14923 2.05877 2.07519 2.03650 2.10170 2.14495 2.10630 2.06927 2.10759 2.08908 2.06533 2.12877 2.08464 2.08048 2.11806 2.10053 2.08752 2.09513 2.08681 2.08212 2.11425 2.06087 2.12551 2.09680 2.08266 2.17058 2.02994 2.07512 1.88876 1.92075 1.97014 1.85897 1.89865 1.92276 -0.01156 3.13890 3.13096 -0.00176 0.00136 -3.13687 -3.14117 0.00378 0.01361 -3.12181 -3.13709 0.01067 0.03741 -1.98746 2.13975 -3.09474 1.16357 -0.99241 -0.00588 3.13701 3.12941 -0.01089 -3.14108 0.00668 -0.00468 3.14033 3.13557 -0.00261 0.00587 -3.13799 -3.13440 0.00493 0.00705 -3.13792 -3.13804 0.00018 0.00278 3.14062 -3.13651 0.00133 3.13288 -0.00753 -0.00502 3.13775 0.00267 -3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001174 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.165068e-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 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 1.3787 1.4142 1.0853 1.4316 1.6348 1.4266 1.3672 1.417 1.4146 1.3676 1.0862 1.086 1.3666 1.0866 1.4137 1.0841 1.0889 1.3079 1.4565 1.4455 1.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2 2 2 18 18 19 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 17 17 17 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 18 19 20 19 20 20 123.1419 117.9567 118.9014 116.6825 120.4226 122.8927 120.6824 118.5594 120.7572 119.696 118.3345 121.9694 119.4408 119.2038 121.3551 120.3513 119.6062 120.0422 119.5653 119.2959 121.1386 118.0789 121.7848 120.136 119.3262 124.3649 116.3089 118.8959 108.2174 110.0582 112.8745 106.5105 108.7894 110.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 -0.669 179.8583 179.3841 -0.0887 0.0819 -179.7271 -179.9716 0.2194 0.7849 -178.8619 -179.7566 0.5966 2.1103 -113.9091 122.5666 -177.3287 66.6519 -56.8723 -0.3376 179.7403 179.3014 -0.6207 -179.9697 0.3837 -0.2706 179.9267 179.6485 -0.1541 0.3321 -179.7987 -179.5881 0.2811 0.4047 -179.7871 -179.797 0.0112 0.1597 179.9372 -179.7071 0.0704 179.5019 -0.4275 -0.2795 179.7911 0.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 No pseudopotential on this center. 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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 1.10443 0.88470 0.22926 0.24116 0.16605 0.75586 0.52379 0.53291 0.42482 0.46144 0.22929 0.19301 0.37750 -0.29569 0.03370 -0.03867 0.01499 0.00362 0.00444 0.00875 0.01824 0.02429 1.10459 0.88461 0.23696 0.24139 0.14447 0.76974 0.54939 0.54681 0.37826 0.51691 0.21031 0.15906 0.32844 0.20399 0.37671 -0.01731 -0.00603 0.00351 0.00640 0.00966 0.01843 0.01568 1.10453 0.88478 0.23902 0.21739 0.16745 0.76402 0.54612 0.50480 0.43866 0.42064 0.23236 0.07499 0.34514 0.77502 0.33389 0.33661 0.10273 0.00521 0.00991 0.01357 0.03149 0.03734 1.10437 0.88484 0.23353 0.23580 0.16949 0.75786 0.53293 0.53635 0.44387 0.38976 0.16581 0.18684 0.36663 -0.59413 0.00023 -0.19608 -0.09467 0.00426 0.00868 0.01205 0.02200 0.02451 1.10437 0.88472 0.23750 0.22823 0.17557 0.75211 0.52444 0.52023 0.44464 0.44514 0.21853 0.18057 0.38745 0.01964 0.09585 -0.12962 0.04828 0.00381 0.00717 0.00773 0.01786 0.02158 1.10443 0.88469 0.24204 0.22952 0.16585 0.75652 0.53693 0.51888 0.42508 0.43579 0.15177 0.25079 0.37166 0.12860 -0.01082 0.11559 0.01798 0.00371 0.01233 0.00351 0.02322 0.01707 0.27281 0.48301 0.04622 -0.03578 0.01426 0.00518 0.00557 1.10445 0.88464 0.23079 0.24317 0.16218 0.76011 0.52511 0.53524 0.41716 0.44023 0.20954 0.18327 0.35400 -0.80324 0.00188 -0.09057 0.04777 0.00371 0.00586 0.01039 0.01661 0.02370 0.27258 0.49792 0.05772 -0.00884 0.01046 0.00802 0.00638 0.27322 0.49918 0.04228 -0.03811 0.00450 0.01394 0.00585 1.10436 0.88469 0.22923 0.24086 0.17326 0.75099 0.51960 0.53283 0.44256 0.46394 0.24963 0.17053 0.38870 0.42651 0.09968 0.01096 0.00583 0.00377 0.00438 0.00928 0.01686 0.02154 1.10449 0.88467 0.23378 0.23311 0.16522 0.76216 0.51212 0.52985 0.42293 0.43584 0.08667 0.23246 0.34281 -0.21835 0.00719 0.06136 0.02773 0.00468 0.01676 0.00433 0.03539 0.02712 0.27235 0.49584 0.04164 -0.04752 0.01099 0.00788 0.00552 0.27210 0.49628 0.03650 -0.03224 0.01238 0.00616 0.00614 0.27452 0.49845 0.03885 -0.06052 0.00301 0.01439 0.00508 1.09564 0.89551 0.29606 0.26734 0.20273 0.89077 0.64906 0.60319 0.48032 0.79027 0.32601 0.31251 0.42097 -0.11550 -0.11257 -0.08778 -0.04987 0.00369 0.00635 0.00470 0.01435 0.00654 1.13249 0.85514 0.14192 0.15205 0.14997 0.61224 0.32750 0.33856 0.33272 0.09504 0.07966 0.08319 0.10976 -0.02567 0.00872 0.00890 0.01635 0.05065 0.03264 0.05537 0.03724 0.05727 1.07784 0.91685 0.37584 0.39379 0.41084 1.06996 0.76086 0.78614 0.81152 0.89763 0.55928 0.59989 0.64202 -0.11367 0.04588 0.02365 0.06687 0.00034 0.00031 0.00018 0.00054 0.00097 1.07784 0.91685 0.41062 0.39938 0.37016 1.07081 0.81045 0.79476 0.75454 0.89549 0.64384 0.61036 0.53602 -0.12400 0.06096 0.04829 0.02646 0.00083 0.00035 0.00095 0.00017 0.00017 0.26604 0.55634 0.31990 -0.00166 0.00126 0.00405 0.00546 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 0.102130 -0.681976 -1.585669 0.805087 -0.195816 -0.385154 0.208735 0.733985 0.155768 0.199136 -0.749981 0.087694 0.213300 0.202694 0.226237 0.099727 0.348290 -0.327538 -0.305270 -0.151380 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.328548 -0.291663 -0.274505 -0.259107 -0.244671 0.057462 0.070441 0.080132 0.091510 0.093230 1.896712 1.887470 1.156209 1.784482 1.267362 1.352982 0.106555 0.101878 0.106146 1.278822 6.243189031153D+02 11.6520 3.5587 -0.5259 12.1947 -103.5818 -80.1415 -84.4626 -7.9520 1.8137 1.6931 -14.1865 9.2538 4.9327 -7.9520 1.8137 1.6931 95.7341 -2.8538 -6.5182 10.1923 5.4777 -1.9246 -6.1231 -3.0615 -3.4327 -4.5245 -2130.8132 -1016.8357 -152.2826 16.2251 3.3144 -2.8038 24.6133 1.1135 25.5041 -484.2380 -382.8432 -228.7714 20.3597 7.3297 3.6395 0 -626.6450883 7.036E-9 1.152E-5 -10.5473034,6.8799857,3.6673177,-5.9120855,1.3484097,1.2587593 C01 [X(C9H7B1F2N1)] 4.6180819 1.4794485 -0.1015917 0.000004948 0.000007555 -0.000004539 0.000020570 -0.000007793 -0.000012173 -0.000023960 0.000014059 0.000008266 0.000017552 0.000000593 -0.000001585 0.000007495 -0.000005671 -0.000005361 0.000004399 -0.000003330 -0.000012100 0.000007603 0.000017552 -0.000010505 -0.000001279 -0.000012460 0.000006471 0.000012292 -0.000008057 -0.000008735 0.000015988 0.000003939 -0.000014164 -0.000012052 -0.000008847 0.000004041 -0.000002920 -0.000003842 0.000009376 0.000003715 -0.000016274 0.000003725 -0.000004995 -0.000012828 0.000020599 -0.000019449 -0.000004809 0.000015590 -0.000001212 -0.000021092 0.000009463 -0.000016856 0.000019220 0.000002509 0.000006501 0.000006972 -0.000014807 -0.000007475 0.000023876 0.000007503 -0.000010865 0.000011237 -0.000003574 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHN2B4FFH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;/rC:-1.0363,1.7172,-.1014;-.9191,.3435,-.0883;.4091,-.1879,-.0327;1.5391,.6812,.0233;1.3461,2.0849,.0167;.0763,2.5886,-.049;-2.0335,2.1423,-.1536;2.8286,.1027,.0826;2.2121,2.7392,.0609;-.0828,3.6629,-.0582;2.9582,-1.2577,.0777;1.7814,-2.0381,.0093;3.7001,.75,.1291;3.9287,-1.739,.1209;1.8615,-3.124,-.004;.5708,-1.5455,-.0419;-2.2517,-.6016,-.1481;-3.4184,.2629,-.2604;-2.3984,-1.3306,1.0915;-2.2429,-1.3805,-1.0993; Gaussian 16 GINC-IRENE4510 PENASFRA f_quinoline_hydride 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2/rA:20nC3C3C3C3C3C3HC3HHC3C3HHHN2B4FFH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;/rC:-1.0363,1.7172,-.1014;-.9191,.3435,-.0883;.4091,-.1879,-.0327;1.5391,.6812,.0233;1.3461,2.0849,.0167;.0763,2.5886,-.049;-2.0335,2.1423,-.1536;2.8286,.1027,.0826;2.2121,2.7392,.0609;-.0828,3.6629,-.0582;2.9582,-1.2577,.0777;1.7814,-2.0381,.0093;3.7001,.75,.1291;3.9287,-1.739,.1209;1.8615,-3.124,-.004;.5708,-1.5455,-.0419;-2.2517,-.6016,-.1481;-3.4184,.2629,-.2604;-2.3984,-1.3306,1.0915;-2.2429,-1.3805,-1.0993; f_quinoline_hydride 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 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 1.3787 1.4142 1.0853 1.4316 1.6348 1.4266 1.3672 1.417 1.4146 1.3676 1.0862 1.086 1.3666 1.0866 1.4137 1.0841 1.0889 1.3079 1.4565 1.4455 1.2295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2 2 2 18 18 19 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 17 17 17 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 18 19 20 19 20 20 123.1419 117.9567 118.9014 116.6825 120.4226 122.8927 120.6824 118.5594 120.7572 119.696 118.3345 121.9694 119.4408 119.2038 121.3551 120.3513 119.6062 120.0422 119.5653 119.2959 121.1386 118.0789 121.7848 120.136 119.3262 124.3649 116.3089 118.8959 108.2174 110.0582 112.8745 106.5105 108.7894 110.1618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 15 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 3 -0.669 179.8583 179.3841 -0.0887 0.0819 -179.7271 -179.9716 0.2194 0.7849 -178.8619 -179.7566 0.5966 2.1103 -113.9091 122.5666 -177.3287 66.6519 -56.8723 -0.3376 179.7403 179.3014 -0.6207 -179.9697 0.3837 -0.2706 179.9267 179.6485 -0.1541 0.3321 -179.7987 -179.5881 0.2811 0.4047 -179.7871 -179.797 0.0112 0.1597 179.9372 -179.7071 0.0704 179.5019 -0.4275 -0.2795 179.7911 0.1481 -179.7833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00535 0.01080 0.01401 0.01571 0.01765 0.01838 0.02110 0.02170 0.02393 0.02565 0.02622 0.02717 0.02944 0.03137 0.03777 0.06186 0.09662 0.10748 0.11070 0.11773 0.11891 0.12085 0.12478 0.13223 0.14634 0.16443 0.17993 0.18422 0.19373 0.19724 0.20138 0.20587 0.20785 0.22559 0.23600 0.25955 0.27741 0.29061 0.31319 0.34718 0.35415 0.35615 0.35729 0.36131 0.36363 0.37672 0.40206 0.40512 0.43397 0.43721 0.49176 0.51396 0.53234 0.57987 Angle between quadratic step and forces= 68.43 degrees. 1 2 0.00026982 0.00000007 0.00000007 0.00000001 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 A34 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 2.60542 2.67239 2.05091 2.70532 3.08930 2.69596 2.58372 2.67769 2.67312 2.58448 2.05271 2.05232 2.58253 2.05334 2.67159 2.04859 2.05780 2.47165 2.75236 2.73160 2.32337 2.14923 2.05873 2.07522 2.03649 2.10177 2.14488 2.10631 2.06925 2.10761 2.08909 2.06533 2.12877 2.08463 2.08050 2.11805 2.10053 2.08752 2.09513 2.08681 2.08211 2.11427 2.06087 2.12554 2.09677 2.08263 2.17058 2.02997 2.07513 1.88875 1.92088 1.97003 1.85896 1.89873 1.92269 -0.01168 3.13912 3.13084 -0.00155 0.00143 -3.13683 -3.14110 0.00383 0.01370 -3.12173 -3.13734 0.01041 0.03683 -1.98809 2.13919 -3.09497 1.16330 -0.99261 -0.00589 3.13706 3.12940 -0.01083 -3.14106 0.00670 -0.00472 3.14031 3.13546 -0.00269 0.00580 -3.13808 -3.13440 0.00491 0.00706 -3.13788 -3.13805 0.00020 0.00279 3.14050 -3.13648 0.00123 3.13290 -0.00746 -0.00488 3.13795 0.00258 -3.13781 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00005 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00008 0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00000 0.00003 -0.00021 0.00015 0.00004 -0.00009 0.00008 0.00009 -0.00029 0.00010 -0.00029 -0.00003 0.00001 -0.00004 0.00001 -0.00010 -0.00009 0.00029 0.00031 0.00070 0.00076 0.00070 0.00030 0.00035 0.00029 0.00004 -0.00004 0.00003 -0.00005 -0.00000 0.00001 0.00002 0.00001 0.00011 0.00010 0.00005 0.00007 -0.00003 -0.00001 -0.00003 -0.00007 -0.00002 -0.00006 -0.00001 0.00013 -0.00003 0.00011 -0.00002 -0.00004 -0.00015 -0.00018 0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00005 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00008 0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00003 0.00001 -0.00004 -0.00000 0.00003 -0.00021 0.00015 0.00004 -0.00009 0.00008 0.00009 -0.00029 0.00010 -0.00029 -0.00003 0.00001 -0.00004 0.00001 -0.00010 -0.00009 0.00029 0.00031 0.00070 0.00076 0.00070 0.00030 0.00035 0.00029 0.00004 -0.00004 0.00003 -0.00005 -0.00000 0.00001 0.00002 0.00001 0.00011 0.00010 0.00005 0.00007 -0.00003 -0.00001 -0.00003 -0.00007 -0.00002 -0.00006 -0.00001 0.00013 -0.00003 0.00011 -0.00002 -0.00004 -0.00015 -0.00018 0.00004 0.00002 2.60544 2.67237 2.05092 2.70528 3.08933 2.69600 2.58377 2.67767 2.67311 2.58449 2.05271 2.05233 2.58252 2.05334 2.67159 2.04860 2.05780 2.47165 2.75231 2.73162 2.32337 2.14923 2.05878 2.07518 2.03650 2.10169 2.14496 2.10631 2.06927 2.10759 2.08908 2.06533 2.12877 2.08464 2.08049 2.11805 2.10053 2.08753 2.09512 2.08681 2.08212 2.11425 2.06087 2.12551 2.09680 2.08266 2.17059 2.02994 2.07512 1.88878 1.92067 1.97018 1.85900 1.89864 1.92277 -0.01158 3.13883 3.13094 -0.00183 0.00140 -3.13682 -3.14113 0.00383 0.01360 -3.12181 -3.13705 0.01072 0.03753 -1.98733 2.13989 -3.09467 1.16365 -0.99232 -0.00585 3.13702 3.12943 -0.01089 -3.14107 0.00671 -0.00470 3.14033 3.13557 -0.00259 0.00585 -3.13801 -3.13444 0.00489 0.00704 -3.13794 -3.13807 0.00014 0.00278 3.14063 -3.13651 0.00134 3.13288 -0.00750 -0.00503 3.13777 0.00262 -3.13780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001481 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.427530e-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 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 1.3787 1.4142 1.0853 1.4316 1.6348 1.4266 1.3672 1.417 1.4146 1.3676 1.0862 1.086 1.3666 1.0866 1.4137 1.0841 1.0889 1.3079 1.4565 1.4455 1.2295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2 2 2 18 18 19 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 17 17 17 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 18 19 20 19 20 20 123.1419 117.9567 118.9014 116.6825 120.4226 122.8927 120.6824 118.5594 120.7572 119.696 118.3345 121.9694 119.4408 119.2038 121.3551 120.3513 119.6062 120.0422 119.5653 119.2959 121.1386 118.0789 121.7848 120.136 119.3262 124.3649 116.3089 118.8959 108.2174 110.0582 112.8745 106.5105 108.7894 110.1618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 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 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 12 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 -0.669 179.8583 179.3841 -0.0887 0.0819 -179.7271 -179.9716 0.2194 0.7849 -178.8619 -179.7566 0.5966 2.1103 -113.9091 122.5666 -177.3287 66.6519 -56.8723 -0.3376 179.7403 179.3014 -0.6207 -179.9697 0.3837 -0.2706 179.9267 179.6485 -0.1541 0.3321 -179.7987 -179.5881 0.2811 0.4047 -179.7871 -179.797 0.0112 0.1597 179.9372 -179.7071 0.0704 179.5019 -0.4275 -0.2795 179.7911 0.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.378730 0.000000 2.392279 1.431595 0.000000 2.778747 2.483772 1.426640 0.000000 2.413485 2.859127 2.458864 1.416970 0.000000 1.414168 2.456152 2.796379 2.404854 1.367647 0.000000 1.085294 2.117010 3.377917 3.863874 3.384370 2.158998 0.000000 4.192577 3.759308 2.439646 1.414552 2.476139 3.711089 5.277840 0.000000 3.409205 3.945343 3.439069 2.165579 1.086249 2.143930 4.292698 2.707667 0.000000 2.167230 3.423258 3.882119 3.395235 2.130062 1.086042 2.475248 4.601141 2.476612 0.000000 4.983827 4.198254 2.766793 2.403392 3.711607 4.807912 6.044099 1.366617 4.065988 5.786063 0.000000 4.696128 3.601959 2.303983 2.730066 4.145928 4.931224 5.661743 2.384346 4.796918 5.998388 1.413747 0.000000 4.839589 4.642118 3.425870 2.164673 2.708460 4.067426 5.906957 1.086579 2.485044 4.778016 2.141039 3.386650 0.000000 6.053550 5.280290 3.849317 3.402476 4.615506 5.796369 7.119493 2.145589 4.796282 6.730814 1.084069 2.170894 2.499524 0.000000 5.643033 4.445503 3.275866 3.818900 5.234396 5.985214 6.551884 3.369640 5.874004 7.060092 2.166219 1.088943 4.290244 2.491383 0.000000 3.637496 2.406308 1.367247 2.428933 3.712713 4.163553 4.516037 2.798135 4.589391 5.249241 2.407671 1.307941 3.884686 3.367349 2.039366 0.000000 2.618412 1.634785 2.695166 4.005569 4.493143 3.950490 2.752543 5.134029 5.579371 4.785204 5.255913 4.284115 6.109570 6.289871 4.827152 2.978024 0.000000 2.795450 2.506513 3.860640 4.983174 5.108495 4.203093 2.336924 6.258455 6.159317 4.767297 6.564177 5.692556 7.145739 7.624474 6.278104 4.385444 1.456486 0.000000 3.545036 2.526450 3.232873 4.548830 5.180924 4.773339 3.707334 5.513049 6.235514 5.623068 5.452212 4.375166 6.515104 6.414085 4.750076 3.185431 1.445500 2.325396 0.000000 3.470943 2.397228 3.097230 4.451303 5.112288 4.715435 3.653517 5.414493 6.177746 5.584452 5.334067 4.225651 6.431710 6.301233 4.591885 3.010372 1.229474 2.187807 2.196858 0.000000 1.3250579 0.6516659 0.4539692 1 -626.645088283 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= 2.10D-14 1.59D-09 XBig12= 9.47D+01 4.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.10D-14 1.59D-09 XBig12= 1.21D+01 3.96D-01. 60 vectors produced by pass 2 Test12= 2.10D-14 1.59D-09 XBig12= 3.69D-01 1.40D-01. 60 vectors produced by pass 3 Test12= 2.10D-14 1.59D-09 XBig12= 4.33D-03 9.97D-03. 60 vectors produced by pass 4 Test12= 2.10D-14 1.59D-09 XBig12= 4.36D-05 7.90D-04. 60 vectors produced by pass 5 Test12= 2.10D-14 1.59D-09 XBig12= 3.29D-07 5.65D-05. 60 vectors produced by pass 6 Test12= 2.10D-14 1.59D-09 XBig12= 2.13D-09 5.99D-06. 34 vectors produced by pass 7 Test12= 2.10D-14 1.59D-09 XBig12= 1.35D-11 5.21D-07. 3 vectors produced by pass 8 Test12= 2.10D-14 1.59D-09 XBig12= 8.64D-14 2.86D-08. 3 vectors produced by pass 9 Test12= 2.10D-14 1.59D-09 XBig12= 6.10D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 460 with 63 vectors. Isotropic polarizability for W= 0.000000 153.25 Bohr**3. 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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 1.10443 0.88470 0.22926 0.24116 0.16605 0.75586 0.52379 0.53291 0.42482 0.46144 0.22929 0.19301 0.37750 -0.29569 0.03370 -0.03867 0.01499 0.00362 0.00444 0.00875 0.01824 0.02429 1.10459 0.88461 0.23696 0.24139 0.14447 0.76974 0.54939 0.54681 0.37826 0.51691 0.21031 0.15906 0.32844 0.20399 0.37671 -0.01731 -0.00603 0.00351 0.00640 0.00966 0.01843 0.01568 1.10453 0.88478 0.23902 0.21739 0.16745 0.76402 0.54612 0.50480 0.43866 0.42064 0.23236 0.07499 0.34514 0.77502 0.33389 0.33661 0.10273 0.00521 0.00991 0.01357 0.03149 0.03734 1.10437 0.88484 0.23353 0.23580 0.16949 0.75786 0.53293 0.53635 0.44387 0.38976 0.16581 0.18684 0.36663 -0.59413 0.00023 -0.19608 -0.09467 0.00426 0.00868 0.01205 0.02200 0.02451 1.10437 0.88472 0.23750 0.22823 0.17557 0.75211 0.52444 0.52023 0.44464 0.44514 0.21853 0.18057 0.38745 0.01964 0.09585 -0.12962 0.04828 0.00381 0.00717 0.00773 0.01786 0.02158 1.10443 0.88469 0.24204 0.22952 0.16585 0.75652 0.53693 0.51888 0.42508 0.43579 0.15177 0.25079 0.37166 0.12860 -0.01082 0.11559 0.01798 0.00371 0.01233 0.00351 0.02322 0.01707 0.27281 0.48301 0.04622 -0.03578 0.01426 0.00518 0.00557 1.10445 0.88464 0.23079 0.24317 0.16218 0.76011 0.52511 0.53524 0.41716 0.44023 0.20954 0.18327 0.35400 -0.80324 0.00188 -0.09057 0.04777 0.00371 0.00586 0.01039 0.01661 0.02370 0.27258 0.49792 0.05772 -0.00884 0.01046 0.00802 0.00638 0.27322 0.49918 0.04228 -0.03811 0.00450 0.01394 0.00585 1.10436 0.88469 0.22923 0.24086 0.17326 0.75099 0.51960 0.53283 0.44256 0.46394 0.24963 0.17053 0.38870 0.42651 0.09968 0.01096 0.00583 0.00377 0.00438 0.00928 0.01686 0.02154 1.10449 0.88467 0.23378 0.23311 0.16522 0.76216 0.51212 0.52985 0.42293 0.43584 0.08667 0.23246 0.34281 -0.21835 0.00719 0.06136 0.02773 0.00468 0.01676 0.00433 0.03539 0.02712 0.27235 0.49584 0.04164 -0.04752 0.01099 0.00788 0.00552 0.27210 0.49628 0.03650 -0.03224 0.01238 0.00616 0.00614 0.27452 0.49845 0.03885 -0.06052 0.00301 0.01439 0.00508 1.09564 0.89551 0.29606 0.26734 0.20273 0.89077 0.64906 0.60319 0.48032 0.79027 0.32601 0.31251 0.42097 -0.11550 -0.11257 -0.08778 -0.04987 0.00369 0.00635 0.00470 0.01435 0.00654 1.13249 0.85514 0.14192 0.15205 0.14997 0.61224 0.32750 0.33856 0.33272 0.09504 0.07966 0.08319 0.10976 -0.02567 0.00872 0.00890 0.01635 0.05065 0.03264 0.05537 0.03724 0.05727 1.07784 0.91685 0.37584 0.39379 0.41084 1.06996 0.76086 0.78614 0.81152 0.89763 0.55928 0.59989 0.64202 -0.11367 0.04588 0.02365 0.06687 0.00034 0.00031 0.00018 0.00054 0.00097 1.07784 0.91685 0.41062 0.39938 0.37016 1.07081 0.81045 0.79476 0.75454 0.89549 0.64384 0.61036 0.53602 -0.12400 0.06096 0.04829 0.02646 0.00083 0.00035 0.00095 0.00017 0.00017 0.26604 0.55634 0.31990 -0.00166 0.00126 0.00405 0.00546 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 0.102130 -0.681976 -1.585669 0.805087 -0.195816 -0.385154 0.208735 0.733985 0.155768 0.199136 -0.749981 0.087694 0.213300 0.202694 0.226237 0.099727 0.348290 -0.327538 -0.305270 -0.151380 -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 0.310865 -0.681976 -1.585669 0.805087 -0.040048 -0.186017 0.947285 -0.547287 0.313931 0.099727 0.196910 -0.327538 -0.305270 -1.00000 183.127 -20.797 189.371 5.072 0.806 87.252 170.371 -16.170 181.188 3.919 -0.034 90.437 -28.6833 -7.9460 0.0006 0.0007 0.0007 27.7997 68.5629 88.0576 151.9573 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 68.3877 87.5050 151.6114 173.9699 199.8856 280.6664 311.4993 412.9813 438.4291 462.9376 481.7153 510.0998 551.4242 564.5885 630.8617 665.0972 725.8146 771.5874 817.7024 828.2006 840.0687 850.6922 872.8879 898.6976 953.6572 965.0386 1000.1752 1007.8250 1013.8038 1052.3490 1083.4807 1104.8812 1122.4291 1154.6430 1180.5553 1229.1210 1262.9729 1274.4468 1346.0867 1400.5591 1419.6233 1458.5480 1504.8902 1546.7591 1631.0931 1661.9705 1682.6727 2349.7751 3139.3241 3162.7125 3169.9173 3181.1637 3195.2004 3203.5105 8.9434 6.2649 7.8867 4.2940 4.6342 10.8150 6.5793 5.1070 4.5184 7.8582 3.3063 4.5267 6.9577 5.2393 5.1221 4.4438 3.7002 1.2922 2.1133 3.5055 3.7949 5.3522 4.9688 4.7027 1.3377 1.4243 1.3687 2.1757 1.5508 2.7253 1.6112 1.5845 1.7155 1.2872 1.3372 2.1362 2.0806 1.7272 3.0379 3.9402 2.2005 2.1576 2.9614 3.9438 7.2992 5.6404 6.7528 1.0780 1.0889 1.0854 1.0892 1.0934 1.0943 1.0971 0.0246 0.0283 0.1068 0.0766 0.1091 0.5019 0.3761 0.5132 0.5117 0.9922 0.4520 0.6940 1.2465 0.9840 1.2011 1.1582 1.1485 0.4533 0.8325 1.4167 1.5779 2.2821 2.2306 2.2378 0.7168 0.7815 0.8067 1.3020 0.9391 1.7782 1.1144 1.1396 1.2734 1.0111 1.0981 1.9014 1.9554 1.6529 3.2432 4.5537 2.6128 2.7044 3.9514 5.5592 11.4414 9.1792 11.2651 3.5070 6.3228 6.3970 6.4484 6.5193 6.5825 6.6334 0.1281 0.3551 1.1660 4.2578 0.2928 9.8857 0.6785 1.4863 5.7441 2.4187 0.3776 5.0362 0.0815 5.3461 19.1907 11.0739 13.1167 12.1575 69.2394 40.7833 46.0417 124.3399 69.3408 133.4568 2.7664 0.1062 2.3770 13.9761 6.1782 1.8120 72.3730 62.8121 255.6914 9.8428 87.2352 1.7314 61.8154 1.4704 4.0503 40.2306 3.4525 1.5443 9.2424 40.9464 15.4910 4.5700 32.6413 486.7080 52.2965 5.1079 16.4943 35.9283 46.3533 35.8402 -0.03 -0.05 0.03 0.00 -0.05 -0.04 0.01 -0.03 -0.04 -0.01 -0.01 0.05 -0.04 -0.02 0.16 -0.04 -0.03 0.14 -0.03 -0.07 0.00 -0.00 -0.00 0.01 -0.05 -0.00 0.25 -0.06 -0.04 0.22 0.01 -0.00 -0.11 0.02 -0.01 -0.15 -0.01 0.00 0.06 0.02 0.01 -0.16 0.04 -0.01 -0.23 0.02 -0.02 -0.11 0.03 -0.09 0.06 0.03 -0.14 -0.33 -0.02 0.36 0.33 0.11 -0.42 0.34 0.01 0.01 0.18 0.01 0.01 0.18 0.02 0.02 0.14 0.03 0.01 -0.07 0.02 0.01 -0.06 0.01 0.01 0.10 0.01 0.01 0.19 0.04 0.01 -0.28 0.03 0.02 -0.19 0.01 0.01 0.12 0.03 0.01 -0.20 0.01 0.01 0.13 0.05 0.01 -0.49 0.03 0.01 -0.35 -0.01 0.01 0.27 0.00 0.01 0.28 0.03 -0.01 -0.01 0.05 -0.02 -0.20 -0.19 -0.06 -0.07 0.23 0.02 -0.03 0.02 0.17 0.01 -0.02 0.17 -0.02 -0.05 0.12 0.01 0.00 0.03 -0.01 0.07 0.04 0.03 0.09 0.11 0.05 0.04 0.22 -0.00 -0.05 -0.10 -0.05 0.09 0.01 0.04 0.15 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