Gaussian 16 GINC-IRENE5231 PENASFRA f_quinoline ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-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 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-4.0036,.0569,.1848;-2.6354,.066,.0022;-1.9863,1.3383,-.0895;-2.7415,2.5345,.0399;-4.1386,2.4595,.2661;-4.7574,1.2428,.3349;-4.5281,-.8929,.2318;-2.059,3.7686,-.0745;-4.7048,3.3796,.371;-5.8275,1.1815,.4977;-.7133,3.7707,-.3104;-.0524,2.5284,-.4371;-2.6145,4.6962,.0215;-.1538,4.6931,-.4062;1.0172,2.5096,-.6333;-.6457,1.365,-.3373;-1.8612,-1.307,-.0038;-.5997,-1.4894,.7082;-2.4681,-2.4613,-.6602; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_quinoline.log nprocshared=128 mem=30GB chk=f_quinoline.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 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3804 1.4132 1.086 1.4313 1.5762 1.4205 1.3636 1.4174 1.4149 1.3667 1.0853 1.0842 1.3662 1.0855 1.4129 1.0831 1.0876 1.3098 1.46 1.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 19 122.491 119.3494 118.1527 117.6351 118.7897 123.4592 120.1111 118.3499 121.516 119.6049 118.0823 122.3108 120.0929 118.9969 120.9063 120.0173 119.6677 120.3137 119.3654 119.4363 121.1975 118.3564 121.6968 119.9458 119.4395 124.2105 116.3497 118.4615 122.0981 119.0917 118.6617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 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 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 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 18 19 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 -2.5826 173.6383 178.3891 -5.39 1.7547 -178.6653 -179.2059 0.374 1.5407 -176.7421 -174.4892 7.228 -136.1234 39.3843 39.8632 -144.6291 0.2875 -179.2206 178.5147 -0.9934 179.2131 0.9556 -1.1739 179.5382 178.3127 -0.9752 0.3594 -179.9499 -179.1346 0.5561 0.205 -179.3722 179.479 -0.0981 0.2605 179.902 -179.4247 0.2168 179.4905 -0.3185 -0.1575 -179.9664 -0.2942 179.8915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.01279 0.01598 0.01893 0.01948 0.02069 0.02095 0.02151 0.02168 0.02195 0.02249 0.02296 0.02337 0.02379 0.02531 0.05866 0.15770 0.15940 0.15986 0.16001 0.16031 0.16058 0.18522 0.22020 0.22163 0.22781 0.23259 0.24131 0.24413 0.24999 0.26815 0.28991 0.35094 0.35333 0.35343 0.35355 0.35492 0.35620 0.36896 0.38080 0.41777 0.42150 0.42626 0.43216 0.44402 0.47736 0.49384 0.49914 0.50576 0.51930 0.62600 -1.13943083e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.61104 2.66386 2.04893 2.70660 2.93251 2.68450 2.57032 2.67691 2.67387 2.58356 2.05101 2.04741 2.58046 2.05078 2.66974 2.04640 2.05468 2.47546 2.49957 2.53168 2.13302 2.08012 2.07004 2.06815 2.04728 2.16772 2.08106 2.08004 2.12207 2.09111 2.06175 2.13032 2.10316 2.07344 2.10658 2.08984 2.08994 2.10341 2.08184 2.08425 2.11709 2.06469 2.12459 2.09390 2.08482 2.17002 2.02834 2.06598 2.20632 2.07466 2.00212 -0.00718 3.12583 3.13745 -0.01272 0.00229 -3.13878 3.14086 -0.00021 0.00725 -3.12917 -3.12512 0.02165 -3.04803 0.07860 0.08444 -3.07211 -0.00268 3.14098 3.13361 -0.00591 3.14090 0.00460 -0.00228 3.14126 3.13716 -0.00249 0.00269 -3.13973 -3.13678 0.00399 0.00257 -3.13954 -3.14100 0.00006 0.00147 3.14130 -3.13928 0.00055 3.13790 -0.00298 -0.00196 3.14034 -0.00010 -3.14100 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00005 -0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00009 0.00011 -0.00003 0.00006 -0.00003 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00012 -0.00009 -0.00004 0.00005 -0.00006 0.00004 -0.00007 -0.00007 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 0.00011 0.00016 -0.00026 -0.00016 -0.00038 -0.00028 -0.00002 -0.00004 -0.00007 -0.00009 0.00000 0.00005 -0.00000 -0.00002 0.00002 0.00000 0.00005 0.00006 0.00003 0.00004 0.00005 0.00000 0.00007 0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00007 0.00002 -0.00007 0.00003 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00009 0.00002 0.00008 -0.00000 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00004 -0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00000 0.00005 0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00008 0.00010 -0.00002 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00007 0.00004 0.00005 -0.00003 0.00005 -0.00003 -0.00008 -0.00002 -0.00008 -0.00002 0.00001 0.00005 0.00009 0.00014 -0.00031 -0.00015 -0.00040 -0.00023 -0.00003 -0.00005 -0.00008 -0.00010 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00000 0.00005 0.00008 0.00003 0.00006 0.00005 -0.00001 0.00008 0.00002 0.00005 0.00005 0.00002 0.00002 0.00006 -0.00011 0.00006 -0.00011 0.00007 -0.00010 2.61105 2.66385 2.04893 2.70665 2.93255 2.68452 2.57033 2.67691 2.67387 2.58355 2.05101 2.04742 2.58045 2.05078 2.66973 2.04640 2.05468 2.47546 2.49954 2.53167 2.13305 2.08011 2.07002 2.06812 2.04720 2.16782 2.08105 2.08010 2.12203 2.09112 2.06177 2.13029 2.10317 2.07344 2.10658 2.08983 2.08994 2.10341 2.08184 2.08425 2.11709 2.06468 2.12459 2.09391 2.08482 2.17003 2.02834 2.06600 2.20636 2.07459 2.00216 -0.00712 3.12580 3.13750 -0.01275 0.00220 -3.13881 3.14078 -0.00023 0.00726 -3.12912 -3.12503 0.02179 -3.04834 0.07846 0.08404 -3.07235 -0.00271 3.14093 3.13353 -0.00601 3.14089 0.00464 -0.00228 3.14123 3.13718 -0.00249 0.00275 -3.13965 -3.13675 0.00404 0.00263 -3.13955 -3.14092 0.00009 0.00151 3.14135 -3.13926 0.00058 3.13797 -0.00310 -0.00190 3.14022 -0.00003 -3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.000708 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.366358e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3817 1.4097 1.0842 1.4323 1.5518 1.4206 1.3602 1.4166 1.415 1.3672 1.0853 1.0834 1.3655 1.0852 1.4128 1.0829 1.0873 1.31 1.3227 1.3397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 19 122.2132 119.1821 118.6045 118.496 117.3006 124.2014 119.236 119.1777 121.5855 119.8119 118.1297 122.0582 120.5023 118.7992 120.6984 119.7391 119.7445 120.5164 119.2805 119.419 121.3005 118.2982 121.73 119.9716 119.4515 124.3331 116.2154 118.372 126.4131 118.8692 114.7128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 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 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 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 18 19 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 -0.4112 179.097 179.7628 -0.729 0.131 -179.8391 179.9579 -0.0122 0.4154 -179.2882 -179.0561 1.2402 -174.6394 4.5036 4.838 -176.019 -0.1534 179.9651 179.5428 -0.3387 179.9601 0.2636 -0.1307 179.9808 179.7459 -0.1426 0.1543 -179.893 -179.7243 0.2283 0.1475 -179.8826 -179.9661 0.0037 0.0841 179.9833 -179.8676 0.0316 179.7887 -0.1708 -0.1124 179.9282 -0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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. 19 9 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.91080639999996 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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 1.10449 0.88464 0.23991 0.23520 0.15696 0.76349 0.53455 0.53288 0.40540 0.44782 0.17691 0.24470 0.33667 -0.13088 0.05561 0.06054 0.01620 0.00399 0.01019 0.00556 0.01798 0.02279 1.10436 0.88481 0.23612 0.23147 0.17217 0.74728 0.53603 0.53950 0.44569 0.49976 0.19753 0.18568 0.39413 0.21322 0.18264 0.33078 -0.02436 0.00394 0.00839 0.00510 0.01676 0.01906 1.10452 0.88475 0.22192 0.23651 0.16667 0.76499 0.51131 0.54250 0.43700 0.41093 0.05294 0.23248 0.32456 0.78811 0.30108 1.06803 0.10652 0.00576 0.01527 0.01096 0.02972 0.03795 1.10436 0.88483 0.23400 0.23468 0.17198 0.75757 0.53331 0.53455 0.45012 0.38581 0.18676 0.17723 0.36610 -1.80208 -0.38131 -0.04185 -0.10076 0.00459 0.01037 0.00919 0.02210 0.02455 1.10445 0.88464 0.23168 0.24107 0.16331 0.76142 0.52763 0.53317 0.41923 0.44643 0.17241 0.22762 0.34417 -0.03009 -0.21923 0.10868 0.02916 0.00401 0.00854 0.00705 0.01907 0.02034 1.10439 0.88470 0.23208 0.23926 0.16963 0.75477 0.52382 0.53328 0.43544 0.44625 0.25668 0.14637 0.36635 0.04585 0.10268 -0.06023 0.01236 0.00371 0.00414 0.00996 0.02260 0.01733 0.27226 0.48591 0.01830 -0.04064 0.00642 0.01310 0.00519 1.10446 0.88461 0.24353 0.23150 0.16064 0.76159 0.53705 0.52662 0.41400 0.45445 0.18145 0.21787 0.33714 0.06126 -0.08387 0.08937 0.04091 0.00412 0.01031 0.00559 0.01675 0.02307 0.27144 0.49176 0.02660 -0.02088 0.00737 0.01176 0.00546 0.27180 0.49186 0.01664 -0.04671 0.01458 0.00418 0.00587 1.10437 0.88467 0.23994 0.23182 0.17117 0.75303 0.53173 0.52608 0.43884 0.47034 0.17941 0.23977 0.37014 0.12502 -0.00202 0.07342 -0.00104 0.00398 0.00827 0.00500 0.01632 0.02181 1.10453 0.88463 0.23521 0.23400 0.16043 0.76609 0.53371 0.51451 0.41294 0.44723 0.23595 0.08708 0.32214 -0.21263 0.05932 0.00071 0.02291 0.00472 0.00534 0.01644 0.03665 0.02480 0.27124 0.49089 0.02258 -0.03691 0.00708 0.01216 0.00526 0.27109 0.49043 0.01372 -0.05130 0.00690 0.01200 0.00577 0.27367 0.49304 0.01945 -0.06467 0.01459 0.00305 0.00490 1.09562 0.89551 0.25899 0.30207 0.20774 0.88723 0.58780 0.65943 0.49076 0.79604 0.28505 0.36223 0.42747 -0.12888 -0.08869 -0.11651 -0.04826 0.00378 0.00486 0.00601 0.01352 0.00737 1.13268 0.85417 0.18809 0.20635 0.06849 0.64709 0.32587 0.37841 0.18905 0.26041 0.00282 0.04176 0.07867 -0.06817 -0.00139 0.00201 0.01254 0.01299 0.04959 0.03304 0.10172 0.11017 1.07784 0.91683 0.36353 0.42163 0.39505 1.07781 0.75364 0.83335 0.79050 0.87262 0.42126 0.60967 0.61001 -0.19970 0.02662 0.01832 0.02863 0.00059 0.00103 0.00002 0.00183 0.00103 1.07784 0.91684 0.40461 0.37864 0.39744 1.07607 0.80852 0.77314 0.79359 0.87744 0.56680 0.48519 0.61699 -0.21276 0.01545 0.00967 0.03196 0.00056 0.00027 0.00067 0.00102 0.00163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H C H H C C H H H N B F F -0.125597 -0.930047 -2.254453 2.233877 -0.004784 -0.251439 0.239458 -0.222405 0.206476 0.241783 -0.392080 0.103304 0.227711 0.251390 0.255968 0.090881 0.373637 -0.022102 -0.021577 -0.00000 ./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 -0.440322 -0.406388 -0.349378 -0.341702 -0.328041 -0.018755 0.029264 0.037186 0.038657 0.046204 1.744365 1.171128 1.927048 1.163711 1.263684 1.353233 1.326472 0.126579 1.328236 0.115624 6.237198083551D+02 -2.4482 4.7141 0.2574 5.3182 -55.3318 -59.2177 -74.6126 -8.2432 -1.9990 -0.6100 7.7222 3.8363 -11.5586 -8.2432 -1.9990 -0.6100 392.6992 -158.2261 5.9797 139.2747 -42.8758 11.6394 169.8030 -94.8814 0.1468 -3.4451 -2680.6670 -1927.5086 -98.9232 323.0996 -11.7171 312.9458 16.6562 54.1019 29.6581 -792.9875 -590.7743 -419.8323 21.4281 3.2895 188.1574 0 -625.956817 7.838E-9 6.912E-6 5.7412864,2.8522224,-8.5935088,-6.1286258,-1.4862439,-0.4535568 C01 [X(C9H6B1F2N1)] -0.9632002 1.8546839 0.1012691 -0.000004461 0.000006455 0.000003509 -0.000004816 -0.000009637 -0.000007989 0.000004262 0.000002707 0.000010952 0.000005077 0.000005253 -0.000004525 -0.000000082 -0.000000401 -0.000004433 -0.000000947 0.000004822 -0.000004802 -0.000004328 0.000005065 0.000004457 0.000002510 -0.000001789 -0.000004264 0.000002213 0.000004408 -0.000003893 -0.000001397 0.000007242 -0.000002386 0.000003388 -0.000002590 -0.000000183 -0.000001063 -0.000005644 -0.000012098 0.000005452 0.000000597 -0.000005673 0.000005752 -0.000004047 -0.000002586 0.000003439 -0.000006611 0.000005778 0.000004214 0.000011998 -0.000000420 0.000007636 -0.000022027 0.000020802 -0.000013936 -0.000002851 0.000003689 -0.000012914 0.000007048 0.000004069 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-3.9887,.0452,.203;-2.6182,.0674,.0283;-1.9626,1.3368,-.0718;-2.7347,2.5257,.0199;-4.1367,2.4424,.2049;-4.7539,1.2256,.2934;-4.4969,-.9097,.2763;-2.063,3.7669,-.0814;-4.7106,3.361,.273;-5.8264,1.1616,.433;-.71,3.781,-.265;-.0325,2.5441,-.3487;-2.6323,4.6883,-.0124;-.1561,4.7079,-.348;1.0444,2.5334,-.4982;-.6158,1.3747,-.2585;-1.8866,-1.2997,-.0348;-.5788,-1.4882,-.0966;-2.6141,-2.4244,-.0107; Gaussian 16 GINC-IRENE5231 PENASFRA f_quinoline ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BFF/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-3.9887,.0452,.203;-2.6182,.0674,.0283;-1.9626,1.3368,-.0718;-2.7347,2.5257,.0199;-4.1367,2.4424,.2049;-4.7539,1.2256,.2934;-4.4969,-.9097,.2763;-2.063,3.7669,-.0814;-4.7106,3.361,.273;-5.8264,1.1616,.433;-.71,3.781,-.265;-.0325,2.5441,-.3487;-2.6323,4.6883,-.0124;-.1561,4.7079,-.348;1.0444,2.5334,-.4982;-.6158,1.3747,-.2585;-1.8866,-1.2997,-.0348;-.5788,-1.4882,-.0966;-2.6141,-2.4244,-.0107; f_quinoline Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3817 1.4097 1.0842 1.4323 1.5518 1.4206 1.3602 1.4166 1.415 1.3672 1.0853 1.0834 1.3655 1.0852 1.4128 1.0829 1.0873 1.31 1.3227 1.3397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 19 122.2132 119.1821 118.6045 118.496 117.3006 124.2014 119.236 119.1777 121.5855 119.8119 118.1297 122.0582 120.5023 118.7992 120.6984 119.7391 119.7445 120.5164 119.2805 119.419 121.3005 118.2982 121.73 119.9716 119.4515 124.3331 116.2154 118.372 126.4131 118.8692 114.7128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 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 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 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 18 19 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 -0.4112 179.097 179.7628 -0.729 0.131 -179.8391 179.9579 -0.0122 0.4154 -179.2882 -179.0561 1.2402 -174.6394 4.5036 4.838 -176.019 -0.1534 179.9651 179.5428 -0.3387 179.9601 0.2636 -0.1307 179.9808 179.7459 -0.1426 0.1543 -179.893 -179.7243 0.2283 0.1475 -179.8826 -179.9661 0.0037 0.0841 179.9833 -179.8676 0.0316 179.7887 -0.1708 -0.1124 179.9282 -0.0056 -179.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.01086 0.01395 0.01580 0.01834 0.01840 0.02157 0.02267 0.02497 0.02599 0.02713 0.02870 0.03000 0.03149 0.03943 0.06966 0.10903 0.11319 0.11974 0.12308 0.12600 0.13356 0.14093 0.18059 0.18494 0.19264 0.19735 0.20306 0.20940 0.22125 0.23517 0.26267 0.28101 0.29747 0.35254 0.35856 0.36014 0.36298 0.36394 0.36486 0.36611 0.38695 0.40471 0.40880 0.44170 0.45182 0.47912 0.49285 0.51635 0.53799 0.58025 Angle between quadratic step and forces= 76.61 degrees. 1 2 0.00020032 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.61104 2.66386 2.04893 2.70660 2.93251 2.68450 2.57032 2.67691 2.67387 2.58356 2.05101 2.04741 2.58046 2.05078 2.66974 2.04640 2.05468 2.47546 2.49957 2.53168 2.13302 2.08012 2.07004 2.06815 2.04728 2.16772 2.08106 2.08004 2.12207 2.09111 2.06175 2.13032 2.10316 2.07344 2.10658 2.08984 2.08994 2.10341 2.08184 2.08425 2.11709 2.06469 2.12459 2.09390 2.08482 2.17002 2.02834 2.06598 2.20632 2.07466 2.00212 -0.00718 3.12583 3.13745 -0.01272 0.00229 -3.13878 3.14086 -0.00021 0.00725 -3.12917 -3.12512 0.02165 -3.04803 0.07860 0.08444 -3.07211 -0.00268 3.14098 3.13361 -0.00591 3.14090 0.00460 -0.00228 3.14126 3.13716 -0.00249 0.00269 -3.13973 -3.13678 0.00399 0.00257 -3.13954 -3.14100 0.00006 0.00147 3.14130 -3.13928 0.00055 3.13790 -0.00298 -0.00196 3.14034 -0.00010 -3.14100 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 -0.00009 0.00012 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00006 0.00005 0.00008 0.00003 0.00008 0.00003 -0.00010 -0.00005 -0.00009 -0.00004 -0.00002 0.00001 0.00004 0.00006 -0.00061 -0.00040 -0.00066 -0.00046 -0.00004 -0.00007 -0.00006 -0.00009 0.00002 0.00004 0.00002 -0.00001 0.00005 0.00002 0.00005 0.00008 0.00002 0.00004 0.00004 -0.00001 0.00008 0.00003 0.00003 0.00004 0.00001 0.00002 0.00005 -0.00009 0.00004 -0.00010 0.00005 -0.00008 0.00001 -0.00001 -0.00000 0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 -0.00009 0.00012 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00006 0.00005 0.00008 0.00003 0.00008 0.00003 -0.00010 -0.00005 -0.00009 -0.00004 -0.00002 0.00001 0.00004 0.00006 -0.00061 -0.00040 -0.00066 -0.00046 -0.00004 -0.00007 -0.00006 -0.00009 0.00002 0.00004 0.00002 -0.00001 0.00005 0.00002 0.00005 0.00008 0.00002 0.00004 0.00004 -0.00001 0.00008 0.00003 0.00003 0.00004 0.00001 0.00002 0.00005 -0.00009 0.00004 -0.00010 0.00005 -0.00008 2.61106 2.66385 2.04893 2.70665 2.93255 2.68452 2.57033 2.67692 2.67387 2.58354 2.05101 2.04742 2.58046 2.05078 2.66973 2.04640 2.05468 2.47546 2.49955 2.53167 2.13306 2.08011 2.07002 2.06812 2.04719 2.16784 2.08105 2.08009 2.12203 2.09113 2.06177 2.13028 2.10316 2.07344 2.10658 2.08983 2.08994 2.10341 2.08184 2.08425 2.11709 2.06468 2.12459 2.09391 2.08482 2.17003 2.02834 2.06600 2.20634 2.07460 2.00216 -0.00709 3.12586 3.13753 -0.01270 0.00219 -3.13883 3.14076 -0.00025 0.00724 -3.12916 -3.12508 0.02171 -3.04864 0.07820 0.08378 -3.07257 -0.00272 3.14092 3.13355 -0.00600 3.14091 0.00464 -0.00226 3.14124 3.13721 -0.00247 0.00274 -3.13965 -3.13676 0.00403 0.00262 -3.13955 -3.14092 0.00009 0.00150 3.14135 -3.13928 0.00057 3.13795 -0.00307 -0.00192 3.14024 -0.00004 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001178 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.242307e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 1.3817 1.4097 1.0842 1.4323 1.5518 1.4206 1.3602 1.4166 1.415 1.3672 1.0853 1.0834 1.3655 1.0852 1.4128 1.0829 1.0873 1.31 1.3227 1.3397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 19 122.2132 119.1821 118.6045 118.496 117.3006 124.2014 119.236 119.1777 121.5855 119.8119 118.1297 122.0582 120.5023 118.7992 120.6984 119.7391 119.7445 120.5164 119.2805 119.419 121.3005 118.2982 121.73 119.9716 119.4515 124.3331 116.2154 118.372 126.4131 118.8692 114.7128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 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 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 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 18 19 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 -0.4112 179.097 179.7628 -0.729 0.131 -179.8391 179.9579 -0.0122 0.4154 -179.2882 -179.0561 1.2402 -174.6394 4.5036 4.838 -176.019 -0.1534 179.9651 179.5428 -0.3387 179.9601 0.2636 -0.1307 179.9808 179.7459 -0.1426 0.1543 -179.893 -179.7243 0.2283 0.1475 -179.8826 -179.9661 0.0037 0.0841 179.9833 -179.8676 0.0316 179.7887 -0.1708 -0.1124 179.9282 -0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.381705 0.000000 2.418437 1.432270 0.000000 2.785431 2.461082 1.420579 0.000000 2.401717 2.824439 2.454704 1.416561 0.000000 1.409652 2.443927 2.817271 2.416975 1.367160 0.000000 1.084248 2.132046 3.404552 3.869506 3.372154 2.150860 0.000000 4.200003 3.742568 2.432179 1.414954 2.477196 3.720094 5.284193 0.000000 3.394229 3.909746 3.430458 2.160081 1.085349 2.135924 4.276120 2.701864 0.000000 2.162508 3.413695 3.900565 3.404329 2.132437 1.083445 2.466305 4.605954 2.471409 0.000000 4.992512 4.185530 2.753264 2.399315 3.708803 4.816097 6.052852 1.365519 4.058440 5.790153 0.000000 4.711694 3.600320 2.293330 2.727309 4.142596 4.943862 5.678944 2.385294 4.789412 6.007581 1.412765 0.000000 4.841918 4.621090 3.418217 2.165247 2.711934 4.072393 5.907437 1.085224 2.482436 4.778884 2.140589 3.386624 0.000000 6.060727 5.266670 3.834522 3.398016 4.613360 5.803139 7.126681 2.143062 4.789872 6.733299 1.082908 2.167297 2.498850 0.000000 5.658156 4.446746 3.264290 3.814489 5.229369 5.996394 6.569721 3.369151 5.865130 7.067981 2.165328 1.087289 4.289187 2.488376 0.000000 3.654658 2.408507 1.360155 2.427372 3.708262 4.177338 4.535109 2.801524 4.582076 5.260542 2.408206 1.309958 3.886714 3.365953 2.038762 0.000000 2.506816 1.551820 2.637846 3.918641 4.373026 3.834888 2.657569 5.069862 5.458223 4.668936 5.220230 4.279100 6.034233 6.259644 4.847474 2.969326 0.000000 3.750764 2.567996 3.145795 4.557708 5.310235 4.994801 3.978076 5.460676 6.381479 5.902450 5.273520 4.076925 6.509396 6.215541 4.355396 2.867654 1.322717 0.000000 2.834472 2.492082 3.817708 4.951646 5.103947 4.241949 2.433452 6.216176 6.160140 4.834828 6.495950 5.609332 7.112684 7.551453 6.180775 4.299669 1.339707 2.241892 0.000000 1.3187863 0.6913389 0.4538372 1 -625.956817012 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.12D-14 1.67D-09 XBig12= 9.28D+01 5.42D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.12D-14 1.67D-09 XBig12= 1.10D+01 5.95D-01. 57 vectors produced by pass 2 Test12= 2.12D-14 1.67D-09 XBig12= 3.59D-01 1.02D-01. 57 vectors produced by pass 3 Test12= 2.12D-14 1.67D-09 XBig12= 3.56D-03 7.45D-03. 57 vectors produced by pass 4 Test12= 2.12D-14 1.67D-09 XBig12= 2.72D-05 7.21D-04. 57 vectors produced by pass 5 Test12= 2.12D-14 1.67D-09 XBig12= 1.95D-07 5.03D-05. 57 vectors produced by pass 6 Test12= 2.12D-14 1.67D-09 XBig12= 1.26D-09 3.62D-06. 32 vectors produced by pass 7 Test12= 2.12D-14 1.67D-09 XBig12= 8.59D-12 2.60D-07. 3 vectors produced by pass 8 Test12= 2.12D-14 1.67D-09 XBig12= 5.96D-14 2.41D-08. 3 vectors produced by pass 9 Test12= 2.12D-14 1.67D-09 XBig12= 4.20D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 437 with 60 vectors. Isotropic polarizability for W= 0.000000 140.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.440322 -0.406388 -0.349378 -0.341702 -0.328041 -0.018755 0.029264 0.037186 0.038657 0.046204 1.744365 1.171128 1.927048 1.163711 1.263684 1.353233 1.326472 0.126579 1.328236 0.115624 6.237198084183D+02 PT12848.100S 2023-02-28T20:11:37.000 -10.31924 -10.31777 -10.31479 -10.31421 -10.30629 -10.30583 -10.29553 -6.95728 -1.33878 -1.30689 -1.06465 -0.97170 -0.92573 -0.86923 -0.86075 -0.75545 -0.74271 -0.72089 -0.66937 -0.63949 -0.62530 -0.62165 -0.60776 -0.57950 -0.57870 -0.55868 -0.53155 -0.52276 -0.52048 -0.51752 -0.50655 -0.50089 -0.49230 -0.44867 -0.44852 -0.44032 -0.40639 -0.34938 -0.34170 -0.32804 -0.01876 0.02926 0.03719 0.03866 0.04620 0.05356 0.06557 0.06668 0.08129 0.08474 0.08766 0.09351 0.10484 0.11958 0.12284 0.12753 0.13021 0.14496 0.14657 0.14942 0.15536 0.16097 0.16537 0.16982 0.17614 0.17854 0.18080 0.18247 0.18768 0.19124 0.19966 0.20558 0.20778 0.21492 0.21994 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-0.00022 0.00004 -0.00007 0.00011 0.00007 0.00032 0.00016 -0.00020 0.00164 -0.00000 -0.00063 -0.00002 0.00006 0.00011 -0.00010 -0.00003 0.00011 -0.00001 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 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 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 1.10449 0.88464 0.23991 0.23520 0.15696 0.76349 0.53455 0.53288 0.40540 0.44782 0.17691 0.24470 0.33667 -0.13088 0.05561 0.06054 0.01620 0.00399 0.01019 0.00556 0.01798 0.02279 1.10436 0.88481 0.23612 0.23147 0.17217 0.74728 0.53603 0.53950 0.44569 0.49976 0.19753 0.18568 0.39413 0.21322 0.18264 0.33078 -0.02436 0.00394 0.00839 0.00510 0.01676 0.01906 1.10452 0.88475 0.22192 0.23651 0.16667 0.76499 0.51131 0.54250 0.43700 0.41093 0.05294 0.23248 0.32456 0.78811 0.30108 1.06803 0.10652 0.00576 0.01527 0.01096 0.02972 0.03795 1.10436 0.88483 0.23400 0.23468 0.17198 0.75757 0.53331 0.53455 0.45012 0.38581 0.18676 0.17723 0.36610 -1.80208 -0.38131 -0.04185 -0.10076 0.00459 0.01037 0.00919 0.02210 0.02455 1.10445 0.88464 0.23168 0.24107 0.16331 0.76142 0.52763 0.53317 0.41923 0.44643 0.17241 0.22762 0.34417 -0.03009 -0.21923 0.10868 0.02916 0.00401 0.00854 0.00705 0.01907 0.02034 1.10439 0.88470 0.23208 0.23926 0.16963 0.75477 0.52382 0.53328 0.43544 0.44625 0.25668 0.14637 0.36635 0.04585 0.10268 -0.06023 0.01236 0.00371 0.00414 0.00996 0.02260 0.01733 0.27226 0.48591 0.01830 -0.04064 0.00642 0.01310 0.00519 1.10446 0.88461 0.24353 0.23150 0.16064 0.76159 0.53705 0.52662 0.41400 0.45445 0.18145 0.21787 0.33714 0.06126 -0.08387 0.08937 0.04091 0.00412 0.01031 0.00559 0.01675 0.02307 0.27144 0.49176 0.02660 -0.02088 0.00737 0.01176 0.00546 0.27180 0.49186 0.01664 -0.04671 0.01458 0.00418 0.00587 1.10437 0.88467 0.23994 0.23182 0.17117 0.75303 0.53173 0.52608 0.43884 0.47034 0.17941 0.23977 0.37014 0.12502 -0.00202 0.07342 -0.00104 0.00398 0.00827 0.00500 0.01632 0.02181 1.10453 0.88463 0.23521 0.23400 0.16043 0.76609 0.53371 0.51451 0.41294 0.44723 0.23595 0.08708 0.32214 -0.21263 0.05932 0.00071 0.02291 0.00472 0.00534 0.01644 0.03665 0.02480 0.27124 0.49089 0.02258 -0.03691 0.00708 0.01216 0.00526 0.27109 0.49043 0.01372 -0.05130 0.00690 0.01200 0.00577 0.27367 0.49304 0.01945 -0.06467 0.01459 0.00305 0.00490 1.09562 0.89551 0.25899 0.30207 0.20774 0.88723 0.58780 0.65943 0.49076 0.79604 0.28505 0.36223 0.42747 -0.12888 -0.08869 -0.11651 -0.04826 0.00378 0.00486 0.00601 0.01352 0.00737 1.13268 0.85417 0.18809 0.20635 0.06849 0.64709 0.32587 0.37841 0.18905 0.26041 0.00282 0.04176 0.07867 -0.06817 -0.00139 0.00201 0.01254 0.01299 0.04959 0.03304 0.10172 0.11017 1.07784 0.91683 0.36353 0.42163 0.39505 1.07781 0.75364 0.83335 0.79050 0.87262 0.42126 0.60967 0.61001 -0.19970 0.02662 0.01832 0.02863 0.00059 0.00103 0.00002 0.00183 0.00103 1.07784 0.91684 0.40461 0.37864 0.39744 1.07607 0.80852 0.77314 0.79359 0.87744 0.56680 0.48519 0.61699 -0.21276 0.01545 0.00967 0.03196 0.00056 0.00027 0.00067 0.00102 0.00163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C H C H H C C H H H N B F F -0.125597 -0.930047 -2.254453 2.233877 -0.004784 -0.251439 0.239458 -0.222405 0.206476 0.241783 -0.392080 0.103304 0.227711 0.251390 0.255968 0.090881 0.373637 -0.022102 -0.021577 -0.00000 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 0.113860 -0.930047 -2.254453 2.233877 0.201692 -0.009656 0.005305 -0.140689 0.359272 0.090881 0.373637 -0.022102 -0.021577 0.00000 177.393 18.611 170.449 -13.974 -3.378 72.694 173.944 12.163 162.763 -12.591 -2.289 78.891 -9.6765 0.0002 0.0002 0.0004 4.0443 7.4199 22.6969 90.7086 148.8225 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 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 21.4781 90.6889 148.8202 179.5802 208.4002 301.4779 328.4458 408.9282 451.9145 483.7457 514.2454 536.0846 562.1867 584.0688 637.9322 688.2118 705.1994 789.1257 832.8062 833.2936 857.8245 874.8424 977.9562 994.0997 999.6034 1019.7592 1030.7993 1059.4963 1099.0968 1159.4636 1168.9758 1231.5682 1238.1715 1281.9869 1296.1296 1343.4102 1369.7431 1406.7530 1436.9723 1466.2334 1519.8857 1557.4435 1645.4710 1666.5167 1691.3999 3165.2301 3187.2533 3190.9442 3201.6128 3217.4948 3220.7509 14.1712 6.2218 9.4180 4.2858 4.2489 10.3563 10.9088 4.3042 5.0967 3.2160 3.7401 9.0258 7.0577 10.0681 3.7112 7.8916 4.5937 1.2826 5.4977 1.5933 6.6883 3.9502 1.3569 1.4183 6.8338 1.3637 1.3744 2.7791 2.1670 1.5378 1.5194 1.7217 2.2665 1.6967 4.7164 3.6329 3.3776 4.7159 2.5508 2.0872 2.9198 4.2592 6.9294 5.5448 6.8129 1.0906 1.0888 1.0904 1.0911 1.0974 1.0976 0.0039 0.0301 0.1229 0.0814 0.1087 0.5546 0.6934 0.4241 0.6133 0.4434 0.5827 1.5283 1.3142 2.0236 0.8898 2.2022 1.3460 0.4706 2.2465 0.6519 2.8998 1.7813 0.7646 0.8258 4.0231 0.8356 0.8604 1.8380 1.5423 1.2181 1.2233 1.5386 2.0472 1.6429 4.6683 3.8630 3.7337 5.4986 3.1033 2.6437 3.9740 6.0870 11.0542 9.0730 11.4835 6.4374 6.5169 6.5416 6.5894 6.6936 6.7080 0.0661 0.9024 0.3187 5.0898 0.0012 4.4540 2.0845 2.8913 3.0426 0.1485 22.1533 15.5446 5.5055 31.9549 11.1524 2.2142 27.1614 0.4239 2.3420 122.4977 6.5040 3.8238 0.1003 0.0734 48.5712 0.1700 1.2133 0.7712 24.7643 13.5064 66.2728 119.6765 25.3412 15.3704 313.6413 248.6408 276.8482 7.4591 34.6310 4.0127 18.4495 65.4725 136.8329 13.8168 58.4806 27.8173 2.8040 7.6670 5.4730 16.7042 13.0799 -0.00 0.00 0.05 -0.01 -0.00 -0.01 -0.01 -0.00 -0.03 0.01 0.00 0.05 0.02 0.00 0.15 0.02 0.01 0.14 -0.00 0.00 0.03 0.01 -0.00 0.02 0.03 0.01 0.22 0.02 0.01 0.20 -0.01 -0.01 -0.11 -0.03 -0.01 -0.20 0.02 0.00 0.08 -0.01 -0.01 -0.14 -0.04 -0.02 -0.32 -0.03 -0.01 -0.17 0.00 0.00 0.01 0.03 0.01 0.61 -0.01 0.01 -0.52 0.03 0.00 0.19 0.03 0.00 0.19 0.02 0.00 0.15 -0.01 0.00 -0.07 -0.01 -0.00 -0.07 0.01 -0.00 0.11 0.03 0.00 0.22 -0.04 -0.00 -0.28 -0.03 -0.00 -0.21 0.02 -0.00 0.13 -0.03 0.00 -0.18 0.02 0.01 0.16 -0.07 -0.00 -0.50 -0.05 0.00 -0.33 0.04 0.01 0.31 0.04 0.01 0.31 -0.00 -0.00 -0.02 -0.01 -0.03 -0.10 -0.03 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