Gaussian 16 GINC-IRENE5229 PENASFRA h_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=300 132.914 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BHH/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;-.8416,-1.4544,.5716;-2.3517,-2.2399,-.5343; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_quinoline.log nprocshared=128 mem=30GB chk=h_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 h_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 1.18 1.18 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 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.01007 0.01606 0.01796 0.01908 0.01983 0.02060 0.02129 0.02162 0.02173 0.02244 0.02275 0.02314 0.02475 0.03539 0.05231 0.13377 0.15761 0.16000 0.16000 0.16007 0.16010 0.16026 0.16245 0.21472 0.22128 0.23076 0.23322 0.24720 0.24894 0.25703 0.26213 0.27038 0.27626 0.35095 0.35288 0.35342 0.35366 0.35491 0.35620 0.38010 0.41071 0.41495 0.42244 0.42834 0.43259 0.47508 0.49452 0.50639 0.52181 0.62766 -5.87951962e-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 2.61896 2.66442 2.05088 2.71854 2.91959 2.68491 2.57100 2.67920 2.67315 2.58448 2.05153 2.04791 2.58114 2.05101 2.66894 2.04653 2.05511 2.47656 2.24854 2.26466 2.14190 2.06979 2.07150 2.05567 2.06920 2.15831 2.08710 2.07818 2.11791 2.08928 2.06563 2.12828 2.10594 2.07172 2.10553 2.08649 2.09436 2.10234 2.08076 2.08548 2.11695 2.06365 2.12515 2.09439 2.08352 2.17110 2.02857 2.06732 2.14259 2.05258 2.08802 -0.00053 3.14005 3.14130 -0.00130 0.00059 -3.14138 -3.14125 -0.00002 0.00023 -3.14081 -3.14030 0.00185 -3.13332 0.00702 0.00720 -3.13564 0.00001 -3.14139 3.14104 -0.00036 3.14113 0.00009 0.00003 -3.14123 3.14142 0.00016 0.00042 -3.14121 -3.14097 0.00058 -0.00032 -3.14154 3.14094 -0.00028 -0.00023 3.14137 3.14140 -0.00018 3.14129 -0.00004 -0.00032 3.14154 0.00011 -3.14123 -0.00000 0.00001 -0.00000 0.00000 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00006 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00010 0.00011 -0.00001 -0.00014 -0.00060 -0.00014 -0.00061 0.00013 0.00017 0.00014 0.00018 0.00002 0.00015 0.00051 0.00064 0.00012 0.00025 -0.00038 -0.00025 0.00010 0.00014 -0.00003 0.00001 -0.00015 -0.00001 -0.00011 -0.00002 -0.00015 -0.00006 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 -0.00004 -0.00010 -0.00013 0.00002 -0.00001 0.00006 0.00004 0.00012 -0.00003 0.00015 0.00000 0.00002 -0.00012 -0.00001 0.00002 0.00001 -0.00003 0.00017 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00002 -0.00011 0.00006 -0.00003 -0.00002 -0.00006 0.00008 -0.00002 0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00010 0.00006 0.00005 -0.00011 -0.00004 -0.00006 0.00002 0.00004 -0.00000 -0.00001 -0.00006 0.00011 0.00004 0.00003 -0.00004 0.00009 -0.00025 0.00017 -0.00017 -0.00003 -0.00004 0.00003 0.00003 0.00002 -0.00005 -0.00004 -0.00009 -0.00004 -0.00009 -0.00003 0.00006 -0.00003 0.00006 0.00004 0.00008 0.00009 0.00013 0.00005 0.00001 -0.00004 -0.00008 0.00009 -0.00007 0.00012 -0.00004 0.00007 -0.00008 -0.00001 0.00004 -0.00001 0.00000 0.00016 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00004 0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00021 0.00017 0.00004 -0.00025 -0.00064 -0.00020 -0.00059 0.00017 0.00017 0.00013 0.00012 0.00012 0.00019 0.00054 0.00060 0.00021 0.00000 -0.00021 -0.00041 0.00007 0.00011 0.00000 0.00004 -0.00013 -0.00006 -0.00015 -0.00011 -0.00019 -0.00015 -0.00004 0.00000 -0.00001 0.00004 0.00003 0.00004 -0.00000 0.00000 0.00007 0.00001 0.00002 -0.00004 0.00021 -0.00010 0.00027 -0.00004 0.00009 -0.00021 2.61895 2.66446 2.05087 2.71855 2.91975 2.68489 2.57100 2.67919 2.67315 2.58444 2.05154 2.04791 2.58112 2.05101 2.66896 2.04653 2.05511 2.47652 2.24859 2.26461 2.14191 2.06978 2.07149 2.05563 2.06928 2.15827 2.08713 2.07814 2.11792 2.08928 2.06565 2.12826 2.10593 2.07175 2.10551 2.08649 2.09440 2.10230 2.08073 2.08550 2.11696 2.06365 2.12516 2.09438 2.08351 2.17111 2.02856 2.06730 2.14238 2.05275 2.08806 -0.00079 3.13941 3.14109 -0.00190 0.00076 -3.14121 -3.14112 0.00010 0.00036 -3.14062 -3.13976 0.00245 -3.13311 0.00702 0.00700 -3.13606 0.00008 -3.14128 3.14104 -0.00032 3.14100 0.00003 -0.00012 -3.14134 3.14123 0.00001 0.00038 -3.14121 -3.14098 0.00062 -0.00028 -3.14149 3.14093 -0.00028 -0.00017 3.14138 3.14142 -0.00022 3.14150 -0.00014 -0.00005 3.14150 0.00021 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001266 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.907379e-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 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 1.3859 1.4099 1.0853 1.4386 1.545 1.4208 1.3605 1.4178 1.4146 1.3676 1.0856 1.0837 1.3659 1.0853 1.4123 1.083 1.0875 1.3105 1.1899 1.1984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 122.7216 118.5902 118.6882 117.7812 118.5565 123.6623 119.582 119.0707 121.3473 119.7067 118.3521 121.9412 120.6617 118.7006 120.6377 119.5469 119.9981 120.455 119.2185 119.4894 121.2921 118.2383 121.7623 119.9994 119.3767 124.3949 116.2284 118.4489 122.7613 117.6041 119.6346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0307 179.9116 179.9832 -0.0746 0.0336 -179.9876 -179.9802 -0.0014 0.0133 -179.9552 -179.9258 0.1058 -179.5259 0.4022 0.4127 -179.6592 0.0007 -179.9882 179.9684 -0.0205 179.9732 0.0053 0.0018 -179.9792 179.9903 0.0093 0.0242 -179.9782 -179.9645 0.0331 -0.0181 -179.9968 179.9625 -0.0162 -0.0134 179.9874 179.989 -0.0101 179.9827 -0.0023 -0.0181 179.9969 0.0064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 19 1 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 0 132.914 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0.00503 0.22673 -0.00677 0.01139 -0.00001 0.00067 0.00018 0.00006 -0.00009 0.00314 0.01642 0.13412 -0.00411 0.02677 0.00016 0.00029 0.00041 -0.00081 -0.00128 -0.07835 -0.05971 -0.02383 -0.00017 -0.01857 0.00049 0.00131 -0.00030 -0.00730 -0.00169 -0.30332 1.02079 0.00386 -0.00036 -0.00190 -0.00005 0.00043 0.00139 -0.00156 -0.00019 -0.00045 0.00148 0.01450 -0.00043 0.00167 -0.00000 0.00006 0.00009 -0.00010 -0.00000 -0.00053 0.00160 -0.00068 -0.00193 0.00021 -0.00036 0.00332 0.01105 -0.01239 -0.00174 0.00007 -0.00019 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10453 0.88461 0.24114 0.23376 0.15389 0.76740 0.53742 0.53151 0.39771 0.45537 0.17677 0.23374 0.33738 -0.05048 0.00904 0.15459 0.02551 0.00392 0.00970 0.00568 0.01768 0.02393 1.10443 0.88480 0.23455 0.23517 0.16443 0.75286 0.53493 0.54788 0.42930 0.47463 0.16533 0.17969 0.38565 0.06814 -0.45535 0.01657 -0.03121 0.00356 0.00772 0.00419 0.01981 0.01827 1.10454 0.88475 0.22136 0.23811 0.16400 0.76678 0.51035 0.54564 0.43077 0.41419 0.06310 0.22436 0.32401 0.80879 0.32197 1.55451 0.10880 0.00566 0.01497 0.01070 0.03018 0.03758 1.10436 0.88483 0.23355 0.23498 0.17217 0.75721 0.53265 0.53487 0.45034 0.38721 0.18576 0.17416 0.36751 -1.87350 -0.36821 0.04674 -0.09976 0.00459 0.01022 0.00913 0.02232 0.02435 1.10446 0.88464 0.23180 0.24097 0.16247 0.76222 0.52789 0.53324 0.41705 0.44808 0.17468 0.22979 0.34322 -0.00778 -0.20126 0.08721 0.03079 0.00403 0.00863 0.00702 0.01911 0.02032 1.10439 0.88470 0.23176 0.23951 0.16986 0.75455 0.52293 0.53375 0.43574 0.44747 0.25439 0.14743 0.36850 0.07199 0.10105 -0.03546 0.00995 0.00370 0.00414 0.00975 0.02266 0.01719 0.27285 0.48622 0.02652 -0.07033 0.00626 0.01283 0.00518 1.10446 0.88461 0.24343 0.23153 0.16068 0.76160 0.53696 0.52650 0.41401 0.45273 0.18205 0.21985 0.33808 0.03393 -0.07365 0.11005 0.04113 0.00412 0.01036 0.00558 0.01682 0.02303 0.27156 0.49182 0.02805 -0.01986 0.00731 0.01179 0.00544 0.27189 0.49228 0.01875 -0.04443 0.01452 0.00418 0.00589 1.10437 0.88467 0.23986 0.23167 0.17151 0.75279 0.53161 0.52570 0.43952 0.46975 0.17915 0.23774 0.37167 0.14003 0.00619 0.06260 -0.00057 0.00398 0.00828 0.00502 0.01633 0.02183 1.10453 0.88463 0.23486 0.23406 0.16079 0.76602 0.53295 0.51497 0.41357 0.44472 0.23773 0.08917 0.32424 -0.21138 0.06005 -0.00337 0.02413 0.00471 0.00529 0.01646 0.03683 0.02473 0.27134 0.49100 0.02342 -0.03711 0.00706 0.01216 0.00527 0.27117 0.49096 0.01586 -0.04879 0.00692 0.01195 0.00581 0.27382 0.49371 0.02126 -0.06510 0.01454 0.00305 0.00492 1.09562 0.89552 0.25947 0.30152 0.20729 0.88830 0.58864 0.65887 0.48981 0.78807 0.28507 0.35772 0.42696 -0.14103 -0.09379 -0.15127 -0.04887 0.00375 0.00480 0.00602 0.01349 0.00742 1.13286 0.85391 0.21843 0.21098 0.02331 0.67709 0.43012 0.42476 0.06590 0.46300 0.24386 0.16179 0.04502 0.08215 0.03293 -0.00101 0.00559 0.00529 0.00354 0.00693 0.02068 0.02087 0.26410 0.54915 0.18072 0.02733 0.01089 0.00280 0.00060 0.26366 0.55734 0.19525 -0.04930 0.00486 0.00820 0.00055 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 H H -0.254821 0.254649 -2.785109 2.204508 -0.028590 -0.299960 0.260467 -0.227865 0.203900 0.236922 -0.403697 0.100326 0.226872 0.246129 0.253803 0.156611 -0.127994 -0.035589 0.019440 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.408390 -0.402631 -0.344328 -0.337737 -0.324123 -0.023296 0.022376 0.033952 0.038288 0.046767 0.920603 1.131524 1.849197 1.159999 1.200991 1.111414 1.077496 1.296268 0.118736 0.110447 4.254963139142D+02 -2.0843 3.5872 0.2388 4.1556 -48.2009 -49.3450 -67.6062 -6.2532 -1.8994 -0.5170 6.8498 5.7057 -12.5555 -6.2532 -1.8994 -0.5170 359.5154 -216.7882 4.6253 120.8095 -65.6435 10.8349 159.1345 -109.4456 -0.4073 -3.5180 -2545.4223 -1722.4441 -96.8949 433.8344 -7.8885 428.4399 18.2892 57.2353 31.0667 -714.7526 -566.9810 -389.0440 22.2733 4.9518 215.2973 0 -427.3143538 8.267E-9 1.254E-5 5.0926625,4.2420523,-9.3347149,-4.6491356,-1.4121313,-0.3843563 C01 [X(C9H8B1N1)] -0.8200443 1.4112946 0.0939634 0.000010836 0.000013151 -0.000007093 -0.000011981 0.000018349 -0.000009588 -0.000001660 0.000014196 0.000007487 0.000010268 -0.000010628 0.000004299 0.000000278 -0.000004584 -0.000001688 -0.000005556 0.000016148 0.000004844 -0.000001995 0.000002873 -0.000011730 -0.000001443 0.000003905 -0.000004791 -0.000002296 0.000003690 0.000002972 -0.000000737 0.000009705 -0.000002230 -0.000006757 0.000005658 0.000015101 -0.000014142 -0.000030831 -0.000018878 0.000002743 -0.000000315 0.000003676 0.000004138 -0.000003145 0.000002298 0.000002922 -0.000004849 0.000013169 0.000007001 0.000011341 0.000002321 -0.000009029 -0.000064726 0.000001131 0.000009621 0.000011951 -0.000001982 0.000007789 0.000008111 0.000000683 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-4.0007,.0518,.2146;-2.627,.0577,.0307;-1.9696,1.3333,-.0712;-2.7358,2.5264,.0185;-4.1388,2.4479,.2074;-4.7627,1.2347,.3043;-4.51,-.9033,.293;-2.0629,3.7663,-.0854;-4.7083,3.3698,.2734;-5.8353,1.1786,.4486;-.7093,3.7771,-.2676;-.0355,2.5382,-.3447;-2.6302,4.6892,-.019;-.1529,4.7022,-.3527;1.0422,2.5251,-.4899;-.6218,1.3697,-.2529;-1.8872,-1.296,-.052;-.7094,-1.3781,-.2003;-2.5438,-2.2943,.0403; Gaussian 16 GINC-IRENE5229 PENASFRA h_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 0 132.914 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19nC3C3C3C3C3C3HC3HHC3C3HHHN2BHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;/rC:-4.0007,.0518,.2146;-2.627,.0577,.0307;-1.9696,1.3333,-.0712;-2.7358,2.5264,.0185;-4.1388,2.4479,.2074;-4.7627,1.2347,.3043;-4.51,-.9033,.293;-2.0629,3.7663,-.0854;-4.7083,3.3698,.2734;-5.8353,1.1786,.4486;-.7093,3.7771,-.2676;-.0355,2.5382,-.3447;-2.6302,4.6892,-.019;-.1529,4.7022,-.3527;1.0422,2.5251,-.4899;-.6218,1.3697,-.2529;-1.8872,-1.296,-.052;-.7094,-1.3781,-.2003;-2.5438,-2.2943,.0403; h_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 1.3859 1.4099 1.0853 1.4386 1.545 1.4208 1.3605 1.4178 1.4146 1.3676 1.0856 1.0837 1.3659 1.0853 1.4123 1.083 1.0875 1.3105 1.1899 1.1984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 122.7216 118.5902 118.6882 117.7812 118.5565 123.6623 119.582 119.0707 121.3473 119.7067 118.3521 121.9412 120.6617 118.7006 120.6377 119.5469 119.9981 120.455 119.2185 119.4894 121.2921 118.2383 121.7623 119.9994 119.3767 124.3949 116.2284 118.4489 122.7613 117.6041 119.6346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0307 179.9116 179.9832 -0.0746 0.0336 -179.9876 -179.9802 -0.0014 0.0133 -179.9552 -179.9258 0.1058 -179.5259 0.4022 0.4127 -179.6592 0.0007 -179.9882 179.9684 -0.0205 179.9732 0.0053 0.0018 -179.9792 179.9903 0.0093 0.0242 -179.9782 -179.9645 0.0331 -0.0181 -179.9968 179.9625 -0.0162 -0.0134 179.9874 179.989 -0.0101 179.9827 -0.0023 -0.0181 179.9969 0.0064 -179.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00218 0.01004 0.01375 0.01552 0.01828 0.01834 0.02145 0.02248 0.02471 0.02613 0.02730 0.02828 0.02994 0.03125 0.03944 0.05203 0.08601 0.10871 0.10893 0.11300 0.11962 0.12344 0.12537 0.13377 0.17306 0.18632 0.19283 0.20273 0.20545 0.20995 0.23017 0.23528 0.24471 0.25392 0.27697 0.28316 0.35179 0.35773 0.35959 0.36020 0.36298 0.36477 0.37855 0.40281 0.40816 0.44038 0.44906 0.48598 0.51362 0.53660 0.57848 Angle between quadratic step and forces= 67.10 degrees. 1 2 0.00033391 0.00000009 0.00000007 0.00000001 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 2.61896 2.66442 2.05088 2.71854 2.91959 2.68491 2.57100 2.67920 2.67315 2.58448 2.05153 2.04791 2.58114 2.05101 2.66894 2.04653 2.05511 2.47656 2.24854 2.26466 2.14190 2.06979 2.07150 2.05567 2.06920 2.15831 2.08710 2.07818 2.11791 2.08928 2.06563 2.12828 2.10594 2.07172 2.10553 2.08649 2.09436 2.10234 2.08076 2.08548 2.11695 2.06365 2.12515 2.09439 2.08352 2.17110 2.02857 2.06732 2.14259 2.05258 2.08802 -0.00053 3.14005 3.14130 -0.00130 0.00059 -3.14138 -3.14125 -0.00002 0.00023 -3.14081 -3.14030 0.00185 -3.13332 0.00702 0.00720 -3.13564 0.00001 -3.14139 3.14104 -0.00036 3.14113 0.00009 0.00003 -3.14123 3.14142 0.00016 0.00042 -3.14121 -3.14097 0.00058 -0.00032 -3.14154 3.14094 -0.00028 -0.00023 3.14137 3.14140 -0.00018 3.14129 -0.00004 -0.00032 3.14154 0.00011 -3.14123 -0.00000 0.00001 -0.00000 -0.00000 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00017 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00000 0.00000 -0.00005 0.00005 -0.00007 0.00005 -0.00002 -0.00002 -0.00006 0.00009 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00026 0.00014 0.00012 -0.00026 -0.00073 -0.00021 -0.00068 0.00015 0.00015 0.00011 0.00010 0.00015 0.00023 0.00065 0.00072 0.00061 0.00035 0.00011 -0.00015 0.00005 0.00012 -0.00003 0.00004 -0.00014 -0.00007 -0.00016 -0.00014 -0.00024 -0.00021 -0.00003 0.00000 0.00004 0.00008 0.00007 0.00007 0.00004 0.00004 0.00004 -0.00003 0.00001 -0.00007 0.00018 -0.00007 0.00025 0.00000 0.00008 -0.00016 -0.00001 0.00003 0.00000 0.00002 0.00017 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00000 0.00000 -0.00005 0.00005 -0.00007 0.00005 -0.00002 -0.00002 -0.00006 0.00009 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00026 0.00014 0.00012 -0.00026 -0.00073 -0.00021 -0.00068 0.00015 0.00015 0.00011 0.00010 0.00015 0.00023 0.00065 0.00072 0.00061 0.00035 0.00011 -0.00015 0.00005 0.00012 -0.00003 0.00004 -0.00014 -0.00007 -0.00016 -0.00014 -0.00024 -0.00021 -0.00003 0.00000 0.00004 0.00008 0.00007 0.00007 0.00004 0.00004 0.00004 -0.00003 0.00001 -0.00007 0.00018 -0.00007 0.00025 0.00000 0.00008 -0.00016 2.61895 2.66445 2.05088 2.71856 2.91976 2.68489 2.57100 2.67920 2.67316 2.58445 2.05154 2.04790 2.58112 2.05101 2.66897 2.04653 2.05511 2.47651 2.24859 2.26458 2.14194 2.06977 2.07148 2.05561 2.06930 2.15828 2.08712 2.07816 2.11790 2.08930 2.06566 2.12823 2.10593 2.07174 2.10551 2.08647 2.09441 2.10230 2.08073 2.08548 2.11697 2.06364 2.12518 2.09437 2.08351 2.17112 2.02856 2.06732 2.14233 2.05272 2.08814 -0.00079 3.13932 3.14108 -0.00199 0.00074 -3.14123 -3.14114 0.00008 0.00039 -3.14058 -3.13965 0.00257 -3.13271 0.00737 0.00731 -3.13580 0.00006 -3.14127 3.14101 -0.00031 3.14098 0.00003 -0.00013 -3.14137 3.14119 -0.00005 0.00039 -3.14121 -3.14093 0.00065 -0.00025 -3.14147 3.14098 -0.00024 -0.00019 3.14134 3.14141 -0.00024 3.14147 -0.00011 -0.00007 3.14154 0.00019 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001834 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.877333e-08 0.000000 1.385894 0.000000 2.418428 1.438592 0.000000 2.785969 2.471085 1.420794 0.000000 2.400053 2.833640 2.454629 1.417772 0.000000 1.409950 2.453814 2.819904 2.420371 1.367646 0.000000 1.085276 2.130272 3.404171 3.871126 3.372744 2.152880 0.000000 4.200251 3.753026 2.434861 1.414572 2.476519 3.721501 5.285492 0.000000 3.393067 3.919220 3.430236 2.160318 1.085624 2.135957 4.277660 2.698933 0.000000 2.165700 3.424020 3.903498 3.407044 2.132448 1.083705 2.472788 4.605645 2.470176 0.000000 4.994283 4.195241 2.756649 2.398530 3.708600 4.818776 6.055190 1.365879 4.055980 5.791421 0.000000 4.713464 3.606834 2.295055 2.724642 4.141198 4.946319 5.680774 2.384490 4.786291 6.009541 1.412342 0.000000 4.841333 4.631785 3.420757 2.165766 2.711257 4.072601 5.908258 1.085349 2.479003 4.776616 2.140931 3.386026 0.000000 6.062482 5.276362 3.837955 3.397640 4.613394 5.805683 7.129071 2.143773 4.787477 6.734086 1.082976 2.167269 2.499694 0.000000 5.660684 4.452178 3.265988 3.812054 5.228221 5.999340 6.572182 3.368329 5.862100 7.070566 2.164328 1.087516 4.288472 2.487321 0.000000 3.656761 2.412994 1.360517 2.425049 3.707241 4.180390 4.536810 2.801562 4.580084 5.263931 2.409020 1.310539 3.886874 3.366888 2.039600 0.000000 2.520860 1.544979 2.630677 3.916151 4.376553 3.847130 2.674486 5.065506 5.462113 4.686392 5.212498 4.267935 6.031322 6.251210 4.834648 2.957614 0.000000 3.612375 2.406732 2.992762 4.404511 5.154165 4.848787 3.861823 5.320766 6.225626 5.764776 5.155638 3.976488 6.366740 6.107710 4.288041 2.749712 1.189876 0.000000 2.767136 2.353500 3.674397 4.824540 5.006008 4.176957 2.421760 6.080927 6.068020 4.802247 6.349902 5.458209 6.984311 7.404210 6.030479 4.147833 1.198404 2.064498 0.000000 1.9869607 1.1750134 0.7383699 1 -427.314353814 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= 1.60D-14 1.67D-09 XBig12= 9.54D+01 5.31D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.60D-14 1.67D-09 XBig12= 1.16D+01 8.58D-01. 57 vectors produced by pass 2 Test12= 1.60D-14 1.67D-09 XBig12= 2.94D-01 9.91D-02. 57 vectors produced by pass 3 Test12= 1.60D-14 1.67D-09 XBig12= 2.74D-03 6.11D-03. 57 vectors produced by pass 4 Test12= 1.60D-14 1.67D-09 XBig12= 2.10D-05 6.97D-04. 57 vectors produced by pass 5 Test12= 1.60D-14 1.67D-09 XBig12= 1.37D-07 4.86D-05. 56 vectors produced by pass 6 Test12= 1.60D-14 1.67D-09 XBig12= 8.82D-10 3.47D-06. 30 vectors produced by pass 7 Test12= 1.60D-14 1.67D-09 XBig12= 5.20D-12 2.47D-07. 3 vectors produced by pass 8 Test12= 1.60D-14 1.67D-09 XBig12= 3.14D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 431 with 60 vectors. Isotropic polarizability for W= 0.000000 146.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.408390 -0.402631 -0.344328 -0.337737 -0.324123 -0.023296 0.022376 0.033952 0.038288 0.046767 0.920603 1.131524 1.849197 1.159999 1.200991 1.111414 1.077496 1.296268 0.118736 0.110447 4.254963142163D+02 PT9958.800S 2023-02-28T20:08:04.000 -10.31271 -10.30914 -10.30338 -10.30184 -10.28105 -6.84495 -1.06007 -0.96610 -0.92084 -0.86464 -0.85291 -0.75078 -0.73701 -0.71166 -0.63174 -0.62243 -0.60994 -0.57216 -0.55571 -0.52790 -0.51729 -0.51029 -0.50004 -0.48565 -0.44502 -0.44459 -0.41793 -0.40839 -0.40263 -0.34433 -0.33774 -0.32412 -0.02330 0.02238 0.03395 0.03829 0.04677 0.05454 0.06522 0.06802 0.07813 0.08420 0.08617 0.09194 0.09877 0.11522 0.12544 0.12551 0.13209 0.13436 0.14130 0.14405 0.14850 0.15970 0.16517 0.16639 0.16988 0.17438 0.17960 0.18072 0.18425 0.18718 0.19349 0.19874 0.19996 0.21070 0.21821 0.21965 0.22426 0.23453 0.24006 0.25015 0.25315 0.25848 0.26123 0.26453 0.27198 0.28375 0.28556 0.28745 0.29170 0.30632 0.30746 0.31479 0.31758 0.32037 0.32528 0.33590 0.34223 0.35028 0.35369 0.35860 0.36172 0.37137 0.37542 0.38052 0.39617 0.40115 0.40713 0.41379 0.42507 0.44525 0.46521 0.47100 0.47785 0.52302 0.55974 0.56580 0.57493 0.58151 0.60665 0.60891 0.62374 0.62919 0.63755 0.63892 0.64245 0.66045 0.66892 0.67301 0.67574 0.68672 0.69741 0.69987 0.71920 0.72019 0.73663 0.74335 0.74505 0.77496 0.79513 0.80328 0.81313 0.83427 0.84237 0.86145 0.86950 0.87031 0.89380 0.90200 0.92344 0.93336 0.93556 0.93735 0.95921 0.96250 0.97863 0.98562 0.99811 1.00204 1.01391 1.01555 1.02437 1.05198 1.05793 1.06756 1.10173 1.11100 1.12875 1.13951 1.15737 1.17064 1.17895 1.20229 1.20511 1.21798 1.26446 1.30896 1.32891 1.34774 1.36251 1.39116 1.44155 1.46087 1.51770 1.54923 1.57303 1.58270 1.61203 1.62811 1.63984 1.64239 1.66310 1.67133 1.70139 1.70493 1.71756 1.76414 1.77273 1.79267 1.79601 1.80076 1.81735 1.82103 1.82957 1.86898 1.87398 1.89693 1.91504 1.96762 1.97071 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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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10453 0.88461 0.24114 0.23376 0.15389 0.76740 0.53742 0.53151 0.39771 0.45537 0.17677 0.23374 0.33738 -0.05048 0.00904 0.15459 0.02551 0.00392 0.00970 0.00568 0.01768 0.02393 1.10443 0.88480 0.23455 0.23517 0.16443 0.75286 0.53493 0.54788 0.42930 0.47463 0.16533 0.17969 0.38565 0.06814 -0.45535 0.01657 -0.03121 0.00356 0.00772 0.00419 0.01981 0.01827 1.10454 0.88475 0.22136 0.23811 0.16400 0.76678 0.51035 0.54564 0.43077 0.41419 0.06310 0.22436 0.32401 0.80879 0.32197 1.55451 0.10880 0.00566 0.01497 0.01070 0.03018 0.03758 1.10436 0.88483 0.23355 0.23498 0.17217 0.75721 0.53265 0.53487 0.45034 0.38721 0.18576 0.17416 0.36751 -1.87350 -0.36821 0.04674 -0.09976 0.00459 0.01022 0.00913 0.02232 0.02435 1.10446 0.88464 0.23180 0.24097 0.16247 0.76222 0.52789 0.53324 0.41705 0.44808 0.17468 0.22979 0.34322 -0.00778 -0.20126 0.08721 0.03079 0.00403 0.00863 0.00702 0.01911 0.02032 1.10439 0.88470 0.23176 0.23951 0.16986 0.75455 0.52293 0.53375 0.43574 0.44747 0.25439 0.14743 0.36850 0.07199 0.10105 -0.03546 0.00995 0.00370 0.00414 0.00975 0.02266 0.01719 0.27285 0.48622 0.02652 -0.07033 0.00626 0.01283 0.00518 1.10446 0.88461 0.24343 0.23153 0.16068 0.76160 0.53696 0.52650 0.41401 0.45273 0.18205 0.21985 0.33808 0.03393 -0.07365 0.11005 0.04113 0.00412 0.01036 0.00558 0.01682 0.02303 0.27156 0.49182 0.02805 -0.01986 0.00731 0.01179 0.00544 0.27189 0.49228 0.01875 -0.04443 0.01452 0.00418 0.00589 1.10437 0.88467 0.23986 0.23167 0.17151 0.75279 0.53161 0.52570 0.43952 0.46975 0.17915 0.23774 0.37167 0.14003 0.00619 0.06260 -0.00057 0.00398 0.00828 0.00502 0.01633 0.02183 1.10453 0.88463 0.23486 0.23406 0.16079 0.76602 0.53295 0.51497 0.41357 0.44472 0.23773 0.08917 0.32424 -0.21138 0.06005 -0.00337 0.02413 0.00471 0.00529 0.01646 0.03683 0.02473 0.27134 0.49100 0.02342 -0.03711 0.00706 0.01216 0.00527 0.27117 0.49096 0.01586 -0.04879 0.00692 0.01195 0.00581 0.27382 0.49371 0.02126 -0.06510 0.01454 0.00305 0.00492 1.09562 0.89552 0.25947 0.30152 0.20729 0.88830 0.58864 0.65887 0.48981 0.78807 0.28507 0.35772 0.42696 -0.14103 -0.09379 -0.15127 -0.04887 0.00375 0.00480 0.00602 0.01349 0.00742 1.13286 0.85391 0.21843 0.21098 0.02331 0.67709 0.43012 0.42476 0.06590 0.46300 0.24386 0.16179 0.04502 0.08215 0.03293 -0.00101 0.00559 0.00529 0.00354 0.00693 0.02068 0.02087 0.26410 0.54915 0.18072 0.02733 0.01089 0.00280 0.00060 0.26366 0.55734 0.19525 -0.04930 0.00486 0.00820 0.00055 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 H H -0.254822 0.254649 -2.785109 2.204508 -0.028590 -0.299960 0.260467 -0.227865 0.203900 0.236922 -0.403697 0.100326 0.226872 0.246129 0.253803 0.156611 -0.127994 -0.035589 0.019440 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 C C C C C C C C C N B 0.005645 0.254649 -2.785109 2.204508 0.175310 -0.063039 -0.000993 -0.157567 0.354129 0.156611 -0.144143 -0.00000 181.159 15.220 183.509 -14.827 -3.261 73.747 175.459 9.576 168.294 -13.121 -2.265 80.070 -5.6443 -0.0003 0.0003 0.0003 7.9396 16.9284 98.0383 154.1744 196.3651 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 98.0178 154.1720 196.3640 274.0981 278.4235 417.6843 437.5670 487.3079 494.3492 530.0742 538.5907 578.6536 654.8969 709.2758 784.2664 822.1549 829.1886 864.8723 865.2383 900.6820 970.0316 992.5499 1014.0603 1022.8725 1029.7964 1055.5366 1070.4378 1106.2266 1163.0850 1189.8099 1235.5701 1239.1658 1279.6244 1301.7187 1355.6487 1403.5528 1427.0199 1464.5617 1511.9389 1550.8635 1637.2476 1662.5332 1688.1147 2565.1390 2672.9363 3161.8281 3183.3955 3189.2636 3190.3728 3212.8522 3219.7032 2.6978 2.3824 2.9193 1.7144 2.7570 4.0334 3.4422 3.0759 6.3968 5.8160 3.1836 6.4399 3.1703 5.7246 1.2049 3.5679 1.7565 2.6779 2.0193 4.0845 1.3375 1.4161 1.3785 1.4323 1.3855 3.3646 2.6414 2.2083 1.2669 1.2729 1.5975 1.6609 1.6924 2.0558 3.0532 4.6303 2.3376 2.0181 2.8523 3.9701 6.9049 5.4973 6.7329 1.0634 1.1172 1.0904 1.0879 1.0904 1.0914 1.0974 1.0975 0.0153 0.0334 0.0663 0.0759 0.1259 0.4146 0.3883 0.4304 0.9211 0.9628 0.5441 1.2705 0.8011 1.6968 0.4366 1.4209 0.7116 1.1802 0.8907 1.9522 0.7415 0.8219 0.8352 0.8829 0.8657 2.2087 1.7832 1.5922 1.0097 1.0617 1.4369 1.5027 1.6327 2.0524 3.3059 5.3742 2.8047 2.5504 3.8417 5.6261 10.9053 8.9524 11.3047 4.1225 4.7026 6.4227 6.4957 6.5345 6.5453 6.6740 6.7033 0.2543 3.0300 3.2020 0.5451 2.4002 0.1727 3.3843 0.1006 8.3266 0.2067 6.6186 16.1711 1.0341 0.3668 3.3317 4.0690 89.3030 26.9310 16.7024 12.3823 5.7185 0.2194 17.7964 27.5347 0.7544 1.3783 18.1720 1.8482 12.3322 8.8286 3.4297 23.6092 13.5586 150.0468 12.1552 3.8313 0.8014 2.7631 19.1078 59.7870 144.8210 16.1460 57.5034 268.3164 129.0573 30.7213 1.9359 6.2828 14.1774 22.0791 15.1727 -0.01 -0.00 -0.12 -0.01 -0.00 -0.05 -0.00 -0.00 -0.04 0.01 0.00 0.06 0.01 0.00 0.05 -0.01 -0.00 -0.07 -0.02 -0.00 -0.17 0.02 0.00 0.14 0.02 0.00 0.12 -0.01 -0.00 -0.11 0.01 0.00 0.05 -0.02 0.00 -0.12 0.03 0.00 0.24 0.01 0.00 0.09 -0.03 0.00 -0.23 -0.02 0.00 -0.15 0.03 -0.00 0.25 0.10 -0.01 0.81 -0.01 0.00 -0.00 0.02 0.00 0.14 0.00 0.00 0.04 -0.01 -0.00 -0.10 -0.01 -0.00 -0.09 -0.02 -0.00 -0.13 -0.00 0.00 -0.02 0.04 0.00 0.32 0.01 0.00 0.08 -0.03 -0.00 -0.20 -0.00 0.00 -0.02 0.02 0.00 0.17 -0.00 -0.00 -0.02 0.02 0.00 0.17 0.05 0.00 0.35 -0.01 -0.00 -0.05 -0.02 -0.00 -0.15 0.01 0.00 0.04 -0.06 0.01 -0.50 0.08 0.00 0.56 0.00 0.00 0.02 -0.02 -0.00 -0.15 -0.02 -0.00 -0.16 -0.02 -0.00 -0.17 0.00 -0.00 0.02 0.03 0.00 0.20 0.01 0.00 0.08 -0.02 -0.00 -0.12 0.01 0.00 0.10 0.06 0.00 0.43 0.01 0.00 0.10 0.02 0.00 0.16 -0.03 -0.00 -0.18 0.03 0.01 0.23 0.05 0.01 0.35 -0.00 0.00 -0.04 0.00 -0.00 0.04 0.07 -0.01 0.57 -0.05 -0.00 -0.27 -0.03 -0.00 -0.11 -0.02 0.01 -0.09 -0.03 0.01 -0.06 -0.01 0.01 0.01 0.00 0.01 0.12 -0.01 0.00 0.00 -0.03 -0.01 -0.12 0.01 -0.00 -0.03 0.02 0.00 0.29 -0.00 0.00 0.06 0.01 -0.03 -0.04 0.00 -0.03 0.05 0.03 0.01 -0.05 0.02 -0.03 -0.08 0.02 -0.05 0.13 -0.02 -0.02 0.03 0.08 0.05 0.08 0.02 0.14 -0.43 0.24 0.01 0.74 -0.03 -0.01 0.05 -0.04 0.03 0.04 -0.08 0.03 0.03 -0.05 0.04 0.00 -0.05 0.02 -0.04 -0.03 0.00 0.01 -0.02 -0.02 0.05 0.05 0.00 0.01 -0.09 0.00 -0.11 -0.03 -0.00 -0.01 0.05 -0.09 0.01 -0.01 -0.12 -0.02 0.12 0.05 0.00 0.11 -0.12 0.03 -0.02 -0.19 -0.05 -0.09 -0.07 -0.00 0.24 0.19 -0.07 0.29 0.48 0.18 0.45 0.02 -0.42 0.00 0.00 0.04 -0.03 -0.00 -0.22 -0.01 -0.00 -0.08 -0.01 -0.00 -0.06 -0.02 -0.00 -0.17 0.01 0.00 0.11 0.02 0.00 0.19 0.03 0.00 0.26 -0.03 -0.00 -0.28 0.04 0.01 0.30 -0.02 -0.00 -0.16 -0.01 -0.00 -0.08 0.08 0.00 0.64 -0.03 -0.00 -0.24 -0.01 0.00 -0.09 0.03 0.00 0.24 0.00 0.00 0.01 0.02 0.01 0.14 0.03 -0.00 0.17 -0.10 0.12 0.01 -0.06 -0.08 0.01 0.08 -0.15 -0.01 0.08 -0.16 -0.01 0.11 0.08 -0.01 -0.03 0.18 0.00 -0.21 0.17 0.02 -0.10 -0.11 0.01 0.30 0.19 -0.04 -0.04 0.28 0.00 -0.13 0.03 0.02 -0.06 0.06 0.01 -0.25 -0.21 0.03 -0.20 0.07 0.03 -0.05 0.18 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