Gaussian 16 GINC-IRENE3491 ZOUBRITL NaphtPyrid_Me-DZ ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 158.93139999999997 0 1 AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/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;-2.6145,4.6962,.0215;-.1538,4.6931,-.4062;-.6457,1.365,-.3373;-1.8612,-1.307,-.0038;-.5046,-1.5032,.7619;.2939,-1.3849,.0162;-.3085,-.7617,1.5387;-.4041,-2.5134,1.1731;-2.5165,-2.5533,-.7126;-3.0577,-3.1195,.0608;-3.2349,-2.3137,-1.5003;-1.764,-3.2434,-1.1068;-.0524,2.5284,-.4371; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NaphtPyrid_Me.log NProcShared=64 Mem=60GB Chk=NaphtPyrid_Me-DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 NaphtPyrid_Me-DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 14 15 15 16 16 16 20 20 20 2 6 7 3 15 4 14 5 8 6 9 10 11 12 13 24 24 16 20 17 18 19 21 22 23 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 1.0831 1.4129 1.3098 1.57 1.5764 1.099 1.0917 1.0953 1.1007 1.0927 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 13 3 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 6 7 7 3 15 15 4 14 14 5 8 8 6 9 9 5 10 10 11 12 12 13 24 24 24 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 14 122.491 119.3494 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 121.6968 118.3564 119.9458 118.4615 122.0981 119.0917 118.6617 106.4665 114.6719 112.186 106.2146 106.6977 110.0461 107.1654 115.088 112.002 107.2161 105.4796 109.3087 124.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 7 7 2 2 7 7 1 1 15 15 1 1 3 3 2 2 14 14 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 12 12 8 13 3 2 2 2 20 20 20 2 2 2 16 16 16 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 14 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 15 15 15 15 4 4 4 4 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 24 24 24 16 16 16 16 16 16 20 20 20 20 20 20 3 15 3 15 5 10 5 10 4 14 4 14 16 20 16 20 5 8 5 8 24 24 6 9 6 9 11 12 11 12 1 10 1 10 13 24 13 24 14 14 11 17 18 19 17 18 19 21 22 23 21 22 23 -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 179.902 0.2605 0.2168 -179.4247 -0.3185 -179.9664 -0.2942 -98.1472 18.9953 145.4867 86.3266 -156.531 -30.0396 -94.1405 24.9808 150.6396 81.5227 -159.3559 -33.6971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00342 0.00445 0.01399 0.01704 0.01828 0.01832 0.01916 0.02030 0.02066 0.02100 0.02173 0.02199 0.02223 0.02253 0.02327 0.02361 0.05242 0.06388 0.06907 0.07145 0.13664 0.15017 0.15983 0.16000 0.16001 0.16004 0.16012 0.16016 0.16075 0.16425 0.16703 0.21105 0.22158 0.22710 0.23562 0.24485 0.24796 0.25197 0.25503 0.25602 0.26001 0.26590 0.31294 0.33094 0.33600 0.33843 0.34203 0.34413 0.34528 0.35016 0.35357 0.35364 0.35450 0.35514 0.35705 0.38796 0.41726 0.41865 0.43308 0.43918 0.46144 0.48088 0.50567 0.55558 0.66009 -8.57908158e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.60598 2.68255 2.05398 2.70897 2.98509 2.68160 2.57794 2.68404 2.65715 2.58425 2.05207 2.05114 2.59119 2.05167 2.04998 2.56608 2.45264 2.97036 2.98177 2.07724 2.06520 2.07024 2.08119 2.06630 2.06917 2.13683 2.08509 2.06115 2.04282 2.08634 2.15257 2.10925 2.04693 2.12656 2.08709 2.02853 2.16752 2.08484 2.08158 2.11669 2.10476 2.08242 2.09597 2.05561 2.11172 2.11584 2.12713 2.15484 2.00120 2.10703 2.12523 2.07392 2.08139 1.85524 2.00007 1.96246 1.85124 1.86646 1.91881 1.86768 2.00763 1.95624 1.87061 1.84221 1.90949 2.09362 -0.04265 3.04288 3.11536 -0.08229 0.02970 -3.11929 -3.12810 0.00610 0.02457 -3.08580 -3.05864 0.11417 -2.32683 0.73617 0.75500 -2.46519 0.00635 -3.12624 3.11528 -0.01731 3.12958 0.01954 -0.02050 3.13316 3.11132 -0.01821 0.00400 3.13992 -3.12812 0.00780 0.00347 -3.13068 3.13274 -0.00140 -3.14114 0.00757 0.00614 -3.12833 -0.00626 -3.14120 -0.00744 -1.67942 0.35924 2.56710 1.54110 -2.70343 -0.49556 -1.63516 0.44053 2.63641 1.42985 -2.77765 -0.58177 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00007 -0.00004 0.00010 -0.00006 0.00004 0.00003 -0.00000 0.00002 0.00005 0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 -0.00000 0.00004 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00035 0.00028 0.00032 0.00037 0.00030 0.00033 0.00073 0.00058 0.00067 0.00072 0.00056 0.00066 0.00002 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00004 0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00001 0.00006 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00007 -0.00009 0.00013 0.00011 0.00020 0.00018 0.00000 -0.00000 0.00002 0.00002 0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00008 0.00003 -0.00007 -0.00018 -0.00014 -0.00015 -0.00017 -0.00012 -0.00013 0.00009 0.00007 0.00006 0.00007 0.00006 0.00005 0.00003 -0.00003 -0.00000 -0.00004 0.00000 -0.00001 0.00008 -0.00002 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00002 -0.00000 0.00006 -0.00006 0.00000 -0.00004 -0.00000 0.00004 -0.00000 0.00003 -0.00003 0.00003 -0.00000 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00007 0.00005 -0.00005 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00006 -0.00006 0.00011 -0.00007 0.00005 0.00004 -0.00002 0.00002 0.00012 0.00001 0.00011 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00004 -0.00013 -0.00015 0.00014 0.00011 0.00024 0.00021 0.00001 -0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00002 -0.00005 0.00017 0.00015 0.00017 0.00020 0.00018 0.00020 0.00082 0.00065 0.00074 0.00079 0.00062 0.00071 2.60601 2.68252 2.05398 2.70893 2.98509 2.68159 2.57802 2.68402 2.65717 2.58427 2.05206 2.05115 2.59117 2.05166 2.04999 2.56612 2.45264 2.97034 2.98177 2.07724 2.06520 2.07024 2.08120 2.06630 2.06916 2.13680 2.08513 2.06114 2.04281 2.08636 2.15256 2.10931 2.04687 2.12656 2.08705 2.02853 2.16757 2.08484 2.08161 2.11666 2.10480 2.08242 2.09594 2.05562 2.11175 2.11580 2.12711 2.15486 2.00119 2.10703 2.12524 2.07386 2.08144 1.85519 2.00008 1.96248 1.85124 1.86648 1.91881 1.86762 2.00757 1.95634 1.87054 1.84226 1.90953 2.09360 -0.04263 3.04300 3.11537 -0.08218 0.02970 -3.11929 -3.12809 0.00610 0.02455 -3.08585 -3.05877 0.11402 -2.32669 0.73628 0.75524 -2.46498 0.00635 -3.12624 3.11530 -0.01729 3.12961 0.01955 -0.02049 3.13316 3.11134 -0.01819 0.00399 3.13990 -3.12814 0.00777 0.00345 -3.13069 3.13273 -0.00140 -3.14112 0.00755 0.00617 -3.12835 -0.00620 -3.14118 -0.00749 -1.67925 0.35938 2.56727 1.54130 -2.70325 -0.49536 -1.63434 0.44117 2.63715 1.43064 -2.77704 -0.58106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001221 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.011101e-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 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 14 15 15 16 16 16 20 20 20 2 6 7 3 15 4 14 5 8 6 9 10 11 12 13 24 24 16 20 17 18 19 21 22 23 1.379 1.4195 1.0869 1.4335 1.5796 1.419 1.3642 1.4203 1.4061 1.3675 1.0859 1.0854 1.3712 1.0857 1.0848 1.3579 1.2979 1.5718 1.5779 1.0992 1.0929 1.0955 1.1013 1.0934 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 13 3 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 6 7 7 3 15 15 4 14 14 5 8 8 6 9 9 5 10 10 11 12 12 13 24 24 24 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 14 122.4314 119.4671 118.095 117.045 119.5385 123.333 120.8513 117.2807 121.8429 119.5816 116.2264 124.1898 119.4527 119.266 121.2776 120.5941 119.3142 120.0904 117.7778 120.9926 121.2287 121.8755 123.4633 114.6601 120.7241 121.7668 118.8271 119.255 106.2975 114.5957 112.4406 106.0684 106.9403 109.9399 107.0101 115.0288 112.084 107.1783 105.5509 109.4059 119.9558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 15 15 1 1 3 3 2 2 14 14 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 12 12 8 13 3 2 2 2 20 20 20 2 2 2 16 16 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 14 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 15 15 15 15 4 4 4 4 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 24 24 24 16 16 16 16 16 16 20 20 20 20 20 3 15 3 15 5 10 5 10 4 14 4 14 16 20 16 20 5 8 5 8 24 24 6 9 6 9 11 12 11 12 1 10 1 10 13 24 13 24 14 14 11 17 18 19 17 18 19 21 22 23 21 22 -2.4436 174.3443 178.4972 -4.7149 1.7015 -178.7219 -179.2269 0.3496 1.4077 -176.8036 -175.2473 6.5415 -133.3174 42.1793 43.2582 -141.2451 0.3637 -179.1202 178.4922 -0.9917 179.3116 1.1193 -1.1748 179.5166 178.2655 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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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 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0.00348 0.00596 0.00268 0.53172 0.31068 0.00748 0.00187 0.00262 1.99626 0.68796 0.75623 0.72683 0.56908 0.44320 0.19025 0.16860 0.39749 0.00375 0.00594 0.00528 0.01522 0.01932 0.52850 0.30263 0.00307 0.00655 0.00242 0.53330 0.29836 0.00356 0.00547 0.00247 1.99766 0.82039 0.82074 0.89437 0.64298 0.88645 0.34092 0.39011 0.43861 0.00615 0.00738 0.00952 0.01957 0.01208 1.99624 0.55972 0.49260 0.59166 0.29772 0.33171 0.10657 0.12073 0.10013 0.00669 0.00863 0.00918 0.01247 0.01541 1.99661 0.64421 0.73153 0.69750 0.70122 0.62703 0.38657 0.33664 0.35696 0.00196 0.00561 0.00679 0.00591 0.00157 0.50967 0.32328 0.00556 0.00269 0.00437 0.52098 0.34331 0.00297 0.00426 0.00476 0.52096 0.35348 0.00302 0.00614 0.00285 1.99660 0.64250 0.70140 0.72869 0.69771 0.63870 0.36677 0.38141 0.35056 0.00182 0.00810 0.00452 0.00177 0.00551 0.51235 0.33779 0.00370 0.00444 0.00443 0.52117 0.34264 0.00414 0.00303 0.00472 0.51783 0.33656 0.00469 0.00445 0.00293 1.99744 0.82566 0.96660 0.74512 0.64487 0.83640 0.54083 0.18297 0.44731 0.00616 0.00705 0.00977 0.01149 0.02019 Mulliken charges: 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 C C C C C C H C H H C H H N B C H H H C H H H N -0.182514 0.033772 0.108204 0.119687 -0.156686 -0.115321 0.131189 -0.139759 0.145133 0.145632 0.014588 0.156823 0.156832 -0.286941 0.350538 -0.500097 0.154430 0.123717 0.113557 -0.526054 0.137293 0.124302 0.133558 -0.241883 -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 -0.383541 -0.380045 -0.346678 -0.312460 -0.310837 -0.009847 0.036707 0.049527 0.109579 0.159245 1.275207 1.437744 1.239204 1.241545 2.104206 1.491681 1.466442 1.209651 1.311469 1.667637 5.184113438826D+02 -4.2286 1.4425 0.7834 4.5360 -58.5759 -59.1929 -78.1363 -8.5953 -2.0323 0.7336 6.7258 6.1088 -12.8346 -8.5953 -2.0323 0.7336 404.7909 -130.6409 3.3195 122.4992 -42.7165 14.6096 174.0694 -75.5282 3.1984 0.2581 -2765.4951 -1965.5810 -181.8459 311.8928 -48.0131 275.2089 1.6975 32.4537 16.9784 -800.2318 -610.8835 -444.7040 16.9736 -8.5410 163.0288 0 -521.8635594 7.892E-9 8.93E-6 5.0004716,4.5417151,-9.5421866,-6.3903832,-1.5109523,0.5453844 C01 [X(C10H11B1N2)] -1.6636415 0.5675118 0.3082158 -0.000019257 -0.000001611 0.000003454 0.000020624 0.000004949 -0.000002022 -0.000048190 -0.000003236 0.000007946 -0.000004628 0.000012741 -0.000000233 0.000008778 -0.000001255 0.000000545 0.000012952 -0.000015411 -0.000000470 -0.000000457 0.000000642 0.000002917 -0.000007474 -0.000001781 0.000002905 -0.000005547 -0.000005079 0.000002390 -0.000002179 -0.000000870 0.000003385 -0.000009713 0.000005320 -0.000002015 0.000004911 0.000001383 -0.000001553 -0.000005108 0.000006934 -0.000000378 0.000015077 -0.000022460 -0.000005938 0.000008935 0.000005112 0.000000632 0.000002017 0.000007415 -0.000002270 -0.000000012 -0.000000206 -0.000003185 0.000002393 -0.000001265 -0.000000846 0.000002694 -0.000000850 -0.000001671 0.000005258 -0.000004746 -0.000001633 0.000000359 0.000001022 -0.000000725 -0.000000330 0.000001748 0.000001527 0.000001111 0.000001399 -0.000000753 0.000017787 0.000010104 -0.000002009 158.93139999999997 AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/rC:-4.0151,.0565,.2239;-2.6508,.0692,.0234;-2.0196,1.3518,-.0834;-2.7739,2.547,.0444;-4.171,2.4716,.289;-4.7737,1.247,.3737;-4.5376,-.8946,.286;-2.0601,3.7503,-.096;-4.7419,3.3894,.3938;-5.8424,1.1775,.5502;-.7143,3.6695,-.3461;-2.5608,4.7101,-.0141;-.0997,4.5554,-.4656;-.6815,1.3701,-.3483;-1.8545,-1.2948,-.0006;-.5163,-1.486,.8015;.2997,-1.2978,.0894;-.372,-.7776,1.621;-.3907,-2.5111,1.1672;-2.4772,-2.526,-.7662;-3.0391,-3.1157,-.0249;-3.1738,-2.2676,-1.5685;-1.7077,-3.2006,-1.1558;-.0453,2.4946,-.472; Gaussian 16 GINC-IRENE3491 ZOUBRITL NaphtPyrid_Me-DZ ES64L-G16RevC.01 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 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/rC:-4.0151,.0565,.2239;-2.6508,.0692,.0234;-2.0196,1.3518,-.0834;-2.7739,2.547,.0444;-4.171,2.4716,.289;-4.7737,1.247,.3737;-4.5376,-.8946,.286;-2.0601,3.7503,-.096;-4.7419,3.3894,.3938;-5.8424,1.1775,.5502;-.7143,3.6695,-.3461;-2.5608,4.7101,-.0141;-.0997,4.5554,-.4656;-.6815,1.3701,-.3483;-1.8545,-1.2948,-.0006;-.5163,-1.486,.8015;.2997,-1.2978,.0894;-.372,-.7776,1.621;-.3907,-2.5111,1.1672;-2.4772,-2.526,-.7662;-3.0391,-3.1157,-.0249;-3.1738,-2.2676,-1.5685;-1.7077,-3.2006,-1.1558;-.0453,2.4946,-.472; NaphtPyrid_Me-DZ 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 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 14 15 15 16 16 16 20 20 20 2 6 7 3 15 4 14 5 8 6 9 10 11 12 13 24 24 16 20 17 18 19 21 22 23 1.379 1.4195 1.0869 1.4335 1.5796 1.419 1.3642 1.4203 1.4061 1.3675 1.0859 1.0854 1.3712 1.0857 1.0848 1.3579 1.2979 1.5718 1.5779 1.0992 1.0929 1.0955 1.1013 1.0934 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 13 3 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 6 7 7 3 15 15 4 14 14 5 8 8 6 9 9 5 10 10 11 12 12 13 24 24 24 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 14 122.4314 119.4671 118.095 117.045 119.5385 123.333 120.8513 117.2807 121.8429 119.5816 116.2264 124.1898 119.4527 119.266 121.2776 120.5941 119.3142 120.0904 117.7778 120.9926 121.2287 121.8755 123.4633 114.6601 120.7241 121.7668 118.8271 119.255 106.2975 114.5957 112.4406 106.0684 106.9403 109.9399 107.0101 115.0288 112.084 107.1783 105.5509 109.4059 119.9558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 7 7 2 2 7 7 1 1 15 15 1 1 3 3 2 2 14 14 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 12 12 8 13 3 2 2 2 20 20 20 2 2 2 16 16 16 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 14 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 15 15 15 15 4 4 4 4 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 24 24 24 16 16 16 16 16 16 20 20 20 20 20 20 3 15 3 15 5 10 5 10 4 14 4 14 16 20 16 20 5 8 5 8 24 24 6 9 6 9 11 12 11 12 1 10 1 10 13 24 13 24 14 14 11 17 18 19 17 18 19 21 22 23 21 22 23 -2.4436 174.3443 178.4972 -4.7149 1.7015 -178.7219 -179.2269 0.3496 1.4077 -176.8036 -175.2473 6.5415 -133.3174 42.1793 43.2582 -141.2451 0.3637 -179.1202 178.4922 -0.9917 179.3116 1.1193 -1.1748 179.5166 178.2655 -1.0431 0.2294 179.9042 -179.228 0.4468 0.1986 -179.3746 179.4929 -0.0804 -179.974 0.4338 0.352 -179.2401 -0.3588 -179.9777 -0.4261 -96.2238 20.5828 147.0842 88.2983 -154.8951 -28.3937 -93.6876 25.2403 151.0553 81.9242 -159.1479 -33.3329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00088 0.00246 0.01205 0.01439 0.01521 0.01574 0.01777 0.01946 0.02210 0.02458 0.02610 0.02711 0.02814 0.02923 0.03159 0.03629 0.03885 0.04047 0.05176 0.05278 0.09771 0.10552 0.10734 0.11019 0.11177 0.11212 0.11415 0.11606 0.12312 0.12740 0.12850 0.14354 0.15948 0.16955 0.18565 0.19253 0.20062 0.20265 0.22101 0.24041 0.25610 0.25947 0.27079 0.28050 0.30641 0.33247 0.33791 0.34305 0.34522 0.34885 0.35033 0.36288 0.36438 0.36649 0.36745 0.36875 0.38479 0.39970 0.42234 0.44377 0.47201 0.50444 0.52390 0.53033 0.56922 Angle between NR and scaled steps= 0.40 degrees. Angle between quadratic step and forces= 87.09 degrees. 1 2 3 0.01638826 0.00019986 0.00000004 0.00016476 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.60598 2.68255 2.05398 2.70897 2.98509 2.68160 2.57794 2.68404 2.65715 2.58425 2.05207 2.05114 2.59119 2.05167 2.04998 2.56608 2.45264 2.97036 2.98177 2.07724 2.06520 2.07024 2.08119 2.06630 2.06917 2.13683 2.08509 2.06115 2.04282 2.08634 2.15257 2.10925 2.04693 2.12656 2.08709 2.02853 2.16752 2.08484 2.08158 2.11669 2.10476 2.08242 2.09597 2.05561 2.11172 2.11584 2.12713 2.15484 2.00120 2.10703 2.12523 2.07392 2.08139 1.85524 2.00007 1.96246 1.85124 1.86646 1.91881 1.86768 2.00763 1.95624 1.87061 1.84221 1.90949 2.09362 -0.04265 3.04288 3.11536 -0.08229 0.02970 -3.11929 -3.12810 0.00610 0.02457 -3.08580 -3.05864 0.11417 -2.32683 0.73617 0.75500 -2.46519 0.00635 -3.12624 3.11528 -0.01731 3.12958 0.01954 -0.02050 3.13316 3.11132 -0.01821 0.00400 3.13992 -3.12812 0.00780 0.00347 -3.13068 3.13274 -0.00140 -3.14114 0.00757 0.00614 -3.12833 -0.00626 -3.14120 -0.00744 -1.67942 0.35924 2.56710 1.54110 -2.70343 -0.49556 -1.63516 0.44053 2.63641 1.42985 -2.77765 -0.58177 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 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6.350467 5.614281 3.924837 7.039995 7.418519 6.258837 6.988610 8.038051 7.950907 4.753531 2.233337 2.861824 3.033307 3.919885 2.757906 1.094960 1.748838 1.786099 0.000000 4.710398 3.593958 2.314017 2.777502 4.195315 4.962774 5.678167 2.403639 4.858761 6.032061 1.357910 3.383193 2.061538 1.297882 4.225511 4.205818 3.849208 3.898086 5.278513 5.586294 6.374753 5.802416 5.972084 0.000000 1.2381517 0.7182662 0.4805059 1 -521.863559372 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=871117571. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.15D-14 1.33D-09 XBig12= 9.39D+01 5.12D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.15D-14 1.33D-09 XBig12= 1.00D+01 4.38D-01. 72 vectors produced by pass 2 Test12= 1.15D-14 1.33D-09 XBig12= 2.11D-01 9.96D-02. 72 vectors produced by pass 3 Test12= 1.15D-14 1.33D-09 XBig12= 1.82D-03 4.82D-03. 72 vectors produced by pass 4 Test12= 1.15D-14 1.33D-09 XBig12= 1.14D-05 3.22D-04. 72 vectors produced by pass 5 Test12= 1.15D-14 1.33D-09 XBig12= 5.25D-08 2.31D-05. 61 vectors produced by pass 6 Test12= 1.15D-14 1.33D-09 XBig12= 2.36D-10 1.21D-06. 16 vectors produced by pass 7 Test12= 1.15D-14 1.33D-09 XBig12= 1.06D-12 9.04D-08. 3 vectors produced by pass 8 Test12= 1.15D-14 1.33D-09 XBig12= 4.18D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 512 with 75 vectors. Isotropic polarizability for W= 0.000000 143.40 Bohr**3. 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4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 1.99659 0.68036 0.75580 0.74044 0.55148 0.52371 0.21135 0.26320 0.42354 0.00294 0.00532 0.00310 0.01032 0.01437 1.99700 0.67819 0.76045 0.76833 0.53330 0.54463 0.12130 0.14348 0.38845 0.00264 0.00532 0.00324 0.01031 0.00959 1.99661 0.68893 0.71569 0.76661 0.57344 0.41734 0.08854 0.20049 0.38824 0.00405 0.00799 0.00646 0.01841 0.01901 1.99659 0.68479 0.75937 0.76280 0.56197 0.42844 0.13865 0.11581 0.39045 0.00334 0.00700 0.00530 0.01211 0.01371 1.99653 0.67979 0.73581 0.76211 0.56772 0.49154 0.22777 0.24006 0.42080 0.00286 0.00442 0.00423 0.01149 0.01155 1.99658 0.68160 0.74418 0.76218 0.54884 0.50214 0.26636 0.16584 0.41249 0.00270 0.00259 0.00661 0.01299 0.01022 0.53197 0.32481 0.00307 0.00642 0.00253 1.99658 0.68445 0.76492 0.75152 0.54822 0.49844 0.19307 0.26816 0.39972 0.00307 0.00556 0.00338 0.01094 0.01171 0.53000 0.31275 0.00348 0.00596 0.00268 0.53172 0.31068 0.00748 0.00187 0.00262 1.99626 0.68796 0.75623 0.72683 0.56908 0.44320 0.19025 0.16860 0.39749 0.00375 0.00594 0.00528 0.01522 0.01932 0.52850 0.30263 0.00307 0.00655 0.00242 0.53330 0.29836 0.00356 0.00547 0.00247 1.99766 0.82039 0.82074 0.89437 0.64298 0.88645 0.34092 0.39011 0.43861 0.00615 0.00738 0.00952 0.01957 0.01208 1.99624 0.55972 0.49260 0.59166 0.29772 0.33171 0.10657 0.12073 0.10013 0.00669 0.00863 0.00918 0.01247 0.01541 1.99661 0.64421 0.73153 0.69750 0.70122 0.62703 0.38657 0.33664 0.35696 0.00196 0.00561 0.00679 0.00591 0.00157 0.50967 0.32328 0.00556 0.00269 0.00437 0.52098 0.34331 0.00297 0.00426 0.00476 0.52096 0.35348 0.00302 0.00614 0.00285 1.99660 0.64250 0.70140 0.72869 0.69771 0.63870 0.36677 0.38141 0.35056 0.00182 0.00810 0.00452 0.00177 0.00551 0.51235 0.33779 0.00370 0.00444 0.00443 0.52117 0.34264 0.00414 0.00303 0.00472 0.51783 0.33656 0.00469 0.00445 0.00293 1.99744 0.82566 0.96660 0.74512 0.64487 0.83640 0.54083 0.18297 0.44731 0.00616 0.00705 0.00977 0.01149 0.02019 Mulliken charges: 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 C C C C C C H C H H C H H N B C H H H C H H H N -0.182514 0.033772 0.108204 0.119687 -0.156686 -0.115321 0.131189 -0.139759 0.145133 0.145632 0.014588 0.156824 0.156832 -0.286942 0.350539 -0.500097 0.154430 0.123717 0.113557 -0.526054 0.137293 0.124302 0.133558 -0.241882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 14 15 16 20 24 C C C C C C C C N B C C N -0.051325 0.033772 0.108204 0.119687 -0.011553 0.030311 0.017065 0.171420 -0.286942 0.350539 -0.108393 -0.130902 -0.241882 -0.00000 173.197 10.770 188.446 -13.677 -1.856 68.550 182.877 9.625 177.213 -17.042 -1.438 77.327 -25.2539 -9.6708 -0.0007 -0.0006 -0.0003 1.7778 15.1747 69.6063 85.9109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8501 69.2804 85.8969 111.5779 133.6494 178.0540 187.0307 266.1698 312.4802 357.9966 424.0272 437.0903 454.2988 489.1820 546.2217 551.2277 579.8594 672.4579 692.1942 710.0900 796.6870 815.3469 837.3027 842.3390 853.5604 884.8749 893.6560 921.1020 959.5348 1010.7544 1011.8845 1024.8488 1069.1062 1099.7863 1153.7848 1161.6782 1172.1635 1218.6019 1236.9150 1295.3977 1323.4478 1340.2503 1350.5230 1354.9434 1443.4814 1448.6602 1464.6816 1468.0758 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AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/rC:-4.0151,.0565,.2239;-2.6508,.0692,.0234;-2.0196,1.3518,-.0834;-2.7739,2.547,.0444;-4.171,2.4716,.289;-4.7737,1.247,.3737;-4.5376,-.8946,.286;-2.0601,3.7503,-.096;-4.7419,3.3894,.3938;-5.8424,1.1775,.5502;-.7143,3.6695,-.3461;-2.5608,4.7101,-.0141;-.0997,4.5554,-.4656;-.6815,1.3701,-.3483;-1.8545,-1.2948,-.0006;-.5163,-1.486,.8015;.2997,-1.2978,.0894;-.372,-.7776,1.621;-.3907,-2.5111,1.1672;-2.4772,-2.526,-.7662;-3.0391,-3.1157,-.0249;-3.1738,-2.2676,-1.5685;-1.7077,-3.2006,-1.1558;-.0453,2.4946,-.472; Gaussian 16 GINC-IRENE3491 ZOUBRITL NaphtPyrid_Me ES64L-G16RevC.01 25-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/rC:-4.0151,.0565,.2239;-2.6508,.0692,.0234;-2.0196,1.3518,-.0834;-2.7739,2.547,.0444;-4.171,2.4716,.289;-4.7737,1.247,.3737;-4.5376,-.8946,.286;-2.0601,3.7503,-.096;-4.7419,3.3894,.3938;-5.8424,1.1775,.5502;-.7143,3.6695,-.3461;-2.5608,4.7101,-.0141;-.0997,4.5554,-.4656;-.6815,1.3701,-.3483;-1.8545,-1.2948,-.0006;-.5163,-1.486,.8015;.2997,-1.2978,.0894;-.372,-.7776,1.621;-.3907,-2.5111,1.1672;-2.4772,-2.526,-.7662;-3.0391,-3.1157,-.0249;-3.1738,-2.2676,-1.5685;-1.7077,-3.2006,-1.1558;-.0453,2.4946,-.472; NProcShared=64 Mem=60GB OldChk=NaphtPyrid_Me-DZ.chk Chk=NaphtPyrid_Me.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 NaphtPyrid_Me Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "NaphtPyrid_Me.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 33 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00106 0.00244 0.01273 0.01404 0.01531 0.01617 0.01786 0.01996 0.02220 0.02482 0.02610 0.02719 0.02815 0.02947 0.03164 0.03624 0.04132 0.04254 0.05062 0.06132 0.09651 0.10473 0.10610 0.10762 0.10908 0.11165 0.11213 0.11398 0.12256 0.12537 0.12720 0.12915 0.13737 0.16515 0.18430 0.18985 0.19666 0.20255 0.21944 0.23780 0.24526 0.24881 0.26901 0.28335 0.30740 0.33426 0.33863 0.34262 0.34523 0.35006 0.35136 0.36185 0.36312 0.36517 0.36740 0.36865 0.37969 0.39664 0.42014 0.44311 0.46324 0.49676 0.51762 0.52473 0.53968 -1.17227500e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.59495 2.68245 2.05194 2.69299 2.98912 2.67274 2.57385 2.67913 2.65429 2.58304 2.04925 2.04939 2.58845 2.04928 2.04716 2.56438 2.44247 2.96156 2.96293 2.06660 2.06360 2.08188 2.06832 2.07928 2.06530 2.12259 2.09692 2.06366 2.04795 2.17641 2.05873 2.12107 2.02494 2.13705 2.07765 2.01955 2.18597 2.08123 2.08548 2.11645 2.11569 2.07708 2.09041 2.05726 2.11375 2.11218 2.12731 2.15750 1.99837 2.10485 2.07994 2.07140 2.13030 1.97048 1.99318 1.85167 1.91529 1.85618 1.86773 1.97451 1.84722 1.99571 1.84626 1.91713 1.87245 2.09013 -0.02130 3.10530 3.12742 -0.02917 0.01394 -3.13136 -3.13464 0.00324 0.01321 -3.11193 -3.11442 0.04362 -1.71720 1.36584 1.40930 -1.79084 0.00251 -3.13270 3.12658 -0.00863 3.13393 0.00896 -0.01045 3.13866 3.12410 -0.00997 0.00288 3.14097 -3.13188 0.00621 0.00269 -3.13517 3.13662 -0.00124 3.14109 0.00264 0.00299 -3.13546 -0.00277 -3.14143 -0.00304 -2.67620 -0.47212 1.58065 0.52599 2.73008 -1.50034 -0.63111 1.38266 -2.84347 2.45016 -1.81926 0.23780 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -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 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00005 0.00008 -0.00003 0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00008 -0.00006 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00013 0.00014 0.00012 0.00014 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00046 -0.00047 -0.00050 -0.00048 -0.00049 -0.00052 0.00066 0.00068 0.00061 0.00068 0.00070 0.00062 0.00001 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00005 -0.00003 0.00006 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00008 -0.00001 0.00004 -0.00006 0.00003 -0.00002 0.00004 -0.00003 0.00004 -0.00001 -0.00005 0.00007 0.00000 -0.00006 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00011 0.00015 0.00012 0.00016 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00043 -0.00046 -0.00051 -0.00047 -0.00050 -0.00056 0.00060 0.00071 0.00060 0.00064 0.00074 0.00064 2.59495 2.68245 2.05194 2.69299 2.98913 2.67274 2.57385 2.67913 2.65429 2.58304 2.04925 2.04939 2.58845 2.04928 2.04716 2.56439 2.44247 2.96157 2.96293 2.06660 2.06360 2.08188 2.06831 2.07927 2.06530 2.12259 2.09692 2.06366 2.04795 2.17644 2.05871 2.12107 2.02495 2.13705 2.07766 2.01955 2.18596 2.08122 2.08548 2.11645 2.11569 2.07708 2.09041 2.05726 2.11375 2.11217 2.12731 2.15750 1.99837 2.10485 2.07987 2.07148 2.13029 1.97053 1.99312 1.85170 1.91528 1.85621 1.86770 1.97456 1.84720 1.99566 1.84633 1.91714 1.87240 2.09013 -0.02129 3.10531 3.12741 -0.02918 0.01394 -3.13136 -3.13463 0.00326 0.01320 -3.11196 -3.11444 0.04359 -1.71709 1.36599 1.40942 -1.79068 0.00252 -3.13271 3.12661 -0.00862 3.13394 0.00895 -0.01045 3.13866 3.12411 -0.00996 0.00287 3.14098 -3.13190 0.00620 0.00269 -3.13517 3.13662 -0.00124 3.14109 0.00263 0.00299 -3.13547 -0.00276 -3.14143 -0.00304 -2.67663 -0.47258 1.58013 0.52553 2.72957 -1.50089 -0.63051 1.38336 -2.84287 2.45080 -1.81852 0.23844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001549 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.591633e-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 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 14 15 15 16 16 16 20 20 20 2 6 7 3 15 4 14 5 8 6 9 10 11 12 13 24 24 16 20 17 18 19 21 22 23 1.3732 1.4195 1.0858 1.4251 1.5818 1.4144 1.362 1.4177 1.4046 1.3669 1.0844 1.0845 1.3697 1.0844 1.0833 1.357 1.2925 1.5672 1.5679 1.0936 1.092 1.1017 1.0945 1.1003 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 13 3 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 6 7 7 3 15 15 4 14 14 5 8 8 6 9 9 5 10 10 11 12 12 13 24 24 24 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 14 121.6152 120.1447 118.2389 117.3389 124.6993 117.9564 121.5283 116.0208 122.4439 119.0408 115.7115 125.2466 119.2455 119.4892 121.2638 121.2202 119.0078 119.7717 117.872 121.1089 121.0187 121.8859 123.6157 114.4982 120.599 119.1717 118.6824 122.0571 112.9004 114.201 106.0929 109.7382 106.3511 107.0131 113.1313 105.8377 114.3456 105.7827 109.8437 107.2836 119.7558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 15 15 1 1 3 3 2 2 14 14 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 12 12 8 13 3 2 2 2 20 20 20 2 2 2 16 16 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 14 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 15 15 15 15 4 4 4 4 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 24 24 24 16 16 16 16 16 16 20 20 20 20 20 3 15 3 15 5 10 5 10 4 14 4 14 16 20 16 20 5 8 5 8 24 24 6 9 6 9 11 12 11 12 1 10 1 10 13 24 13 24 14 14 11 17 18 19 17 18 19 21 22 23 21 22 -1.2201 177.9204 179.1879 -1.6716 0.7988 -179.4136 -179.6017 0.1859 0.7567 -178.3005 -178.4433 2.4995 -98.3885 78.257 80.7471 -102.6073 0.144 -179.4905 179.14 -0.4945 179.5608 0.5131 -0.599 179.8321 178.9978 -0.5711 0.1649 179.9645 -179.4438 0.3558 0.154 -179.632 179.715 -0.071 179.9711 0.1511 0.1714 -179.6487 -0.1587 -179.9907 -0.174 -153.3352 -27.0505 90.5645 30.1372 156.4219 -85.9631 -36.1599 79.2203 -162.9188 140.3841 -104.2358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 7 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.379026 0.000000 2.398840 1.433526 0.000000 2.788436 2.480934 1.419042 0.000000 2.421004 2.855352 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 N 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0.22511 0.23984 0.17020 0.75940 0.51444 0.53537 0.43012 0.44678 0.26820 0.14942 0.34153 0.08576 0.11070 -0.02823 0.03410 0.00411 0.00554 0.01242 0.02078 0.01626 0.27251 0.49498 0.02961 -0.06222 0.00643 0.01197 0.00608 1.10442 0.88463 0.23388 0.23312 0.17230 0.76081 0.52538 0.52765 0.43449 0.44439 0.18930 0.22864 0.32060 -0.82789 -0.00834 0.03804 0.01693 0.00623 0.00888 0.00675 0.01743 0.01833 0.27113 0.49227 0.03207 -0.02115 0.00738 0.01166 0.00590 0.27207 0.49227 0.01550 -0.05091 0.01361 0.00422 0.00650 1.10446 0.88465 0.23256 0.22422 0.17881 0.76244 0.52023 0.51283 0.44938 0.45037 0.18137 0.17074 0.32912 0.36093 0.15116 0.01390 0.03951 0.00636 0.00926 0.01106 0.02276 0.02802 0.27017 0.49002 0.01519 -0.06148 0.00633 0.01317 0.00518 0.27295 0.48877 0.01523 -0.04920 0.00726 0.01005 0.00599 1.09579 0.89544 0.25394 0.28906 0.20658 0.91203 0.57976 0.63950 0.48731 0.78952 0.27424 0.35131 0.38035 -0.07412 -0.06608 -0.15116 -0.06177 0.00559 0.00664 0.00829 0.01625 0.01051 1.13289 0.85378 0.12440 0.15745 0.16825 0.66798 0.27093 0.33541 0.35535 0.37086 0.04506 0.03947 0.06000 0.05486 0.03527 0.03592 0.03526 0.02765 0.02256 0.02618 0.01837 0.02407 1.10421 0.88494 0.21650 0.21387 0.22102 0.72555 0.51476 0.50576 0.52506 0.50759 0.34487 0.37205 0.36173 0.17723 0.00608 -0.00021 -0.01713 0.00225 0.00758 0.00854 0.00266 0.00975 0.26805 0.47979 0.05446 0.01894 0.01020 0.00731 0.00660 0.26911 0.47767 0.05393 -0.01668 0.00610 0.01004 0.00787 0.26210 0.48638 0.05185 -0.00696 0.00736 0.00807 0.00949 1.10420 0.88494 0.21126 0.21656 0.22396 0.72389 0.50208 0.51295 0.53180 0.51497 0.36521 0.34889 0.36925 0.14970 0.00060 0.00848 -0.01681 0.00468 0.00514 0.00594 0.00924 0.00540 0.26740 0.48104 0.05850 -0.00211 0.01220 0.00521 0.00682 0.26161 0.47803 0.04309 -0.01372 0.00693 0.00706 0.01091 0.26939 0.48116 0.06683 0.02160 0.00603 0.01188 0.00593 1.09580 0.89552 0.30407 0.23101 0.21321 0.91531 0.66791 0.54058 0.50046 0.76330 0.42147 0.15713 0.40269 -0.07094 -0.00535 -0.00431 -0.00914 0.00560 0.00566 0.00913 0.00957 0.01752 Mulliken charges: 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 C C C C C C H C H H C H H N B C H H H C H H H N -0.054853 0.152710 -1.043833 0.665950 -0.495788 -0.330989 0.240641 0.664040 0.200742 0.246727 -0.644134 0.261423 0.248959 0.151034 0.138025 -0.694657 0.154646 0.191967 0.181728 -0.682330 0.170936 0.206085 0.137175 -0.066203 -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 -0.391805 -0.388868 -0.355169 -0.325142 -0.317404 -0.017239 0.022935 0.037225 0.045049 0.050104 1.234952 1.486320 1.245492 2.104099 1.260705 1.541448 1.398273 0.123844 0.167672 0.474423 5.197779258815D+02 -4.0505 1.4287 1.3450 4.5007 -61.3603 -60.3611 -80.0363 -8.0775 -3.2632 -0.1782 5.8923 6.8915 -12.7837 -8.0775 -3.2632 -0.1782 431.3072 -128.4240 7.0898 126.8850 -44.2061 27.2828 176.0227 -74.6599 -0.1373 1.5685 -2846.2646 -1855.3169 -386.4024 383.5874 -46.4276 323.3513 17.8210 105.5085 63.3349 -779.7045 -627.0688 -453.1888 39.7664 17.8215 181.3237 0 -521.9781071 5.886E-9 2.963E-6 4.380754,5.12363,-9.504384,-6.0053913,-2.4260793,-0.1324552 C01 [X(C10H11B1N2)] -1.5935835 0.5620901 0.5291632 0.000001403 0.000000864 0.000003354 -0.000001338 -0.000000512 0.000005447 -0.000000839 -0.000001718 -0.000001181 -0.000004103 -0.000001674 -0.000000173 -0.000000884 -0.000001646 0.000001882 0.000000363 -0.000003466 0.000002785 0.000002575 -0.000001582 0.000002646 -0.000003596 0.000000895 -0.000001580 -0.000002078 -0.000002977 0.000002159 0.000001233 -0.000003433 0.000003988 -0.000003880 0.000001725 -0.000003438 -0.000004624 -0.000000911 -0.000001035 -0.000005986 0.000001430 -0.000003826 -0.000001088 0.000002258 -0.000001446 0.000000723 -0.000001283 -0.000002018 0.000000294 0.000000646 -0.000000372 0.000005875 0.000003339 -0.000002052 0.000004202 0.000003512 -0.000002431 0.000006509 0.000003737 0.000000514 0.000004472 0.000004444 -0.000007966 0.000000988 -0.000001525 0.000006001 0.000001004 -0.000004256 0.000001027 0.000002188 -0.000000002 0.000000532 -0.000003412 0.000002136 -0.000002817 158.93139999999997 AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/rC:-3.9917,.0235,.6553;-2.6953,.0256,.2027;-2.1162,1.2875,-.1186;-2.8385,2.4936,.0364;-4.1681,2.4416,.5258;-4.7229,1.2285,.8239;-4.4821,-.9136,.9008;-2.1538,3.6649,-.3272;-4.7276,3.3622,.6501;-5.7414,1.1783,1.1932;-.8724,3.5388,-.7944;-2.6251,4.638,-.2442;-.2851,4.3985,-1.0934;-.8421,1.2554,-.5987;-1.7988,-1.2664,.0328;-.7714,-1.6366,1.1568;.079,-2.2137,.7829;-.4119,-.782,1.7339;-1.3092,-2.2953,1.8573;-2.0251,-2.1798,-1.2214;-3.0763,-2.25,-1.5181;-1.5118,-1.6778,-2.0551;-1.5971,-3.1815,-1.1324;-.2347,2.3482,-.9263; Gaussian 16 GINC-IRENE3491 ZOUBRITL NaphtPyrid_Me ES64L-G16RevC.01 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 0 0 0 0 0 158.93139999999997 AuxInfo=1/0/N:16,20,6,5,1,8,11,4,2,3,15,24,14/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:24nC3C3C3C3C3C3HC3HHC3HHN2BCHHHCHHHN2/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s8;s11;s3;s2;s15;s16;s16;s16;s15;s20;s20;s20;s11s14;/rC:-3.9917,.0235,.6553;-2.6953,.0256,.2027;-2.1162,1.2875,-.1186;-2.8385,2.4936,.0364;-4.1681,2.4416,.5258;-4.7229,1.2285,.8239;-4.4821,-.9136,.9008;-2.1538,3.6649,-.3272;-4.7276,3.3622,.6501;-5.7414,1.1783,1.1932;-.8724,3.5387,-.7944;-2.6251,4.638,-.2442;-.2851,4.3985,-1.0934;-.8421,1.2554,-.5988;-1.7988,-1.2664,.0328;-.7714,-1.6366,1.1568;.079,-2.2137,.7829;-.4119,-.782,1.7339;-1.3092,-2.2953,1.8573;-2.0251,-2.1798,-1.2214;-3.0763,-2.25,-1.5181;-1.5118,-1.6778,-2.0551;-1.5971,-3.1815,-1.1324;-.2347,2.3482,-.9263; NaphtPyrid_Me 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 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 14 15 15 16 16 16 20 20 20 2 6 7 3 15 4 14 5 8 6 9 10 11 12 13 24 24 16 20 17 18 19 21 22 23 1.3732 1.4195 1.0858 1.4251 1.5818 1.4144 1.362 1.4177 1.4046 1.3669 1.0844 1.0845 1.3697 1.0844 1.0833 1.357 1.2925 1.5672 1.5679 1.0936 1.092 1.1017 1.0945 1.1003 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 13 3 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 6 7 7 3 15 15 4 14 14 5 8 8 6 9 9 5 10 10 11 12 12 13 24 24 24 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 14 121.6152 120.1447 118.2389 117.3389 124.6993 117.9564 121.5283 116.0208 122.4439 119.0408 115.7115 125.2466 119.2455 119.4892 121.2638 121.2202 119.0078 119.7717 117.872 121.1089 121.0187 121.8859 123.6157 114.4982 120.599 119.1717 118.6824 122.0571 112.9004 114.201 106.0929 109.7382 106.3511 107.0131 113.1313 105.8377 114.3456 105.7827 109.8437 107.2836 119.7558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 7 7 2 2 7 7 1 1 15 15 1 1 3 3 2 2 14 14 2 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 12 12 8 13 3 2 2 2 20 20 20 2 2 2 16 16 16 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 14 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 2 6 6 6 6 3 3 3 3 15 15 15 15 4 4 4 4 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 24 24 24 16 16 16 16 16 16 20 20 20 20 20 20 3 15 3 15 5 10 5 10 4 14 4 14 16 20 16 20 5 8 5 8 24 24 6 9 6 9 11 12 11 12 1 10 1 10 13 24 13 24 14 14 11 17 18 19 17 18 19 21 22 23 21 22 23 -1.2201 177.9204 179.1879 -1.6716 0.7988 -179.4136 -179.6017 0.1859 0.7567 -178.3005 -178.4433 2.4995 -98.3885 78.257 80.7471 -102.6073 0.144 -179.4905 179.14 -0.4945 179.5608 0.5131 -0.599 179.8321 178.9978 -0.5711 0.1649 179.9645 -179.4438 0.3558 0.154 -179.632 179.715 -0.071 179.9711 0.1511 0.1714 -179.6487 -0.1587 -179.9907 -0.174 -153.3352 -27.0505 90.5645 30.1372 156.4219 -85.9631 -36.1599 79.2203 -162.9188 140.3841 -104.2358 13.6251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00085 0.00185 0.01347 0.01450 0.01497 0.01546 0.01767 0.01950 0.02174 0.02465 0.02478 0.02689 0.02795 0.02836 0.03156 0.03556 0.03704 0.03981 0.05091 0.05182 0.08550 0.09635 0.09969 0.10368 0.10705 0.10849 0.10995 0.11022 0.11191 0.12130 0.12560 0.12645 0.13521 0.15397 0.18084 0.18343 0.19587 0.20125 0.21904 0.23477 0.24419 0.25078 0.26830 0.27323 0.30379 0.32671 0.33008 0.33826 0.34041 0.34247 0.34463 0.35597 0.35867 0.36163 0.36207 0.36367 0.37471 0.39051 0.41199 0.43560 0.46350 0.49845 0.51207 0.52107 0.56325 Angle between quadratic step and forces= 81.20 degrees. 1 2 0.00051332 0.00000021 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.59495 2.68245 2.05194 2.69299 2.98912 2.67274 2.57385 2.67913 2.65429 2.58304 2.04925 2.04939 2.58845 2.04928 2.04716 2.56438 2.44247 2.96156 2.96293 2.06660 2.06360 2.08188 2.06832 2.07928 2.06530 2.12259 2.09692 2.06366 2.04795 2.17641 2.05873 2.12107 2.02494 2.13705 2.07765 2.01955 2.18597 2.08123 2.08548 2.11645 2.11569 2.07708 2.09041 2.05726 2.11375 2.11218 2.12731 2.15750 1.99837 2.10485 2.07994 2.07140 2.13030 1.97048 1.99318 1.85167 1.91529 1.85618 1.86773 1.97451 1.84722 1.99571 1.84626 1.91713 1.87245 2.09013 -0.02130 3.10530 3.12742 -0.02917 0.01394 -3.13136 -3.13464 0.00324 0.01321 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1.766259 0.000000 4.692652 3.567023 2.306048 2.779904 4.193920 4.945873 5.658493 2.403290 4.868180 6.015393 1.357014 3.379769 2.057723 1.292501 4.053644 4.528382 4.881647 4.111722 5.519492 4.878109 5.437739 4.371923 5.698768 0.000000 1.1817013 0.7360348 0.5101846 1 -521.978107139 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.90D-14 1.33D-09 XBig12= 9.39D+01 5.09D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.90D-14 1.33D-09 XBig12= 1.35D+01 5.50D-01. 72 vectors produced by pass 2 Test12= 1.90D-14 1.33D-09 XBig12= 3.83D-01 1.07D-01. 72 vectors produced by pass 3 Test12= 1.90D-14 1.33D-09 XBig12= 3.71D-03 7.95D-03. 72 vectors produced by pass 4 Test12= 1.90D-14 1.33D-09 XBig12= 3.03D-05 5.88D-04. 72 vectors produced by pass 5 Test12= 1.90D-14 1.33D-09 XBig12= 2.43D-07 5.98D-05. 72 vectors produced by pass 6 Test12= 1.90D-14 1.33D-09 XBig12= 1.70D-09 5.34D-06. 34 vectors produced by pass 7 Test12= 1.90D-14 1.33D-09 XBig12= 1.02D-11 3.37D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 1.33D-09 XBig12= 6.76D-14 2.66D-08. 2 vectors produced by pass 9 Test12= 1.90D-14 1.33D-09 XBig12= 4.42D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 543 with 75 vectors. Isotropic polarizability for W= 0.000000 164.86 Bohr**3. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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 1.10442 0.88471 0.23047 0.22817 0.17794 0.75308 0.51855 0.52142 0.44440 0.46950 0.19734 0.23537 0.35890 -0.29645 0.05176 0.11878 -0.00276 0.00498 0.00836 0.00722 0.01641 0.02227 1.10447 0.88461 0.23310 0.23603 0.16447 0.76118 0.52949 0.54881 0.41672 0.44901 0.16436 0.20504 0.33051 -0.13030 -0.00081 -0.03129 -0.07232 0.00557 0.00894 0.00818 0.01401 0.01750 1.10445 0.88474 0.21617 0.23853 0.17884 0.76633 0.50157 0.54138 0.45833 0.38930 0.09251 0.24960 0.31180 0.18962 0.25727 0.46411 0.10602 0.00792 0.01335 0.01304 0.02922 0.02975 1.10438 0.88477 0.22949 0.23676 0.17340 0.76157 0.52707 0.53835 0.44688 0.38093 0.18660 0.18803 0.32740 -0.52359 -0.16100 0.04891 -0.09052 0.00733 0.01157 0.01065 0.02107 0.02399 1.10438 0.88469 0.22242 0.23843 0.18001 0.75309 0.51327 0.52846 0.45147 0.46249 0.19484 0.21954 0.34391 0.27290 -0.00533 0.04804 0.02590 0.00555 0.00771 0.00767 0.01776 0.01857 1.10445 0.88467 0.22511 0.23984 0.17020 0.75940 0.51444 0.53537 0.43012 0.44678 0.26820 0.14942 0.34153 0.08576 0.11070 -0.02823 0.03410 0.00411 0.00554 0.01242 0.02078 0.01626 0.27251 0.49498 0.02961 -0.06222 0.00643 0.01197 0.00608 1.10442 0.88463 0.23388 0.23312 0.17230 0.76081 0.52538 0.52765 0.43449 0.44439 0.18930 0.22864 0.32060 -0.82789 -0.00834 0.03804 0.01693 0.00623 0.00888 0.00675 0.01743 0.01833 0.27113 0.49227 0.03207 -0.02115 0.00738 0.01166 0.00590 0.27207 0.49227 0.01550 -0.05091 0.01361 0.00422 0.00650 1.10446 0.88465 0.23256 0.22422 0.17881 0.76244 0.52023 0.51283 0.44938 0.45037 0.18137 0.17074 0.32912 0.36093 0.15116 0.01390 0.03951 0.00636 0.00926 0.01106 0.02276 0.02802 0.27017 0.49002 0.01519 -0.06148 0.00633 0.01317 0.00518 0.27295 0.48877 0.01523 -0.04920 0.00726 0.01005 0.00599 1.09579 0.89544 0.25394 0.28906 0.20658 0.91203 0.57976 0.63950 0.48731 0.78952 0.27424 0.35131 0.38035 -0.07412 -0.06608 -0.15116 -0.06177 0.00559 0.00664 0.00829 0.01625 0.01051 1.13289 0.85378 0.12440 0.15745 0.16825 0.66798 0.27093 0.33541 0.35535 0.37086 0.04506 0.03947 0.06000 0.05486 0.03527 0.03592 0.03526 0.02765 0.02256 0.02618 0.01837 0.02407 1.10421 0.88494 0.21650 0.21387 0.22102 0.72555 0.51476 0.50576 0.52506 0.50759 0.34487 0.37205 0.36173 0.17723 0.00608 -0.00021 -0.01713 0.00225 0.00758 0.00854 0.00266 0.00975 0.26805 0.47979 0.05446 0.01894 0.01020 0.00731 0.00660 0.26911 0.47767 0.05393 -0.01668 0.00610 0.01004 0.00787 0.26210 0.48638 0.05185 -0.00696 0.00736 0.00807 0.00949 1.10420 0.88494 0.21126 0.21656 0.22396 0.72389 0.50208 0.51295 0.53180 0.51497 0.36521 0.34889 0.36925 0.14970 0.00060 0.00848 -0.01681 0.00468 0.00514 0.00594 0.00924 0.00540 0.26740 0.48104 0.05850 -0.00211 0.01220 0.00521 0.00682 0.26161 0.47803 0.04309 -0.01372 0.00693 0.00706 0.01091 0.26939 0.48116 0.06683 0.02160 0.00603 0.01188 0.00593 1.09580 0.89552 0.30407 0.23101 0.21321 0.91531 0.66791 0.54058 0.50046 0.76330 0.42147 0.15713 0.40269 -0.07094 -0.00535 -0.00431 -0.00914 0.00560 0.00566 0.00913 0.00957 0.01752 Mulliken charges: 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 C C C C C C H C H H C H H N B C H H H C H H H N -0.054853 0.152710 -1.043833 0.665951 -0.495788 -0.330989 0.240641 0.664040 0.200742 0.246727 -0.644134 0.261423 0.248959 0.151034 0.138026 -0.694657 0.154646 0.191967 0.181728 -0.682330 0.170936 0.206085 0.137175 -0.066203 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 14 15 16 20 24 C C C C C C C C N B C C N 0.185788 0.152710 -1.043833 0.665951 -0.295046 -0.084262 0.925463 -0.395175 0.151034 0.138026 -0.166317 -0.168134 -0.066203 -0.00000 183.116 7.046 197.038 -28.414 -10.862 114.424 184.541 7.916 183.576 -29.732 -10.041 116.470 -10.5004 -0.0006 0.0004 0.0005 3.7668 5.7296 30.2829 76.0918 87.0494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8709 76.0807 87.0434 103.3795 122.2328 170.3762 175.7230 254.6559 307.1953 342.2542 422.4542 445.2471 462.8064 480.2447 543.8336 559.5472 582.4277 658.5768 689.3671 704.1595 790.4281 803.0829 824.3509 833.5289 865.6602 878.6248 882.9494 916.8028 945.5935 1008.1377 1012.8224 1021.2823 1055.9778 1088.7054 1144.7847 1150.0841 1159.9572 1211.8459 1231.4941 1288.5923 1313.5596 1326.4253 1334.5453 1339.4608 1432.5633 1440.3777 1448.1007 1456.7655 1468.1321 1469.9535 1474.9546 1542.4724 1623.6471 1657.0483 1678.0752 3007.6114 3016.7884 3086.6182 3088.0952 3124.5292 3134.4866 3177.0126 3192.9567 3198.9422 3209.7889 3219.0123 2.8702 1.5172 2.7166 1.5079 1.3866 4.4069 4.2754 2.4688 3.4759 2.7321 3.6969 3.0836 3.4531 3.8212 6.9499 5.2408 4.0307 1.4437 4.8890 3.9472 1.2778 2.7772 4.1717 4.5933 1.4124 1.4938 2.5302 2.4651 1.4290 1.3400 3.7320 1.3420 3.4654 2.2156 2.5355 2.0630 2.7713 1.4900 1.7860 1.8054 1.7848 1.5693 1.5406 3.2426 4.8101 1.1307 1.1158 1.8928 1.0966 2.1691 1.3017 3.3225 6.9165 6.2264 6.4190 1.0479 1.0423 1.0891 1.0834 1.1031 1.1029 1.0890 1.0894 1.0894 1.0981 1.0977 0.0014 0.0052 0.0121 0.0095 0.0122 0.0754 0.0778 0.0943 0.1933 0.1886 0.3887 0.3602 0.4358 0.5193 1.2111 0.9668 0.8056 0.3689 1.3689 1.1531 0.4704 1.0553 1.6703 1.8803 0.6236 0.6794 1.1622 1.2208 0.7528 0.8024 2.2556 0.8247 2.2767 1.5473 1.9577 1.6077 2.1969 1.2892 1.5959 1.7662 1.8144 1.6267 1.6166 3.4277 5.8161 1.3821 1.3785 2.3667 1.3926 2.7615 1.6684 4.6575 10.7429 10.0729 10.6497 5.5847 5.5890 6.1133 6.0871 6.3452 6.3842 6.4761 6.5436 6.5684 6.6660 6.7018 0.2467 2.4466 3.2445 2.0631 1.7242 0.4928 6.3591 0.6619 2.0690 5.2181 0.3839 0.7806 4.6058 4.5543 2.6070 0.5373 0.7409 2.0876 4.0066 2.4619 36.2726 5.5509 2.1173 5.8850 1.1590 67.3132 4.9242 27.1079 1.7064 0.0604 20.3169 1.2671 2.0840 1.3620 48.6501 25.9882 74.3147 56.9101 3.8489 28.0089 3.2942 74.4990 144.4138 11.0822 53.5369 2.6364 0.6584 3.6141 0.9147 3.2180 4.1579 4.7167 0.5590 18.1403 8.5412 5.1972 1.5825 18.6108 19.6960 33.1290 29.5668 11.4191 7.8554 1.9945 21.1493 19.2983 0.01 0.01 0.09 -0.01 -0.00 0.05 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.01 0.02 0.08 0.02 0.02 0.14 -0.01 -0.02 -0.05 0.01 0.01 0.01 0.02 0.03 0.11 -0.02 -0.04 -0.07 0.00 -0.01 -0.06 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3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 NaphtPyrid_Me-NBO Redundant internal coordinates found in file. 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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 1.10442 0.88471 0.23047 0.22817 0.17794 0.75308 0.51855 0.52142 0.44440 0.46950 0.19734 0.23537 0.35890 -0.29645 0.05176 0.11878 -0.00276 0.00498 0.00836 0.00722 0.01641 0.02227 1.10447 0.88461 0.23310 0.23603 0.16447 0.76118 0.52949 0.54881 0.41672 0.44901 0.16436 0.20504 0.33051 -0.13030 -0.00081 -0.03129 -0.07232 0.00557 0.00894 0.00818 0.01401 0.01750 1.10445 0.88474 0.21617 0.23853 0.17884 0.76633 0.50157 0.54138 0.45833 0.38930 0.09251 0.24960 0.31180 0.18962 0.25727 0.46411 0.10602 0.00792 0.01335 0.01304 0.02922 0.02975 1.10438 0.88477 0.22949 0.23676 0.17340 0.76157 0.52707 0.53835 0.44688 0.38093 0.18660 0.18803 0.32740 -0.52359 -0.16100 0.04891 -0.09052 0.00733 0.01157 0.01065 0.02107 0.02399 1.10438 0.88469 0.22242 0.23843 0.18001 0.75309 0.51327 0.52846 0.45147 0.46249 0.19484 0.21954 0.34391 0.27290 -0.00533 0.04804 0.02590 0.00555 0.00771 0.00767 0.01776 0.01857 1.10445 0.88467 0.22511 0.23984 0.17020 0.75940 0.51444 0.53537 0.43012 0.44678 0.26820 0.14942 0.34153 0.08576 0.11070 -0.02823 0.03410 0.00411 0.00554 0.01242 0.02078 0.01626 0.27251 0.49498 0.02961 -0.06222 0.00643 0.01197 0.00608 1.10442 0.88463 0.23388 0.23312 0.17230 0.76081 0.52538 0.52765 0.43449 0.44439 0.18930 0.22864 0.32060 -0.82789 -0.00834 0.03804 0.01693 0.00623 0.00888 0.00675 0.01743 0.01833 0.27113 0.49227 0.03207 -0.02115 0.00738 0.01166 0.00590 0.27207 0.49227 0.01550 -0.05091 0.01361 0.00422 0.00650 1.10446 0.88465 0.23256 0.22422 0.17881 0.76244 0.52023 0.51283 0.44938 0.45037 0.18137 0.17074 0.32912 0.36093 0.15116 0.01390 0.03951 0.00636 0.00926 0.01106 0.02276 0.02802 0.27017 0.49002 0.01519 -0.06148 0.00633 0.01317 0.00518 0.27295 0.48877 0.01523 -0.04920 0.00726 0.01005 0.00599 1.09579 0.89544 0.25394 0.28906 0.20658 0.91203 0.57976 0.63950 0.48731 0.78952 0.27424 0.35131 0.38035 -0.07412 -0.06608 -0.15116 -0.06177 0.00559 0.00664 0.00829 0.01625 0.01051 1.13289 0.85378 0.12440 0.15745 0.16825 0.66798 0.27093 0.33541 0.35535 0.37086 0.04506 0.03947 0.06000 0.05486 0.03527 0.03592 0.03526 0.02765 0.02256 0.02618 0.01837 0.02407 1.10421 0.88494 0.21650 0.21387 0.22102 0.72555 0.51476 0.50576 0.52506 0.50759 0.34487 0.37205 0.36173 0.17723 0.00608 -0.00021 -0.01713 0.00225 0.00758 0.00854 0.00266 0.00975 0.26805 0.47979 0.05446 0.01894 0.01020 0.00731 0.00660 0.26911 0.47767 0.05393 -0.01668 0.00610 0.01004 0.00787 0.26210 0.48638 0.05185 -0.00696 0.00736 0.00807 0.00949 1.10420 0.88494 0.21126 0.21656 0.22396 0.72389 0.50208 0.51295 0.53180 0.51497 0.36521 0.34889 0.36925 0.14970 0.00060 0.00848 -0.01681 0.00468 0.00514 0.00594 0.00924 0.00540 0.26740 0.48104 0.05850 -0.00211 0.01220 0.00521 0.00682 0.26161 0.47803 0.04309 -0.01372 0.00693 0.00706 0.01091 0.26939 0.48116 0.06683 0.02160 0.00603 0.01188 0.00593 1.09580 0.89552 0.30407 0.23101 0.21321 0.91531 0.66791 0.54058 0.50046 0.76330 0.42147 0.15713 0.40269 -0.07094 -0.00535 -0.00431 -0.00914 0.00560 0.00566 0.00913 0.00957 0.01752 Mulliken charges: 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 C C C C C C H C H H C H H N B C H H H C H H H N -0.054853 0.152710 -1.043833 0.665950 -0.495788 -0.330989 0.240641 0.664040 0.200742 0.246727 -0.644134 0.261423 0.248959 0.151034 0.138026 -0.694657 0.154646 0.191967 0.181728 -0.682330 0.170936 0.206085 0.137175 -0.066203 -0.00000 alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.391805 -0.388868 -0.355169 -0.325142 -0.317404 -0.017239 0.022935 0.037225 0.045049 0.050104 1.234952 1.486320 1.245492 2.104099 1.260705 1.541448 1.398273 0.123844 0.167672 0.474423 5.197779257478D+02 -4.0505 1.4287 1.3450 4.5007 -61.3603 -60.3612 -80.0363 -8.0775 -3.2632 -0.1782 5.8923 6.8915 -12.7837 -8.0775 -3.2632 -0.1782 431.3072 -128.4240 7.0898 126.8850 -44.2061 27.2828 176.0227 -74.6599 -0.1373 1.5685 -2846.2645 -1855.3169 -386.4024 383.5874 -46.4276 323.3513 17.8210 105.5085 63.3349 -779.7045 -627.0687 -453.1888 39.7664 17.8215 181.3237 GINC-IRENE3491 ZOUBRITL 2021-03-26T00:00:00.000 0 NaphtPyrid_Me-NBO 0 1 Version=ES64L-G16RevC.01 HF=-521.9781071 RMSD=2.524e-09 Dipole=-1.5935833,0.56209,0.5291633 Quadrupole=4.3807546,5.1236293,-9.5043839,-6.0053894,-2.4260796,-0.1324551 PG=C01 [X(C10H11B1N2)] 0 -3.9917182517 0.0235466965 0.6552763314 0 -2.6952538434 0.0256233211 0.2027099755 0 -2.1162372896 1.2874979827 -0.1185944331 0 -2.8385089365 2.4936122097 0.0363540554 0 -4.1680501778 2.4415832106 0.5258351222 0 -4.722936161 1.2284730184 0.8239002707 0 -4.4820708938 -0.9136396096 0.9008029439 0 -2.1538431766 3.6649011309 -0.3272165979 0 -4.7275665495 3.362161781 0.6500581084 0 -5.7413761121 1.1782949351 1.1932057772 0 -0.8724127713 3.53875012 -0.7943718506 0 -2.6251077785 4.6380456148 -0.2441623413 0 -0.2851083869 4.3985290356 -1.0934014569 0 -0.8420624125 1.2553678514 -0.5987498475 0 -1.7987648613 -1.2664410769 0.032768338 0 -0.7713555485 -1.6365980137 1.1568237113 0 0.0789995141 -2.2136670115 0.7828672907 0 -0.4119386034 -0.7820069178 1.7338660712 0 -1.3091730727 -2.295260774 1.8572710578 0 -2.025132096 -2.1798112621 -1.2213747097 0 -3.0763233171 -2.2500151261 -1.5180505835 0 -1.5117601721 -1.6777643446 -2.0550847032 0 -1.5970610464 -3.1814548234 -1.1324197483 0 -0.2346610555 2.3482230521 -0.9263007815