Gaussian 16 GINC-IRENE4087 PENASFRA me_quinoline_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 156.93539999999996 -1 1 AuxInfo=1/0/N:19,23,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2/rA:26nC3C3C3C3C3C3HHHB4N2C3C3HC3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s10;s10;s19;s19;s19;s10;s23;s23;s23;/rC:-.1408,.0658,-.7839;1.2704,.1789,-.8777;1.7031,1.4314,-1.2678;.8269,2.5129,-1.5296;-.5303,2.3775,-1.4074;-1.0568,1.1211,-1.0252;2.7699,1.6023,-1.3733;1.2444,3.4689,-1.827;-1.2041,3.2052,-1.5965;2.2328,-1.0693,-.4435;-.6568,-1.1519,-.4372;-2.4319,.8571,-.8695;-2.8788,-.3931,-.5001;-3.9313,-.6065,-.3774;-1.9451,-1.4072,-.2957;-2.2182,-2.4191,-.0276;-3.1443,1.6563,-1.0466;1.6461,-2.1343,-.7635;3.6723,-1.0294,-1.2011;4.2663,-.1487,-.9147;4.2794,-1.9053,-.94;3.5861,-1.0143,-2.2958;2.3916,-1.0392,1.1911;1.4372,-1.0725,1.7374;2.9892,-1.8891,1.5452;2.9071,-.1264,1.5213; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_quinoline_hydride.log nprocshared=128 mem=30GB chk=me_quinoline_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_quinoline_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 15 19 19 19 23 23 23 2 6 11 3 10 4 7 5 8 6 9 12 18 19 23 15 13 17 14 15 16 20 21 22 24 25 26 1.4188 1.4181 1.3671 1.3814 1.6349 1.4162 1.0855 1.3694 1.0848 1.4149 1.0839 1.4088 1.2573 1.6272 1.6426 1.321 1.3781 1.0851 1.081 1.3935 1.0818 1.1002 1.0972 1.0982 1.1002 1.0976 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 18 18 19 1 6 6 13 12 12 14 11 11 13 10 10 10 20 20 21 10 10 10 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 18 19 23 19 23 23 15 13 17 17 14 15 15 13 16 16 20 21 22 21 22 22 24 25 26 25 26 26 124.8796 117.59 117.5303 113.7367 120.47 125.6515 123.4219 118.5571 118.0194 121.4111 119.0492 119.5385 118.7317 121.6789 119.5893 117.8015 118.177 124.0214 107.7229 112.2379 107.8926 108.362 108.295 112.1701 124.5674 121.07 118.9951 119.9349 121.6821 118.8363 119.4777 119.8037 116.9694 123.2257 112.083 111.0444 113.2662 106.1634 106.9089 106.9605 114.1877 111.0705 111.0701 106.7769 106.4265 106.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 18 18 18 23 23 23 2 2 2 18 18 18 19 19 19 1 1 6 6 17 17 12 12 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 15 15 13 13 13 13 15 15 15 15 3 10 3 10 5 12 5 12 15 15 4 7 4 7 18 19 23 18 19 23 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 13 16 14 15 14 15 11 16 11 16 -1.5446 174.3655 178.3453 -5.7446 0.9785 -178.9647 -178.9114 1.1454 179.2122 -0.8897 1.0021 -179.4613 -174.6593 4.8773 35.4004 154.6067 -81.3096 -149.2081 -30.0018 94.0818 0.0747 179.6769 -179.4642 0.138 -0.7231 179.3395 179.6767 -0.2608 0.2198 -179.8405 -179.8414 0.0983 -0.3547 179.7406 179.7059 -0.1989 64.7023 -176.744 -56.369 -176.4667 -57.9129 62.4621 -56.9678 61.586 -178.039 56.3058 177.1128 -64.0427 -60.0317 60.7754 179.6198 -179.5697 -58.7627 60.0817 -0.227 179.3742 179.9729 -0.7468 -0.1232 179.1571 1.0552 -178.5199 -179.6483 0.7766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00299 0.00716 0.01231 0.01693 0.01936 0.01992 0.02083 0.02126 0.02161 0.02177 0.02204 0.02260 0.02288 0.02340 0.02442 0.02535 0.03980 0.04616 0.04980 0.05238 0.05281 0.05435 0.05736 0.12285 0.13881 0.15593 0.15985 0.16000 0.16000 0.16001 0.16011 0.16022 0.16037 0.16131 0.16397 0.16863 0.18113 0.20796 0.21058 0.21510 0.22090 0.22140 0.22356 0.22904 0.23628 0.24754 0.25220 0.30515 0.33580 0.33784 0.33840 0.33894 0.33992 0.34020 0.35385 0.35427 0.35529 0.35682 0.35881 0.35989 0.38065 0.41243 0.42167 0.42607 0.43199 0.45322 0.46191 0.47976 0.50069 0.52202 0.59225 -2.55481566e-08 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 R26 R27 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 A42 A43 A44 A45 A46 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.72344 2.69967 2.58315 2.61593 3.09915 2.67165 2.05212 2.58369 2.05354 2.67719 2.05284 2.67334 2.34379 3.11079 3.11269 2.47187 2.58258 2.05382 2.04891 2.66968 2.05864 2.08420 2.07821 2.08040 2.07211 2.07998 2.08400 2.11691 2.06881 2.09744 2.01036 2.14660 2.12621 2.16527 2.06764 2.05027 2.10376 2.08535 2.09407 2.07691 2.12273 2.08354 2.09311 2.06859 2.12148 1.87442 1.95180 1.91845 1.89287 1.91269 1.91285 2.08346 2.08997 2.07964 2.11358 2.12726 2.05661 2.09931 2.17027 2.02987 2.08304 1.97460 1.92314 1.98325 1.85209 1.86325 1.85917 1.96324 1.94487 1.94612 1.87388 1.87011 1.86028 0.00961 -3.13813 -3.13927 -0.00383 -0.00991 3.12774 3.13910 -0.00644 -3.12979 0.00460 -0.00271 -3.13926 -3.13823 0.00840 0.89439 2.96907 -1.18532 -2.25375 -0.17907 1.94972 -0.00424 3.14147 3.13236 -0.00511 0.00419 -3.13589 -3.14154 0.00156 0.00269 -3.13483 -3.14038 0.00528 0.00305 -3.13632 3.14063 0.00126 1.13686 -3.07631 -0.99156 -3.08261 -1.01260 1.07216 -0.99514 1.07487 -3.12356 1.05701 -3.12077 -1.04443 -0.99911 1.10630 -3.10055 -3.07438 -0.96897 1.10737 0.00070 3.13996 -3.13879 0.00190 0.00054 3.14123 -0.00404 3.13995 3.13667 -0.00253 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00002 0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00006 0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00008 -0.00004 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00009 0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00011 0.00001 0.00003 0.00003 0.00003 0.00002 -0.00004 -0.00007 -0.00001 -0.00003 0.00007 0.00004 0.00003 0.00000 -0.00007 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00009 0.00018 0.00016 0.00006 0.00015 0.00014 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00000 0.00004 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 -0.00000 0.00001 -0.00003 -0.00023 -0.00025 -0.00022 -0.00021 -0.00023 -0.00020 -0.00020 -0.00023 -0.00019 -0.00032 -0.00035 -0.00031 -0.00025 -0.00028 -0.00023 -0.00033 -0.00036 -0.00031 0.00002 0.00007 -0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00008 0.00005 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00012 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00010 0.00001 -0.00007 -0.00002 -0.00003 0.00001 0.00004 0.00003 -0.00004 -0.00005 -0.00006 -0.00005 0.00002 0.00004 0.00009 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00003 -0.00006 0.00004 0.00003 0.00006 0.00005 -0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00002 -0.00007 -0.00002 -0.00005 0.00000 0.00005 0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00000 0.00003 0.00000 -0.00003 -0.00005 -0.00008 0.00000 -0.00001 0.00005 0.00004 0.00002 -0.00003 -0.00000 -0.00003 0.00003 0.00001 0.00014 0.00015 0.00015 0.00010 0.00011 0.00011 -0.00000 0.00000 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00004 -0.00003 -0.00005 -0.00020 -0.00021 -0.00024 -0.00021 -0.00022 -0.00025 -0.00021 -0.00022 -0.00024 -0.00036 -0.00035 -0.00032 -0.00032 -0.00031 -0.00028 -0.00032 -0.00031 -0.00029 -0.00002 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 2.72342 2.69966 2.58315 2.61592 3.09911 2.67165 2.05211 2.58368 2.05354 2.67720 2.05284 2.67335 2.34378 3.11082 3.11265 2.47187 2.58258 2.05382 2.04892 2.66970 2.05864 2.08419 2.07821 2.08041 2.07212 2.07998 2.08401 2.11691 2.06879 2.09747 2.01037 2.14655 2.12624 2.16526 2.06765 2.05027 2.10376 2.08535 2.09407 2.07692 2.12273 2.08353 2.09311 2.06859 2.12148 1.87439 1.95185 1.91844 1.89287 1.91270 1.91283 2.08343 2.08995 2.07964 2.11359 2.12726 2.05662 2.09930 2.17028 2.02986 2.08304 1.97463 1.92311 1.98327 1.85209 1.86324 1.85915 1.96323 1.94490 1.94608 1.87388 1.87011 1.86030 0.00961 -3.13816 -3.13932 -0.00391 -0.00990 3.12773 3.13915 -0.00640 -3.12976 0.00457 -0.00271 -3.13929 -3.13820 0.00841 0.89453 2.96922 -1.18517 -2.25365 -0.17896 1.94983 -0.00424 3.14147 3.13238 -0.00509 0.00419 -3.13592 -3.14154 0.00153 0.00268 -3.13483 -3.14036 0.00532 0.00304 -3.13636 3.14061 0.00121 1.13665 -3.07652 -0.99180 -3.08283 -1.01282 1.07191 -0.99535 1.07466 -3.12380 1.05665 -3.12111 -1.04475 -0.99943 1.10599 -3.10083 -3.07470 -0.96928 1.10708 0.00068 3.14002 -3.13881 0.00187 0.00055 3.14123 -0.00399 3.13992 3.13671 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.000852 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.787188e-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 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 15 19 19 19 23 23 23 2 6 11 3 10 4 7 5 8 6 9 12 18 19 23 15 13 17 14 15 16 20 21 22 24 25 26 1.4412 1.4286 1.3669 1.3843 1.64 1.4138 1.0859 1.3672 1.0867 1.4167 1.0863 1.4147 1.2403 1.6462 1.6472 1.3081 1.3666 1.0868 1.0842 1.4127 1.0894 1.1029 1.0997 1.1009 1.0965 1.1007 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 18 18 19 1 6 6 13 12 12 14 11 11 13 10 10 10 20 20 21 10 10 10 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 18 19 23 19 23 23 15 13 17 17 14 15 15 13 16 16 20 21 22 21 22 22 24 25 26 25 26 26 121.2902 118.534 120.1745 115.1849 122.9912 121.8229 124.0607 118.4671 117.4716 120.5367 119.4816 119.9813 118.9983 121.6234 119.3782 119.9264 118.5215 121.5517 107.3963 111.83 109.9189 108.4532 109.5891 109.5984 119.3737 119.7463 119.1544 121.0992 121.883 117.8353 120.2817 124.3475 116.3031 119.3492 113.1362 110.188 113.6318 106.1168 106.7561 106.5224 112.4853 111.4331 111.5046 107.3655 107.1496 106.5862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 18 18 18 23 23 23 2 2 2 18 18 18 19 19 19 1 1 6 6 17 17 12 12 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 15 15 13 13 13 13 15 15 15 3 10 3 10 5 12 5 12 15 15 4 7 4 7 18 19 23 18 19 23 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 13 16 14 15 14 15 11 16 11 0.5507 -179.8015 -179.8672 -0.2194 -0.5677 179.2061 179.857 -0.3692 -179.3235 0.2634 -0.1551 -179.8664 -179.8073 0.4814 51.2449 170.1153 -67.914 -129.1303 -10.2598 111.7109 -0.2429 179.993 179.471 -0.293 0.2399 -179.6732 -179.9972 0.0897 0.1542 -179.6126 -179.9307 0.3025 0.175 -179.6978 179.9449 0.0721 65.137 -176.2598 -56.8123 -176.6207 -58.0174 61.43 -57.0175 61.5858 -178.9668 60.5623 -178.8067 -59.8413 -57.2448 63.3863 -177.6484 -176.1489 -55.5178 63.4475 0.0399 179.9065 -179.8393 0.1089 0.031 179.9792 -0.2313 179.9059 179.7178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 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 0 0 156.93539999999996 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4S 5PX 5PY 5PZ 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 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 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 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|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 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10454 0.88478 0.23793 0.21036 0.17426 0.76399 0.54418 0.49541 0.44656 0.42540 0.20527 0.14114 0.31390 0.83326 0.18252 0.41443 0.10427 0.00771 0.01399 0.01279 0.02906 0.03278 1.10469 0.88458 0.22730 0.23429 0.15092 0.77318 0.52956 0.53815 0.38426 0.51309 0.17360 0.21255 0.29544 0.01826 0.01598 -0.02958 -0.09384 0.00609 0.00781 0.00953 0.02250 0.01152 1.10442 0.88470 0.22733 0.23028 0.17936 0.75313 0.51858 0.51651 0.44538 0.45767 0.25384 0.18840 0.36969 -0.23722 0.06728 -0.04894 0.02849 0.00529 0.00584 0.00899 0.02115 0.01746 1.10443 0.88467 0.24178 0.22199 0.17325 0.75670 0.53369 0.50905 0.43491 0.44058 0.16617 0.25625 0.35663 0.16071 0.02582 0.08507 0.04464 0.00392 0.01286 0.00632 0.01833 0.01912 1.10435 0.88473 0.23947 0.21872 0.18468 0.74976 0.52728 0.50513 0.45900 0.44607 0.19431 0.23383 0.36965 0.06515 -0.01327 0.01589 0.03788 0.00514 0.01069 0.00591 0.01449 0.02178 1.10438 0.88483 0.23277 0.22797 0.17738 0.75778 0.53113 0.52579 0.45401 0.39369 0.16102 0.20879 0.34261 -0.55117 0.07800 -0.17889 -0.12521 0.00722 0.01097 0.01046 0.02121 0.02187 0.27458 0.48682 0.07526 -0.01130 0.01468 0.00439 0.00590 0.27343 0.50051 0.04695 -0.04474 0.00582 0.01153 0.00690 0.27268 0.49844 0.06233 -0.00912 0.00790 0.01022 0.00683 1.13187 0.85539 0.16124 0.16146 0.16530 0.58648 0.36706 0.37216 0.37973 0.13443 0.09487 0.14129 0.11495 0.19387 0.00060 0.03846 0.01470 0.02724 0.01932 0.01856 0.01870 0.02670 1.09564 0.89550 0.27676 0.27875 0.21082 0.89112 0.61453 0.62253 0.49492 0.78546 0.26107 0.38386 0.40843 -0.11699 -0.12006 -0.07957 -0.06261 0.00423 0.00662 0.00512 0.01293 0.00677 1.10445 0.88464 0.23343 0.22993 0.17295 0.75975 0.52935 0.51496 0.43281 0.44105 0.19008 0.22751 0.33616 -0.80462 -0.02279 -0.01358 0.04873 0.00590 0.00987 0.00740 0.01603 0.02111 1.10436 0.88469 0.22879 0.23258 0.18222 0.75063 0.51572 0.52399 0.45465 0.46218 0.26132 0.18496 0.36090 0.38686 0.13896 -0.01857 0.01882 0.00586 0.00581 0.00917 0.01866 0.01653 0.27221 0.49702 0.03878 -0.03516 0.01385 0.00472 0.00611 1.10449 0.88467 0.23341 0.22424 0.17508 0.76077 0.50874 0.51744 0.43847 0.44082 0.09511 0.23914 0.33461 -0.23497 -0.04407 0.10750 0.03400 0.00523 0.01867 0.00655 0.02419 0.03389 0.27468 0.49953 0.04361 -0.05756 0.00377 0.01235 0.00634 0.27252 0.49632 0.04438 -0.04780 0.00829 0.01013 0.00594 0.26012 0.53418 0.36969 -0.03752 0.00258 0.00533 0.00297 1.10438 0.88489 0.22699 0.20292 0.20489 0.73365 0.53249 0.47903 0.48348 0.52276 0.42692 0.35012 0.34079 0.02296 -0.02346 0.03443 0.00185 0.01197 0.00375 0.00436 0.00262 0.01292 0.27092 0.49191 0.12155 -0.00352 0.00743 0.00930 0.00661 0.27111 0.48963 0.10588 -0.01623 0.00854 0.00938 0.00554 0.27126 0.48817 0.11849 0.00122 0.00648 0.00528 0.01154 1.10438 0.88492 0.20592 0.20236 0.22652 0.73451 0.48553 0.47846 0.53336 0.51664 0.34544 0.33512 0.42006 0.05417 0.01424 0.01770 -0.01461 0.00391 0.00796 0.00961 0.00527 0.00854 0.27149 0.47812 0.10723 0.01573 0.01147 0.00547 0.00701 0.27109 0.49449 0.12047 0.00085 0.00792 0.00860 0.00687 0.27072 0.49311 0.11951 -0.00851 0.00569 0.00972 0.00789 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 25 26 C C C C C C H H H B N C C H C H H H C H H H C H H H -1.578511 0.010141 0.002365 -0.456899 -0.280646 0.703379 0.149672 0.199592 0.150720 -0.024376 0.124173 0.674902 -0.729085 0.202460 0.092053 0.217288 0.210214 -0.137332 -0.564710 0.095806 0.126153 0.097568 -0.579999 0.103478 0.089717 0.101877 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.269807 -0.267188 -0.261012 -0.247651 -0.223744 0.064167 0.071422 0.080394 0.088524 0.098633 1.131150 1.150507 1.455765 1.156883 1.124960 1.335369 0.105402 0.099597 0.106792 0.802876 5.043517397580D+02 -9.9868 5.0444 2.0715 11.3786 -106.9033 -92.2643 -93.1207 11.0615 3.8787 -3.1589 -9.4739 5.1652 4.3087 11.0615 3.8787 -3.1589 -213.6205 -2.9684 177.5994 -54.1143 22.1756 71.4331 -45.1169 -0.4066 55.6260 -1.1822 -2712.6253 -1055.7987 -723.8281 224.2453 140.0560 168.9962 179.4551 52.8579 236.3917 -580.7030 -572.2287 -294.3990 40.6685 24.8953 65.5863 0 -506.6520141 7.88E-9 1.93E-5 -7.0436177,3.8401749,3.2034429,8.2239474,2.8836959,-2.3485838 C01 [X(C11H13B1N1)] -3.3976579 2.2531763 -0.4681339 -0.000002347 0.000004434 0.000014690 -0.000006974 -0.000006719 -0.000008259 0.000005611 -0.000012492 -0.000005630 -0.000000864 0.000006411 0.000005186 0.000016111 0.000013191 0.000011120 -0.000000444 0.000009004 0.000025142 -0.000000985 -0.000011251 -0.000016978 0.000008662 -0.000000474 0.000001445 0.000008716 0.000017171 0.000028784 -0.000022380 -0.000008683 -0.000008405 0.000005233 0.000000671 0.000010846 0.000001155 0.000024166 0.000029680 0.000005742 0.000030539 0.000034689 -0.000001431 0.000031295 0.000046807 -0.000005757 0.000015783 0.000018141 -0.000003995 0.000021409 0.000025929 0.000007732 0.000028290 0.000044224 -0.000019442 -0.000004957 -0.000019699 -0.000004559 -0.000014702 -0.000029360 0.000004905 -0.000026527 -0.000040429 -0.000014892 -0.000029333 -0.000040608 -0.000017134 -0.000019782 -0.000035029 0.000010363 -0.000020449 -0.000032249 0.000006053 -0.000007172 -0.000007173 0.000001463 -0.000024873 -0.000028605 0.000019459 -0.000014948 -0.000024258 156.93539999999996 AuxInfo=1/0/N:19,23,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2/rA:26nC3C3C3C3C3C3HHHB4N2C3C3HC3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s10;s10;s19;s19;s19;s10;s23;s23;s23;/rC:-.1869,.0193,-.7081;1.2392,.1314,-.8834;1.6781,1.3473,-1.3784;.8229,2.4249,-1.7041;-.5301,2.3109,-1.5439;-1.0624,1.0979,-1.0415;2.7436,1.4889,-1.5333;1.2483,3.3481,-2.0882;-1.2039,3.1256,-1.7934;2.2816,-1.0812,-.5192;-.6948,-1.1522,-.2202;-2.4541,.9184,-.862;-2.9277,-.2678,-.3757;-3.9872,-.4437,-.227;-1.9879,-1.2765,-.0672;-2.3382,-2.2312,.3234;-3.13,1.7304,-1.117;1.8691,-2.1065,-1.082;3.8029,-.7646,-1.0628;4.2689,.1028,-.5658;4.463,-1.6214,-.8639;3.8538,-.5749,-2.146;2.316,-1.3213,1.1101;1.3359,-1.6029,1.5132;3.025,-2.1172,1.3845;2.6392,-.4132,1.6458; Gaussian 16 GINC-IRENE4087 PENASFRA me_quinoline_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.93539999999996 AuxInfo=1/0/N:19,23,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4,13.2/rA:26nC3C3C3C3C3C3HHHB4N2C3C3HC3HHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s10;s10;s19;s19;s19;s10;s23;s23;s23;/rC:-.1869,.0193,-.7081;1.2392,.1314,-.8834;1.6781,1.3473,-1.3784;.8229,2.4249,-1.7041;-.5301,2.3109,-1.5439;-1.0624,1.0979,-1.0415;2.7436,1.4889,-1.5333;1.2483,3.3481,-2.0882;-1.2039,3.1256,-1.7934;2.2816,-1.0812,-.5192;-.6948,-1.1522,-.2202;-2.4541,.9184,-.862;-2.9277,-.2678,-.3757;-3.9872,-.4437,-.227;-1.9879,-1.2765,-.0672;-2.3382,-2.2312,.3234;-3.13,1.7304,-1.117;1.8691,-2.1065,-1.082;3.8029,-.7646,-1.0628;4.2689,.1028,-.5658;4.463,-1.6214,-.8639;3.8538,-.5749,-2.146;2.3159,-1.3213,1.1101;1.3359,-1.6029,1.5132;3.025,-2.1172,1.3845;2.6392,-.4132,1.6458; me_quinoline_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 15 19 19 19 23 23 23 2 6 11 3 10 4 7 5 8 6 9 12 18 19 23 15 13 17 14 15 16 20 21 22 24 25 26 1.4412 1.4286 1.3669 1.3843 1.64 1.4138 1.0859 1.3672 1.0867 1.4167 1.0863 1.4147 1.2403 1.6462 1.6472 1.3081 1.3666 1.0868 1.0842 1.4127 1.0894 1.1029 1.0997 1.1009 1.0965 1.1007 1.1028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 18 18 19 1 6 6 13 12 12 14 11 11 13 10 10 10 20 20 21 10 10 10 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 18 19 23 19 23 23 15 13 17 17 14 15 15 13 16 16 20 21 22 21 22 22 24 25 26 25 26 26 121.2902 118.534 120.1745 115.1849 122.9912 121.8229 124.0607 118.4671 117.4716 120.5367 119.4816 119.9813 118.9983 121.6234 119.3782 119.9264 118.5215 121.5517 107.3963 111.83 109.9189 108.4532 109.5891 109.5984 119.3737 119.7463 119.1544 121.0992 121.883 117.8353 120.2817 124.3475 116.3031 119.3492 113.1362 110.188 113.6318 106.1168 106.7561 106.5224 112.4853 111.4331 111.5046 107.3655 107.1496 106.5862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 18 18 18 23 23 23 2 2 2 18 18 18 19 19 19 1 1 6 6 17 17 12 12 14 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 15 15 13 13 13 13 15 15 15 15 3 10 3 10 5 12 5 12 15 15 4 7 4 7 18 19 23 18 19 23 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 13 16 14 15 14 15 11 16 11 16 0.5507 -179.8015 -179.8672 -0.2194 -0.5677 179.2061 179.857 -0.3692 -179.3235 0.2634 -0.1551 -179.8664 -179.8073 0.4814 51.2449 170.1153 -67.914 -129.1303 -10.2598 111.7109 -0.2429 179.993 179.471 -0.293 0.2399 -179.6732 -179.9972 0.0897 0.1542 -179.6126 -179.9307 0.3025 0.175 -179.6978 179.9449 0.0721 65.137 -176.2598 -56.8123 -176.6207 -58.0174 61.43 -57.0175 61.5858 -178.9668 60.5623 -178.8067 -59.8413 -57.2448 63.3863 -177.6484 -176.1489 -55.5178 63.4475 0.0399 179.9065 -179.8393 0.1089 0.031 179.9792 -0.2313 179.9059 179.7178 -0.145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00334 0.00690 0.01242 0.01369 0.01642 0.01724 0.01811 0.02097 0.02144 0.02436 0.02523 0.02635 0.02677 0.02950 0.03001 0.03143 0.03495 0.03793 0.03874 0.04098 0.04155 0.04349 0.04521 0.09673 0.09871 0.10176 0.10654 0.10715 0.11052 0.11123 0.11841 0.11919 0.12124 0.12767 0.13137 0.13925 0.14871 0.17548 0.18089 0.18335 0.19317 0.19694 0.20024 0.20668 0.20867 0.21886 0.22539 0.24996 0.27309 0.29860 0.31571 0.31652 0.32176 0.32306 0.32918 0.33610 0.34514 0.35283 0.35486 0.35634 0.36078 0.36460 0.37210 0.40380 0.40953 0.43488 0.45533 0.48350 0.51252 0.53283 0.57937 Angle between quadratic step and forces= 75.69 degrees. 1 2 0.00023793 0.00000006 0.00000005 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 R26 R27 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 A42 A43 A44 A45 A46 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.72344 2.69967 2.58315 2.61593 3.09915 2.67165 2.05212 2.58369 2.05354 2.67719 2.05284 2.67334 2.34379 3.11079 3.11269 2.47187 2.58258 2.05382 2.04891 2.66968 2.05864 2.08420 2.07821 2.08040 2.07211 2.07998 2.08400 2.11691 2.06881 2.09744 2.01036 2.14660 2.12621 2.16527 2.06764 2.05027 2.10376 2.08535 2.09407 2.07691 2.12273 2.08354 2.09311 2.06859 2.12148 1.87442 1.95180 1.91845 1.89287 1.91269 1.91285 2.08346 2.08997 2.07964 2.11358 2.12726 2.05661 2.09931 2.17027 2.02987 2.08304 1.97460 1.92314 1.98325 1.85209 1.86325 1.85917 1.96324 1.94487 1.94612 1.87388 1.87011 1.86028 0.00961 -3.13813 -3.13927 -0.00383 -0.00991 3.12774 3.13910 -0.00644 -3.12979 0.00460 -0.00271 -3.13926 -3.13823 0.00840 0.89439 2.96907 -1.18532 -2.25375 -0.17907 1.94972 -0.00424 3.14147 3.13236 -0.00511 0.00419 -3.13589 -3.14154 0.00156 0.00269 -3.13483 -3.14038 0.00528 0.00305 -3.13632 3.14063 0.00126 1.13686 -3.07631 -0.99156 -3.08261 -1.01260 1.07216 -0.99514 1.07487 -3.12356 1.05701 -3.12077 -1.04443 -0.99911 1.10630 -3.10055 -3.07438 -0.96897 1.10737 0.00070 3.13996 -3.13879 0.00190 0.00054 3.14123 -0.00404 3.13995 3.13667 -0.00253 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00006 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00003 -0.00004 0.00005 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00011 -0.00009 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00006 -0.00010 -0.00002 -0.00001 0.00004 -0.00007 -0.00015 -0.00009 -0.00017 0.00006 0.00003 0.00008 0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00012 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00006 -0.00007 0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00008 -0.00001 -0.00007 -0.00001 0.00001 0.00004 0.00007 -0.00002 -0.00006 -0.00005 -0.00009 -0.00022 -0.00022 -0.00030 -0.00023 -0.00022 -0.00030 -0.00021 -0.00020 -0.00028 -0.00061 -0.00057 -0.00055 -0.00060 -0.00056 -0.00054 -0.00056 -0.00052 -0.00050 -0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00007 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00006 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00003 -0.00004 0.00005 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00011 -0.00009 0.00001 -0.00000 -0.00001 -0.00002 0.00003 0.00006 -0.00010 -0.00002 -0.00001 0.00004 -0.00007 -0.00015 -0.00009 -0.00017 0.00006 0.00003 0.00008 0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00012 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00006 -0.00007 0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00008 -0.00001 -0.00007 -0.00001 0.00001 0.00004 0.00007 -0.00002 -0.00006 -0.00005 -0.00009 -0.00022 -0.00022 -0.00030 -0.00023 -0.00022 -0.00030 -0.00021 -0.00020 -0.00028 -0.00061 -0.00057 -0.00055 -0.00060 -0.00056 -0.00054 -0.00056 -0.00052 -0.00050 -0.00002 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00001 0.00005 -0.00001 2.72342 2.69966 2.58314 2.61592 3.09909 2.67166 2.05211 2.58367 2.05354 2.67721 2.05284 2.67334 2.34377 3.11084 3.11263 2.47188 2.58258 2.05382 2.04892 2.66969 2.05863 2.08419 2.07821 2.08041 2.07213 2.07997 2.08401 2.11690 2.06879 2.09747 2.01039 2.14654 2.12624 2.16525 2.06765 2.05027 2.10375 2.08535 2.09407 2.07692 2.12274 2.08352 2.09310 2.06859 2.12148 1.87440 1.95187 1.91842 1.89283 1.91274 1.91282 2.08343 2.08994 2.07965 2.11359 2.12726 2.05663 2.09929 2.17028 2.02986 2.08304 1.97470 1.92306 1.98326 1.85208 1.86323 1.85915 1.96327 1.94493 1.94602 1.87386 1.87010 1.86032 0.00955 -3.13828 -3.13936 -0.00400 -0.00985 3.12777 3.13918 -0.00639 -3.12979 0.00457 -0.00267 -3.13927 -3.13811 0.00847 0.89444 2.96910 -1.18531 -2.25379 -0.17913 1.94965 -0.00423 3.14147 3.13241 -0.00507 0.00417 -3.13597 -3.14156 0.00149 0.00268 -3.13482 -3.14034 0.00535 0.00303 -3.13638 3.14058 0.00117 1.13663 -3.07653 -0.99186 -3.08284 -1.01282 1.07185 -0.99535 1.07467 -3.12384 1.05640 -3.12133 -1.04498 -0.99971 1.10574 -3.10109 -3.07494 -0.96949 1.10686 0.00067 3.14000 -3.13881 0.00187 0.00056 3.14124 -0.00398 3.13994 3.13672 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001500 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.158417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 13 13 15 19 19 19 23 23 23 2 6 11 3 10 4 7 5 8 6 9 12 18 19 23 15 13 17 14 15 16 20 21 22 24 25 26 1.4412 1.4286 1.3669 1.3843 1.64 1.4138 1.0859 1.3672 1.0867 1.4167 1.0863 1.4147 1.2403 1.6462 1.6472 1.3081 1.3666 1.0868 1.0842 1.4127 1.0894 1.1029 1.0997 1.1009 1.0965 1.1007 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 18 18 19 1 6 6 13 12 12 14 11 11 13 10 10 10 20 20 21 10 10 10 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 13 13 13 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 18 19 23 19 23 23 15 13 17 17 14 15 15 13 16 16 20 21 22 21 22 22 24 25 26 25 26 26 121.2902 118.534 120.1745 115.1849 122.9912 121.8229 124.0607 118.4671 117.4716 120.5367 119.4816 119.9813 118.9983 121.6234 119.3782 119.9264 118.5215 121.5517 107.3963 111.83 109.9189 108.4532 109.5891 109.5984 119.3737 119.7463 119.1544 121.0992 121.883 117.8353 120.2817 124.3475 116.3031 119.3492 113.1362 110.188 113.6318 106.1168 106.7561 106.5224 112.4853 111.4331 111.5046 107.3655 107.1496 106.5862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 11 11 2 2 11 11 2 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 18 18 18 23 23 23 2 2 2 18 18 18 19 19 19 1 1 6 6 17 17 12 12 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.441180 0.000000 2.385619 1.384290 0.000000 2.792554 2.471278 1.413774 0.000000 2.463206 2.883918 2.415015 1.367228 0.000000 1.428603 2.501310 2.772438 2.398833 1.416710 0.000000 3.380590 2.128042 1.085933 2.143471 3.375366 3.857539 0.000000 3.878829 3.435004 2.166063 1.086684 2.129577 3.390983 2.449597 0.000000 3.443998 3.970203 3.411880 2.146373 1.086316 2.167285 4.281299 2.479909 0.000000 2.709345 1.640002 2.645758 3.978017 4.523498 4.025399 2.801274 4.811271 5.609809 0.000000 1.366943 2.414043 3.635904 4.159442 3.711079 2.423335 4.530140 5.245770 4.586280 2.992245 0.000000 2.443813 3.776296 4.186448 3.703728 2.470994 1.414673 5.271869 4.595163 2.702318 5.152008 2.791851 0.000000 2.775742 4.216605 4.982721 4.804367 3.709770 2.405727 6.048915 5.783300 4.061590 5.274375 2.406678 1.366644 0.000000 3.858474 5.298700 6.052195 5.791989 4.612246 3.404986 7.123518 6.726980 4.789571 6.307899 3.367754 2.146761 1.084237 0.000000 2.309466 3.614193 4.695064 4.927520 4.144275 2.728281 5.673106 5.995412 4.793037 4.297840 1.308058 2.380453 1.412736 2.171672 0.000000 3.279823 4.453758 5.642092 5.981875 5.233215 3.817530 6.565938 7.057500 5.870544 4.834831 2.039767 3.367271 2.165923 2.493443 1.089385 0.000000 3.428786 4.658441 4.830430 4.056111 2.697837 2.163461 5.893262 4.767569 2.472606 6.127638 3.878639 1.086836 2.140870 2.500717 3.383491 4.289081 0.000000 2.980929 2.333277 3.471746 4.692016 5.048022 4.343189 3.727627 5.581271 6.109363 1.240279 2.868209 5.280925 5.185397 6.147468 4.073678 4.437570 6.301861 0.000000 4.081472 2.721623 3.012310 4.411827 5.335209 5.209608 2.534059 4.948872 6.382408 1.646157 4.592264 6.482464 6.783709 7.841283 5.897971 6.464152 7.368300 2.353856 0.000000 4.458816 3.046400 2.986788 4.308434 5.372379 5.444167 2.276773 4.687582 6.371481 2.313650 5.131500 6.778748 7.208568 8.281019 6.426370 7.063410 7.595760 3.302473 1.102909 0.000000 4.933291 3.669487 4.102804 5.507130 6.391857 6.160816 3.616360 6.043905 7.450604 2.273492 5.218874 7.368602 7.529391 8.555521 6.509003 6.930903 8.303677 2.647859 1.099739 1.760464 0.000000 4.329912 2.988212 3.002958 4.287285 5.282933 5.309213 2.422239 4.709800 6.276871 2.318348 4.973105 6.608244 7.015486 8.073470 6.240147 6.868977 7.426093 2.723435 1.100902 1.768755 1.763530 0.000000 3.371552 2.691355 3.704144 4.917592 5.323168 4.679192 3.881684 5.759530 6.371391 1.647163 3.295876 5.626601 5.550919 6.502845 4.462189 4.807065 6.628018 2.370932 2.691094 2.941174 2.931894 3.677516 0.000000 3.143968 2.959782 4.145101 5.180428 5.305160 4.424020 4.563086 6.122893 6.304162 2.301520 2.707645 5.134392 4.850546 5.718949 3.694806 3.912684 6.162148 2.696826 3.663909 3.979193 3.928015 4.559214 1.096514 0.000000 4.388618 3.658982 4.631430 5.917690 6.389187 5.738358 4.647191 6.714579 7.447790 2.291206 4.164494 6.654463 6.477072 7.386992 5.286139 5.468338 7.677553 2.723908 2.902334 3.206109 2.714490 3.940782 1.100676 1.770388 0.000000 3.703408 2.941679 3.628910 4.751410 5.257335 4.817377 3.706176 5.479518 6.254710 2.293709 3.891534 5.831341 5.924354 6.886033 5.009022 5.461576 6.746250 3.301711 2.968807 2.795224 3.329265 3.984880 1.102806 1.769649 1.766540 0.000000 1.2919563 0.6694136 0.4662327 1 -506.652014104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.87D-14 1.23D-09 XBig12= 1.10D+02 3.94D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.87D-14 1.23D-09 XBig12= 1.15D+01 4.47D-01. 78 vectors produced by pass 2 Test12= 1.87D-14 1.23D-09 XBig12= 3.11D-01 9.03D-02. 78 vectors produced by pass 3 Test12= 1.87D-14 1.23D-09 XBig12= 3.66D-03 6.04D-03. 78 vectors produced by pass 4 Test12= 1.87D-14 1.23D-09 XBig12= 3.05D-05 6.24D-04. 78 vectors produced by pass 5 Test12= 1.87D-14 1.23D-09 XBig12= 2.29D-07 4.43D-05. 78 vectors produced by pass 6 Test12= 1.87D-14 1.23D-09 XBig12= 1.69D-09 4.06D-06. 41 vectors produced by pass 7 Test12= 1.87D-14 1.23D-09 XBig12= 1.17D-11 2.54D-07. 3 vectors produced by pass 8 Test12= 1.87D-14 1.23D-09 XBig12= 7.44D-14 1.91D-08. 2 vectors produced by pass 9 Test12= 1.87D-14 1.23D-09 XBig12= 4.46D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 592 with 81 vectors. Isotropic polarizability for W= 0.000000 192.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.269807 -0.267188 -0.261012 -0.247651 -0.223744 0.064167 0.071422 0.080394 0.088524 0.098633 1.131150 1.150507 1.455765 1.156883 1.124960 1.335369 0.105402 0.099597 0.106792 0.802820 5.043517396554D+02 PT21866.900S 2024-02-12T13:36:33.000 -10.24584 -10.23346 -10.23176 -10.21303 -10.19586 -10.15094 -10.14676 -6.67524 -0.99056 -0.89043 -0.85407 -0.79259 -0.77466 -0.69480 -0.68177 -0.66831 -0.65737 -0.62969 -0.55660 -0.54676 -0.54251 -0.48519 -0.46682 -0.45225 -0.44901 -0.44143 -0.43345 -0.41333 -0.39414 -0.38281 -0.37228 -0.36734 -0.36109 -0.35527 -0.33167 -0.28987 -0.26981 -0.26719 -0.26101 -0.24765 -0.22374 0.06417 0.07142 0.08039 0.08852 0.09863 0.09865 0.10100 0.11076 0.11698 0.12267 0.12685 0.12957 0.13876 0.14138 0.14972 0.15536 0.15944 0.16830 0.16988 0.17738 0.18248 0.18533 0.18999 0.19920 0.20222 0.20474 0.20694 0.21150 0.21611 0.22100 0.22395 0.22734 0.23254 0.23666 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-0.01327 0.01589 0.03788 0.00514 0.01069 0.00591 0.01449 0.02178 1.10438 0.88483 0.23277 0.22797 0.17738 0.75778 0.53113 0.52579 0.45401 0.39369 0.16102 0.20879 0.34261 -0.55117 0.07800 -0.17889 -0.12521 0.00722 0.01097 0.01046 0.02121 0.02187 0.27458 0.48682 0.07526 -0.01130 0.01468 0.00439 0.00590 0.27343 0.50051 0.04695 -0.04474 0.00582 0.01153 0.00690 0.27268 0.49844 0.06233 -0.00912 0.00790 0.01022 0.00683 1.13187 0.85539 0.16124 0.16146 0.16530 0.58648 0.36706 0.37216 0.37973 0.13443 0.09487 0.14129 0.11495 0.19387 0.00060 0.03846 0.01470 0.02724 0.01932 0.01856 0.01870 0.02670 1.09564 0.89550 0.27676 0.27875 0.21082 0.89112 0.61453 0.62253 0.49492 0.78546 0.26107 0.38386 0.40843 -0.11699 -0.12006 -0.07957 -0.06261 0.00423 0.00662 0.00512 0.01293 0.00677 1.10445 0.88464 0.23343 0.22993 0.17295 0.75975 0.52935 0.51496 0.43281 0.44105 0.19008 0.22751 0.33616 -0.80462 -0.02279 -0.01358 0.04873 0.00590 0.00987 0.00740 0.01603 0.02111 1.10436 0.88469 0.22879 0.23258 0.18222 0.75063 0.51572 0.52399 0.45465 0.46218 0.26132 0.18496 0.36090 0.38686 0.13896 -0.01857 0.01882 0.00586 0.00581 0.00917 0.01866 0.01653 0.27221 0.49702 0.03878 -0.03516 0.01385 0.00472 0.00611 1.10449 0.88467 0.23341 0.22424 0.17508 0.76077 0.50874 0.51744 0.43847 0.44082 0.09511 0.23914 0.33461 -0.23497 -0.04407 0.10750 0.03400 0.00523 0.01867 0.00655 0.02419 0.03389 0.27468 0.49953 0.04361 -0.05756 0.00377 0.01235 0.00634 0.27252 0.49632 0.04438 -0.04780 0.00829 0.01013 0.00594 0.26012 0.53418 0.36969 -0.03752 0.00258 0.00533 0.00297 1.10438 0.88489 0.22699 0.20292 0.20489 0.73365 0.53249 0.47903 0.48348 0.52276 0.42692 0.35012 0.34079 0.02296 -0.02346 0.03443 0.00185 0.01197 0.00375 0.00436 0.00262 0.01292 0.27092 0.49191 0.12155 -0.00352 0.00743 0.00930 0.00661 0.27111 0.48963 0.10588 -0.01623 0.00854 0.00938 0.00554 0.27126 0.48817 0.11849 0.00122 0.00648 0.00528 0.01154 1.10438 0.88492 0.20592 0.20236 0.22652 0.73451 0.48553 0.47846 0.53336 0.51664 0.34544 0.33512 0.42006 0.05417 0.01424 0.01770 -0.01461 0.00391 0.00796 0.00961 0.00527 0.00854 0.27149 0.47812 0.10723 0.01573 0.01147 0.00547 0.00701 0.27109 0.49449 0.12047 0.00085 0.00792 0.00860 0.00687 0.27072 0.49311 0.11951 -0.00851 0.00569 0.00972 0.00789 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 25 26 C C C C C C H H H B N C C H C H H H C H H H C H H H -1.578511 0.010141 0.002365 -0.456899 -0.280646 0.703379 0.149672 0.199592 0.150720 -0.024376 0.124173 0.674902 -0.729086 0.202460 0.092053 0.217289 0.210214 -0.137332 -0.564710 0.095806 0.126153 0.097568 -0.579999 0.103478 0.089717 0.101877 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 15 19 23 C C C C C C B N C C C C C -1.578511 0.010141 0.152037 -0.257307 -0.129926 0.703379 -0.161708 0.124173 0.885116 -0.526625 0.309342 -0.245183 -0.284928 -1.00000 239.858 7.383 201.644 -11.199 -34.365 137.378 211.692 11.127 196.375 -10.861 -28.850 134.246 -12.1151 0.0004 0.0004 0.0004 21.7448 29.4752 81.2136 90.9722 167.6350 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 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|A|A|A|A|A|A 80.3284 90.0939 167.3914 171.0713 187.6305 231.2992 268.7935 289.0156 312.8089 349.2594 432.4538 442.9294 478.3101 490.6274 547.0524 563.9004 586.1663 663.9657 668.6196 744.9009 754.0277 759.5297 790.8842 816.3492 825.4690 838.5213 849.8572 893.7374 920.9899 944.0486 969.8208 988.7894 994.4642 1001.3791 1019.1596 1053.4264 1091.0943 1107.7583 1123.3459 1152.8676 1177.2507 1224.9539 1257.9209 1275.1361 1283.2841 1302.1546 1339.6547 1398.3314 1413.9264 1455.8672 1469.8891 1474.7923 1488.5393 1492.0791 1498.0759 1544.0944 1618.6660 1658.7670 1679.5874 2259.8197 2960.0856 2965.2580 3015.5365 3017.3060 3038.1099 3073.9525 3130.6792 3154.9496 3166.2071 3174.3397 3186.6807 3201.7891 3.0637 3.2619 3.5142 3.8654 2.9761 1.2256 1.0942 2.6012 3.1713 2.2064 3.8645 4.1517 3.3215 3.2303 6.1701 5.2572 3.1171 4.4044 3.7385 1.1231 2.5267 1.1861 1.4526 1.7763 3.8002 2.8546 4.2476 1.5315 1.6784 1.7137 1.4077 2.1349 1.5851 1.3456 1.9823 2.7409 1.7758 1.9494 1.9009 1.2950 1.3982 2.1608 2.2638 1.6622 1.2634 1.2668 2.8063 5.3818 1.9163 2.0598 1.0560 1.0613 1.1296 1.0554 2.2868 3.7812 6.8389 5.4895 6.6910 1.0828 1.0401 1.0402 1.0953 1.0958 1.0984 1.0934 1.0889 1.0848 1.0891 1.0920 1.0947 1.0969 0.0116 0.0156 0.0580 0.0666 0.0617 0.0386 0.0466 0.1280 0.1828 0.1586 0.4258 0.4799 0.4477 0.4581 1.0879 0.9849 0.6310 1.1440 0.9847 0.3672 0.8464 0.4031 0.5353 0.6975 1.5257 1.1826 1.8076 0.7208 0.8388 0.8999 0.7801 1.2298 0.9236 0.7950 1.2132 1.7920 1.2456 1.4094 1.4133 1.0141 1.1418 1.9103 2.1105 1.5923 1.2258 1.2656 2.9674 6.2001 2.2572 2.5723 1.3443 1.3601 1.4746 1.3844 3.0237 5.3116 10.5572 8.8992 11.1210 3.2579 5.3697 5.3888 5.8681 5.8778 5.9733 6.0874 6.2881 6.3617 6.4325 6.4830 6.5497 6.6255 1.0363 0.1368 1.3576 4.0833 0.3613 0.6849 0.2397 3.1242 0.7849 0.5071 0.3759 4.2773 1.9749 0.8290 0.2352 0.9393 3.4325 7.0552 3.5311 6.5896 0.7854 7.2788 3.5323 80.5586 15.2612 22.6522 5.3857 2.4490 6.4028 3.1188 0.1289 21.6766 7.5423 2.0973 8.2236 2.3105 47.2649 35.5976 83.8375 5.2872 42.8943 2.1282 13.1416 4.7632 32.3146 26.4100 17.6413 67.4151 3.7354 1.3627 1.5330 3.4519 3.6315 1.6767 23.7864 44.3227 6.1932 4.6673 29.3316 467.0633 88.2458 147.9200 47.3210 205.6516 133.7251 81.1950 57.7403 6.1960 16.6446 42.3588 66.9958 42.1642 0.01 -0.02 -0.06 0.00 -0.03 -0.09 -0.01 -0.04 -0.13 -0.01 -0.03 -0.10 -0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.05 -0.17 -0.02 -0.04 -0.13 -0.00 0.02 0.05 0.03 0.00 -0.03 0.01 -0.03 -0.09 0.02 0.04 0.14 0.02 0.04 0.13 0.03 0.07 0.22 0.02 -0.01 -0.01 0.02 -0.03 -0.05 0.02 0.08 0.23 0.16 0.01 -0.14 0.08 0.12 0.19 -0.01 0.09 0.34 0.09 0.13 0.18 0.21 0.24 0.21 -0.16 -0.08 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