Gaussian 16 GINC-IRENE3239 ZOUBRITL MeQHBFA-H+ rough ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 176.8822 1 1 AuxInfo=1/0/N:9,1,3,13,17,7,6,5,4,15,14,19,18/E:(4,5)(10,12)(11,13)/CRV:2.3,3.3,4.3,5.3,8.2,11.1,13.1/rA:20nC3HC3NN2NBHCHHHC3O1OHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s15;s7;s17;s17;s19;/rC:2.5778,1.5902,1.1661;2.4645,2.0512,2.1347;3.1891,.4143,.79;2.0927,2.1385,.0319;2.3512,1.403,-1.0204;3,.3837,-.5632;3.9194,-.6621,1.6166;3.3104,-.3243,-1.223;1.3296,3.3826,-.1186;1.269,3.6028,-1.1805;.3356,3.2343,.2987;1.8556,4.1774,.4052;4.0607,-.4645,3.2486;3.2029,-.511,4.1292;5.3393,-.2142,3.6281;5.3943,-.1022,4.5912;4.5356,-1.9861,.8484;5.5701,-2.1124,.1946;3.7425,-3.0782,.9889;4.1275,-3.8416,.5283; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBFA-H+.log nprocshared=64 mem=60GB chk=MeQHBFA-H+_rough.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 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 MeQHBFA-H+ rough Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0787 1.3776 1.3499 1.3667 1.5412 1.3096 1.4672 1.2919 1.0164 1.65 1.65 1.0863 1.0882 1.0875 1.2303 1.357 0.9712 1.2303 1.357 0.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.035 122.8991 106.0659 103.1814 131.3009 125.5167 112.0931 128.1283 119.7654 104.9406 113.719 128.0365 118.2424 119.1692 119.189 121.6414 107.5272 108.6742 108.5918 110.5756 110.4713 110.8992 130.0733 112.2947 117.632 110.6079 130.0733 112.2947 117.632 110.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 18 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 20 -179.9336 0.4093 0.0067 -179.6504 179.9036 -1.4409 -0.0428 178.6127 0.032 179.4809 179.7155 -0.8356 -0.5267 179.247 179.8835 -0.3428 0.0611 -178.7206 169.6284 -70.6507 50.0776 -11.8067 107.9141 -131.3575 -0.0574 -179.5647 69.5124 -110.4845 -110.2556 69.7475 78.8835 -101.1134 -101.3486 78.6545 179.9996 0.0023 179.9996 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00262 0.00526 0.01070 0.01322 0.01686 0.01919 0.02159 0.02395 0.02715 0.04036 0.05383 0.06056 0.06560 0.06717 0.07816 0.08841 0.11538 0.12344 0.14378 0.15491 0.16171 0.16271 0.16346 0.16844 0.17207 0.17812 0.20844 0.22954 0.23491 0.23531 0.26835 0.27412 0.29155 0.32198 0.35187 0.35406 0.36251 0.36404 0.37493 0.44532 0.45493 0.46518 0.47253 0.51594 0.53352 0.53735 0.54213 0.56477 0.61263 0.64412 0.67089 0.92378 1.01149 -2.39363880e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.03771 2.60148 2.56272 2.57013 2.98074 2.47646 2.76295 2.45957 1.94006 2.87832 3.03990 2.05509 2.05922 2.05766 2.37358 2.42142 1.84148 2.31038 2.51006 1.83464 2.30071 2.13145 1.85102 1.79834 2.37379 2.11098 1.96150 2.23291 2.08861 1.81553 1.99839 2.14634 2.13846 2.14797 2.01384 2.10432 1.87894 1.90364 1.89912 1.92552 1.92698 1.92861 1.27544 2.76187 2.24582 1.94527 2.14376 2.00329 2.13604 1.89846 3.14041 0.01361 0.00273 -3.12407 3.14067 -0.02078 -0.00436 3.11737 -0.00041 3.14077 3.12920 -0.01281 -0.28331 3.05505 2.87509 -0.06973 0.00399 -3.11957 2.96475 -1.22899 0.87611 -0.19797 1.89147 -2.28662 -0.00215 3.13986 1.65660 -1.50102 -1.69160 1.43397 0.15187 -3.00452 -2.79828 0.32851 -3.09599 0.02596 3.13924 -0.01708 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00004 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00007 -0.00008 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00005 0.00014 0.00001 0.00010 -0.00005 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 -0.00008 -0.00009 0.00012 0.00002 0.00023 0.00013 0.00001 0.00003 -0.00039 -0.00040 -0.00039 -0.00040 -0.00041 -0.00040 -0.00001 0.00000 -0.00008 -0.00066 0.00002 -0.00057 0.00003 -0.00002 -0.00005 -0.00010 0.00042 -0.00029 -0.00006 -0.00011 -0.00000 0.00002 -0.00003 -0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00009 0.00005 0.00003 -0.00000 -0.00002 0.00003 -0.00005 0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00005 -0.00010 0.00010 -0.00001 0.00003 0.00005 -0.00005 -0.00001 0.00001 -0.00001 -0.00009 -0.00002 -0.00010 0.00003 0.00003 0.00003 0.00004 0.00001 -0.00011 0.00007 -0.00004 0.00008 0.00023 -0.00001 0.00014 -0.00003 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 -0.00006 -0.00001 0.00001 0.00013 0.00011 0.00010 -0.00005 -0.00006 -0.00013 -0.00016 0.00002 -0.00001 0.00020 0.00019 0.00009 0.00007 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00004 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00010 0.00008 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00004 -0.00002 0.00005 -0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00006 -0.00002 0.00003 -0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00012 -0.00000 -0.00013 0.00019 0.00025 0.00022 0.00027 -0.00001 -0.00001 -0.00041 -0.00046 -0.00040 -0.00042 -0.00047 -0.00041 0.00000 0.00013 0.00003 -0.00056 -0.00004 -0.00063 -0.00010 -0.00017 -0.00004 -0.00011 0.00062 -0.00011 0.00002 -0.00005 2.03771 2.60150 2.56270 2.57014 2.98073 2.47649 2.76297 2.45954 1.94008 2.87836 3.03994 2.05510 2.05922 2.05765 2.37360 2.42142 1.84150 2.31039 2.51007 1.83463 2.30061 2.13153 1.85104 1.79834 2.37376 2.11100 1.96146 2.23293 2.08862 1.81557 1.99837 2.14630 2.13851 2.14793 2.01382 2.10437 1.87893 1.90364 1.89910 1.92549 1.92699 1.92867 1.27542 2.76189 2.24581 1.94531 2.14381 2.00326 2.13602 1.89846 3.14044 0.01366 0.00271 -3.12407 3.14065 -0.02081 -0.00434 3.11738 -0.00040 3.14065 3.12920 -0.01294 -0.28311 3.05530 2.87531 -0.06947 0.00398 -3.11958 2.96434 -1.22945 0.87571 -0.19839 1.89100 -2.28703 -0.00215 3.13999 1.65663 -1.50159 -1.69163 1.43334 0.15177 -3.00469 -2.79832 0.32840 -3.09537 0.02585 3.13926 -0.01712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.000635 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.180183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0783 1.3766 1.3561 1.3601 1.5773 1.3105 1.4621 1.3015 1.0266 1.5231 1.6086 1.0875 1.0897 1.0889 1.256 1.2814 0.9745 1.2226 1.3283 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.821 122.123 106.0556 103.037 136.0079 120.9501 112.3855 127.9366 119.6684 104.022 114.4993 122.976 122.5248 123.0696 115.3847 120.5686 107.6556 109.0707 108.8113 110.3243 110.408 110.5012 73.0771 158.2433 128.6763 111.4559 122.8283 114.78 122.3861 108.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 179.932 0.7796 0.1562 -178.9962 179.9473 -1.1904 -0.2499 178.6123 -0.0236 179.9526 179.29 -0.7338 -16.2322 175.0417 164.7306 -3.9955 0.2289 -178.7384 169.8679 -70.416 50.1973 -11.3429 108.3733 -131.0135 -0.123 179.9007 94.916 -86.0023 -96.9213 82.1604 8.7013 -172.1464 -160.3299 18.8224 -177.3874 1.4872 179.8651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 1 No pseudopotential on this center. 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ 1.99610 0.69166 0.63013 0.72563 0.71611 0.41665 0.32357 0.22434 0.17589 0.01159 0.00951 0.01518 0.00686 0.00521 0.51770 0.23017 0.00247 0.00328 0.00693 1.99683 0.68581 0.63556 0.75712 0.67050 0.50332 0.32361 0.18626 0.02049 0.01710 0.00922 0.00809 0.00625 0.00581 1.99702 0.78962 0.85778 0.84035 0.80474 0.73730 0.49661 0.36796 0.27946 0.01479 0.01384 0.01896 0.00953 0.00908 1.99728 0.84823 0.72341 0.69342 0.91018 0.82284 0.36369 0.18663 0.33541 0.01345 0.01289 0.02238 0.01197 0.01187 1.99699 0.78593 0.84208 0.83591 0.84616 0.79352 0.48776 0.36419 0.33932 0.01073 0.01088 0.01773 0.00936 0.00798 1.99557 0.55233 0.43941 0.59179 0.49143 0.21472 0.14392 0.11209 0.03001 0.01424 0.02247 0.02397 0.00719 0.00719 0.46881 0.12039 0.00628 0.01407 0.00604 1.99624 0.66340 0.72177 0.61520 0.77421 0.59461 0.30193 0.17113 0.37145 0.00955 0.00461 0.00423 0.00967 0.01208 0.52007 0.25264 0.00206 0.00171 0.00742 0.52152 0.25447 0.00661 0.00148 0.00300 0.52234 0.26110 0.00319 0.00489 0.00306 1.99714 0.69750 0.64969 0.46953 0.80000 0.43651 0.03769 0.18341 0.13305 0.02202 0.03633 0.01350 0.02555 0.02575 1.99755 0.92729 0.93312 0.94366 0.97510 0.96932 0.42250 0.57991 0.60472 0.00583 0.00743 0.00246 0.00899 0.00874 1.99716 0.91123 1.02712 1.04483 0.86258 0.91153 0.58175 0.64993 0.40090 0.00429 0.00923 0.00283 0.00565 0.00579 0.46579 0.10110 0.00884 0.00880 0.02108 1.99704 0.69793 0.49257 0.68310 0.73181 0.37205 0.23394 0.14451 0.01129 0.02721 0.02574 0.04617 0.00944 0.00998 1.99746 0.90982 0.88900 1.06921 0.91580 0.96801 0.60211 0.68873 0.43930 0.00992 0.00974 0.00702 0.00025 0.00032 1.99719 0.90727 1.03593 0.87219 1.02108 0.92665 0.66748 0.43312 0.60630 0.00423 0.00454 0.01121 0.00274 0.00217 0.47363 0.12023 0.00901 0.01617 0.01295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C O O H C O O H 0.051584 0.239448 0.174044 -0.237034 0.046345 -0.348561 0.353679 0.384406 -0.250083 0.216088 0.212927 0.205424 0.472343 -0.386616 -0.414829 0.394396 0.517230 -0.506683 -0.492118 0.368011 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.500621 -0.488571 -0.469185 -0.445267 -0.424536 -0.055484 -0.041779 -0.028310 0.022771 0.090992 1.698184 1.711142 2.357430 1.713256 2.326962 2.036197 1.879872 2.098451 1.970397 1.429323 6.799880865714D+02 14.8292 5.1456 7.9782 17.6078 -15.7457 -36.2698 -36.7488 -0.8484 35.4243 0.0471 13.8424 -6.6817 -7.1607 -0.8484 35.4243 0.0471 -497.6129 19.4858 -55.9365 -147.8906 -53.8073 79.7914 -81.1944 -3.9533 -62.2566 -12.3557 -4545.4197 -983.6972 -624.2983 -18.8516 -331.9734 195.0005 166.1767 -175.7687 143.6928 -815.3632 -445.1885 -499.3215 -34.0035 -273.3859 72.9525 0 -684.3483784 7.056E-9 2.102E-5 10.2914749,-4.967696,-5.3237789,-0.630784,26.3370863,0.0349848 C01 [X(C5H7B1N3O4)] -0.6078041 1.9819975 1.0406315 -0.000009987 0.000026604 -0.000018912 0.000013317 -0.000005758 -0.000001335 0.000016684 -0.000016666 -0.000001514 0.000031907 0.000013557 0.000007049 0.000028673 -0.000023424 0.000003136 -0.000008208 0.000021389 -0.000018727 -0.000020674 -0.000009459 0.000005942 0.000013568 -0.000007487 0.000002140 0.000044046 0.000033718 -0.000008789 0.000038896 0.000011680 -0.000015988 0.000021814 0.000018091 -0.000024867 0.000037784 0.000006066 -0.000011013 -0.000001263 0.000036422 0.000018768 -0.000051840 -0.000012525 0.000005872 -0.000028787 -0.000028065 0.000012850 -0.000031124 -0.000014188 0.000016609 -0.000031712 -0.000009615 0.000017956 -0.000002702 -0.000013407 -0.000014211 -0.000025904 -0.000016650 0.000007555 -0.000034488 -0.000010284 0.000017479 176.8822 AuxInfo=1/0/N:9,1,3,17,13,7,6,5,4,19,18,15,14/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1/rA:20nC3HC3NN2NB4HCHHHC3OOHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7s13;s13;s15;s7;s17;s17;s19;/rC:2.5979,1.6949,1.1915;2.5111,2.225,2.1265;3.1507,.4742,.8763;2.1154,2.1996,.0289;2.3247,1.3993,-.9875;2.9396,.3787,-.4639;3.8685,-.6852,1.6691;3.2395,-.4302,-1.0206;1.4073,3.462,-.1778;1.3314,3.6258,-1.2502;.4144,3.39,.2653;1.9762,4.2642,.2896;4.4312,-.5073,3.0733;3.2754,-.9822,3.2001;5.2772,-.2046,3.9868;4.9318,-.4098,4.8746;4.2259,-1.9936,.8042;4.107,-2.0371,-.4118;4.6787,-3.0223,1.512;4.8635,-3.7598,.9083; Gaussian 16 GINC-IRENE3239 ZOUBRITL MeQHBFA-H+ rough ES64L-G16RevC.01 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 0 176.8822 AuxInfo=1/0/N:9,1,3,17,13,7,6,5,4,19,18,15,14/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1/rA:20nC3HC3NN2NB4HCHHHC3OOHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7s13;s13;s15;s7;s17;s17;s19;/rC:2.5979,1.6949,1.1915;2.5111,2.225,2.1265;3.1507,.4742,.8763;2.1154,2.1996,.0289;2.3247,1.3993,-.9875;2.9396,.3787,-.4639;3.8685,-.6852,1.6691;3.2395,-.4302,-1.0206;1.4073,3.462,-.1778;1.3314,3.6258,-1.2502;.4144,3.39,.2653;1.9762,4.2642,.2896;4.4312,-.5073,3.0733;3.2754,-.9822,3.2001;5.2772,-.2046,3.9868;4.9318,-.4098,4.8746;4.2259,-1.9936,.8042;4.107,-2.0371,-.4118;4.6787,-3.0223,1.512;4.8635,-3.7598,.9083; MeQHBFA-H+ rough 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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0783 1.3766 1.3561 1.3601 1.5773 1.3105 1.4621 1.3015 1.0266 1.5231 1.6086 1.0875 1.0897 1.0889 1.256 1.2814 0.9745 1.2226 1.3283 0.9708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.821 122.123 106.0556 103.037 136.0079 120.9501 112.3855 127.9366 119.6684 104.022 114.4993 122.976 122.5248 123.0696 115.3847 120.5686 107.6556 109.0707 108.8113 110.3243 110.408 110.5012 73.0771 158.2433 128.6763 111.4559 122.8283 114.78 122.3861 108.7738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 18 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 20 179.932 0.7796 0.1562 -178.9962 179.9473 -1.1904 -0.2499 178.6123 -0.0236 179.9526 179.29 -0.7338 -16.2322 175.0417 164.7306 -3.9955 0.2289 -178.7384 169.8679 -70.416 50.1973 -11.3429 108.3733 -131.0135 -0.123 179.9007 94.916 -86.0023 -96.9213 82.1604 8.7013 -172.1464 -160.3299 18.8224 -177.3874 1.4872 179.8651 -0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00323 0.00505 0.01006 0.01173 0.01351 0.01500 0.01946 0.02102 0.02903 0.03976 0.05139 0.05435 0.06011 0.06193 0.06499 0.06716 0.09762 0.10263 0.10786 0.11013 0.13041 0.13838 0.14603 0.15503 0.16066 0.16491 0.18709 0.20361 0.21762 0.23234 0.24522 0.26929 0.28165 0.29027 0.34692 0.35858 0.36221 0.36556 0.38692 0.39584 0.39900 0.42617 0.43417 0.45801 0.50706 0.50810 0.51445 0.52789 0.58734 0.59704 0.61590 0.75254 0.86526 Angle between quadratic step and forces= 75.77 degrees. 1 2 0.00044615 0.00000011 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.03771 2.60148 2.56272 2.57013 2.98074 2.47646 2.76295 2.45957 1.94006 2.87832 3.03990 2.05509 2.05922 2.05766 2.37358 2.42142 1.84148 2.31038 2.51006 1.83464 2.30071 2.13145 1.85102 1.79834 2.37379 2.11098 1.96150 2.23291 2.08861 1.81553 1.99839 2.14634 2.13846 2.14797 2.01384 2.10432 1.87894 1.90364 1.89912 1.92552 1.92698 1.92861 1.27544 2.76187 2.24582 1.94527 2.14376 2.00329 2.13604 1.89846 3.14041 0.01361 0.00273 -3.12407 3.14067 -0.02078 -0.00436 3.11737 -0.00041 3.14077 3.12920 -0.01281 -0.28331 3.05505 2.87509 -0.06973 0.00399 -3.11957 2.96475 -1.22899 0.87611 -0.19797 1.89147 -2.28662 -0.00215 3.13986 1.65660 -1.50102 -1.69160 1.43397 0.15187 -3.00452 -2.79828 0.32851 -3.09599 0.02596 3.13924 -0.01708 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00001 -0.00006 0.00005 0.00006 -0.00004 0.00004 -0.00001 0.00005 0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00005 -0.00010 0.00005 -0.00009 0.00009 -0.00005 0.00000 -0.00024 0.00004 -0.00021 0.00049 0.00064 0.00045 0.00059 -0.00008 0.00004 -0.00056 -0.00066 -0.00060 -0.00071 -0.00081 -0.00076 0.00005 0.00029 0.00010 -0.00066 -0.00007 -0.00082 -0.00042 -0.00056 -0.00026 -0.00040 0.00079 -0.00013 0.00013 -0.00001 -0.00000 0.00002 -0.00004 -0.00000 -0.00005 0.00004 0.00003 -0.00005 0.00002 0.00005 0.00005 0.00001 0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00018 0.00017 0.00001 -0.00000 -0.00010 0.00011 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00008 -0.00003 0.00008 -0.00002 -0.00002 -0.00001 -0.00006 0.00005 0.00006 -0.00004 0.00004 -0.00001 0.00005 0.00002 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00005 -0.00010 0.00005 -0.00009 0.00009 -0.00005 0.00000 -0.00024 0.00004 -0.00021 0.00049 0.00064 0.00045 0.00059 -0.00008 0.00004 -0.00056 -0.00066 -0.00060 -0.00071 -0.00081 -0.00076 0.00005 0.00029 0.00010 -0.00066 -0.00007 -0.00082 -0.00042 -0.00056 -0.00026 -0.00040 0.00079 -0.00013 0.00013 -0.00001 2.03771 2.60150 2.56268 2.57012 2.98070 2.47651 2.76298 2.45952 1.94008 2.87836 3.03994 2.05510 2.05924 2.05764 2.37363 2.42141 1.84149 2.31040 2.51007 1.83463 2.30053 2.13162 1.85103 1.79833 2.37368 2.11109 1.96147 2.23295 2.08859 1.81555 1.99838 2.14629 2.13851 2.14789 2.01381 2.10440 1.87893 1.90362 1.89910 1.92546 1.92703 1.92867 1.27540 2.76191 2.24581 1.94532 2.14378 2.00329 2.13602 1.89847 3.14040 0.01356 0.00267 -3.12417 3.14072 -0.02087 -0.00427 3.11732 -0.00041 3.14052 3.12924 -0.01302 -0.28281 3.05569 2.87554 -0.06914 0.00391 -3.11953 2.96419 -1.22965 0.87550 -0.19868 1.89066 -2.28737 -0.00210 3.14015 1.65669 -1.50168 -1.69166 1.43315 0.15145 -3.00508 -2.79855 0.32811 -3.09521 0.02582 3.13936 -0.01709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001771 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.212597e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0783 1.3766 1.3561 1.3601 1.5773 1.3105 1.4621 1.3015 1.0266 1.5231 1.6086 1.0875 1.0897 1.0889 1.256 1.2814 0.9745 1.2226 1.3283 0.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.821 122.123 106.0556 103.037 136.0079 120.9501 112.3855 127.9366 119.6684 104.022 114.4993 122.976 122.5248 123.0696 115.3847 120.5686 107.6556 109.0707 108.8113 110.3243 110.408 110.5012 73.0771 158.2433 128.6763 111.4559 122.8283 114.78 122.3861 108.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 179.932 0.7796 0.1562 -178.9962 179.9473 -1.1904 -0.2499 178.6123 -0.0236 179.9526 179.29 -0.7338 -16.2322 175.0417 164.7306 -3.9955 0.2289 -178.7384 169.8679 -70.416 50.1973 -11.3429 108.3733 -131.0135 -0.123 179.9007 94.916 -86.0023 -96.9213 82.1604 8.7013 -172.1464 -160.3299 18.8224 -177.3874 1.4872 179.8651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078311 0.000000 1.376643 2.244456 0.000000 1.356135 2.134718 2.183326 0.000000 2.215880 3.227004 2.238725 1.310488 0.000000 2.142337 3.209790 1.360054 2.058629 1.301549 0.000000 2.739995 3.243656 1.577342 3.753091 3.712980 2.558191 0.000000 3.133806 4.181437 2.103257 3.046393 2.045699 1.026638 2.773980 0.000000 2.532746 2.838628 3.616250 1.462089 2.398310 3.454941 5.164055 4.383589 0.000000 3.360677 3.841305 4.214801 2.069993 2.452153 3.707927 5.791733 4.488278 1.087508 0.000000 2.915235 3.035935 4.045043 2.089558 3.030122 3.997060 5.523440 4.922193 1.089691 1.786984 0.000000 2.793059 2.796164 4.010975 2.085672 3.155963 4.073491 5.475457 5.034824 1.088864 1.787213 1.790017 0.000000 3.428136 3.471205 2.725778 4.686006 4.956081 3.939715 1.523141 4.264446 5.955554 6.736774 6.261654 6.045136 0.000000 3.414728 3.467436 2.745290 4.639565 4.910323 3.922922 1.668483 4.256713 5.886430 6.694599 5.992794 6.138701 1.256042 0.000000 4.312851 4.124985 3.828595 5.607336 6.002814 5.060949 2.754484 5.410802 6.764869 7.593917 7.100503 6.673557 1.281362 2.287155 0.000000 4.841730 4.511600 4.465469 6.182390 6.665920 5.752400 3.388473 6.133294 7.275925 8.170813 7.489362 7.183618 1.872153 2.423976 0.974472 0.000000 4.050390 4.741943 2.692817 4.757959 4.282133 2.981648 1.608644 2.597505 6.218681 6.646553 6.618211 6.669801 2.720272 2.768875 3.799326 4.424384 0.000000 4.333156 5.211144 2.980007 4.702178 3.913705 2.683567 2.492970 1.924952 6.130512 6.362067 6.599031 6.688727 3.819854 3.853613 4.906683 5.592411 1.222599 0.000000 5.165737 5.710591 3.868396 6.003203 5.598197 4.300619 2.478542 3.899296 7.456765 7.939274 7.801017 7.867102 2.970493 2.996820 3.797663 4.265721 1.328267 2.235771 0.000000 5.913320 6.544946 4.567440 6.621171 6.054438 4.765634 3.319953 4.176658 8.079541 8.466558 8.445544 8.550107 3.930980 3.935667 4.721016 5.192212 1.880658 2.298419 0.970847 0.000000 1.3246652 0.5253421 0.3951889 1 -684.348378355 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=632268049. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.27D-14 1.59D-09 XBig12= 4.83D+01 3.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.27D-14 1.59D-09 XBig12= 9.36D+00 5.37D-01. 60 vectors produced by pass 2 Test12= 1.27D-14 1.59D-09 XBig12= 1.58D-01 4.62D-02. 60 vectors produced by pass 3 Test12= 1.27D-14 1.59D-09 XBig12= 1.65D-03 5.11D-03. 60 vectors produced by pass 4 Test12= 1.27D-14 1.59D-09 XBig12= 1.53D-05 5.70D-04. 60 vectors produced by pass 5 Test12= 1.27D-14 1.59D-09 XBig12= 7.49D-08 4.56D-05. 55 vectors produced by pass 6 Test12= 1.27D-14 1.59D-09 XBig12= 3.39D-10 2.55D-06. 15 vectors produced by pass 7 Test12= 1.27D-14 1.59D-09 XBig12= 1.47D-12 1.58D-07. 3 vectors produced by pass 8 Test12= 1.27D-14 1.59D-09 XBig12= 6.85D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 433 with 63 vectors. Isotropic polarizability for W= 0.000000 96.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.500621 -0.488571 -0.469185 -0.445267 -0.424536 -0.055484 -0.041779 -0.028310 0.022771 0.090992 1.698184 1.711141 2.357430 1.713257 2.326962 2.036198 1.879871 2.098451 1.970397 1.429323 6.799880878885D+02 PT10479S 2021-03-10T17:47:42.000 -14.64769 -14.63739 -10.53094 -10.48609 -10.44620 -10.43261 -10.41787 -6.97383 -1.34971 -1.34239 -1.27738 -1.26816 -1.18443 -1.15400 -1.03694 -0.95305 -0.86417 -0.84724 -0.81814 -0.81727 -0.77088 -0.73595 -0.70799 -0.70139 -0.67576 -0.66958 -0.65662 -0.63987 -0.63076 -0.60851 -0.59973 -0.59725 -0.57866 -0.56262 -0.53947 -0.52896 -0.51279 -0.50062 -0.48857 -0.46919 -0.44527 -0.42454 -0.05548 -0.04178 -0.02831 0.02277 0.09099 0.10364 0.11529 0.13225 0.13986 0.14670 0.16954 0.17157 0.18132 0.20084 0.20597 0.22781 0.25537 0.26602 0.26880 0.29006 0.30734 0.34287 0.37374 0.39124 0.44079 0.47202 0.47588 0.49553 0.51783 0.52612 0.54087 0.56898 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0.00065 -0.00626 0.00392 -0.01541 -0.00124 0.00407 0.00109 -0.00373 -0.00301 0.00017 -0.00027 -0.00303 0.00235 -0.00542 -0.00311 -0.00636 -0.00130 0.00004 -0.00244 0.00277 -0.00185 -0.00143 0.00056 -0.00367 0.00105 0.00443 -0.00295 0.00488 0.00090 0.01018 -0.00036 0.00072 0.00010 0.00158 0.00006 0.00268 0.00394 -0.00720 -0.00244 -0.01236 0.00390 -0.00603 0.00348 0.00148 -0.00628 -0.02179 -0.00475 0.00395 -0.00413 0.00411 -0.01062 -0.00428 0.00495 0.00287 -0.02116 -0.07370 -0.00564 0.01211 0.00291 0.00847 -0.03863 0.00425 -0.00258 0.01252 0.00117 -0.00159 -0.00286 0.00493 0.00165 0.00702 -0.00201 0.00150 -0.00120 0.00442 0.00162 0.00299 -0.00087 0.00150 0.00024 0.00273 0.00093 -0.00075 0.00048 -0.00166 -0.00042 -0.00102 0.00059 -0.00014 0.00101 -0.00108 -0.00013 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 H 1S 2S 3PX 3PY 3PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ 1.99610 0.69166 0.63013 0.72563 0.71611 0.41665 0.32357 0.22434 0.17589 0.01159 0.00951 0.01518 0.00686 0.00521 0.51770 0.23017 0.00247 0.00328 0.00693 1.99683 0.68581 0.63556 0.75712 0.67050 0.50332 0.32361 0.18626 0.02049 0.01710 0.00922 0.00809 0.00625 0.00581 1.99702 0.78962 0.85778 0.84035 0.80474 0.73730 0.49661 0.36796 0.27946 0.01479 0.01384 0.01896 0.00953 0.00908 1.99728 0.84823 0.72341 0.69342 0.91018 0.82284 0.36369 0.18663 0.33541 0.01345 0.01289 0.02238 0.01197 0.01187 1.99699 0.78593 0.84208 0.83591 0.84616 0.79352 0.48776 0.36419 0.33932 0.01073 0.01088 0.01773 0.00936 0.00798 1.99557 0.55233 0.43941 0.59179 0.49143 0.21472 0.14392 0.11209 0.03001 0.01424 0.02247 0.02397 0.00719 0.00719 0.46881 0.12039 0.00628 0.01407 0.00604 1.99624 0.66340 0.72177 0.61520 0.77421 0.59461 0.30193 0.17113 0.37145 0.00955 0.00461 0.00423 0.00967 0.01208 0.52007 0.25264 0.00206 0.00171 0.00742 0.52152 0.25447 0.00661 0.00148 0.00300 0.52234 0.26110 0.00319 0.00489 0.00306 1.99714 0.69750 0.64969 0.46953 0.80000 0.43651 0.03769 0.18341 0.13305 0.02202 0.03633 0.01350 0.02555 0.02575 1.99755 0.92729 0.93312 0.94366 0.97510 0.96932 0.42250 0.57991 0.60472 0.00583 0.00743 0.00246 0.00899 0.00874 1.99716 0.91123 1.02712 1.04483 0.86258 0.91153 0.58175 0.64993 0.40090 0.00429 0.00923 0.00283 0.00565 0.00579 0.46579 0.10110 0.00884 0.00880 0.02108 1.99704 0.69793 0.49257 0.68310 0.73181 0.37205 0.23394 0.14451 0.01129 0.02721 0.02574 0.04617 0.00944 0.00998 1.99746 0.90982 0.88900 1.06921 0.91580 0.96801 0.60211 0.68873 0.43930 0.00992 0.00974 0.00702 0.00025 0.00032 1.99719 0.90727 1.03593 0.87219 1.02108 0.92665 0.66748 0.43312 0.60630 0.00423 0.00454 0.01121 0.00274 0.00217 0.47363 0.12023 0.00901 0.01617 0.01295 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C O O H C O O H 0.051584 0.239448 0.174044 -0.237034 0.046344 -0.348561 0.353679 0.384406 -0.250083 0.216088 0.212927 0.205424 0.472343 -0.386616 -0.414830 0.394396 0.517230 -0.506683 -0.492118 0.368011 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 15 17 18 19 C C N N N B C C O O C O O 0.291031 0.174044 -0.237034 0.046344 0.035845 0.353679 0.384356 0.472343 -0.386616 -0.020434 0.517230 -0.506683 -0.124106 1.00000 71.236 -23.985 103.261 17.426 -5.114 113.535 78.041 -14.334 97.075 12.271 -0.704 122.505 -31.2554 0.0008 0.0008 0.0012 22.8778 32.0545 47.6195 90.3621 105.5271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7931 90.2758 104.8515 111.5512 144.5677 164.1719 194.4831 227.2420 283.7993 295.2443 314.8840 382.5629 404.2962 431.1544 528.0673 618.2904 630.5411 672.0458 687.6331 719.3002 721.7080 756.9710 776.7067 888.3128 917.1297 951.2460 1040.8704 1092.3180 1095.0816 1112.1857 1169.5660 1189.0370 1226.2885 1237.4842 1257.2029 1373.8571 1417.1328 1442.8364 1463.8664 1470.4000 1500.1771 1503.8964 1526.6213 1547.5875 1644.8326 1784.6040 1805.4621 3118.5166 3221.5132 3240.3435 3329.6797 3463.1970 3751.2740 3801.7099 6.3423 6.0703 6.9681 5.5464 4.8270 1.1653 8.7574 4.7557 6.0517 6.3956 7.2104 10.3369 4.1068 4.0007 3.8559 2.0330 2.8658 3.5067 4.1463 4.4546 4.4989 3.5032 1.6563 1.4484 5.2956 1.0989 7.5205 2.1356 3.7981 2.2362 1.3327 1.9946 1.7230 1.6106 1.5779 7.6271 4.3158 4.1056 1.7106 3.4104 1.0750 2.0037 1.3186 4.6455 5.0467 12.0222 9.4543 1.0319 1.1081 1.1084 1.1026 1.0898 1.0648 1.0642 0.0059 0.0291 0.0451 0.0407 0.0594 0.0185 0.1952 0.1447 0.2872 0.3285 0.4212 0.8913 0.3955 0.4382 0.6335 0.4579 0.6713 0.9331 1.1551 1.3579 1.3807 1.1827 0.5887 0.6734 2.6244 0.5858 4.8006 1.5013 2.6835 1.6297 1.0740 1.6615 1.5266 1.4532 1.4694 8.4819 5.1067 5.0357 2.1598 4.3444 1.4254 2.6701 1.8107 6.5553 8.0446 22.5589 18.1575 5.9129 6.7758 6.8571 7.2020 7.7012 8.8283 9.0623 1.9067 1.5061 0.9454 0.3582 3.2363 0.9397 5.8181 3.8728 4.0365 12.1339 37.5719 18.8269 13.6097 5.9879 1.7157 126.5120 145.8968 140.5265 27.8293 50.9503 30.3677 26.9385 144.2314 17.2004 26.0996 97.2567 74.4712 2.1619 170.0880 18.2779 1.6542 482.0134 59.3205 147.0945 51.5423 9.7809 69.0582 46.9961 6.9001 10.0514 22.2311 18.5073 16.9851 82.7095 16.2398 314.3489 318.2212 3.8696 0.0589 1.0129 19.0306 565.4051 188.1441 131.7454 0.17 0.08 -0.03 0.35 0.15 -0.05 -0.01 -0.01 -0.01 0.07 0.04 -0.00 -0.16 -0.07 0.03 -0.19 -0.09 0.03 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AuxInfo=1/0/N:9,1,3,17,13,7,6,5,4,19,18,15,14/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1/rA:20nC3HC3NN2NB4HCHHHC3OOHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7s13;s13;s15;s7;s17;s17;s19;/rC:2.5979,1.6949,1.1915;2.5111,2.225,2.1265;3.1507,.4742,.8763;2.1154,2.1996,.0289;2.3247,1.3993,-.9875;2.9396,.3787,-.4639;3.8685,-.6852,1.6691;3.2395,-.4302,-1.0206;1.4073,3.462,-.1778;1.3314,3.6258,-1.2502;.4144,3.39,.2653;1.9762,4.2642,.2896;4.4312,-.5073,3.0733;3.2754,-.9822,3.2001;5.2772,-.2046,3.9868;4.9318,-.4098,4.8746;4.2259,-1.9936,.8042;4.107,-2.0371,-.4118;4.6787,-3.0223,1.512;4.8635,-3.7598,.9083; Gaussian 16 GINC-IRENE3239 ZOUBRITL MeQHBFA-H+ ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(maxstep=10,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.8822 AuxInfo=1/0/N:9,1,3,17,13,7,6,5,4,19,18,15,14/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1/rA:20nC3HC3NN2NB4HCHHHC3OOHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7s13;s13;s15;s7;s17;s17;s19;/rC:2.5979,1.6949,1.1915;2.5111,2.225,2.1265;3.1507,.4742,.8763;2.1154,2.1996,.0289;2.3247,1.3993,-.9875;2.9396,.3787,-.4639;3.8685,-.6852,1.6691;3.2395,-.4302,-1.0206;1.4073,3.462,-.1778;1.3314,3.6258,-1.2502;.4144,3.39,.2653;1.9762,4.2642,.2896;4.4312,-.5073,3.0733;3.2754,-.9822,3.2001;5.2772,-.2046,3.9868;4.9318,-.4098,4.8746;4.2259,-1.9936,.8042;4.107,-2.0371,-.4118;4.6787,-3.0223,1.512;4.8635,-3.7598,.9083; nprocshared=64 mem=60GB oldchk=MeQHBFA-H+_rough.chk chk=MeQHBFA-H+.chk # opt=(maxstep=10,ReadFC) freq wb97xd/genecp scrf=(solvent=toluene,pcm 1/6=300,8=10,10=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 6/28=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=2,14=-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=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 MeQHBFA-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBFA-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00309 0.00504 0.00661 0.01110 0.01152 0.01267 0.01874 0.02094 0.02904 0.03319 0.05148 0.05307 0.05947 0.06102 0.06213 0.06734 0.09815 0.10082 0.10663 0.10888 0.12966 0.13838 0.14602 0.15387 0.16070 0.16482 0.18701 0.20363 0.21802 0.23104 0.24587 0.26575 0.28181 0.28952 0.34671 0.35560 0.35859 0.36230 0.36561 0.38698 0.40102 0.42729 0.43772 0.46150 0.50689 0.50906 0.51448 0.52822 0.58473 0.59450 0.61869 0.75207 0.86899 -1.74829822e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.03622 2.59746 2.55977 2.56898 2.97323 2.46840 2.76415 2.45305 1.93293 2.87039 3.03474 2.05339 2.05698 2.05546 2.35617 2.41627 1.83747 2.29780 2.50839 1.83017 2.29748 2.13410 1.85160 1.79840 2.35770 2.12699 1.95907 2.23335 2.09058 1.82082 1.99488 2.16443 2.12374 2.13950 2.02539 2.10824 1.87806 1.90297 1.89839 1.92501 1.92684 1.93143 1.31327 2.71717 2.25271 1.94726 2.13560 2.00625 2.14127 1.91002 3.13945 0.01284 0.00179 -3.12482 3.14061 -0.02254 -0.00446 3.11558 0.00137 3.12530 3.13051 -0.02875 -0.21220 3.08035 2.94658 -0.04405 0.00516 -3.11686 2.95257 -1.24268 0.86501 -0.21200 1.87593 -2.29956 -0.00401 -3.12839 1.63581 -1.51785 -1.66373 1.46580 0.16652 -2.98683 -2.82702 0.30282 -3.09581 0.03074 3.13282 -0.02057 -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 -0.00001 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 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00008 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00008 -0.00001 0.00005 0.00000 0.00006 0.00002 -0.00009 0.00008 -0.00004 0.00043 0.00035 0.00035 0.00027 0.00001 -0.00005 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00009 -0.00004 -0.00007 0.00005 0.00002 0.00011 0.00011 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00015 0.00014 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00005 -0.00006 0.00003 -0.00008 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 0.00014 -0.00006 0.00014 -0.00005 0.00006 -0.00011 -0.00011 -0.00012 -0.00023 -0.00023 -0.00024 0.00004 0.00006 0.00011 0.00014 -0.00009 -0.00006 -0.00011 -0.00013 0.00009 0.00007 -0.00004 -0.00000 0.00004 0.00003 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 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00008 -0.00002 -0.00008 0.00004 -0.00001 0.00003 -0.00002 -0.00000 -0.00014 0.00005 -0.00008 0.00036 0.00048 0.00029 0.00041 -0.00004 0.00001 -0.00016 -0.00017 -0.00016 -0.00022 -0.00022 -0.00022 0.00002 0.00015 0.00008 0.00008 -0.00005 -0.00005 -0.00000 -0.00002 0.00012 0.00010 -0.00001 -0.00001 0.00003 0.00001 2.03622 2.59746 2.55977 2.56898 2.97324 2.46840 2.76415 2.45305 1.93292 2.87038 3.03473 2.05339 2.05698 2.05546 2.35618 2.41627 1.83747 2.29780 2.50840 1.83017 2.29745 2.13413 1.85160 1.79840 2.35768 2.12702 1.95906 2.23336 2.09057 1.82082 1.99488 2.16444 2.12373 2.13949 2.02540 2.10823 1.87806 1.90297 1.89839 1.92501 1.92684 1.93143 1.31321 2.71722 2.25272 1.94727 2.13560 2.00626 2.14127 1.91002 3.13942 0.01275 0.00177 -3.12490 3.14064 -0.02255 -0.00443 3.11556 0.00137 3.12517 3.13056 -0.02883 -0.21183 3.08084 2.94687 -0.04364 0.00512 -3.11685 2.95241 -1.24285 0.86485 -0.21222 1.87571 -2.29978 -0.00398 -3.12824 1.63589 -1.51777 -1.66377 1.46575 0.16652 -2.98684 -2.82690 0.30292 -3.09583 0.03073 3.13284 -0.02056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001038 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.464284e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0775 1.3745 1.3546 1.3594 1.5734 1.3062 1.4627 1.2981 1.0229 1.5189 1.6059 1.0866 1.0885 1.0877 1.2468 1.2786 0.9723 1.2159 1.3274 0.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.6358 122.2751 106.0888 103.0407 135.0863 121.8677 112.2462 127.9613 119.7812 104.3253 114.2981 124.0126 121.6814 122.5846 116.0461 120.7934 107.6049 109.0321 108.7699 110.295 110.3996 110.6627 75.245 155.6822 129.0706 111.5696 122.361 114.9498 122.6856 109.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 179.8769 0.7354 0.1023 -179.0392 179.9434 -1.2914 -0.2558 178.5094 0.0788 179.0667 179.3651 -1.647 -12.158 176.4913 168.8268 -2.5239 0.2954 -178.5829 169.1698 -71.2001 49.5615 -12.147 107.4831 -131.7554 -0.2296 -179.2437 93.7251 -86.9665 -95.3245 83.984 9.5408 -171.1325 -161.9764 17.3503 -177.3771 1.7615 179.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 1 No pseudopotential on this center. 20 20 20 1.00e+00 60 F 0.000000 1.078311 0.000000 1.376643 2.244456 0.000000 1.356135 2.134718 2.183326 0.000000 2.215880 3.227004 2.238725 1.310488 0.000000 2.142337 3.209790 1.360054 2.058629 1.301549 0.000000 2.739995 3.243656 1.577342 3.753091 3.712980 2.558191 0.000000 3.133806 4.181437 2.103257 3.046393 2.045699 1.026638 2.773980 0.000000 2.532746 2.838628 3.616250 1.462089 2.398310 3.454941 5.164055 4.383589 0.000000 3.360677 3.841305 4.214801 2.069993 2.452153 3.707927 5.791733 4.488278 1.087508 0.000000 2.915235 3.035935 4.045043 2.089558 3.030122 3.997060 5.523440 4.922193 1.089691 1.786984 0.000000 2.793059 2.796164 4.010975 2.085672 3.155963 4.073491 5.475457 5.034824 1.088864 1.787213 1.790017 0.000000 3.428136 3.471205 2.725778 4.686006 4.956081 3.939715 1.523141 4.264446 5.955554 6.736774 6.261654 6.045136 0.000000 3.414728 3.467436 2.745290 4.639565 4.910323 3.922922 1.668483 4.256713 5.886430 6.694599 5.992794 6.138701 1.256042 0.000000 4.312851 4.124985 3.828595 5.607336 6.002814 5.060949 2.754484 5.410802 6.764869 7.593917 7.100503 6.673557 1.281362 2.287155 0.000000 4.841730 4.511600 4.465469 6.182390 6.665920 5.752400 3.388473 6.133294 7.275925 8.170813 7.489362 7.183618 1.872153 2.423976 0.974472 0.000000 4.050390 4.741943 2.692817 4.757959 4.282133 2.981648 1.608644 2.597505 6.218681 6.646553 6.618211 6.669801 2.720272 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5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 O 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 O 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 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88458 0.19118 0.22658 0.22177 0.76095 0.47584 0.51663 0.49826 0.47584 0.27143 0.18686 0.16743 0.02158 0.00215 -0.01551 0.06295 0.01680 0.01399 0.02325 0.01065 0.00799 0.26542 0.47298 -0.01140 -0.07851 0.00541 0.00697 0.01384 1.10449 0.88458 0.19274 0.23521 0.20302 0.76378 0.48248 0.54231 0.48036 0.48741 0.29825 0.21391 0.12622 0.41701 0.03570 -0.18386 0.02864 0.02528 0.01473 0.01409 0.01055 0.00973 1.09541 0.89596 0.27293 0.26321 0.25054 0.87489 0.62479 0.60707 0.58116 0.60475 0.46365 0.34261 0.26833 -0.20077 -0.04793 -0.05065 -0.07664 0.01198 0.01130 0.01669 0.00772 0.00718 1.09592 0.89537 0.22928 0.21278 0.29238 0.93819 0.53592 0.51029 0.65243 0.82597 0.32676 0.15773 0.25058 -0.48026 0.02069 0.07186 0.06033 0.01164 0.01060 0.01951 0.00959 0.01011 1.09535 0.89585 0.26745 0.26209 0.26600 0.87049 0.61700 0.60416 0.60962 0.62602 0.43866 0.32205 0.30512 -0.05165 -0.00120 0.24059 0.01376 0.00979 0.00833 0.01409 0.00776 0.00686 1.13229 0.85450 0.13208 0.18602 0.15543 0.64325 0.32512 0.42285 0.34283 0.13373 0.05460 0.00901 -0.09946 0.00836 -0.02165 -0.02940 -0.05463 0.02896 0.04231 0.04880 0.01530 0.01522 0.24922 0.36328 -0.10030 -0.01830 0.01015 0.02162 0.01063 1.10436 0.88489 0.21928 0.18058 0.23866 0.74318 0.52974 0.45445 0.56341 0.50804 0.28400 0.14702 0.34828 0.10129 0.00233 -0.00751 0.00006 0.01275 0.00653 0.00574 0.01326 0.01692 0.26796 0.46506 0.00401 -0.00069 0.00452 0.00364 0.01418 0.26881 0.46653 0.00395 -0.00791 0.01255 0.00317 0.00651 0.26900 0.46969 0.02213 -0.00394 0.00660 0.00936 0.00640 1.10481 0.88423 0.21088 0.14339 0.25648 0.78777 0.45910 0.36518 0.56163 0.54847 0.01641 0.17929 0.18991 0.18946 0.03437 0.06287 0.03408 0.03729 0.05770 0.02418 0.04065 0.04014 1.08464 0.90858 0.31037 0.31488 0.32663 1.02184 0.65368 0.66496 0.69116 0.88226 0.33504 0.50249 0.51168 -0.05012 -0.02148 -0.00468 0.00417 0.00291 0.00360 0.00109 0.00493 0.00491 1.08450 0.90871 0.34341 0.35118 0.27891 1.00139 0.72428 0.73792 0.62118 0.80610 0.47449 0.56660 0.32549 -0.10525 -0.00682 -0.02192 -0.03424 0.00249 0.00612 0.00172 0.00283 0.00284 0.25505 0.34324 0.00350 -0.01516 0.01637 0.01684 0.03088 1.10490 0.88456 0.14738 0.21060 0.24137 0.79200 0.38416 0.50756 0.50232 0.42440 0.23048 0.18000 0.06512 0.15807 0.06122 0.04510 0.03575 0.03780 0.04412 0.07603 0.01520 0.01621 1.08455 0.90867 0.29623 0.36429 0.30467 1.00279 0.62855 0.74699 0.64319 0.88602 0.53133 0.61217 0.32041 -0.05366 0.00025 0.01851 -0.01482 0.00762 0.00455 0.00352 0.00007 0.00009 1.08450 0.90875 0.34802 0.28307 0.34173 1.00119 0.73119 0.62563 0.72248 0.79935 0.57850 0.35260 0.49142 -0.10913 0.01251 -0.01608 -0.01564 0.00193 0.00224 0.00684 0.00154 0.00121 0.26026 0.34515 0.00124 -0.01581 0.01766 0.02539 0.01980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C O O H C O O H -0.125623 0.325282 -0.386592 0.175788 0.342346 -0.428193 0.654455 0.463698 -0.357270 0.241308 0.246395 0.220778 -0.228292 -0.153534 -0.071927 0.349279 -0.164375 -0.295984 -0.153853 0.346314 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.507518 -0.495536 -0.481698 -0.452912 -0.435255 -0.068105 -0.055114 -0.037081 -0.006855 0.004967 1.706387 1.721962 2.362232 1.769456 2.320252 1.922246 1.824220 2.042708 0.234636 0.392862 6.822744375941D+02 14.6337 5.5253 7.7312 17.4484 -18.5280 -37.4118 -39.5298 0.6087 34.4052 0.5835 13.2952 -5.5886 -7.7066 0.6087 34.4052 0.5835 -521.0923 25.2076 -66.4222 -152.5272 -46.9364 73.5322 -92.5181 -0.0939 -62.9513 -11.1832 -4713.3069 -1004.9139 -680.7925 20.5698 -372.5159 216.9775 167.1740 -218.6761 159.0430 -839.4298 -504.0164 -514.4556 -30.9201 -274.7524 90.6423 0 -684.5286681 6.463E-9 1.798E-5 9.8846367,-4.1549697,-5.729667,0.45253,25.5794038,0.4338398 C01 [X(C5H7B1N3O4)] -0.6802491 2.1340896 0.9483143 0.000005863 0.000004289 0.000004833 0.000002040 -0.000005341 0.000007796 0.000001775 0.000001208 -0.000000353 0.000023961 0.000016766 0.000001375 0.000019690 0.000018021 -0.000000785 0.000014075 0.000014166 -0.000002197 -0.000015500 -0.000011500 0.000003733 0.000011828 0.000011376 -0.000006829 0.000031337 0.000020226 0.000004972 0.000040565 0.000027783 0.000005664 0.000025148 0.000022859 -0.000003959 0.000030933 0.000012694 0.000016138 -0.000023341 -0.000021064 0.000002465 -0.000029188 -0.000016048 -0.000014728 -0.000029387 -0.000033351 0.000013588 -0.000039912 -0.000038318 0.000009947 -0.000015096 -0.000004582 -0.000004853 -0.000000831 0.000004663 -0.000011643 -0.000027343 -0.000013078 -0.000010353 -0.000026616 -0.000010769 -0.000014812 176.8822 AuxInfo=1/0/N:9,1,3,17,13,7,6,5,4,19,18,15,14/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1/rA:20nC3HC3NN2NB4HCHHHC3OOHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7s13;s13;s15;s7;s17;s17;s19;/rC:2.6263,1.6878,1.1812;2.5709,2.2162,2.1186;3.1584,.4637,.853;2.1183,2.1964,.0331;2.2939,1.3947,-.9831;2.9102,.3688,-.4802;3.8828,-.6854,1.6469;3.1905,-.4264,-1.0592;1.4148,3.4649,-.1553;1.3241,3.6347,-1.2247;.429,3.3951,.3008;1.9962,4.2595,.3068;4.3895,-.5046,3.0674;3.2487,-.9908,3.1967;5.2326,-.1759,3.9708;4.8977,-.375,4.8617;4.254,-2.0002,.8028;4.1507,-2.047,-.4079;4.6939,-3.0234,1.5248;4.8852,-3.7716,.9403; Gaussian 16 GINC-IRENE3239 ZOUBRITL MeQHBFA-H+ ES64L-G16RevC.01 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 0 176.8822 AuxInfo=1/0/N:9,1,3,17,13,7,6,5,4,19,18,15,14/CRV:2.3,3.3,4.3,5.3,6.4,8.2,11.1/rA:20nC3HC3NN2NB4HCHHHC3OOHC3O1OH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s7s13;s13;s15;s7;s17;s17;s19;/rC:2.6263,1.6878,1.1812;2.5709,2.2162,2.1186;3.1584,.4637,.853;2.1183,2.1964,.0331;2.2939,1.3947,-.9831;2.9102,.3688,-.4802;3.8828,-.6854,1.6469;3.1905,-.4264,-1.0592;1.4148,3.4649,-.1553;1.3241,3.6347,-1.2247;.429,3.3951,.3008;1.9962,4.2595,.3068;4.3895,-.5046,3.0674;3.2487,-.9908,3.1967;5.2326,-.1759,3.9708;4.8977,-.375,4.8617;4.254,-2.0002,.8028;4.1507,-2.047,-.4079;4.6939,-3.0234,1.5248;4.8852,-3.7716,.9403; MeQHBFA-H+ 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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0775 1.3745 1.3546 1.3594 1.5734 1.3062 1.4627 1.2981 1.0229 1.5189 1.6059 1.0866 1.0885 1.0877 1.2468 1.2786 0.9723 1.2159 1.3274 0.9685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.6358 122.2751 106.0888 103.0407 135.0863 121.8677 112.2462 127.9613 119.7812 104.3253 114.2981 124.0126 121.6814 122.5846 116.0461 120.7934 107.6049 109.0321 108.7699 110.295 110.3996 110.6627 75.245 155.6822 129.0706 111.5696 122.361 114.9498 122.6856 109.4362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 18 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 20 179.8769 0.7354 0.1023 -179.0392 179.9434 -1.2914 -0.2558 178.5094 0.0788 179.0667 179.3651 -1.647 -12.158 176.4913 168.8268 -2.5239 0.2954 -178.5829 169.1698 -71.2001 49.5615 -12.147 107.4831 -131.7554 -0.2296 -179.2437 93.7251 -86.9665 -95.3245 83.984 9.5408 -171.1325 -161.9764 17.3503 -177.3771 1.7615 179.4971 -1.1786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00271 0.00578 0.00698 0.01015 0.01238 0.01249 0.01875 0.01922 0.02771 0.03174 0.05154 0.05243 0.05837 0.06049 0.06147 0.06701 0.09787 0.10042 0.10890 0.11066 0.12693 0.13638 0.14541 0.15303 0.16037 0.16190 0.18540 0.20280 0.21240 0.22816 0.24351 0.26133 0.27695 0.28785 0.33917 0.35313 0.35689 0.35954 0.36085 0.37931 0.39511 0.41766 0.42457 0.44444 0.49184 0.50072 0.50525 0.52142 0.52612 0.57042 0.60956 0.74990 0.84919 Angle between quadratic step and forces= 61.82 degrees. 1 2 0.00019972 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 2.03622 2.59746 2.55977 2.56898 2.97323 2.46840 2.76415 2.45305 1.93293 2.87039 3.03474 2.05339 2.05698 2.05546 2.35617 2.41627 1.83747 2.29780 2.50839 1.83017 2.29748 2.13410 1.85160 1.79840 2.35770 2.12699 1.95907 2.23335 2.09058 1.82082 1.99488 2.16443 2.12374 2.13950 2.02539 2.10824 1.87806 1.90297 1.89839 1.92501 1.92684 1.93143 1.31327 2.71717 2.25271 1.94726 2.13560 2.00625 2.14127 1.91002 3.13945 0.01284 0.00179 -3.12482 3.14061 -0.02254 -0.00446 3.11558 0.00137 3.12530 3.13051 -0.02875 -0.21220 3.08035 2.94658 -0.04405 0.00516 -3.11686 2.95257 -1.24268 0.86501 -0.21200 1.87593 -2.29956 -0.00401 -3.12839 1.63581 -1.51785 -1.66373 1.46580 0.16652 -2.98683 -2.82702 0.30282 -3.09581 0.03074 3.13282 -0.02057 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 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 -0.00006 0.00006 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00007 -0.00002 -0.00006 0.00003 -0.00000 0.00003 -0.00001 -0.00000 -0.00011 0.00004 -0.00007 0.00027 0.00038 0.00021 0.00032 -0.00003 0.00000 -0.00013 -0.00013 -0.00013 -0.00016 -0.00017 -0.00016 0.00002 0.00012 0.00007 0.00008 -0.00004 -0.00004 0.00005 0.00003 0.00015 0.00014 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 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 -0.00006 0.00006 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00007 -0.00002 -0.00006 0.00003 -0.00000 0.00003 -0.00001 -0.00000 -0.00011 0.00004 -0.00007 0.00027 0.00038 0.00021 0.00032 -0.00003 0.00000 -0.00013 -0.00013 -0.00013 -0.00016 -0.00017 -0.00016 0.00002 0.00012 0.00007 0.00008 -0.00004 -0.00004 0.00005 0.00003 0.00015 0.00014 -0.00001 -0.00000 0.00002 0.00001 2.03622 2.59746 2.55977 2.56898 2.97324 2.46840 2.76415 2.45306 1.93293 2.87038 3.03473 2.05339 2.05698 2.05546 2.35618 2.41627 1.83747 2.29780 2.50840 1.83017 2.29746 2.13412 1.85160 1.79840 2.35768 2.12701 1.95907 2.23335 2.09057 1.82082 1.99488 2.16444 2.12373 2.13949 2.02539 2.10824 1.87806 1.90297 1.89839 1.92501 1.92684 1.93143 1.31321 2.71722 2.25272 1.94727 2.13560 2.00625 2.14127 1.91002 3.13943 0.01277 0.00177 -3.12489 3.14064 -0.02254 -0.00444 3.11557 0.00137 3.12519 3.13055 -0.02881 -0.21193 3.08073 2.94679 -0.04373 0.00513 -3.11686 2.95244 -1.24281 0.86488 -0.21217 1.87577 -2.29973 -0.00399 -3.12827 1.63588 -1.51778 -1.66377 1.46576 0.16656 -2.98679 -2.82687 0.30296 -3.09582 0.03074 3.13284 -0.02057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000796 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.851529e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 15 17 17 19 2 3 4 6 7 5 9 6 8 13 17 10 11 12 14 15 16 18 19 20 1.0775 1.3745 1.3546 1.3594 1.5734 1.3062 1.4627 1.2981 1.0229 1.5189 1.6059 1.0866 1.0885 1.0877 1.2468 1.2786 0.9723 1.2159 1.3274 0.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 14 13 7 7 18 17 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 15 17 17 17 19 3 4 4 6 7 7 5 9 9 6 5 8 8 13 17 17 10 11 12 11 12 12 14 15 15 16 18 19 19 20 131.6358 122.2751 106.0888 103.0407 135.0863 121.8677 112.2462 127.9613 119.7812 104.3253 114.2981 124.0126 121.6814 122.5846 116.0461 120.7934 107.6049 109.0321 108.7699 110.295 110.3996 110.6627 75.245 155.6822 129.0706 111.5696 122.361 114.9498 122.6856 109.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 17 17 3 3 13 13 7 14 7 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 13 13 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 17 17 17 17 15 15 19 6 7 6 7 5 9 5 9 5 8 5 8 13 17 13 17 6 6 10 11 12 10 11 12 3 8 14 15 14 15 18 19 18 19 16 16 20 179.8769 0.7354 0.1023 -179.0392 179.9434 -1.2914 -0.2558 178.5094 0.0788 179.0667 179.3651 -1.647 -12.158 176.4913 168.8268 -2.5239 0.2954 -178.5829 169.1698 -71.2001 49.5615 -12.147 107.4831 -131.7554 -0.2296 -179.2437 93.7251 -86.9665 -95.3245 83.984 9.5408 -171.1325 -161.9764 17.3503 -177.3771 1.7615 179.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077520 0.000000 1.374515 2.240170 0.000000 1.354573 2.134175 2.180851 0.000000 2.209254 3.220649 2.232810 1.306220 0.000000 2.140243 3.206558 1.359444 2.056781 1.298100 0.000000 2.725396 3.219181 1.573368 3.744642 3.710583 2.565558 0.000000 3.131746 4.179269 2.109496 3.036705 2.031253 1.022860 2.805285 0.000000 2.532198 2.840158 3.614396 1.462725 2.396616 3.453566 5.154010 4.371740 0.000000 3.357783 3.839877 4.211513 2.069231 2.452864 3.706180 5.784161 4.472500 1.086609 0.000000 2.918648 3.046638 4.043284 2.088738 3.021350 3.990622 5.512889 4.907161 1.088506 1.784957 0.000000 2.788444 2.790738 4.007178 2.084833 3.155936 4.073373 5.459635 5.024975 1.087701 1.785428 1.789833 0.000000 3.387209 3.407414 2.712337 4.654079 4.940196 3.941684 1.518945 4.298006 5.915358 6.704691 6.208689 6.003827 0.000000 3.409415 3.450550 2.759753 4.630715 4.906357 3.934751 1.702087 4.293527 5.869530 6.681868 5.964281 6.122557 1.246831 0.000000 4.248302 4.029621 3.798963 5.552668 5.970277 5.049955 2.735292 5.434535 6.697470 7.535988 7.021133 6.600984 1.278636 2.280160 0.000000 4.791695 4.433179 4.449512 6.136147 6.638782 5.747999 3.385416 6.162343 7.214278 8.117457 7.415196 7.116542 1.869359 2.422961 0.972346 0.000000 4.048902 4.726758 2.696919 4.771167 4.307672 3.010622 1.605917 2.659820 6.232591 6.666802 6.632640 6.672876 2.717303 2.785712 3.784442 4.419321 0.000000 4.335613 5.201342 2.979586 4.725537 3.952643 2.716644 2.479489 1.993093 6.158660 6.398277 6.631003 6.702576 3.809675 3.862883 4.883053 5.578698 1.215943 0.000000 5.156445 5.684554 3.869005 6.008742 5.618646 4.325397 2.477761 3.960027 7.461455 7.952733 7.802951 7.861485 2.969358 3.002616 3.792310 4.265070 1.327385 2.232422 0.000000 5.913209 6.526788 4.574646 6.640429 6.091374 4.802270 3.320985 4.249768 8.100041 8.498355 8.463413 8.558459 3.929875 3.937316 4.715269 5.187922 1.885596 2.309012 0.968486 0.000000 1.3236340 0.5272109 0.3962063 1 -684.528668077 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3260271297. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.15D-14 1.59D-09 XBig12= 5.26D+01 3.17D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.15D-14 1.59D-09 XBig12= 1.17D+01 5.82D-01. 60 vectors produced by pass 2 Test12= 2.15D-14 1.59D-09 XBig12= 2.10D-01 4.84D-02. 60 vectors produced by pass 3 Test12= 2.15D-14 1.59D-09 XBig12= 3.50D-03 7.24D-03. 60 vectors produced by pass 4 Test12= 2.15D-14 1.59D-09 XBig12= 3.39D-05 7.61D-04. 60 vectors produced by pass 5 Test12= 2.15D-14 1.59D-09 XBig12= 2.39D-07 5.40D-05. 60 vectors produced by pass 6 Test12= 2.15D-14 1.59D-09 XBig12= 1.57D-09 4.32D-06. 30 vectors produced by pass 7 Test12= 2.15D-14 1.59D-09 XBig12= 9.91D-12 2.76D-07. 3 vectors produced by pass 8 Test12= 2.15D-14 1.59D-09 XBig12= 5.67D-14 2.74D-08. 2 vectors produced by pass 9 Test12= 2.15D-14 1.59D-09 XBig12= 3.37D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.93D-15 Solved reduced A of dimension 455 with 63 vectors. Isotropic polarizability for W= 0.000000 108.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.507518 -0.495536 -0.481698 -0.452912 -0.435255 -0.068105 -0.055114 -0.037081 -0.006855 0.004967 1.706387 1.721962 2.362233 1.769456 2.320252 1.922244 1.824222 2.042708 0.234636 0.392862 6.822744367012D+02 PT26243.500S 2021-03-10T18:04:43.000 -14.63697 -14.62531 -10.52116 -10.48193 -10.44040 -10.42938 -10.41041 -6.97739 -1.35981 -1.34893 -1.28856 -1.27451 -1.19716 -1.16214 -1.04467 -0.95886 -0.87306 -0.85487 -0.82799 -0.82395 -0.78044 -0.74410 -0.71445 -0.70922 -0.68342 -0.67981 -0.66377 -0.64946 -0.63994 -0.61637 -0.60813 -0.60632 -0.58394 -0.56949 -0.54789 -0.53752 -0.52246 -0.50752 -0.49554 -0.48170 -0.45291 -0.43526 -0.06811 -0.05511 -0.03708 -0.00686 0.00497 0.00678 0.01321 0.02366 0.02580 0.02859 0.04028 0.04852 0.05149 0.06110 0.06918 0.07514 0.08087 0.09264 0.09890 0.10274 0.10563 0.10696 0.11018 0.11397 0.12067 0.12308 0.13106 0.13163 0.13769 0.14395 0.14986 0.15336 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 6 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 7 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 O 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 O 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 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 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 O 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 O 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 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88458 0.19118 0.22658 0.22177 0.76095 0.47584 0.51663 0.49826 0.47584 0.27143 0.18686 0.16743 0.02158 0.00215 -0.01551 0.06295 0.01680 0.01399 0.02325 0.01065 0.00799 0.26542 0.47298 -0.01140 -0.07851 0.00541 0.00697 0.01384 1.10449 0.88458 0.19274 0.23521 0.20302 0.76378 0.48248 0.54231 0.48036 0.48741 0.29825 0.21391 0.12622 0.41701 0.03570 -0.18386 0.02864 0.02528 0.01473 0.01409 0.01055 0.00973 1.09541 0.89596 0.27293 0.26321 0.25054 0.87489 0.62479 0.60707 0.58116 0.60475 0.46365 0.34261 0.26833 -0.20077 -0.04793 -0.05065 -0.07664 0.01198 0.01130 0.01669 0.00772 0.00718 1.09592 0.89537 0.22928 0.21278 0.29238 0.93819 0.53592 0.51029 0.65243 0.82597 0.32676 0.15773 0.25058 -0.48026 0.02069 0.07186 0.06033 0.01164 0.01060 0.01951 0.00959 0.01011 1.09535 0.89585 0.26745 0.26209 0.26600 0.87049 0.61700 0.60416 0.60962 0.62602 0.43866 0.32205 0.30512 -0.05165 -0.00120 0.24059 0.01376 0.00979 0.00833 0.01409 0.00776 0.00686 1.13229 0.85450 0.13208 0.18602 0.15543 0.64325 0.32512 0.42285 0.34283 0.13373 0.05460 0.00901 -0.09946 0.00836 -0.02165 -0.02940 -0.05463 0.02896 0.04231 0.04880 0.01530 0.01522 0.24922 0.36328 -0.10030 -0.01830 0.01015 0.02162 0.01063 1.10436 0.88489 0.21928 0.18058 0.23866 0.74318 0.52974 0.45445 0.56341 0.50804 0.28400 0.14702 0.34828 0.10129 0.00233 -0.00751 0.00006 0.01275 0.00653 0.00574 0.01326 0.01692 0.26796 0.46506 0.00401 -0.00069 0.00452 0.00364 0.01418 0.26881 0.46653 0.00395 -0.00791 0.01255 0.00317 0.00651 0.26900 0.46969 0.02213 -0.00394 0.00660 0.00936 0.00640 1.10481 0.88423 0.21088 0.14339 0.25648 0.78777 0.45910 0.36518 0.56163 0.54847 0.01641 0.17929 0.18991 0.18946 0.03437 0.06287 0.03408 0.03729 0.05770 0.02418 0.04065 0.04014 1.08464 0.90858 0.31037 0.31488 0.32663 1.02184 0.65368 0.66496 0.69116 0.88226 0.33504 0.50249 0.51168 -0.05012 -0.02148 -0.00468 0.00417 0.00291 0.00360 0.00109 0.00493 0.00491 1.08450 0.90871 0.34341 0.35118 0.27891 1.00139 0.72428 0.73792 0.62118 0.80610 0.47449 0.56660 0.32549 -0.10525 -0.00682 -0.02192 -0.03424 0.00249 0.00612 0.00172 0.00283 0.00284 0.25505 0.34324 0.00350 -0.01516 0.01637 0.01684 0.03088 1.10490 0.88456 0.14738 0.21060 0.24137 0.79200 0.38416 0.50756 0.50232 0.42440 0.23048 0.18000 0.06512 0.15807 0.06122 0.04510 0.03575 0.03780 0.04412 0.07603 0.01520 0.01621 1.08455 0.90867 0.29623 0.36429 0.30467 1.00279 0.62855 0.74699 0.64319 0.88602 0.53133 0.61217 0.32041 -0.05366 0.00025 0.01851 -0.01482 0.00762 0.00455 0.00352 0.00007 0.00009 1.08450 0.90875 0.34802 0.28307 0.34173 1.00119 0.73119 0.62563 0.72248 0.79935 0.57850 0.35260 0.49142 -0.10913 0.01251 -0.01608 -0.01564 0.00193 0.00224 0.00684 0.00154 0.00121 0.26026 0.34515 0.00124 -0.01581 0.01766 0.02539 0.01980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C N N N B H C H H H C O O H C O O H -0.125623 0.325282 -0.386592 0.175788 0.342347 -0.428194 0.654455 0.463698 -0.357270 0.241308 0.246395 0.220778 -0.228291 -0.153535 -0.071927 0.349279 -0.164376 -0.295983 -0.153852 0.346314 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 15 17 18 19 C C N N N B C C O O C O O 0.199658 -0.386592 0.175788 0.342347 0.035504 0.654455 0.351211 -0.228291 -0.153535 0.277352 -0.164376 -0.295983 0.192461 1.00000 84.917 -21.745 114.359 16.065 -5.144 126.863 88.642 -11.637 104.629 10.420 -0.541 129.173 -20.6115 -10.7299 0.0009 0.0010 0.0013 27.0720 46.6026 80.6647 92.0492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.7714 78.8998 91.9271 103.2758 136.3282 162.1885 193.1456 220.8858 270.1060 277.2385 308.3553 366.2059 398.4264 430.6603 530.9826 598.6113 627.4881 669.7345 687.4831 713.7246 717.6545 753.0576 773.1798 891.2164 903.0536 914.9696 1028.9671 1085.9736 1093.2324 1106.7881 1164.9930 1190.5468 1224.4084 1235.3460 1251.7384 1366.0049 1395.0519 1422.7661 1452.2371 1457.4968 1493.5552 1496.4754 1516.6294 1543.2443 1638.3137 1759.4496 1775.2914 3099.7972 3196.5467 3214.9970 3296.2244 3490.7616 3734.4150 3787.7788 6.5709 6.6349 6.5159 5.0663 5.8175 1.1432 8.9981 5.8405 4.9838 5.9368 7.4215 8.8591 4.5497 3.8169 3.9073 1.6675 3.3175 3.5939 3.5492 6.3476 4.4313 3.3668 1.7787 1.3784 1.1213 5.8968 7.6494 2.5195 2.5967 2.6545 1.3372 2.0208 1.7879 1.6239 1.5975 7.3265 4.0260 3.8888 2.3987 2.1043 1.0719 1.9848 1.3009 4.6450 4.8475 12.2422 9.3671 1.0319 1.1075 1.1081 1.1039 1.0886 1.0647 1.0645 0.0078 0.0243 0.0324 0.0318 0.0637 0.0177 0.1978 0.1679 0.2142 0.2688 0.4158 0.7000 0.4255 0.4171 0.6491 0.3521 0.7696 0.9498 0.9883 1.9051 1.3447 1.1249 0.6265 0.6450 0.5388 2.9086 4.7718 1.7507 1.8285 1.9159 1.0693 1.6876 1.5792 1.4601 1.4747 8.0547 4.6164 4.6380 2.9806 2.6337 1.4088 2.6189 1.7630 6.5179 7.6659 22.3288 17.3939 5.8418 6.6675 6.7483 7.0665 7.8156 8.7481 8.9983 2.2897 1.8484 0.7027 0.8050 2.7414 0.7261 5.4125 23.1228 36.0345 2.8505 29.5323 17.2392 10.0506 8.1990 1.5208 118.9460 157.9612 127.7525 49.7526 23.3607 43.2737 28.2895 128.9884 6.0204 105.0171 41.8839 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