Gaussian 16 GINC-IRENE3263 ZOUBRITL MeQHBH2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=checkguess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 88.86319999999999 AuxInfo=1/0/N:8,1,3,7,6,5,4/CRV:2.3,3.3,5.2,6.2/rA:13nC3HC3NN2N2BCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6591,1.6607,1.147;2.7176,2.1879,2.0856;3.1481,.4242,.7522;2.0344,2.1604,.0777;2.114,1.292,-.9599;2.772,.265,-.5663;3.9431,-.6011,1.5534;1.3381,3.4242,-.0778;.9621,3.4644,-1.0978;.5047,3.4802,.6224;2.0251,4.253,.0925;4.2186,-.3658,2.6926;4.2845,-1.6247,1.0471; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBH2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBH2/Reactant/MeQHBH2.ch chk=MeQHBH2_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=1,18=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=1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBH2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBH2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00761 0.00953 0.01003 0.01756 0.05088 0.05530 0.05938 0.06040 0.06776 0.07661 0.08521 0.09942 0.12661 0.13339 0.14767 0.17708 0.18483 0.21030 0.24018 0.24520 0.27244 0.28846 0.34247 0.34556 0.34955 0.35683 0.37627 0.37953 0.42725 0.43867 0.54381 0.59900 -2.36291593e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03718 2.62191 2.52314 2.60854 2.88055 2.55947 2.74209 2.42273 2.25932 2.25279 2.05633 2.06072 2.05723 2.29830 2.14055 1.84433 1.85260 2.25844 2.17214 1.92518 2.26189 2.09530 1.88369 1.91897 2.08197 2.09772 2.10350 1.89154 1.92327 1.90271 1.91366 1.91474 1.91770 -3.13949 -0.00170 -0.00162 3.13617 3.14134 -0.04431 0.00304 3.10059 -0.00042 -3.13844 0.00024 3.14084 3.13740 -0.00518 -0.00339 -3.10577 2.57936 -1.60984 0.49609 -0.60997 1.48402 -2.69324 0.00227 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00053 0.00052 0.00054 0.00050 0.00048 0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00053 0.00052 0.00054 0.00050 0.00048 0.00050 -0.00000 2.03718 2.62191 2.52314 2.60854 2.88055 2.55948 2.74209 2.42273 2.25932 2.25279 2.05633 2.06072 2.05723 2.29829 2.14056 1.84433 1.85260 2.25844 2.17214 1.92518 2.26190 2.09529 1.88369 1.91897 2.08197 2.09771 2.10350 1.89151 1.92327 1.90273 1.91365 1.91474 1.91770 -3.13949 -0.00170 -0.00162 3.13617 3.14134 -0.04434 0.00305 3.10055 -0.00041 -3.13844 0.00023 3.14084 3.13740 -0.00519 -0.00339 -3.10574 2.57989 -1.60932 0.49662 -0.60947 1.48450 -2.69274 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000703 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.583462e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.078 1.3875 1.3352 1.3804 1.5243 1.3544 1.451 1.2821 1.1956 1.1921 1.0882 1.0905 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 131.6826 122.6445 105.6725 106.1462 129.3989 124.4546 110.3049 129.5969 120.0518 107.9274 109.9487 119.288 120.1902 120.5217 108.377 110.1951 109.0175 109.6444 109.7064 109.8759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 -179.8795 -0.0974 -0.0927 179.6894 179.9853 -2.5386 0.1744 177.6505 -0.0238 -179.8196 0.0136 179.9568 179.7597 -0.2971 -0.1943 -177.9476 147.7863 -92.2368 28.4236 -34.9485 85.0284 -154.3113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 9 1 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 1 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.078072 0.000000 1.387075 2.252456 0.000000 1.335386 2.121125 2.170172 0.000000 2.207260 3.231376 2.180328 1.355353 0.000000 2.212722 3.276087 1.380362 2.133331 1.281603 0.000000 2.632425 3.092422 1.524823 3.666944 3.639509 2.571947 0.000000 2.520930 2.848167 3.600741 1.451335 2.434443 3.503605 5.064592 0.000000 3.342441 3.852954 4.176595 2.057190 2.462754 3.714030 5.695893 1.087806 0.000000 2.868263 2.950931 4.042700 2.092537 3.143531 4.109874 5.417206 1.089976 1.780074 0.000000 2.869484 2.952446 4.044318 2.092738 3.143769 4.110485 5.419900 1.089933 1.780116 1.786013 0.000000 2.987924 3.023628 2.352651 4.241439 4.529695 3.620924 1.195406 5.507865 6.296175 5.733223 5.736317 0.000000 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0.46429 0.55322 0.48382 0.29375 0.16049 0.34180 0.11971 0.00921 0.01150 0.00023 0.01281 0.00557 0.00876 0.01549 0.01571 0.27002 0.46995 0.03263 0.00062 0.00451 0.00408 0.01340 0.27084 0.47578 0.02146 -0.01081 0.01272 0.00329 0.00586 0.27082 0.48078 0.04683 0.00138 0.00612 0.00869 0.00742 0.26249 0.56212 0.18570 -0.03041 0.00217 0.00277 0.00885 0.26237 0.55996 0.17086 0.02977 0.00148 0.00910 0.00357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H H H -0.259082 0.269689 -0.188387 0.213407 -0.122880 -0.071859 -0.021903 -0.391789 0.204777 0.220855 0.177964 0.006320 -0.037112 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.427535 -0.419667 -0.391457 -0.365509 -0.360457 -0.000477 0.037226 0.046333 0.057915 0.065680 1.043276 1.528311 1.648125 2.114896 1.321215 0.919639 0.141007 1.381869 0.143728 0.134802 3.057796826398D+02 -1.0243 5.3615 2.7881 6.1293 -46.5919 -25.5107 -43.7083 10.2836 5.4929 3.7382 -7.9883 13.0930 -5.1047 10.2836 5.4929 3.7382 -342.8436 -89.9866 -41.3502 -83.3843 -25.6127 -6.1526 -113.0934 -44.5733 -7.7914 11.0288 -1991.1933 -691.0963 -296.6636 -183.9286 -194.5555 -148.9239 20.3189 -193.3012 18.5729 -432.4366 -393.7259 -178.6673 37.0868 -43.5491 -61.5766 0 -306.9600397 7.44E-9 1.887E-6 -5.9390879,9.734288,-3.7952001,7.6455792,4.0838198,2.7792768 C01 [X(C3H6B1N3)] -0.402992 2.1093773 1.096914 -0.000000574 0.000000608 -0.000000192 -0.000000675 0.000000991 -0.000000359 -0.000000321 -0.000000485 0.000001927 0.000001892 0.000000132 -0.000000501 0.000000858 -0.000000755 -0.000000469 -0.000000175 -0.000001282 0.000002026 -0.000001925 0.000000626 0.000003240 0.000000754 -0.000000513 -0.000003220 0.000001867 -0.000001441 -0.000003403 0.000000875 0.000000775 -0.000003991 0.000001560 0.000000127 -0.000003445 -0.000002294 0.000001489 0.000003590 -0.000001841 -0.000000271 0.000004796 88.86319999999999 AuxInfo=1/0/N:8,1,3,7,6,5,4/CRV:2.3,3.3,5.2,6.2/rA:13nC3HC3NN2N2BCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.7364,1.699,1.1128;2.9216,2.289,1.9958;3.1268,.4144,.7628;2.0212,2.1524,.0805;1.9465,1.2101,-.8896;2.6001,.1814,-.4916;3.9667,-.5885,1.5453;1.329,3.4175,-.0805;1.3574,3.6926,-1.1329;.2928,3.3239,.2462;1.8365,4.1773,.5114;4.381,-.2876,2.6257;4.2052,-1.661,1.0826; Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 88.86319999999999 AuxInfo=1/0/N:8,1,3,7,6,5,4/CRV:2.3,3.3,5.2,6.2/rA:13nC3HC3NN2N2BCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6591,1.6607,1.147;2.7176,2.1879,2.0856;3.1481,.4242,.7522;2.0344,2.1604,.0777;2.114,1.292,-.9599;2.772,.265,-.5663;3.9431,-.6011,1.5534;1.3381,3.4242,-.0778;.9621,3.4644,-1.0978;.5047,3.4802,.6224;2.0251,4.253,.0925;4.2186,-.3658,2.6926;4.2845,-1.6247,1.0471; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBH2/Reactant/MeQHBH2.ch chk=MeQHBH2_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQHBH2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBH2_NBO.chk" Charge = 0 Multiplicity = 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 6 No pseudopotential on this center. 9 1 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 1 No pseudopotential on this center. 13 13 13 1.00e+00 60 F 0.000000 1.078072 0.000000 1.387075 2.252456 0.000000 1.335386 2.121125 2.170172 0.000000 2.207260 3.231376 2.180328 1.355353 0.000000 2.212722 3.276087 1.380362 2.133331 1.281603 0.000000 2.632425 3.092422 1.524823 3.666944 3.639509 2.571947 0.000000 2.520930 2.848167 3.600741 1.451335 2.434443 3.503605 5.064592 0.000000 3.342441 3.852954 4.176595 2.057190 2.462754 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88457 0.18578 0.23081 0.22105 0.76506 0.45699 0.52252 0.49236 0.47098 0.26618 0.19996 0.16901 0.18812 0.02157 0.03847 0.04581 0.01612 0.01380 0.02481 0.01374 0.00908 0.26837 0.48082 0.01873 -0.06152 0.00532 0.00683 0.01332 1.10445 0.88471 0.19943 0.22735 0.20746 0.75752 0.49590 0.52758 0.49427 0.47289 0.34132 0.21632 0.13583 0.03544 -0.00109 -0.08276 0.00854 0.02299 0.01508 0.01797 0.00810 0.00946 1.09539 0.89599 0.27865 0.25789 0.25267 0.87060 0.63265 0.59840 0.58641 0.60416 0.47092 0.34071 0.28570 -0.24343 -0.04858 -0.06679 -0.09608 0.01174 0.00943 0.01508 0.00742 0.00738 1.09597 0.89542 0.23955 0.21640 0.27462 0.93965 0.55143 0.51605 0.62094 0.79518 0.36481 0.17783 0.29688 -0.06309 0.02486 0.05161 0.05198 0.01032 0.00911 0.02024 0.00995 0.00983 1.09583 0.89548 0.21305 0.26842 0.26427 0.91899 0.50287 0.60347 0.60133 0.79287 0.33843 0.31892 0.30160 -0.07201 -0.00181 0.03943 -0.02025 0.01232 0.00587 0.00974 0.01000 0.01067 1.13278 0.85411 0.07523 0.18205 0.19970 0.67528 0.16717 0.36777 0.40033 0.43552 0.05811 0.15409 0.19829 0.04669 -0.00269 0.02281 0.00114 0.01325 0.00691 0.01468 0.01020 0.00876 1.10433 0.88496 0.21765 0.18756 0.23456 0.73926 0.52358 0.46802 0.55383 0.49002 0.28158 0.16721 0.35184 0.13010 0.00593 0.00034 0.00201 0.01217 0.00983 0.00430 0.01270 0.01912 0.26954 0.46646 0.03010 0.00660 0.00569 0.00337 0.01302 0.27094 0.47710 0.03483 -0.00643 0.01013 0.00343 0.00841 0.27095 0.47709 0.03474 -0.00643 0.00751 0.00914 0.00532 0.26253 0.56204 0.18557 -0.03049 0.00153 0.00248 0.00978 0.26240 0.56012 0.17061 0.02748 0.00175 0.00839 0.00402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H H H -0.341268 0.268134 -0.098756 0.233675 -0.109538 -0.109476 -0.022180 -0.400891 0.205224 0.201583 0.201682 0.006576 -0.034766 -0.00000 alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.427586 -0.419600 -0.390553 -0.365938 -0.361150 -0.001104 0.037343 0.046818 0.058163 0.066952 1.025496 1.548289 1.655601 2.116965 1.311540 0.913475 0.138638 1.358763 0.137994 0.112987 3.057801706287D+02 -1.5307 5.0721 3.0035 6.0902 -48.8816 -26.0818 -44.0259 9.2144 6.4613 4.0515 -9.2185 13.5813 -4.3628 9.2144 6.4613 4.0515 -354.1472 -94.7143 -38.0806 -86.9550 -29.1192 -2.1862 -117.2037 -45.8219 -7.4562 11.2546 -2042.5506 -703.6268 -310.8679 -194.6888 -169.1248 -161.3323 21.0933 -178.2241 28.0346 -444.1000 -409.1903 -186.9871 36.4302 -42.9759 -69.7246 GINC-IRENE3263 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQHBH2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-306.9599926 RMSD=3.353e-09 Dipole=-0.6022152,1.9955177,1.181659 Quadrupole=-6.8537226,10.097365,-3.2436424,6.850683,4.8037974,3.0122049 PG=C01 [X(C3H6B1N3)] 0 2.6590775001 1.660730103 1.1469769826 0 2.7176340145 2.1878496847 2.0855688953 0 3.1480657864 0.4241810417 0.7522431362 0 2.0344187193 2.1603823848 0.0776761605 0 2.1139856142 1.2919929639 -0.9598937117 0 2.7720192655 0.2650488582 -0.5663410022 0 3.9431485249 -0.6010510658 1.5533853602 0 1.3380833812 3.4242300743 -0.0778213652 0 0.9620878347 3.464381474 -1.0977908019 0 0.5046871407 3.4801795987 0.6224417752 0 2.0251095168 4.2530474387 0.0925042105 0 4.2185595909 -0.3657883299 2.6925934532 0 4.2844678709 -1.6247291262 1.0471103274 Gaussian 16 GINC-IRENE3820 ZOUBRITL MeQHBH2 ES64L-G16RevC.01 2-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 88.86319999999999 0 1 AuxInfo=1/0/N:8,1,3,7,6,5,4/CRV:2.3,3.3,5.2,6.2/rA:13nC3HC3NN2N2BCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6574,1.6634,1.1488;2.7136,2.1914,2.0865;3.1408,.4346,.7448;2.0332,2.1603,.0733;2.1134,1.2979,-.9594;2.7727,.2666,-.5648;3.9399,-.6003,1.5457;1.3372,3.4253,-.0792;.9575,3.4672,-1.0977;.5066,3.4811,.6241;2.0257,4.253,.0895;4.2256,-.3942,2.6719;4.298,-1.6259,1.085; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBH2.log nprocshared=64 mem=30GB chk=MeQHBH2.chk # opt=(MaxStep=10) freq wb97xd/genECP scrf=(solvent=toluene,pcm) nosym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBH2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.0776 1.3808 1.3392 1.3707 1.5333 1.3478 1.4519 1.286 1.18 1.18 1.0877 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 132.2525 122.77 104.9775 107.1342 129.0673 123.7984 110.4936 129.1358 120.3706 107.9721 109.4226 120.4507 122.7431 116.8063 107.4098 110.0081 110.0385 109.646 109.6519 110.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 179.9646 0.0846 -0.0042 -179.8842 -179.9799 -0.0458 -0.0073 179.9267 0.0149 179.9028 -0.1468 179.8544 179.9912 -0.0076 0.0169 -179.9238 -179.6853 -60.3998 61.005 0.2431 119.5286 -119.0666 -0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00937 0.01611 0.01789 0.02295 0.02413 0.05165 0.05978 0.07556 0.07897 0.08631 0.15356 0.16001 0.16025 0.16041 0.16068 0.21000 0.24864 0.25737 0.26180 0.27890 0.29400 0.34837 0.34840 0.35073 0.36273 0.37559 0.38306 0.40982 0.48573 0.50490 0.59183 0.66161 -5.93408163e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03726 2.62119 2.52351 2.60851 2.88150 2.56125 2.74263 2.42188 2.25899 2.25245 2.05566 2.05976 2.05967 2.29762 2.14076 1.84480 1.85311 2.25712 2.17296 1.92389 2.26017 2.09912 1.88437 1.91860 2.08118 2.09855 2.10346 1.87385 1.92060 1.92093 1.91369 1.91382 1.92040 -3.14130 0.00106 0.00106 -3.13977 -3.14120 -0.00106 -0.00029 3.13985 -0.00152 3.13935 -0.00081 3.14034 -3.14151 -0.00036 -0.00066 -3.14096 -3.13995 -1.05815 1.06111 0.00007 2.08187 -2.08206 0.00135 0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00007 -0.00002 -0.00003 0.00008 0.00005 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00008 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00009 0.00005 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00009 -0.00003 -0.00010 0.00001 -0.00014 0.00034 0.00007 0.00005 -0.00008 -0.00055 -0.00038 -0.00000 0.00000 -0.00000 -0.00015 -0.00002 0.00018 -0.00008 0.00010 -0.00002 -0.00022 0.00014 0.00008 0.00006 0.00006 -0.00009 0.00006 0.00001 0.00004 0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00047 0.00018 -0.00075 -0.00010 -0.00014 -0.00004 0.00011 0.00021 0.00118 0.00057 -0.00033 -0.00025 0.00042 0.00050 0.00064 0.00055 -0.00000 0.00001 0.00001 0.00011 0.00012 0.00012 -0.00112 0.00005 0.00009 -0.00004 0.00024 -0.00047 0.00009 -0.00011 0.00000 0.00074 0.00051 0.00001 0.00000 -0.00000 0.00009 0.00008 -0.00017 -0.00003 -0.00001 0.00004 0.00033 -0.00011 -0.00022 -0.00028 0.00014 0.00011 -0.00022 0.00011 -0.00005 -0.00000 -0.00004 0.00003 0.00003 0.00002 -0.00004 0.00003 -0.00004 0.00003 -0.00007 -0.00007 -0.00008 -0.00007 0.00015 0.00008 0.00007 0.00006 0.00015 0.00014 0.00017 0.00017 -0.00051 -0.00050 -0.00051 -0.00051 -0.00050 -0.00050 -0.00020 0.00001 -0.00000 -0.00003 0.00010 -0.00013 0.00016 -0.00006 -0.00007 0.00019 0.00013 0.00001 0.00001 -0.00000 -0.00006 0.00005 0.00001 -0.00011 0.00009 0.00002 0.00012 0.00003 -0.00014 -0.00021 0.00020 0.00002 -0.00015 0.00012 -0.00000 0.00004 -0.00003 0.00000 -0.00000 -0.00000 -0.00052 0.00020 -0.00079 -0.00007 -0.00021 -0.00011 0.00003 0.00013 0.00133 0.00066 -0.00027 -0.00019 0.00057 0.00064 0.00081 0.00071 -0.00051 -0.00049 -0.00049 -0.00040 -0.00038 -0.00038 -0.00132 2.03727 2.62119 2.52348 2.60861 2.88136 2.56141 2.74257 2.42181 2.25918 2.25258 2.05566 2.05976 2.05967 2.29756 2.14082 1.84481 1.85300 2.25721 2.17298 1.92401 2.26020 2.09898 1.88416 1.91880 2.08120 2.09840 2.10358 1.87385 1.92064 1.92090 1.91370 1.91381 1.92040 3.14137 0.00126 0.00027 -3.13984 -3.14142 -0.00117 -0.00026 3.13998 -0.00019 3.14001 -0.00108 3.14015 -3.14095 0.00029 0.00015 -3.14024 -3.14046 -1.05864 1.06062 -0.00033 2.08149 -2.08244 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000036 0.001452 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.936127e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.0781 1.3871 1.3354 1.3804 1.5248 1.3554 1.4513 1.2816 1.1954 1.1919 1.0878 1.09 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 131.6439 122.6568 105.6993 106.1753 129.3234 124.5013 110.231 129.4982 120.2708 107.9666 109.9278 119.2425 120.2382 120.5193 107.3639 110.0423 110.0611 109.6466 109.6536 110.0308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 180.0168 0.0607 0.0607 -179.8954 -179.9776 -0.0608 -0.0166 179.9002 -0.0873 179.8715 -0.0466 179.9284 -179.9954 -0.0204 -0.0379 -179.9636 -179.9056 -60.6274 60.7972 0.004 119.2822 -119.2932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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0.00124 0.00076 0.00260 0.00823 0.00683 -0.00264 0.00029 0.00194 -0.00130 -0.00547 0.00110 -0.00053 0.00227 0.00171 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88457 0.18578 0.23081 0.22105 0.76506 0.45699 0.52252 0.49236 0.47098 0.26618 0.19996 0.16901 0.18812 0.02157 0.03847 0.04581 0.01612 0.01380 0.02481 0.01374 0.00908 0.26837 0.48082 0.01873 -0.06152 0.00532 0.00683 0.01332 1.10445 0.88471 0.19943 0.22735 0.20746 0.75752 0.49590 0.52758 0.49427 0.47289 0.34132 0.21632 0.13583 0.03544 -0.00109 -0.08276 0.00854 0.02299 0.01508 0.01797 0.00810 0.00946 1.09539 0.89599 0.27865 0.25789 0.25267 0.87060 0.63265 0.59840 0.58641 0.60416 0.47092 0.34071 0.28570 -0.24343 -0.04858 -0.06679 -0.09608 0.01174 0.00943 0.01508 0.00742 0.00738 1.09597 0.89542 0.23955 0.21640 0.27462 0.93965 0.55143 0.51605 0.62094 0.79518 0.36481 0.17783 0.29688 -0.06309 0.02486 0.05161 0.05198 0.01032 0.00911 0.02024 0.00995 0.00983 1.09583 0.89548 0.21305 0.26842 0.26427 0.91899 0.50287 0.60347 0.60133 0.79287 0.33843 0.31892 0.30160 -0.07201 -0.00181 0.03943 -0.02025 0.01232 0.00587 0.00974 0.01000 0.01067 1.13278 0.85411 0.07523 0.18205 0.19970 0.67528 0.16717 0.36777 0.40033 0.43552 0.05811 0.15409 0.19829 0.04669 -0.00269 0.02281 0.00114 0.01325 0.00691 0.01468 0.01020 0.00876 1.10433 0.88496 0.21765 0.18756 0.23456 0.73926 0.52358 0.46802 0.55383 0.49002 0.28158 0.16721 0.35184 0.13010 0.00593 0.00034 0.00201 0.01217 0.00983 0.00430 0.01270 0.01912 0.26954 0.46646 0.03010 0.00660 0.00569 0.00337 0.01302 0.27094 0.47710 0.03483 -0.00643 0.01013 0.00343 0.00841 0.27095 0.47709 0.03474 -0.00643 0.00751 0.00914 0.00532 0.26253 0.56204 0.18557 -0.03049 0.00153 0.00248 0.00978 0.26240 0.56012 0.17061 0.02748 0.00175 0.00839 0.00402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H H H -0.341268 0.268134 -0.098756 0.233675 -0.109539 -0.109476 -0.022180 -0.400891 0.205224 0.201583 0.201682 0.006576 -0.034766 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.427586 -0.419600 -0.390553 -0.365938 -0.361150 -0.001104 0.037343 0.046818 0.058163 0.066952 1.025497 1.548288 1.655601 2.116965 1.311540 0.913475 0.138638 1.358763 0.137994 0.112987 3.057801706906D+02 -1.5307 5.0721 3.0035 6.0902 -48.8816 -26.0818 -44.0259 9.2144 6.4613 4.0515 -9.2185 13.5813 -4.3628 9.2144 6.4613 4.0515 -354.1472 -94.7143 -38.0806 -86.9550 -29.1192 -2.1862 -117.2037 -45.8219 -7.4562 11.2546 -2042.5507 -703.6268 -310.8679 -194.6888 -169.1249 -161.3322 21.0933 -178.2241 28.0346 -444.1000 -409.1903 -186.9871 36.4302 -42.9759 -69.7246 0 -306.9599926 9.037E-9 7.538E-5 -6.8537233,10.097366,-3.2436427,6.8506849,4.803798,3.0122054 C01 [X(C3H6B1N3)] -0.6022151 1.995518 1.1816593 -0.000073104 -0.000001196 -0.000032301 -0.000001925 -0.000008002 0.000006316 0.000230746 -0.000021874 0.000066704 -0.000006941 0.000009390 0.000121309 0.000132948 0.000016976 -0.000189517 -0.000242727 -0.000004543 0.000063575 -0.000050334 0.000078707 -0.000073434 -0.000011993 -0.000038077 -0.000008575 0.000002663 0.000005184 -0.000003969 -0.000013342 -0.000001293 -0.000003653 -0.000005891 -0.000005344 0.000011376 0.000018147 0.000006987 0.000075333 0.000021753 -0.000036917 -0.000033164 88.86319999999999 AuxInfo=1/0/N:8,1,3,7,6,5,4/CRV:2.3,3.3,5.2,6.2/rA:13nC3HC3NN2N2BCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6591,1.6607,1.147;2.7176,2.1878,2.0856;3.1481,.4242,.7522;2.0344,2.1604,.0777;2.114,1.292,-.9599;2.772,.265,-.5663;3.9431,-.6011,1.5534;1.3381,3.4242,-.0778;.9621,3.4644,-1.0978;.5047,3.4802,.6224;2.0251,4.253,.0925;4.2186,-.3658,2.6926;4.2845,-1.6247,1.0471; Gaussian 16 GINC-IRENE3820 ZOUBRITL MeQHBH2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 88.86319999999999 AuxInfo=1/0/N:8,1,3,7,6,5,4/CRV:2.3,3.3,5.2,6.2/rA:13nC3HC3NN2N2BCHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;/rC:2.6591,1.6607,1.147;2.7176,2.1879,2.0856;3.1481,.4242,.7522;2.0344,2.1604,.0777;2.114,1.292,-.9599;2.772,.265,-.5663;3.9431,-.6011,1.5534;1.3381,3.4242,-.0778;.9621,3.4644,-1.0978;.5047,3.4802,.6224;2.0251,4.253,.0925;4.2186,-.3658,2.6926;4.2845,-1.6247,1.0471; MeQHBH2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 3 3 4 4 5 7 7 8 8 8 2 3 4 6 7 5 8 6 12 13 9 10 11 1.0781 1.3871 1.3354 1.3804 1.5248 1.3554 1.4513 1.2816 1.1954 1.1919 1.0878 1.09 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 13 13 9 10 11 10 11 11 131.6439 122.6568 105.6993 106.1753 129.3234 124.5013 110.231 129.4982 120.2708 107.9666 109.9278 119.2425 120.2382 120.5193 107.3639 110.0423 110.0611 109.6466 109.6536 110.0308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 13 12 13 6 6 9 10 11 9 10 11 3 -179.9832 0.0607 0.0607 -179.8954 -179.9776 -0.0608 -0.0166 179.9002 -0.0873 179.8715 -0.0466 179.9284 -179.9954 -0.0204 -0.0379 -179.9636 -179.9056 -60.6274 60.7972 0.004 119.2822 -119.2932 0.0775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00001 0.00760 0.00904 0.01000 0.01761 0.05051 0.05520 0.05984 0.06017 0.06403 0.07638 0.08517 0.09929 0.12662 0.13409 0.14448 0.17957 0.19116 0.21019 0.23930 0.24442 0.27194 0.28819 0.34211 0.34541 0.35010 0.35748 0.37591 0.37941 0.42772 0.43858 0.54414 0.59881 Angle between NR and scaled steps= 1.58 degrees. Angle between quadratic step and forces= 84.81 degrees. 1 2 3 0.01634739 0.00023072 0.00000004 0.00022327 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03726 2.62119 2.52351 2.60851 2.88150 2.56125 2.74263 2.42188 2.25899 2.25245 2.05566 2.05976 2.05967 2.29762 2.14076 1.84480 1.85311 2.25712 2.17296 1.92389 2.26017 2.09912 1.88437 1.91860 2.08118 2.09855 2.10346 1.87385 1.92060 1.92093 1.91369 1.91382 1.92040 -3.14130 0.00106 0.00106 -3.13977 -3.14120 -0.00106 -0.00029 3.13985 -0.00152 3.13935 -0.00081 3.14034 -3.14151 -0.00036 -0.00066 -3.14096 -3.13995 -1.05815 1.06111 0.00007 2.08187 -2.08206 0.00135 0.00000 0.00001 -0.00001 0.00006 -0.00005 0.00007 -0.00002 -0.00003 0.00008 0.00005 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00007 0.00008 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00009 0.00005 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00013 0.00019 -0.00026 0.00036 -0.00005 -0.00016 0.00031 0.00023 0.00002 0.00019 -0.00019 -0.00012 -0.00002 0.00015 -0.00021 0.00028 -0.00007 0.00000 0.00010 -0.00011 -0.00018 0.00024 0.00021 -0.00020 -0.00001 0.00004 0.00095 -0.00096 -0.00008 0.00014 -0.00009 -0.00014 -0.00005 -0.00105 -0.00096 -0.00033 -0.00539 0.00048 -0.00458 0.00131 0.00122 0.00027 0.00029 0.00038 0.00040 0.00033 0.00485 -0.03813 -0.03766 -0.03778 -0.04362 -0.04316 -0.04328 -0.00102 0.00002 0.00006 -0.00013 0.00019 -0.00026 0.00036 -0.00005 -0.00016 0.00031 0.00023 0.00002 0.00019 -0.00019 -0.00012 -0.00002 0.00015 -0.00021 0.00028 -0.00007 0.00000 0.00010 -0.00012 -0.00018 0.00024 0.00021 -0.00020 -0.00001 0.00004 0.00095 -0.00096 -0.00008 0.00014 -0.00009 -0.00014 -0.00005 -0.00105 -0.00096 -0.00033 -0.00539 0.00048 -0.00458 0.00131 0.00122 0.00027 0.00029 0.00038 0.00040 0.00033 0.00485 -0.03813 -0.03766 -0.03778 -0.04362 -0.04316 -0.04328 -0.00102 2.03728 2.62125 2.52338 2.60869 2.88124 2.56161 2.74257 2.42172 2.25930 2.25267 2.05567 2.05995 2.05949 2.29750 2.14074 1.84495 1.85290 2.25740 2.17289 1.92390 2.26027 2.09901 1.88420 1.91884 2.08139 2.09835 2.10345 1.87389 1.92155 1.91997 1.91362 1.91396 1.92031 -3.14144 0.00101 0.00001 -3.14072 -3.14153 -0.00645 0.00019 3.13527 -0.00022 3.14057 -0.00054 3.14063 -3.14113 0.00004 -0.00033 -3.13611 3.10511 -1.09581 1.02333 -0.04355 2.03871 -2.12534 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000036 0.060107 0.016347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.132088e-06 0.000000 1.078072 0.000000 1.387075 2.252456 0.000000 1.335386 2.121125 2.170172 0.000000 2.207260 3.231376 2.180328 1.355353 0.000000 2.212722 3.276087 1.380362 2.133331 1.281603 0.000000 2.632425 3.092422 1.524823 3.666944 3.639509 2.571947 0.000000 2.520930 2.848167 3.600741 1.451335 2.434443 3.503605 5.064592 0.000000 3.342441 3.852954 4.176595 2.057190 2.462754 3.714030 5.695893 1.087806 0.000000 2.868263 2.950931 4.042700 2.092537 3.143531 4.109874 5.417206 1.089976 1.780074 0.000000 2.869484 2.952446 4.044318 2.092738 3.143769 4.110485 5.419900 1.089933 1.780116 1.786013 0.000000 2.987924 3.023628 2.352651 4.241439 4.529695 3.620924 1.195406 5.507865 6.296175 5.733223 5.736317 0.000000 3.666894 4.250779 2.361438 4.508835 4.152870 2.908949 1.191944 5.953036 6.444987 6.366096 6.369005 2.072894 0.000000 7.7324292 2.1490160 1.6998327 1 -306.959992597 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111 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=442302619. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.02D-14 2.38D-09 XBig12= 3.20D+01 2.42D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.02D-14 2.38D-09 XBig12= 4.79D+00 3.45D-01. 39 vectors produced by pass 2 Test12= 1.02D-14 2.38D-09 XBig12= 9.40D-02 4.69D-02. 39 vectors produced by pass 3 Test12= 1.02D-14 2.38D-09 XBig12= 9.43D-04 6.28D-03. 39 vectors produced by pass 4 Test12= 1.02D-14 2.38D-09 XBig12= 8.75D-06 3.49D-04. 39 vectors produced by pass 5 Test12= 1.02D-14 2.38D-09 XBig12= 6.83D-08 3.75D-05. 35 vectors produced by pass 6 Test12= 1.02D-14 2.38D-09 XBig12= 4.79D-10 2.25D-06. 12 vectors produced by pass 7 Test12= 1.02D-14 2.38D-09 XBig12= 3.04D-12 1.85D-07. 3 vectors produced by pass 8 Test12= 1.02D-14 2.38D-09 XBig12= 1.93D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 284 with 42 vectors. Isotropic polarizability for W= 0.000000 79.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.427586 -0.419600 -0.390553 -0.365938 -0.361150 -0.001104 0.037343 0.046818 0.058163 0.066952 1.025498 1.548287 1.655601 2.116965 1.311540 0.913475 0.138638 1.358764 0.137994 0.112987 3.057801706316D+02 PT8062.100S Tue Mar 2 16:40:36 2021 -10.30055 -6.85421 -1.22284 -1.03865 -0.91887 -0.84858 -0.74301 -0.69912 -0.64656 -0.60102 -0.58783 -0.54909 -0.52002 -0.51945 -0.47283 -0.42759 -0.41960 -0.39055 -0.36594 -0.36115 -0.00110 0.03734 0.04682 0.05816 0.06695 0.07693 0.08159 0.08518 0.08996 0.09288 0.11187 0.12382 0.13366 0.13956 0.15287 0.15438 0.16608 0.17244 0.17477 0.17711 0.18429 0.19386 0.19949 0.21159 0.22291 0.23184 0.23772 0.23833 0.24770 0.25815 0.25868 0.27122 0.29078 0.29517 0.30721 0.31200 0.31238 0.32785 0.33218 0.33936 0.34362 0.36291 0.37750 0.39495 0.40316 0.43992 0.46067 0.48234 0.48390 0.50878 0.51325 0.53777 0.56920 0.58384 0.58990 0.63319 0.63644 0.66586 0.68960 0.69912 0.69921 0.70731 0.72248 0.73795 0.76310 0.80894 0.83050 0.85648 0.87025 0.88115 0.88923 0.90796 0.91873 0.93765 0.95890 0.97187 0.97692 0.99812 1.02217 1.06197 1.09848 1.11764 1.13856 1.20372 1.23463 1.23846 1.29731 1.34636 1.34941 1.38350 1.40745 1.45110 1.50324 1.54029 1.55325 1.61028 1.63108 1.64073 1.66108 1.67279 1.68577 1.74101 1.74284 1.78550 1.81905 1.82247 1.83544 1.86699 1.94074 1.98865 2.00074 2.01369 2.09701 2.11259 2.15363 2.15725 2.18950 2.20960 2.21829 2.24726 2.32041 2.36091 2.36357 2.42048 2.49921 2.50531 2.56650 2.58928 2.61854 2.66722 2.69797 2.70893 2.73265 2.74550 2.75114 2.80960 2.83391 2.83578 2.86663 2.90008 2.93795 2.97786 3.03876 3.05764 3.07329 3.16621 3.24561 3.29316 3.47952 3.63656 3.72010 3.77637 3.78154 3.87994 3.92624 4.02700 4.11025 4.12051 4.13490 4.29040 4.70121 4.92077 5.09298 5.73447 14.75482 23.90813 24.04785 24.22360 35.52996 35.62573 35.77856 21 22 23 24 25 26 27 28 29 30 O|O|O|O|O|V|V|V|V|V -0.42759 -0.41960 -0.39055 -0.36594 -0.36115 -0.00110 0.03734 0.04682 0.05816 0.06695 -0.01710 0.01394 0.00000 0.00702 -0.00002 -0.00001 -0.01097 -0.00001 -0.00864 -0.00046 -0.02746 0.02298 0.00000 0.01141 -0.00003 -0.00001 -0.01818 -0.00002 -0.01396 -0.00088 0.02145 -0.00444 0.09589 -0.03291 0.10023 -0.09951 -0.00018 0.08092 0.00442 0.00095 -0.05421 0.03450 0.04867 0.05751 0.05048 -0.05048 0.01300 0.04095 0.01115 -0.01234 -0.01758 0.03743 -0.03334 -0.01181 -0.03467 0.03456 0.01785 -0.02818 0.02885 -0.01501 0.08041 -0.07423 0.00000 -0.03411 0.00010 0.00006 0.06269 0.00008 0.03512 0.00570 0.02785 -0.00246 0.15648 -0.04865 0.16321 -0.15901 0.00518 0.12389 0.01156 -0.00320 -0.07326 0.04913 0.07942 0.08481 0.08224 -0.08065 0.00632 0.06272 0.00730 -0.01221 -0.02712 0.06441 -0.05443 -0.01791 -0.05645 0.05521 0.02316 -0.04315 0.04375 -0.02658 0.15792 -0.14137 -0.00002 -0.06992 -0.00005 0.00001 0.09523 0.00005 0.28754 0.25061 0.02183 -0.00409 0.12625 -0.05480 0.15486 -0.24616 -0.03414 0.26018 -0.07532 0.05373 -0.07496 0.03917 0.06418 0.09210 0.07784 -0.12475 0.13090 0.13135 0.11647 -0.25766 -0.04684 0.04528 -0.04386 -0.02503 -0.05341 0.08559 0.09111 -0.09036 -0.04792 -0.22045 -0.24804 -0.25097 0.00010 0.29463 -0.00359 -0.00452 0.30424 -0.00754 0.31522 11.44495 -0.00516 -0.03703 0.03476 -0.01313 0.02639 -0.09864 -0.12217 0.44778 -0.71186 0.41771 0.01938 0.04361 0.01760 -0.03345 0.01375 -0.04925 1.50922 0.22368 2.82314 -3.00693 0.01343 -0.04308 -0.01211 -0.08661 -0.00840 0.03558 1.85027 -0.15939 2.06941 -3.18248 -0.00229 -0.00022 0.00909 -0.00393 0.00077 -0.00022 -0.00012 -0.01010 -0.00190 0.00165 -0.00496 0.00188 -0.01141 -0.00256 -0.00396 -0.00046 0.00162 0.01428 0.00158 0.00098 0.00684 -0.00370 -0.01142 0.00409 0.00500 0.00178 -0.00172 0.00958 -0.00290 0.00311 -0.00213 0.00072 -0.01629 -0.00425 0.01619 0.00474 -0.00063 0.00886 -0.00127 -0.00286 0.00145 -0.00112 0.00541 -0.00357 -0.01240 -0.00332 -0.00208 0.00078 -0.00347 -0.00268 -0.01481 0.02622 -0.00002 0.00667 -0.00005 0.00002 0.00582 -0.00001 0.00131 0.00132 -0.02363 0.04626 -0.00005 0.01264 -0.00005 0.00001 0.02434 -0.00008 0.01518 0.01570 0.00084 0.01840 -0.00003 0.02075 -0.00016 -0.00004 -0.40810 0.00102 -0.30435 0.42683 0.00811 0.05589 0.00000 0.02953 -0.00015 -0.00082 -3.09444 0.00952 -4.91423 3.13965 0.00114 -0.00116 0.00790 -0.00170 0.00853 -0.01157 0.00037 0.01519 -0.00051 -0.00112 -0.00061 -0.00008 0.00401 0.00264 0.00431 -0.00587 -0.00614 0.00771 -0.00579 0.00333 0.00236 -0.00347 -0.00274 -0.00112 -0.00296 0.00402 -0.00800 -0.00525 -0.00993 0.00168 0.00324 -0.01454 -0.00005 -0.02121 0.00009 -0.00001 0.00002 -0.00001 0.00001 -0.00233 0.00522 -0.02343 -0.00008 -0.03431 0.00015 -0.00002 -0.00024 -0.00002 0.00033 -0.00393 -0.04572 0.05000 -0.02984 -0.01329 0.14087 0.02825 0.00230 -0.02667 0.00055 -0.00226 0.07006 -0.07033 -0.01501 -0.03249 0.07120 0.01435 -0.00511 -0.01352 0.00232 0.00366 -0.02985 0.04234 0.00996 -0.08904 -0.04817 -0.00982 -0.00066 0.00914 0.00499 -0.00137 -0.00902 0.05715 0.00023 0.10352 -0.00050 0.00006 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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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10445 0.88457 0.18578 0.23081 0.22105 0.76506 0.45699 0.52252 0.49236 0.47098 0.26618 0.19996 0.16901 0.18812 0.02157 0.03847 0.04581 0.01612 0.01380 0.02481 0.01374 0.00908 0.26837 0.48082 0.01873 -0.06152 0.00532 0.00683 0.01332 1.10445 0.88471 0.19943 0.22735 0.20746 0.75752 0.49590 0.52758 0.49427 0.47289 0.34132 0.21632 0.13583 0.03544 -0.00109 -0.08276 0.00854 0.02299 0.01508 0.01797 0.00810 0.00946 1.09539 0.89599 0.27865 0.25789 0.25267 0.87060 0.63265 0.59840 0.58641 0.60416 0.47092 0.34071 0.28570 -0.24343 -0.04858 -0.06679 -0.09608 0.01174 0.00943 0.01508 0.00742 0.00738 1.09597 0.89542 0.23955 0.21640 0.27462 0.93965 0.55143 0.51605 0.62094 0.79518 0.36481 0.17783 0.29688 -0.06309 0.02486 0.05161 0.05198 0.01032 0.00911 0.02024 0.00995 0.00983 1.09583 0.89548 0.21305 0.26842 0.26427 0.91899 0.50287 0.60347 0.60133 0.79287 0.33843 0.31892 0.30160 -0.07201 -0.00181 0.03943 -0.02025 0.01232 0.00587 0.00974 0.01000 0.01067 1.13278 0.85411 0.07523 0.18205 0.19970 0.67528 0.16717 0.36777 0.40033 0.43552 0.05811 0.15409 0.19829 0.04669 -0.00269 0.02281 0.00114 0.01325 0.00691 0.01468 0.01020 0.00876 1.10433 0.88496 0.21765 0.18756 0.23456 0.73926 0.52358 0.46802 0.55383 0.49002 0.28158 0.16721 0.35184 0.13010 0.00593 0.00034 0.00201 0.01217 0.00983 0.00430 0.01270 0.01912 0.26954 0.46646 0.03010 0.00660 0.00569 0.00337 0.01302 0.27094 0.47710 0.03483 -0.00643 0.01013 0.00343 0.00841 0.27095 0.47709 0.03474 -0.00643 0.00751 0.00914 0.00532 0.26253 0.56204 0.18557 -0.03049 0.00153 0.00248 0.00978 0.26240 0.56012 0.17061 0.02748 0.00175 0.00839 0.00402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C H C N N N B C H H H H H -0.341267 0.268134 -0.098756 0.233675 -0.109539 -0.109476 -0.022180 -0.400891 0.205224 0.201583 0.201682 0.006577 -0.034766 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 C C N N N B C -0.073133 -0.098756 0.233675 -0.109539 -0.109476 -0.050369 0.207598 -0.00000 65.320 -23.728 92.235 13.315 -4.839 80.017 62.370 -16.610 83.333 9.997 0.066 79.407 -16.5182 -5.6285 -0.0007 -0.0004 0.0005 12.7214 28.7796 152.6493 241.6983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9167 152.6412 241.6943 283.3449 347.6332 393.3424 620.7681 654.7639 737.2354 753.5229 843.2719 878.2600 1007.5762 1013.8706 1064.4522 1094.9002 1152.8876 1158.9306 1234.2385 1278.5892 1317.4343 1419.5898 1453.5070 1488.7690 1491.7593 1536.1766 1567.1866 2578.1745 2663.0127 3076.9770 3160.5549 3188.1998 3286.2712 1.0705 2.8256 2.4015 4.4236 1.0822 2.8027 4.2184 3.4434 9.2203 4.2818 1.4595 1.4085 1.4276 3.6232 3.6870 2.2041 1.3252 1.5947 1.5184 2.9193 7.0594 5.6655 1.3946 1.0377 1.3494 2.7824 5.0878 1.0575 1.1269 1.0330 1.1069 1.1047 1.1016 0.0003 0.0388 0.0827 0.2092 0.0771 0.2555 0.9578 0.8698 2.9526 1.4324 0.6115 0.6401 0.8539 2.1944 2.4614 1.5568 1.0378 1.2619 1.3628 2.8118 7.2190 6.7269 1.7359 1.3552 1.7692 3.8685 7.3625 4.1415 4.7086 5.7625 6.5148 6.6157 7.0093 0.6875 0.2409 1.2260 1.3560 0.3751 6.1302 4.6864 3.3543 0.0008 37.8503 14.2197 28.5166 49.5256 7.9455 20.7659 17.8191 0.0217 19.9258 52.4809 15.8790 92.6511 17.9855 2.2984 16.4630 27.8666 4.1261 159.8493 200.3484 148.4754 30.9455 8.1668 0.9112 2.2469 0.04 0.02 -0.01 0.07 0.04 -0.03 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.47 0.24 -0.16 -0.36 -0.26 -0.38 -0.16 -0.00 0.56 0.04 0.02 -0.01 -0.03 -0.01 0.01 -0.18 -0.09 0.06 -0.23 -0.12 0.08 -0.12 -0.06 0.04 -0.09 -0.05 0.03 -0.01 -0.00 0.00 -0.03 -0.01 0.01 0.19 0.10 -0.07 0.17 0.09 -0.06 0.34 0.18 -0.12 0.07 0.25 -0.19 0.31 -0.06 0.06 0.19 0.11 -0.07 0.50 0.25 -0.16 0.01 -0.07 -0.07 0.04 -0.11 -0.05 -0.01 -0.06 -0.10 0.01 -0.03 -0.04 -0.02 -0.00 -0.07 -0.03 -0.03 -0.11 -0.02 0.15 0.17 0.05 0.01 0.16 -0.04 0.18 0.20 0.11 -0.05 0.24 0.10 -0.04 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