Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 16 17 96 (5D, 7F) def2SVP 30 30 C1[X(C3H8N)] C1[X(C3H8N)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 50.0388 0 2 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:0,0,-.3492;1.0045,.9529,.0559;1.9885,.6612,-.3423;.7645,1.951,-.3419;1.1012,1.0445,1.1633;-1.3275,.3934,.0559;-1.5667,1.3916,-.3421;-2.072,-.3132,-.3422;.3231,-1.3463,.0559;-.4218,-2.0526,-.3421;1.3073,-1.6377,-.3421;.3541,-1.4759,1.1633; /usr/local/CompChem/Gaussian/g16/g16 Output=TMA_p.log chk=TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 14 12 1 1 1 12 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 2 6 6 9 9 9 2 6 9 3 4 5 7 8 10 11 12 1.4426 1.4426 1.4426 1.1009 1.1009 1.1153 1.1009 1.1009 1.1009 1.1009 1.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 1 3 3 4 1 1 7 1 1 1 10 10 11 1 1 1 2 2 2 2 2 2 6 6 6 9 9 9 9 9 9 6 9 9 3 4 5 4 5 5 7 8 8 10 11 12 11 12 12 112.4402 112.4396 112.4395 110.2246 110.2197 113.1686 107.7178 107.6582 107.6569 110.2237 110.2225 107.7163 110.2204 110.2219 113.1686 107.7184 107.6583 107.6585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 2 2 9 9 2 2 2 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 9 9 9 9 9 9 3 4 5 3 4 5 7 8 7 8 10 11 12 10 11 12 -175.3088 -56.5371 64.0745 56.567 175.3387 -64.0497 56.5501 175.321 -175.3257 -56.5548 -175.3228 -56.5517 64.0634 56.5527 175.3238 -64.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 100 A 96 A 156 100 130.0838666969 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.01055 0.01128 0.01128 0.03365 0.07303 0.07525 0.07614 0.07626 0.15384 0.16000 0.16000 0.16000 0.16000 0.16072 0.17205 0.17667 0.21348 0.22181 0.32046 0.32128 0.33566 0.33578 0.33579 0.33579 0.33948 0.34307 0.39230 0.40517 0.51156 -5.40121188e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.72457 2.61329 2.72457 2.08036 2.07797 2.09606 2.06491 2.06491 2.07797 2.08036 2.09606 2.05700 2.01401 2.05699 1.92158 1.91736 1.96646 1.88537 1.88670 1.88416 2.03310 2.03310 2.06741 1.91736 1.92158 1.96646 1.88537 1.88416 1.88670 -2.82673 -0.75248 1.34890 0.89583 2.97008 -1.21173 0.58156 -3.12782 3.12782 -0.58156 -2.97007 -0.89582 1.21174 0.75249 2.82673 -1.34889 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00007 0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00000 -0.00028 -0.00000 -0.00001 -0.00013 -0.00008 0.00007 0.00011 0.00005 -0.00007 -0.00007 -0.00015 -0.00013 -0.00001 -0.00008 0.00007 0.00005 0.00011 0.00040 0.00040 0.00033 0.00089 0.00089 0.00081 0.00057 0.00002 -0.00002 -0.00057 -0.00089 -0.00089 -0.00082 -0.00040 -0.00041 -0.00033 0.00003 -0.00000 0.00003 -0.00000 0.00002 -0.00000 -0.00006 -0.00006 0.00002 -0.00000 -0.00000 -0.00005 0.00004 -0.00005 -0.00001 0.00011 -0.00005 -0.00002 -0.00000 -0.00004 0.00005 0.00005 0.00026 0.00011 -0.00001 -0.00005 -0.00002 -0.00004 -0.00000 -0.00003 0.00001 0.00001 0.00008 0.00012 0.00012 -0.00030 0.00039 -0.00039 0.00030 -0.00012 -0.00008 -0.00012 -0.00001 0.00003 -0.00001 0.00010 0.00005 0.00010 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00024 -0.00005 -0.00002 -0.00001 -0.00012 0.00005 0.00010 0.00001 -0.00002 -0.00002 0.00011 -0.00001 -0.00002 -0.00012 0.00005 0.00001 0.00010 0.00037 0.00041 0.00034 0.00097 0.00101 0.00094 0.00026 0.00041 -0.00041 -0.00026 -0.00101 -0.00097 -0.00094 -0.00041 -0.00037 -0.00034 2.72467 2.61334 2.72467 2.08035 2.07796 2.09604 2.06489 2.06489 2.07796 2.08035 2.09604 2.05694 2.01377 2.05694 1.92156 1.91734 1.96634 1.88542 1.88680 1.88418 2.03308 2.03308 2.06752 1.91734 1.92156 1.96634 1.88542 1.88418 1.88680 -2.82636 -0.75207 1.34923 0.89680 2.97108 -1.21080 0.58183 -3.12740 3.12740 -0.58183 -2.97108 -0.89680 1.21080 0.75208 2.82636 -1.34923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001431 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.640754e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 2 6 6 9 9 9 2 6 9 3 4 5 7 8 10 11 12 1.4418 1.3829 1.4418 1.1009 1.0996 1.1092 1.0927 1.0927 1.0996 1.1009 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 1 3 3 4 1 1 7 1 1 1 10 10 11 1 1 1 2 2 2 2 2 2 6 6 6 9 9 9 9 9 9 6 9 9 3 4 5 4 5 5 7 8 8 10 11 12 11 12 12 117.8571 115.3942 117.8571 110.0985 109.8565 112.6698 108.0239 108.0998 107.9547 116.488 116.488 118.4541 109.8565 110.0985 112.6698 108.0239 107.9547 108.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 2 2 9 9 2 2 2 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 9 9 9 9 9 3 4 5 3 4 5 7 8 7 8 10 11 12 10 11 -161.9597 -43.114 77.286 51.3272 170.1728 -69.4272 33.3211 -179.2107 179.2107 -33.3211 -170.1725 -51.3269 69.4274 43.1143 161.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0046124708 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:0,0,-.3492;1.0045,.9529,.0559;1.9885,.6612,-.3423;.7645,1.951,-.3419;1.1012,1.0445,1.1633;-1.3275,.3934,.0559;-1.5667,1.3916,-.3421;-2.072,-.3133,-.3422;.3231,-1.3463,.056;-.4218,-2.0526,-.3421;1.3073,-1.6377,-.3421;.3541,-1.4759,1.1633; 0.000000 1.442607 0.000000 2.095540 1.100941 0.000000 2.095474 1.100934 1.778162 0.000000 2.142670 1.115297 1.789101 1.789080 0.000000 1.442617 2.398139 3.350539 2.638360 2.747507 0.000000 2.095534 2.638524 3.629475 2.397408 3.082953 1.100936 0.000000 2.095518 3.350522 4.175734 3.629384 3.765479 1.100935 1.778141 0.000000 1.442601 2.398117 2.638645 3.350491 2.747294 2.398125 3.350524 2.638525 0.000000 2.095478 3.350488 3.629601 4.175660 3.765302 2.638471 3.629489 2.397547 1.100934 0.000000 2.095500 2.638484 2.397695 3.629552 3.082630 3.350514 4.175725 3.629527 1.100939 1.778166 0.000000 2.142665 2.747398 3.083015 3.765316 2.628738 2.747386 3.765377 3.082817 1.115297 1.789096 1.789102 0.000000 C3H8N(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:0,.0667,-.3102;1.1991,-.6508,.0481;1.199,-1.6485,-.4174;2.0878,-.1119,-.3148;1.3144,-.791,1.1485;-.0001,1.4213,.1859;.8889,1.9597,-.1772;-.8892,1.9596,-.1773;-1.199,-.651,.0481;-2.0878,-.1123,-.315;-1.1987,-1.6488,-.4172;-1.3144,-.7909,1.1486; 9.3515584 8.9724886 5.0413989 -14.46274 -10.32161 -10.32161 -10.30948 -1.03122 -0.80350 -0.78634 -0.67062 -0.56222 -0.56140 -0.54455 -0.47902 -0.45409 -0.45403 -0.44465 -0.38254 -0.25540 0.13620 0.18612 0.18774 0.20085 0.20274 0.22042 0.23350 0.23896 0.27474 0.32603 0.33300 0.49303 0.49756 0.52140 0.53474 0.59179 0.61837 0.67651 0.71001 0.71824 0.72156 0.72387 0.74027 0.74506 0.75384 0.76382 0.80414 0.80424 0.82773 0.88228 0.97056 0.98034 1.00590 1.16804 1.17561 1.25198 1.30793 1.38863 1.54516 1.57519 1.59544 1.61678 1.62488 1.71590 1.72743 1.78157 1.78512 1.85621 1.87128 1.90157 1.90237 1.92600 1.93054 2.00667 2.02525 2.05102 2.07803 2.17196 2.20480 2.29102 2.30847 2.37409 2.41238 2.45720 2.47197 2.49946 2.69532 2.69671 2.76638 2.77904 2.81758 2.90790 2.95819 2.96476 2.96756 3.18569 3.21887 3.23452 3.23899 -14.45844 -10.32159 -10.32159 -10.29936 -1.02069 -0.80222 -0.77184 -0.65772 -0.55714 -0.55268 -0.53524 -0.47751 -0.45289 -0.44915 -0.43580 -0.33361 0.02828 0.13770 0.18737 0.18988 0.20543 0.20592 0.22398 0.23853 0.23939 0.27825 0.32847 0.34486 0.49749 0.49891 0.52805 0.53611 0.62065 0.63657 0.68412 0.71120 0.71847 0.72697 0.72823 0.74485 0.74991 0.75982 0.76365 0.80850 0.81209 0.83148 0.88723 0.97931 0.99177 1.00968 1.16902 1.18035 1.25523 1.32166 1.39172 1.55230 1.57970 1.59988 1.61717 1.63086 1.71847 1.74477 1.78596 1.79237 1.85808 1.87369 1.90271 1.90419 1.92695 1.93299 2.02081 2.03711 2.06446 2.08084 2.19218 2.22092 2.29846 2.31864 2.38414 2.41937 2.46189 2.48647 2.49971 2.69840 2.70413 2.77230 2.78599 2.83413 2.92203 2.95901 2.96927 2.97403 3.19052 3.22923 3.23997 3.25099 2-A. 0.0001 -0.9893 -0.1863 1.0067 -24.6776 -26.4162 -28.8862 0.0002 0.0002 -1.0497 1.9824 0.2438 -2.2262 0.0002 0.0002 -1.0497 0.0003 -2.8468 -0.6836 0.0006 0.1125 -1.7024 0.0000 -2.6424 -3.6534 0.0004 -183.7198 -181.6676 -49.7909 0.0007 0.0011 0.0004 -2.7346 0.0001 -2.8242 -60.7490 -39.9081 -41.5349 -1.6234 -0.0001 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:-.0106,.0032,-.2303;1.0126,.971,.0783;1.9726,.6599,-.3618;.7434,1.948,-.3485;1.1605,1.1035,1.1695;-1.3306,.3943,-.0996;-1.5538,1.4397,-.3262;-2.0873,-.3606,-.3263;.3201,-1.3659,.0782;-.438,-2.0385,-.3485;1.2945,-1.6281,-.3618;.3719,-1.5577,1.1695; 0.000000 1.441782 0.000000 2.093210 1.100881 0.000000 2.089235 1.099616 1.780509 0.000000 2.131142 1.109188 1.789121 1.786455 0.000000 1.382895 2.419596 3.324138 2.603297 2.884294 0.000000 2.110527 2.640002 3.611725 2.352866 3.117353 1.092702 0.000000 2.110527 3.397957 4.186333 3.652832 3.863883 1.092702 1.877703 0.000000 1.441782 2.437288 2.651061 3.367940 2.827573 2.419596 3.397957 2.640002 0.000000 2.089235 3.367940 3.618317 4.157846 3.838207 2.603298 3.652833 2.352868 1.099616 0.000000 2.093210 2.651059 2.386333 3.618317 3.134388 3.324138 4.186333 3.611726 1.100881 1.780509 0.000000 2.131142 2.827575 3.134394 3.838208 2.775576 2.884292 3.863881 3.117349 1.109188 1.786455 1.789121 0.000000 C3H8N(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:0,.0784,-.192;1.2186,-.6589,.0318;1.1932,-1.6093,-.5231;2.0789,-.077,-.3293;1.3878,-.89,1.1034;0,1.4303,.0988;.9388,1.9644,-.0665;-.9389,1.9644,-.0665;-1.2186,-.6589,.0318;-2.0789,-.077,-.3293;-1.1932,-1.6093,-.5231;-1.3878,-.89,1.1034; 9.4418001 8.9029635 4.9293498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 1 0.7534 1 2 3 4 5 6 7 8 9 10 11 12 N C H H H C H H C H H H 14 13 1 1 1 13 1 1 13 1 1 1 0.07186 0.01046 -0.00026 0.00130 0.00338 0.35370 0.00067 0.00067 0.01046 0.00130 -0.00026 0.00338 23.21844 11.75468 -1.14162 5.80189 15.12772 397.62525 3.00464 3.00839 11.76091 5.80587 -1.14353 15.12604 8.28492 4.19436 -0.40736 2.07026 5.39795 141.88258 1.07213 1.07347 4.19659 2.07168 -0.40804 5.39735 7.74484 3.92094 -0.38080 1.93530 5.04606 132.63351 1.00224 1.00349 3.92302 1.93663 -0.38144 5.04550 1 2 3 4 5 6 7 8 9 10 11 12 -0.290967 0.010280 -0.001551 0.009207 -0.000793 -0.398578 0.026083 0.026092 0.010276 0.009204 -0.001555 -0.000794 -0.290596 0.004742 0.006190 -0.003580 0.005132 -0.413372 -0.023826 -0.023838 0.004748 -0.003577 0.006194 0.005134 0.581564 -0.015022 -0.004639 -0.005627 -0.004340 0.811950 -0.002257 -0.002255 -0.015024 -0.005627 -0.004640 -0.004340 1 2 3 4 5 6 7 8 9 10 11 12 -0.000001 -0.016454 -0.007681 -0.006730 -0.008655 0.000002 0.043927 -0.043919 0.016457 0.006731 0.007680 0.008656 -0.000011 -0.000171 -0.000734 -0.002697 0.004476 -0.000048 -0.018943 0.018947 0.000173 0.002698 0.000733 -0.004476 0.096363 0.004058 0.001478 0.002403 -0.004161 -0.014963 -0.014215 -0.014216 0.004058 0.002404 0.001478 -0.004162 0.0 0.9941 -0.1085 1.0 0.0 0.0 -0.0 0.1085 0.9941 -0.3011 -0.291 0.5921 -11.613 -11.222 22.835 -4.144 -4.004 8.148 -3.874 -3.743 7.617 1 N 14 -0.1975 -0.3302 0.923 0.6221 0.6854 0.3783 0.7576 -0.6489 -0.0701 -0.0164 -0.008 0.0244 -2.206 -1.067 3.273 -0.787 -0.381 1.168 -0.736 -0.356 1.092 2 C 13 0.8422 0.5299 -0.0998 0.1396 -0.0356 0.9896 -0.5208 0.8473 0.1039 -0.0063 -0.0048 0.0111 -3.36 -2.559 5.919 -1.199 -0.913 2.112 -1.121 -0.854 1.974 3 H 1 0.1845 0.7243 -0.6643 0.3976 0.5631 0.7244 0.8988 -0.3978 -0.184 -0.0075 -0.0052 0.0127 -4.001 -2.796 6.796 -1.428 -0.998 2.425 -1.334 -0.932 2.267 4 H 1 0.7507 0.3135 -0.5815 0.3404 0.5707 0.7473 -0.5662 0.7589 -0.3217 -0.0079 -0.0055 0.0134 -4.201 -2.923 7.124 -1.499 -1.043 2.542 -1.401 -0.975 2.376 5 H 1 -1.0E-4 0.9999 0.0122 1.0 1.0E-4 0.0 -0.0 -0.0122 0.9999 -0.4136 -0.3986 0.8121 -55.495 -53.485 108.98 -19.802 -19.085 38.887 -18.511 -17.841 36.352 6 C 13 -0.4887 0.87 0.0657 0.3372 0.1188 0.9339 0.8047 0.4785 -0.3514 -0.0496 -0.0109 0.0605 -26.45 -5.818 32.269 -9.438 -2.076 11.514 -8.823 -1.941 10.764 7 H 1 0.4885 0.8701 0.0658 -0.3373 0.1188 0.9339 0.8047 -0.4784 0.3515 -0.0496 -0.0109 0.0605 -26.45 -5.819 32.269 -9.438 -2.076 11.514 -8.823 -1.941 10.764 8 H 1 0.1974 -0.3301 0.9231 -0.6223 0.6854 0.3782 0.7575 0.6491 0.0701 -0.0164 -0.008 0.0244 -2.206 -1.067 3.273 -0.787 -0.381 1.168 -0.736 -0.356 1.092 9 C 13 -0.1846 0.7243 -0.6643 -0.3977 0.5631 0.7244 0.8987 0.3979 0.1841 -0.0075 -0.0052 0.0127 -4.0 -2.795 6.796 -1.427 -0.997 2.425 -1.334 -0.932 2.267 10 H 1 0.8423 -0.5297 0.0998 -0.1396 -0.0355 0.9896 0.5206 0.8475 0.1038 -0.0063 -0.0048 0.0111 -3.36 -2.559 5.919 -1.199 -0.913 2.112 -1.121 -0.854 1.974 11 H 1 5.21599611e-05 -3.89233469e-01 -7.32767940e-02 1 2 3 4 5 6 7 8 9 10 11 12 7 6 1 1 1 6 1 1 6 1 1 1 -0.032526745 0.009644108 0.031856245 0.008551876 0.006614269 0.000721870 -0.000222089 -0.000126891 -0.000699490 -0.000330817 -0.000794323 0.000070636 -0.000962073 -0.001544650 -0.004384627 0.021977997 -0.006511295 -0.045187912 0.001387749 0.004924661 0.010957913 -0.001521678 -0.004887172 0.010958863 0.003573039 -0.010205828 0.000719311 0.000154257 0.000845749 0.000072109 -0.000117107 0.000222486 -0.000699237 0.000035593 0.001818885 -0.004385681 0.045187912 0.012142979 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7535 0.7535 0.7536 0.7536 0.7536 0.7536 open 1 1 1 -173.636334747792 -173.636337590099 -0.000002842307 -173.636337783406 -0.000000193307 -173.636337789534 -0.000000006128 -173.636337791982 -0.000000002448 -173.636337792139 -0.000000000157 -173.636337792185 -0.000000000045 -173.636337792190 -0.000000000005 -173.636337792190 -0.000000000001 -173.636337792 9 0.7536 1.715591875745e+02 -6.622845595935e+02 1.867205784152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1529475258 LenY= 1529464817 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7536 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 N C H H H C H H C H H H 14 13 1 1 1 13 1 1 13 1 1 1 0.08220 -0.00062 0.00043 0.00157 0.00533 0.19632 -0.00695 -0.00695 -0.00062 0.00157 0.00043 0.00533 26.55896 -0.69530 1.93427 7.00847 23.83891 220.69609 -31.06942 -31.06941 -0.69529 7.00856 1.93421 23.83890 9.47690 -0.24810 0.69019 2.50080 8.50632 78.74985 -11.08634 -11.08634 -0.24810 2.50083 0.69017 8.50631 8.85911 -0.23193 0.64520 2.33777 7.95180 73.61629 -10.36364 -10.36364 -0.23192 2.33780 0.64518 7.95180 1 2 3 4 5 6 7 8 9 10 11 12 -0.327574 0.010528 -0.001232 0.009705 0.000406 -0.419720 0.031080 0.031080 0.010528 0.009705 -0.001232 0.000406 -0.318341 0.003860 0.005997 -0.003614 0.003566 -0.429300 -0.029911 -0.029911 0.003860 -0.003614 0.005997 0.003566 0.645915 -0.014388 -0.004764 -0.006091 -0.003972 0.849020 -0.001169 -0.001169 -0.014388 -0.006091 -0.004764 -0.003972 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 -0.014508 -0.008213 -0.007067 -0.007620 0.000000 0.048039 -0.048039 0.014508 0.007067 0.008213 0.007620 -0.000000 -0.000588 -0.001434 -0.002367 0.004282 -0.000000 -0.010249 0.010249 0.000588 0.002367 0.001434 -0.004282 0.067926 0.003410 0.001999 0.001732 -0.004098 -0.012563 -0.008097 -0.008097 0.003410 0.001732 0.001999 -0.004098 1.0 0.0 -0.0 -0.0 0.9976 -0.0699 -0.0 0.0699 0.9976 -0.3276 -0.3231 0.6507 -12.634 -12.461 25.095 -4.508 -4.447 8.955 -4.214 -4.157 8.371 1 N 14 -0.129 -0.2681 0.9547 0.6162 0.7326 0.289 0.777 -0.6256 -0.0707 -0.0153 -0.007 0.0223 -2.049 -0.939 2.987 -0.731 -0.335 1.066 -0.683 -0.313 0.997 2 C 13 0.8407 0.5367 0.0721 0.0194 -0.163 0.9864 -0.5412 0.8279 0.1475 -0.0066 -0.0051 0.0117 -3.521 -2.733 6.254 -1.256 -0.975 2.232 -1.174 -0.912 2.086 3 H 1 0.2095 0.7229 -0.6584 0.3673 0.5659 0.7382 0.9062 -0.3965 -0.147 -0.0072 -0.0059 0.0132 -3.863 -3.17 7.033 -1.378 -1.131 2.509 -1.288 -1.057 2.346 4 H 1 -0.6446 -0.1824 0.7424 0.4699 0.6715 0.573 -0.6031 0.7182 -0.3471 -0.0067 -0.0053 0.0119 -3.565 -2.808 6.374 -1.272 -1.002 2.274 -1.189 -0.937 2.126 5 H 1 -0.0 1.0 0.0098 1.0 0.0 0.0 -0.0 -0.0098 1.0 -0.4294 -0.4197 0.8491 -57.625 -56.322 113.947 -20.562 -20.097 40.659 -19.221 -18.787 38.009 6 C 13 -0.4773 0.8778 0.0401 0.1995 0.0638 0.9778 0.8558 0.4747 -0.2056 -0.0564 -0.0038 0.0602 -30.094 -2.021 32.115 -10.738 -0.721 11.46 -10.038 -0.674 10.712 7 H 1 0.4773 0.8778 0.0401 -0.1995 0.0638 0.9778 0.8558 -0.4747 0.2056 -0.0564 -0.0038 0.0602 -30.094 -2.021 32.115 -10.738 -0.721 11.46 -10.038 -0.674 10.712 8 H 1 0.129 -0.2681 0.9547 -0.6162 0.7326 0.289 0.777 0.6256 0.0707 -0.0153 -0.007 0.0223 -2.049 -0.939 2.987 -0.731 -0.335 1.066 -0.683 -0.313 0.997 9 C 13 -0.2095 0.7229 -0.6584 -0.3673 0.5659 0.7382 0.9062 0.3965 0.147 -0.0072 -0.0059 0.0132 -3.863 -3.17 7.033 -1.378 -1.131 2.509 -1.288 -1.057 2.346 10 H 1 0.8407 -0.5367 -0.0721 -0.0194 -0.163 0.9864 0.5412 0.8279 0.1475 -0.0066 -0.0051 0.0117 -3.521 -2.733 6.254 -1.256 -0.975 2.232 -1.174 -0.912 2.086 11 H 1 PT313.200S Wed Sep 4 14:24:49 2024 -14.45874 -10.32369 -10.32366 -10.29430 -1.03318 -0.80783 -0.79126 -0.66667 -0.56830 -0.56187 -0.54917 -0.48057 -0.46804 -0.45955 -0.45328 -0.37822 -0.21210 0.13603 0.18578 0.18604 0.20193 0.20411 0.22477 0.23295 0.23743 0.27294 0.33415 0.36463 0.49548 0.50512 0.51811 0.54216 0.57964 0.59776 0.61348 0.70802 0.70955 0.72139 0.73624 0.74310 0.74890 0.75109 0.76361 0.80600 0.81343 0.82535 0.86565 0.95919 1.03415 1.09511 1.13353 1.18544 1.25822 1.33620 1.37602 1.54796 1.56831 1.60883 1.61441 1.63318 1.69422 1.75884 1.75998 1.83199 1.84722 1.88734 1.89320 1.90586 1.91630 1.92022 2.01761 2.05860 2.05941 2.09426 2.18110 2.24448 2.26854 2.34563 2.35700 2.38984 2.45971 2.50466 2.51735 2.69684 2.70324 2.73197 2.76397 2.89174 2.94019 2.96284 2.98933 2.99635 3.14882 3.15649 3.28764 3.34415 -14.45388 -10.32383 -10.32380 -10.28493 -1.02123 -0.80644 -0.77728 -0.65231 -0.56360 -0.55234 -0.53778 -0.47909 -0.46413 -0.45820 -0.44564 -0.33166 0.06514 0.13705 0.18671 0.18751 0.20399 0.20993 0.22942 0.23812 0.23949 0.27475 0.33654 0.37212 0.49791 0.50538 0.52996 0.54315 0.58661 0.61083 0.64400 0.70894 0.71967 0.72113 0.73672 0.74683 0.75406 0.75513 0.76460 0.81083 0.82230 0.82807 0.87014 0.97267 1.03862 1.10555 1.13702 1.19094 1.26277 1.35084 1.38086 1.55273 1.57139 1.61017 1.61500 1.64228 1.69575 1.76261 1.76849 1.84065 1.85061 1.89001 1.90057 1.90628 1.91962 1.92196 2.03831 2.06011 2.06441 2.09977 2.21270 2.25730 2.27299 2.35248 2.37236 2.39934 2.46311 2.50503 2.52589 2.70703 2.70921 2.73451 2.77390 2.90136 2.94400 2.96503 2.99116 3.01206 3.15527 3.16380 3.29608 3.35201 2-A. 7.29338881e-07 -4.65652962e-01 -8.90927348e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.1836 -0.2265 1.2050 -24.1982 -26.6449 -28.7449 0.0000 0.0000 -0.5546 2.3312 -0.1156 -2.2156 0.0000 0.0000 -0.5546 0.0000 -3.0978 -0.5684 0.0000 0.7574 -1.4073 0.0000 -3.2071 -2.5734 0.0000 -187.7766 -184.6512 -46.3842 0.0000 0.0000 0.0000 -0.1467 -0.0000 -1.9488 -60.5242 -40.2115 -41.8281 -0.9521 -0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -173.6363378 0.753593 0. 0.750009 6.717E-9 1.791E-5 -0.0467611,1.5768535,-1.5300924,0.5274521,0.5584128,-0.1654097 C01 [X(C3H8N1)] 0.4533883 -0.1343572 -0.0340203 -0.000018888 0.000005585 -0.000035094 0.000046569 0.000021487 0.000023791 -0.000008414 -0.000000409 -0.000007032 -0.000004362 0.000000660 0.000003614 -0.000009566 -0.000004523 -0.000004464 -0.000040158 0.000011904 -0.000023322 0.000012129 -0.000002881 0.000013308 0.000011742 -0.000004192 0.000013312 0.000027341 -0.000043383 0.000023760 -0.000004021 0.000001829 0.000003629 -0.000006831 0.000004920 -0.000007039 -0.000005541 0.000009003 -0.000004462 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:-.0106,.0032,-.2303;1.0126,.971,.0783;1.9725,.6599,-.3618;.7434,1.948,-.3485;1.1605,1.1035,1.1695;-1.3306,.3943,-.0996;-1.5538,1.4397,-.3262;-2.0873,-.3606,-.3263;.3201,-1.3659,.0782;-.438,-2.0385,-.3485;1.2945,-1.6281,-.3618;.3719,-1.5577,1.1695; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 30 C1[X(C3H8N)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:-.0106,.0032,-.2303;1.0126,.971,.0783;1.9726,.6599,-.3618;.7434,1.948,-.3485;1.1605,1.1035,1.1695;-1.3306,.3943,-.0996;-1.5538,1.4397,-.3262;-2.0873,-.3606,-.3263;.3201,-1.3659,.0782;-.438,-2.0385,-.3485;1.2945,-1.6281,-.3618;.3719,-1.5577,1.1695; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 14 12 1 1 1 12 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 0 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "TMA_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 2 6 6 9 9 9 2 6 9 3 4 5 7 8 10 11 12 1.4418 1.3829 1.4418 1.1009 1.0996 1.1092 1.0927 1.0927 1.0996 1.1009 1.1092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 1 3 3 4 1 1 7 1 1 1 10 10 11 1 1 1 2 2 2 2 2 2 6 6 6 9 9 9 9 9 9 6 9 9 3 4 5 4 5 5 7 8 8 10 11 12 11 12 12 117.8571 115.3942 117.8571 110.0985 109.8565 112.6698 108.0239 108.0998 107.9547 116.488 116.488 118.4541 109.8565 110.0985 112.6698 108.0239 107.9547 108.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 9 9 9 2 2 9 9 2 2 2 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 9 9 9 9 9 9 3 4 5 3 4 5 7 8 7 8 10 11 12 10 11 12 -161.9597 -43.114 77.286 51.3272 170.1728 -69.4272 33.3211 -179.2107 179.2107 -33.3211 -170.1725 -51.3269 69.4274 43.1143 161.9599 -77.2858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00275 0.00286 0.00762 0.00834 0.01953 0.06072 0.06072 0.06129 0.06137 0.11523 0.12811 0.13479 0.15516 0.16207 0.16730 0.17125 0.17247 0.19898 0.20991 0.31778 0.31815 0.34158 0.34259 0.34598 0.34662 0.36322 0.36667 0.39854 0.39915 0.48427 Angle between quadratic step and forces= 67.60 degrees. 1 2 0.00063405 0.00000033 0.00000027 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.72457 2.61329 2.72457 2.08036 2.07797 2.09606 2.06491 2.06491 2.07797 2.08036 2.09606 2.05700 2.01401 2.05699 1.92158 1.91736 1.96646 1.88537 1.88670 1.88416 2.03310 2.03310 2.06741 1.91736 1.92158 1.96646 1.88537 1.88416 1.88670 -2.82673 -0.75248 1.34890 0.89583 2.97008 -1.21173 0.58156 -3.12782 3.12782 -0.58156 -2.97007 -0.89582 1.21174 0.75249 2.82673 -1.34889 0.00003 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00007 0.00014 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00009 -0.00033 -0.00009 -0.00003 -0.00002 -0.00015 0.00005 0.00013 0.00002 0.00003 0.00003 0.00032 -0.00002 -0.00003 -0.00015 0.00005 0.00002 0.00013 0.00046 0.00049 0.00041 0.00133 0.00136 0.00128 0.00010 0.00087 -0.00087 -0.00010 -0.00136 -0.00133 -0.00128 -0.00050 -0.00047 -0.00041 0.00014 0.00007 0.00014 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00009 -0.00033 -0.00009 -0.00003 -0.00002 -0.00015 0.00005 0.00013 0.00002 0.00003 0.00003 0.00032 -0.00002 -0.00003 -0.00015 0.00005 0.00002 0.00013 0.00046 0.00049 0.00041 0.00133 0.00136 0.00128 0.00010 0.00087 -0.00087 -0.00010 -0.00136 -0.00133 -0.00128 -0.00050 -0.00047 -0.00041 2.72471 2.61336 2.72471 2.08035 2.07796 2.09604 2.06486 2.06486 2.07796 2.08035 2.09604 2.05691 2.01368 2.05691 1.92155 1.91734 1.96631 1.88542 1.88683 1.88419 2.03313 2.03313 2.06774 1.91734 1.92155 1.96631 1.88542 1.88419 1.88683 -2.82627 -0.75199 1.34930 0.89716 2.97143 -1.21046 0.58166 -3.12695 3.12695 -0.58166 -2.97143 -0.89716 1.21046 0.75199 2.82627 -1.34930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001867 0.000634 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.667204e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 100 A 96 A 96 156 100 17 16 130.3730464141 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045906025 0.000000 1.441782 0.000000 2.093210 1.100881 0.000000 2.089235 1.099616 1.780509 0.000000 2.131142 1.109188 1.789121 1.786455 0.000000 1.382895 2.419596 3.324138 2.603297 2.884294 0.000000 2.110527 2.640002 3.611725 2.352866 3.117353 1.092702 0.000000 2.110527 3.397957 4.186333 3.652832 3.863883 1.092702 1.877703 0.000000 1.441782 2.437288 2.651061 3.367940 2.827573 2.419596 3.397957 2.640002 0.000000 2.089235 3.367940 3.618317 4.157846 3.838207 2.603298 3.652833 2.352868 1.099616 0.000000 2.093210 2.651059 2.386333 3.618317 3.134388 3.324138 4.186333 3.611726 1.100881 1.780509 0.000000 2.131142 2.827575 3.134394 3.838208 2.775576 2.884292 3.863881 3.117349 1.109188 1.786455 1.789121 0.000000 C3H8N(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:0,.0784,-.192;1.2186,-.6589,.0318;1.1932,-1.6093,-.5231;2.0789,-.077,-.3293;1.3878,-.89,1.1034;0,1.4303,.0988;.9388,1.9644,-.0665;-.9389,1.9644,-.0665;-1.2186,-.6589,.0318;-2.0789,-.077,-.3293;-1.1932,-1.6093,-.5231;-1.3878,-.89,1.1034; 9.4418001 8.9029635 4.9293498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 100 100 100 100 100 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -173.636337792190 -173.636337792 1 0.7536 1.715591877795e+02 -6.622845593645e+02 1.867205779812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1529475258 LenY= 1529464817 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7536 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3549 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=54913863. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.73D-15 2.56D-09 XBig12= 3.43D+01 2.96D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.73D-15 2.56D-09 XBig12= 1.79D+00 3.73D-01. 36 vectors produced by pass 2 Test12= 6.73D-15 2.56D-09 XBig12= 1.07D-01 1.08D-01. 36 vectors produced by pass 3 Test12= 6.73D-15 2.56D-09 XBig12= 1.89D-03 7.06D-03. 36 vectors produced by pass 4 Test12= 6.73D-15 2.56D-09 XBig12= 1.12D-05 6.65D-04. 36 vectors produced by pass 5 Test12= 6.73D-15 2.56D-09 XBig12= 1.08D-07 5.94D-05. 35 vectors produced by pass 6 Test12= 6.73D-15 2.56D-09 XBig12= 7.04D-10 4.67D-06. 10 vectors produced by pass 7 Test12= 6.73D-15 2.56D-09 XBig12= 4.08D-12 2.51D-07. 3 vectors produced by pass 8 Test12= 6.73D-15 2.56D-09 XBig12= 2.89D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 264 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.397 -0.000 49.602 -0.000 -0.245 32.804 41.408 -0.000 46.078 -0.000 0.483 34.909 1 2 3 4 5 6 7 8 9 10 11 12 N C H H H C H H C H H H 14 13 1 1 1 13 1 1 13 1 1 1 0.08220 -0.00062 0.00043 0.00157 0.00533 0.19632 -0.00695 -0.00695 -0.00062 0.00157 0.00043 0.00533 26.55897 -0.69532 1.93427 7.00848 23.83891 220.69604 -31.06939 -31.06939 -0.69530 7.00857 1.93421 23.83890 9.47690 -0.24811 0.69019 2.50080 8.50632 78.74984 -11.08633 -11.08633 -0.24810 2.50083 0.69017 8.50631 8.85912 -0.23193 0.64520 2.33778 7.95181 73.61628 -10.36363 -10.36363 -0.23193 2.33781 0.64518 7.95180 1 2 3 4 5 6 7 8 9 10 11 12 -0.327574 0.010528 -0.001232 0.009705 0.000406 -0.419720 0.031080 0.031080 0.010528 0.009705 -0.001232 0.000406 -0.318341 0.003860 0.005997 -0.003614 0.003566 -0.429300 -0.029911 -0.029911 0.003860 -0.003614 0.005997 0.003566 0.645915 -0.014388 -0.004764 -0.006091 -0.003972 0.849020 -0.001169 -0.001169 -0.014388 -0.006091 -0.004764 -0.003972 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 -0.014508 -0.008213 -0.007067 -0.007620 0.000000 0.048039 -0.048039 0.014508 0.007067 0.008213 0.007620 -0.000000 -0.000588 -0.001434 -0.002367 0.004282 -0.000000 -0.010249 0.010249 0.000588 0.002367 0.001434 -0.004282 0.067926 0.003410 0.001999 0.001732 -0.004098 -0.012563 -0.008097 -0.008097 0.003410 0.001732 0.001999 -0.004098 1.0 0.0 -0.0 -0.0 0.9976 -0.0699 -0.0 0.0699 0.9976 -0.3276 -0.3231 0.6507 -12.634 -12.461 25.095 -4.508 -4.447 8.955 -4.214 -4.157 8.371 1 N 14 -0.129 -0.2681 0.9547 0.6162 0.7326 0.289 0.777 -0.6256 -0.0707 -0.0153 -0.007 0.0223 -2.049 -0.939 2.987 -0.731 -0.335 1.066 -0.683 -0.313 0.997 2 C 13 0.8407 0.5367 0.0721 0.0194 -0.163 0.9864 -0.5412 0.8279 0.1475 -0.0066 -0.0051 0.0117 -3.521 -2.733 6.254 -1.256 -0.975 2.232 -1.174 -0.912 2.086 3 H 1 0.2095 0.7229 -0.6584 0.3673 0.5659 0.7382 0.9062 -0.3965 -0.147 -0.0072 -0.0059 0.0132 -3.863 -3.17 7.033 -1.378 -1.131 2.509 -1.288 -1.057 2.346 4 H 1 -0.6446 -0.1824 0.7424 0.4699 0.6715 0.573 -0.6031 0.7182 -0.3471 -0.0067 -0.0053 0.0119 -3.565 -2.808 6.374 -1.272 -1.002 2.274 -1.189 -0.937 2.126 5 H 1 -0.0 1.0 0.0098 1.0 0.0 0.0 -0.0 -0.0098 1.0 -0.4294 -0.4197 0.8491 -57.625 -56.322 113.947 -20.562 -20.097 40.659 -19.221 -18.787 38.009 6 C 13 -0.4773 0.8778 0.0401 0.1995 0.0638 0.9778 0.8558 0.4747 -0.2056 -0.0564 -0.0038 0.0602 -30.094 -2.021 32.115 -10.738 -0.721 11.46 -10.038 -0.674 10.712 7 H 1 0.4773 0.8778 0.0401 -0.1995 0.0638 0.9778 0.8558 -0.4747 0.2056 -0.0564 -0.0038 0.0602 -30.094 -2.021 32.115 -10.738 -0.721 11.46 -10.038 -0.674 10.712 8 H 1 0.129 -0.2681 0.9547 -0.6162 0.7326 0.289 0.777 0.6256 0.0707 -0.0153 -0.007 0.0223 -2.049 -0.939 2.987 -0.731 -0.335 1.066 -0.683 -0.313 0.997 9 C 13 -0.2095 0.7229 -0.6584 -0.3673 0.5659 0.7382 0.9062 0.3965 0.147 -0.0072 -0.0059 0.0132 -3.863 -3.17 7.033 -1.378 -1.131 2.509 -1.288 -1.057 2.346 10 H 1 0.8407 -0.5367 -0.0721 -0.0194 -0.163 0.9864 0.5412 0.8279 0.1475 -0.0066 -0.0051 0.0117 -3.521 -2.733 6.254 -1.256 -0.975 2.232 -1.174 -0.912 2.086 11 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT191.100S Wed Sep 4 14:25:07 2024 -14.45874 -10.32369 -10.32366 -10.29430 -1.03318 -0.80783 -0.79126 -0.66667 -0.56830 -0.56187 -0.54917 -0.48057 -0.46804 -0.45955 -0.45328 -0.37822 -0.21210 0.13603 0.18578 0.18604 0.20193 0.20411 0.22477 0.23295 0.23743 0.27294 0.33415 0.36463 0.49548 0.50512 0.51811 0.54216 0.57964 0.59776 0.61348 0.70802 0.70955 0.72139 0.73624 0.74310 0.74890 0.75109 0.76361 0.80600 0.81343 0.82535 0.86565 0.95919 1.03415 1.09511 1.13353 1.18544 1.25822 1.33620 1.37602 1.54796 1.56831 1.60883 1.61441 1.63318 1.69422 1.75884 1.75998 1.83199 1.84722 1.88734 1.89320 1.90586 1.91630 1.92022 2.01761 2.05860 2.05941 2.09426 2.18110 2.24448 2.26854 2.34563 2.35700 2.38984 2.45971 2.50466 2.51735 2.69684 2.70324 2.73197 2.76397 2.89174 2.94019 2.96284 2.98933 2.99635 3.14882 3.15649 3.28764 3.34415 -14.45388 -10.32383 -10.32380 -10.28493 -1.02123 -0.80644 -0.77728 -0.65231 -0.56360 -0.55234 -0.53778 -0.47909 -0.46413 -0.45820 -0.44564 -0.33166 0.06514 0.13705 0.18671 0.18751 0.20399 0.20993 0.22942 0.23812 0.23949 0.27475 0.33654 0.37212 0.49791 0.50538 0.52996 0.54315 0.58661 0.61083 0.64400 0.70894 0.71967 0.72113 0.73672 0.74683 0.75406 0.75513 0.76460 0.81083 0.82230 0.82807 0.87014 0.97267 1.03862 1.10555 1.13702 1.19094 1.26277 1.35084 1.38086 1.55273 1.57139 1.61017 1.61500 1.64228 1.69575 1.76261 1.76849 1.84065 1.85061 1.89001 1.90057 1.90628 1.91962 1.92196 2.03831 2.06011 2.06441 2.09977 2.21270 2.25730 2.27299 2.35248 2.37236 2.39934 2.46311 2.50503 2.52589 2.70703 2.70921 2.73451 2.77390 2.90136 2.94400 2.96503 2.99116 3.01206 3.15527 3.16380 3.29608 3.35201 2-A. 7.29382795e-07 -4.65653059e-01 -8.90927008e-02 4.33969909e+01 -8.86609508e-06 4.96020502e+01 -3.10003239e-07 -2.44780591e-01 3.28044095e+01 -16.3919 -11.7045 -6.7847 0.0010 0.0011 0.0011 196.1525 200.1990 282.8464 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 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 196.1519 200.1962 282.8463 348.8390 432.7392 455.2355 639.3568 882.3833 1068.2272 1090.2558 1116.2804 1140.6122 1167.3838 1367.0508 1407.4042 1439.1007 1458.7194 1461.6853 1473.6722 1482.1142 1483.5374 1547.3848 2981.2395 2986.3118 3096.9639 3098.9805 3150.9531 3152.6849 3153.5864 3275.9468 1.0320 1.0915 2.7827 1.0426 2.1060 2.2169 1.3420 3.5801 1.3029 1.4466 1.2909 1.5215 1.4342 3.1500 1.4106 1.2049 1.3381 1.0382 1.0606 1.1238 1.0690 1.9235 1.0495 1.0522 1.0854 1.0872 1.0515 1.1053 1.1051 1.1216 0.0234 0.0258 0.1312 0.0747 0.2324 0.2707 0.3232 1.6423 0.8759 1.0131 0.9478 1.1663 1.1515 3.4685 1.6462 1.4703 1.6776 1.3069 1.3571 1.4545 1.3862 2.7135 5.4959 5.5285 6.1334 6.1520 6.1511 6.4728 6.4755 7.0917 0.2987 0.0177 16.5176 6.5512 1.2111 1.7732 50.8002 6.9998 1.4426 6.3458 8.9484 13.1360 16.3429 31.5452 16.9942 2.0226 7.3228 5.5326 24.4907 7.6726 11.8104 38.1486 59.0990 109.5673 56.7755 8.2841 14.9347 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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 7 6 1 1 1 6 1 1 6 1 1 1 14.00307 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 58.06567 191.14376 202.71241 366.12155 1.0 0.0 0.0 -0.0 0.99994 -0.01081 -0.0 0.01081 0.99994 asymmetric 1 0.45313 0.42727 0.23657 9.44180 8.90296 4.92935 281348.8 282.22 288.04 406.95 501.90 622.62 654.98 919.89 1269.55 1536.94 1568.63 1606.08 1641.09 1679.60 1966.88 2024.94 2070.54 2098.77 2103.04 2120.29 2132.43 2134.48 2226.34 4289.34 4296.64 4455.84 4458.74 4533.52 4536.01 4537.31 4713.36 0.107160 0.112832 0.113776 0.078987 -173.529178 -173.523506 -173.522562 -173.557350 70.803 19.281 73.218 0.000 0.000 1.377 0.889 2.981 38.098 0.889 2.981 24.165 69.025 13.319 9.578 1 0.636 1.845 2.169 2 0.638 1.840 2.131 3 0.682 1.705 1.516 4 0.726 1.578 1.171 5 0.794 1.399 0.850 6 0.814 1.349 0.780 0.465962e-36 -36.331650 -83.656715 0.908924e+13 12.958527 29.838112 0.314202e-48 -48.502791 -111.681804 1 0.101802e+01 0.007755 0.017856 2 0.995924e+00 -0.001774 -0.004085 3 0.678714e+00 -0.168313 -0.387556 4 0.529293e+00 -0.276304 -0.636213 5 0.401779e+00 -0.396013 -0.911853 6 0.375094e+00 -0.425859 -0.980577 0.612895e+01 0.787386 1.813023 1 0.163418e+01 0.213299 0.491139 2 0.161439e+01 0.208008 0.478957 3 0.134300e+01 0.128077 0.294907 4 0.122811e+01 0.089239 0.205480 5 0.114143e+01 0.057447 0.132278 6 0.112506e+01 0.051174 0.117833 0.200000e+01 0.301030 0.693147 0.173913e+08 7.240333 16.671483 0.426362e+05 4.629778 10.660459 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.1836 -0.2265 1.2050 -24.1982 -26.6449 -28.7449 0.0000 0.0000 -0.5546 2.3312 -0.1156 -2.2156 0.0000 0.0000 -0.5546 0.0000 -3.0978 -0.5684 0.0000 0.7574 -1.4073 0.0000 -3.2071 -2.5734 0.0000 -187.7766 -184.6512 -46.3842 0.0000 0.0000 0.0000 -0.1467 -0.0000 -1.9488 -60.5242 -40.2115 -41.8281 -0.9521 -0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -173.6363378 0.753593 0. 0.750009 1.27E-9 1.791E-5 0.1071601 0.1128316 -173.5235062 -173.522562 -173.5573504 -0.0467611,1.5768536,-1.5300925,0.5274521,0.5584129,-0.1654097 C01 [X(C3H8N1)] 0.4533884 -0.1343572 -0.0340203 -0.8592477 0.0683142 -0.0135415 0.0683075 -0.6489668 0.0040074 0.2612701 -0.0774307 -0.3715945 0.4501646 0.2142616 0.0629526 0.2983853 0.2905439 0.0951274 0.0150613 0.0827557 0.3802008 -0.1212689 -0.0046276 0.0544827 0.0652698 0.0380176 -0.0521778 0.0685812 -0.0426099 0.0222885 0.0406602 0.0572672 -0.0454173 -0.0240127 -0.098959 0.0523699 -0.024297 0.069747 0.0317706 -0.0381073 -0.0477217 0.0129581 -0.088117 0.0080949 0.012556 -0.1395418 -0.0797881 -0.2033396 0.4220132 -0.1152875 -0.0569667 -0.1152906 0.0671378 0.0168901 0.0787155 -0.0233185 -0.3501998 0.0332855 -0.0169531 -0.0027169 0.0429922 -0.0929049 0.0402769 -0.0658361 0.1011009 0.129982 -0.0160688 -0.0329682 -0.0242257 -0.0929102 -0.0435458 -0.0323017 -0.1102954 -0.0489147 0.1299771 0.1685694 -0.1350079 0.0009512 -0.2191294 0.5721472 -0.1140623 -0.0324701 -0.0775941 0.3801929 -0.0159764 -0.1111801 -0.0666228 -0.0299008 -0.0423182 -0.0191729 -0.0583769 -0.0452526 0.0317658 -0.1016928 0.0953989 0.0741164 0.025501 0.0184391 0.0140694 0.0807228 -0.0016342 0.0222915 0.0376692 0.0285041 0.0040298 0.0689049 -0.0676858 -0.0175824 -0.0735337 0.1429393 -0.2033354 48.8376017|-1.6123265|43.8748043|2.0990253|-0.6218063|33.0910445 -0.000018891 0.000005586 -0.000035097 0.000046576 0.000021489 0.000023794 -0.000008414 -0.000000410 -0.000007033 -0.000004363 0.000000664 0.000003612 -0.000009567 -0.000004524 -0.000004464 -0.000040159 0.000011905 -0.000023319 0.000012129 -0.000002877 0.000013307 0.000011740 -0.000004195 0.000013311 0.000027346 -0.000043389 0.000023763 -0.000004024 0.000001827 0.000003627 -0.000006831 0.000004920 -0.000007039 -0.000005541 0.000009004 -0.000004461 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:-.0106,.0032,-.2303;1.0126,.971,.0783;1.9725,.6599,-.3618;.7434,1.948,-.3485;1.1605,1.1035,1.1695;-1.3306,.3943,-.0996;-1.5538,1.4397,-.3262;-2.0873,-.3606,-.3263;.3201,-1.3659,.0782;-.438,-2.0385,-.3485;1.2945,-1.6281,-.3618;.3719,-1.5577,1.1695; Gaussian 16 4-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C3H8N)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:-.0106,.0032,-.2303;1.0126,.971,.0783;1.9726,.6599,-.3618;.7434,1.948,-.3485;1.1605,1.1035,1.1695;-1.3306,.3943,-.0996;-1.5538,1.4397,-.3262;-2.0873,-.3606,-.3263;.3201,-1.3659,.0782;-.438,-2.0385,-.3485;1.2945,-1.6281,-.3618;.3719,-1.5577,1.1695; chk=TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 14 12 1 1 1 12 1 1 12 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 2 0 1 1 1 0 1 1 0 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 264 A 236 A 236 340 264 17 16 130.3730464141 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045906025 0.000000 1.441782 0.000000 2.093210 1.100881 0.000000 2.089235 1.099616 1.780509 0.000000 2.131142 1.109188 1.789121 1.786455 0.000000 1.382895 2.419596 3.324138 2.603297 2.884294 0.000000 2.110527 2.640002 3.611725 2.352866 3.117353 1.092702 0.000000 2.110527 3.397957 4.186333 3.652832 3.863883 1.092702 1.877703 0.000000 1.441782 2.437288 2.651061 3.367940 2.827573 2.419596 3.397957 2.640002 0.000000 2.089235 3.367940 3.618317 4.157846 3.838207 2.603298 3.652833 2.352868 1.099616 0.000000 2.093210 2.651059 2.386333 3.618317 3.134388 3.324138 4.186333 3.611726 1.100881 1.780509 0.000000 2.131142 2.827575 3.134394 3.838208 2.775576 2.884292 3.863881 3.117349 1.109188 1.786455 1.789121 0.000000 C3H8N(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:6,2,9,1/E:(2,3)/CRV:1.3/rA:12nNCHHHC3HHCHHH/rB:s1;s2;s2;s2;s1;s6;s6;s1;s9;s9;s9;/rC:0,.0784,-.192;1.2186,-.6589,.0318;1.1932,-1.6093,-.5231;2.0789,-.077,-.3293;1.3878,-.89,1.1034;0,1.4303,.0988;.9388,1.9644,-.0665;-.9389,1.9644,-.0665;-1.2186,-.6589,.0318;-2.0789,-.077,-.3293;-1.1932,-1.6093,-.5231;-1.3878,-.89,1.1034; 9.4418001 8.9029635 4.9293498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -173.739669068984 -173.761195641507 -0.021526572523 -173.828288732581 -0.067093091074 -173.828641668921 -0.000352936340 -173.828668481827 -0.000026812906 -173.828673155746 -0.000004673918 -173.828674214685 -0.000001058939 -173.828674418799 -0.000000204114 -173.828674448200 -0.000000029401 -173.828674451620 -0.000000003419 -173.828674452207 -0.000000000588 -173.828674452242 -0.000000000035 -173.828674452246 -0.000000000004 -173.828674452248 -0.000000000002 -173.828674452 14 0.7546 1.727677613453e+02 -6.637936716661e+02 1.868287800569e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572718714 LenY= 1572648577 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 N C H H H C H H C H H H 14 13 1 1 1 13 1 1 13 1 1 1 0.04160 0.00123 0.00043 0.00145 0.00566 0.09299 -0.00641 -0.00641 0.00123 0.00145 0.00043 0.00566 13.44192 1.37792 1.91727 6.47006 25.28789 104.53491 -28.63278 -28.63277 1.37794 6.47015 1.91720 25.28787 4.79641 0.49168 0.68413 2.30868 9.02335 37.30066 -10.21689 -10.21689 0.49168 2.30871 0.68411 9.02334 4.48374 0.45963 0.63953 2.15818 8.43513 34.86909 -9.55087 -9.55086 0.45963 2.15821 0.63951 8.43513 1 2 3 4 5 6 7 8 9 10 11 12 -0.352701 0.011260 -0.001193 0.009671 0.000682 -0.431115 0.028915 0.028916 0.011260 0.009671 -0.001193 0.000682 -0.341912 0.003559 0.006028 -0.003622 0.003664 -0.438991 -0.031033 -0.031034 0.003559 -0.003622 0.006028 0.003664 0.694614 -0.014819 -0.004835 -0.006049 -0.004346 0.870105 0.002118 0.002118 -0.014819 -0.006049 -0.004835 -0.004346 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 -0.014181 -0.008263 -0.006800 -0.007375 0.000000 0.046691 -0.046691 0.014181 0.006800 0.008263 0.007375 -0.000000 -0.000467 -0.001498 -0.002290 0.004226 -0.000000 -0.007224 0.007224 0.000467 0.002290 0.001498 -0.004226 0.076695 0.003571 0.002040 0.001780 -0.003717 -0.006427 -0.007022 -0.007022 0.003571 0.001780 0.002040 -0.003717 1.0 0.0 -0.0 -0.0 0.9973 -0.0734 -0.0 0.0734 0.9973 -0.3527 -0.3476 0.7003 -13.603 -13.404 27.007 -4.854 -4.783 9.637 -4.537 -4.471 9.009 1 N 14 -0.1239 -0.2676 0.9555 0.6019 0.7453 0.2868 0.7889 -0.6107 -0.0687 -0.0158 -0.0065 0.0223 -2.115 -0.875 2.99 -0.755 -0.312 1.067 -0.705 -0.292 0.997 2 C 13 0.8402 0.5338 0.0953 0.0013 -0.1778 0.9841 -0.5423 0.8267 0.15 -0.0066 -0.0052 0.0118 -3.528 -2.777 6.306 -1.259 -0.991 2.25 -1.177 -0.926 2.103 3 H 1 -0.1855 -0.6948 0.6948 0.3718 0.6049 0.7042 0.9096 -0.389 -0.1461 -0.0072 -0.0057 0.0129 -3.851 -3.057 6.908 -1.374 -1.091 2.465 -1.285 -1.02 2.304 4 H 1 -0.572 -0.1147 0.8122 0.5466 0.685 0.4817 -0.6116 0.7195 -0.3291 -0.0068 -0.0048 0.0116 -3.627 -2.58 6.207 -1.294 -0.921 2.215 -1.21 -0.861 2.07 5 H 1 -0.0 1.0 0.0049 1.0 0.0 0.0 -0.0 -0.0049 1.0 -0.439 -0.4311 0.8701 -58.913 -57.851 116.764 -21.021 -20.643 41.664 -19.651 -19.297 38.948 6 C 13 -0.4754 0.8786 0.0465 0.1776 0.044 0.9831 0.8617 0.4756 -0.177 -0.0567 5.0E-4 0.0562 -30.236 0.266 29.97 -10.789 0.095 10.694 -10.086 0.089 9.997 7 H 1 0.4754 0.8786 0.0465 -0.1776 0.044 0.9831 0.8617 -0.4756 0.177 -0.0567 5.0E-4 0.0562 -30.236 0.266 29.97 -10.789 0.095 10.694 -10.086 0.089 9.997 8 H 1 0.1239 -0.2676 0.9555 -0.6019 0.7453 0.2868 0.7889 0.6107 0.0687 -0.0158 -0.0065 0.0223 -2.115 -0.875 2.99 -0.755 -0.312 1.067 -0.705 -0.292 0.997 9 C 13 0.1855 -0.6948 0.6948 -0.3718 0.6049 0.7042 0.9096 0.389 0.1461 -0.0072 -0.0057 0.0129 -3.851 -3.057 6.908 -1.374 -1.091 2.465 -1.285 -1.02 2.304 10 H 1 0.8402 -0.5338 -0.0953 -0.0013 -0.1778 0.9841 0.5423 0.8267 0.15 -0.0066 -0.0052 0.0118 -3.528 -2.777 6.306 -1.259 -0.991 2.25 -1.177 -0.926 2.103 11 H 1 PT309.500S Wed Sep 4 14:25:35 2024 -14.45543 -10.31061 -10.31060 -10.28559 -1.04560 -0.81621 -0.80062 -0.67561 -0.57085 -0.56517 -0.55252 -0.48288 -0.47010 -0.46122 -0.45620 -0.38192 -0.21757 0.11206 0.15823 0.16583 0.17457 0.17746 0.17864 0.20263 0.21934 0.24505 0.25495 0.26606 0.26741 0.30034 0.30983 0.33093 0.38482 0.38671 0.39509 0.41124 0.43425 0.45551 0.46076 0.50061 0.51486 0.53638 0.53730 0.53790 0.54473 0.56893 0.56948 0.58633 0.59387 0.62115 0.68309 0.70117 0.75208 0.76600 0.84877 0.85747 0.85807 0.87995 0.92457 0.94150 0.97443 0.99791 1.02037 1.02041 1.03157 1.05392 1.06036 1.06163 1.08029 1.15095 1.15107 1.18589 1.21848 1.25234 1.27489 1.30081 1.30848 1.31204 1.32664 1.37612 1.39275 1.43939 1.46499 1.46752 1.48022 1.51133 1.52298 1.53543 1.54967 1.58539 1.59346 1.64280 1.64948 1.65554 1.71549 1.78150 1.80446 1.80685 1.86749 1.91649 1.93270 2.01407 2.07249 2.07583 2.16614 2.21334 2.35548 2.38609 2.51419 2.54546 2.59735 2.60345 2.65052 2.68034 2.69446 2.72331 2.73737 2.78557 2.81907 2.82905 2.85475 2.87490 2.89118 2.91489 2.93423 2.94785 2.99423 2.99535 3.00279 3.03280 3.04771 3.05355 3.09085 3.10726 3.15917 3.17474 3.17745 3.20720 3.25880 3.28093 3.31807 3.39678 3.40471 3.41638 3.42185 3.47647 3.50228 3.50947 3.53870 3.54150 3.56271 3.59912 3.61906 3.64693 3.66464 3.68848 3.70170 3.71439 3.74341 3.77039 3.82251 3.82368 3.83892 3.86714 3.89013 3.90470 3.95545 3.95862 3.97228 4.01380 4.05674 4.06217 4.10139 4.10302 4.14648 4.15209 4.18873 4.20540 4.20556 4.23595 4.23892 4.26632 4.29678 4.33880 4.35031 4.39242 4.43636 4.46648 4.52945 4.64626 4.66859 4.73557 4.73826 4.76096 4.77010 4.89636 4.90331 4.99237 5.00910 5.00988 5.04430 5.07421 5.08699 5.11413 5.12903 5.19377 5.20090 5.24987 5.27055 5.28306 5.30504 5.33450 5.35991 5.39504 5.39946 5.42833 5.45075 5.50228 5.52038 5.54726 5.60908 5.64180 5.65668 5.68643 5.69658 5.70883 5.74821 5.78936 6.00954 6.03281 6.05975 6.18691 23.35195 23.63463 23.71486 32.96387 -14.45042 -10.31074 -10.31073 -10.27668 -1.03352 -0.81491 -0.78677 -0.66089 -0.56642 -0.55600 -0.54106 -0.48131 -0.46641 -0.45974 -0.44918 -0.33719 0.04850 0.11281 0.15830 0.16697 0.17632 0.18053 0.18149 0.20804 0.21988 0.24508 0.25519 0.26780 0.26844 0.29919 0.32102 0.33164 0.38481 0.39176 0.39590 0.41572 0.44011 0.46014 0.46166 0.50367 0.51526 0.53778 0.54348 0.54470 0.54491 0.57402 0.57740 0.58952 0.60035 0.62252 0.68371 0.70051 0.75545 0.77432 0.85092 0.85838 0.86255 0.88327 0.92512 0.94217 0.98489 0.99874 1.02054 1.02190 1.03256 1.05412 1.06187 1.06521 1.08416 1.15472 1.15876 1.18963 1.22453 1.25661 1.27861 1.30809 1.31467 1.31744 1.32840 1.37908 1.39521 1.44330 1.46677 1.46979 1.48345 1.51451 1.52587 1.53615 1.55231 1.58613 1.60716 1.65073 1.65256 1.67815 1.71734 1.78663 1.80887 1.81651 1.87331 1.92439 1.94047 2.02106 2.07572 2.08731 2.17024 2.21542 2.35810 2.39280 2.51995 2.55770 2.59904 2.60582 2.65692 2.68307 2.69918 2.72738 2.74110 2.79187 2.82471 2.83725 2.85855 2.87581 2.89313 2.92712 2.94202 2.95271 2.99729 3.00184 3.01145 3.04204 3.05200 3.06785 3.09277 3.11731 3.17007 3.18494 3.18607 3.21294 3.26150 3.29356 3.33703 3.39944 3.40857 3.42431 3.42952 3.48021 3.50836 3.51148 3.54162 3.54683 3.56631 3.60039 3.62624 3.64811 3.67073 3.69204 3.70580 3.72056 3.74651 3.77454 3.82809 3.82943 3.84822 3.87022 3.89470 3.91033 3.95650 3.96461 3.97649 4.01661 4.05944 4.06496 4.10234 4.10802 4.14817 4.15777 4.19227 4.20670 4.20721 4.23848 4.24173 4.26842 4.29739 4.34070 4.35405 4.39629 4.43738 4.47120 4.53341 4.64854 4.67831 4.73864 4.74370 4.76370 4.77666 4.90473 4.90693 4.99980 5.01509 5.02416 5.04775 5.07594 5.09428 5.12183 5.13503 5.19976 5.20239 5.25107 5.27461 5.28524 5.31416 5.33733 5.36632 5.40002 5.40216 5.43232 5.45762 5.50555 5.52886 5.55212 5.61531 5.64883 5.66398 5.68894 5.69964 5.71536 5.74995 5.79378 6.01672 6.03789 6.06438 6.19359 23.36657 23.63448 23.71474 32.96956 2-A. 0.0000 -1.2211 -0.2901 1.2551 -24.4473 -27.0059 -29.2951 0.0000 0.0000 -0.6072 2.4688 -0.0898 -2.3790 0.0000 0.0000 -0.6072 0.0000 -3.5051 -0.7708 0.0000 0.8725 -1.6714 0.0000 -3.9898 -2.9252 0.0000 -191.7055 -189.9703 -50.5115 0.0000 0.0000 0.0000 0.1404 -0.0000 -2.5846 -61.7257 -41.7091 -44.2295 -1.1921 -0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 NSF 2024-09-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-173.8286745 S2=0.754551 S2-1=0. S2A=0.750013 RMSD=3.055e-09 Dipole=0.4702588,-0.1393561,-0.0571657 Quadrupole=-0.0310001,1.6715921,-1.640592,0.5531083,0.610528,-0.180849 PG=C01 [X(C3H8N1)] 0 -0.010605581 0.0031537131 -0.2302868711 0 1.0125613356 0.9709671782 0.078260457 0 1.9725495134 0.659920182 -0.3617523291 0 0.7433749122 1.9480064478 -0.3484567609 0 1.160516759 1.103511689 1.1695164205 0 -1.3305733694 0.3943130959 -0.0996015746 0 -1.5538175046 1.4396832932 -0.3262327733 0 -2.0873270681 -0.3606324484 -0.3262722102 0 0.3200572239 -1.3658703734 0.0782096651 0 -0.4379871874 -2.038478657 -0.3485472888 0 1.2945245181 -1.6280633787 -0.3617983352 0 0.3718914483 -1.5576707418 1.1694586007