Gaussian 16 GINC-NOEUD66 JRIO COMMENT EM64L-G16RevC.01 9-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 RB3PW91 GenECP FOpt #Pb3pw91 genecp opt nosymm freq=noraman int=grid=ultrafine empiricaldispersion=GD3BJ SCRF=(SMD,solvent=THF) 44.969100000000005 0 1 AuxInfo=1/0/N:1,4,5;6/CRV:1.3,2.2,3.1;/rA:6nCHHC2N1Li/rB:s1;s1;s1;s4;s1;/rC:-3.9541,-.4353,.5766;-3.8169,-1.4963,.5601;-3.7726,-.0675,1.5649;-5.1504,-.0021,.0178;-6.1762,.3694,-.4613;-2.2736,.1523,-.3348;/R:/0/N:1,4,6,5/CRV:2.2,4.1 /programmes/installation/Gaussian/G16_C01/g16/g16 /programmes/installation/Gaussian/G16_C01/g16/l1.exe "/scratch/jrio/1571115.master.lct.jussieu.fr/Gau-19279.inp" -scrdir="/scratch/jrio/1571115.master.lct.jussieu.fr/" nprocshared=16 chk=LiC.chk #P b3pw91 genecp opt nosymm freq=noraman int=grid=ultrafine empiricald 1/18=20,19=15,26=6,38=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=32201,71=1,72=20,74=-6,75=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(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=32205,71=1,72=20,74=-6,75=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 COMMENT 1 2 3 4 5 6 12 1 1 12 14 7 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 7.0160045 0 1 1 0 2 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 4 2 3 4 6 5 1.07 1.07 1.3897 2.0 1.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 2 3 3 4 1 1 1 1 1 1 3 4 6 4 6 6 109.4712 114.4107 100.1679 114.2229 100.2206 116.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A7 A8 1 1 4 4 5 5 6 6 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 6 6 6 3 3 4 4 127.2707 -112.1139 124.0412 -123.8449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 11 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01700 0.02696 0.04452 0.05653 0.06240 0.07757 0.14862 0.15990 0.37229 0.37596 0.45738 1.10994 -3.51910556e-09 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.06946 2.06949 2.66325 3.92381 2.22765 1.93383 1.95413 1.88906 1.95405 1.88792 1.84013 3.06787 3.14207 2.18396 -2.09630 2.09378 -2.09311 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00000 -0.00002 -0.00009 -0.00009 -0.00010 -0.00009 0.00041 0.00003 -0.00000 -0.00017 0.00012 0.00007 -0.00006 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00006 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00009 -0.00006 -0.00011 -0.00012 0.00041 0.00007 0.00005 -0.00017 0.00011 0.00008 -0.00003 2.06947 2.06950 2.66328 3.92385 2.22765 1.93382 1.95404 1.88901 1.95394 1.88780 1.84054 3.06794 3.14212 2.18379 -2.09618 2.09386 -2.09314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000005 0.000747 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.360957e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 4 2 3 4 6 5 1.0951 1.0951 1.4093 2.0764 1.1788 -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 2 2 2 3 3 4 1 1 1 1 1 1 3 4 6 4 6 6 110.8005 111.9634 108.2354 111.9591 108.1697 105.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 1 4 5 6 -1 175.7758 -DE/DX|=|0.0 D1 D2 D3 2 2 2 1 1 1 4 6 6 3 3 4 125.1318 -120.1089 119.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 6 1 4 2 3 5 6-31++G** 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 3 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 408 DFT=T Ex+Corr=B3PW91 ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 6 6 6 1.00e+00 60 F Grimme-D3(BJ) -0.0063353937 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 44.969100000000005 AuxInfo=1/0/N:1,4,5;6/CRV:1.3,2.2,3.1;/rA:6nCHHC2N1Li/rB:s1;s1;s1;s4;s1;/rC:-3.9541,-.4353,.5766;-3.8169,-1.4963,.5601;-3.7726,-.0675,1.5649;-5.1504,-.0021,.0178;-6.1762,.3694,-.4613;-2.2736,.1523,-.3348;/R:/0/N:1,4,6,5/CRV:2.2,4.1 0.000000 1.070000 0.000000 1.070000 1.747303 0.000000 1.389688 2.074893 2.072752 0.000000 2.581185 3.176513 3.173915 1.191498 0.000000 2.000000 2.429087 2.429885 2.902515 3.910710 0.000000 36.2073829 5.7927031 5.1503581 -0.70980 -0.46895 -0.41458 -0.34615 -0.33699 -0.29414 -0.20436 -0.00969 0.00693 0.00823 0.00824 0.03174 0.04032 0.05005 0.05328 0.05509 0.07081 0.07389 0.08390 0.09259 0.10807 0.11465 0.13480 0.15085 0.16273 0.16323 0.18097 0.19113 0.20113 0.22573 0.23804 0.25124 0.26320 0.28021 0.30428 0.32250 0.35769 0.51951 0.53738 0.54141 0.57046 0.57781 0.64342 0.74051 0.79048 0.82257 0.85335 0.90408 0.93180 0.96533 0.97917 1.03476 1.05612 1.05949 1.17654 1.19655 1.43066 1.47863 1.51404 1.55883 1.59222 1.76309 1.77877 1.88802 1.95723 1.97077 2.11644 2.18079 2.25509 2.29418 2.48523 2.54979 2.71805 2.91438 2.97433 3.01908 3.31139 3.41633 3.56969 12.4527 -0.2836 -0.1770 12.4571 -122.9145 -20.8206 -21.0068 5.2879 -5.5193 0.8541 -68.0006 34.0934 33.9072 5.2879 -5.5193 0.8541 994.5496 1.5582 -3.5569 103.9639 -40.6018 48.1899 106.8311 1.4399 -1.3105 -6.1760 -7630.9831 -46.0306 -58.8318 289.0834 -351.7993 12.1836 10.5963 -8.6419 12.4533 -557.1392 -579.6854 -19.1170 42.6817 -2.6783 1.1568 0 0 0 0 0 0 44.969100000000005 AuxInfo=1/0/N:1,4,5;6/CRV:1.3,2.2,3.1;/rA:6nCHHC2N1Li/rB:s1;s1;s1;s4;s1;/rC:-3.9298,-.4827,.6434;-3.867,-1.5759,.6271;-3.8187,-.1019,1.6641;-5.1093,-.0133,.0313;-6.0457,.4194,-.5393;-2.3732,.2747,-.5032;/R:/0/N:1,4,6,5/CRV:2.2,4.1 0.000000 1.095113 0.000000 1.095126 1.802871 0.000000 1.409333 2.083263 2.083221 0.000000 2.586409 3.176234 3.175902 1.178821 0.000000 2.076389 2.633204 2.632271 2.802671 3.675562 0.000000 26.4612607 6.4349520 5.3558827 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= 88 88 88 88 88 MxSgAt= 6 MxSgA2= 6. 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. 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= 88 88 88 88 88 MxSgAt= 6 MxSgA2= 6. 1 4.89925355e+00 -1.11584969e-01 -6.96222379e-02 1 2 3 4 5 6 6 1 1 6 7 3 0.004506814 0.005223777 -0.007346914 -0.000895977 -0.018257314 -0.002746917 0.000136251 0.008712507 0.016322836 -0.033039369 0.007043934 -0.008884057 0.023572160 -0.005864156 0.007363497 0.005720121 0.003141252 -0.004708445 0.033039369 0.012280906 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) Closed 1 1 1 -139.651373739681 -139.651374068196 -0.000000328515 -139.651374071038 -0.000000002842 -139.651374075687 -0.000000004649 -139.651374076892 -0.000000001205 -139.651374076912 -0.000000000020 -139.651374076916 -0.000000000004 -139.651374076915 0.000000000001 -139.651374077 8 1.385415703148e+02 -4.552184355572e+02 1.123763384475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 98465539 LenY= 98457354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT843.300S Thu Jan 9 11:06:57 2025 Mulliken charges: 1 1 2 3 4 5 6 C H H C N Li -0.513428 0.137382 0.137058 0.286799 -0.673992 0.626182 -0.00000 -0.70362 -0.45581 -0.40996 -0.34900 -0.33718 -0.29722 -0.20599 -0.00962 0.00706 0.00842 0.00851 0.03196 0.04307 0.04870 0.05354 0.05442 0.06951 0.07352 0.08444 0.09355 0.10776 0.11116 0.13432 0.15004 0.16035 0.16289 0.18169 0.19784 0.19927 0.23118 0.23317 0.24723 0.25188 0.27045 0.29615 0.31338 0.34675 0.48781 0.53435 0.53679 0.57388 0.58530 0.63721 0.73706 0.79390 0.80698 0.84971 0.89174 0.91784 0.93497 0.97330 1.03218 1.04501 1.04851 1.16551 1.20049 1.43945 1.44896 1.51000 1.54798 1.58225 1.77981 1.80457 1.87223 1.95354 1.98749 2.08764 2.14262 2.24643 2.29951 2.45402 2.50201 2.70778 2.89231 2.96435 2.99711 3.26525 3.40046 3.50437 Mulliken charges: 1 1 2 3 4 5 6 C H H C N Li -0.521545 0.142287 0.142161 0.218697 -0.668477 0.686876 -0.00000 4.45326853e+00 1.02105774e-01 -3.49654792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.3191 0.2595 -0.8887 11.3569 -113.9830 -20.7059 -20.5667 4.3564 -4.3778 0.6172 -62.2311 31.0460 31.1851 4.3564 -4.3778 0.6172 927.3085 1.7237 -3.8367 102.7157 -40.2181 48.7292 105.1848 1.6320 -1.3747 -6.1496 -7085.1881 -49.9640 -66.6452 296.5626 -371.1484 12.7337 13.3647 -10.3023 15.5251 -544.8296 -569.5150 -21.3672 46.7588 -3.4114 1.2456 0 -139.6513741 3.135E-9 7.209E-6 -46.2673198,23.0819388,23.1853809,3.2388748,-3.2547948,0.4588395 C01 [X(C2H2Li1N1)] 4.4532685 0.1021058 -0.3496548 0.000006653 -0.000008313 0.000001660 -0.000012712 0.000000556 0.000000701 -0.000008225 0.000004959 -0.000000030 0.000006919 -0.000001917 0.000001128 -0.000003083 0.000011131 -0.000012269 0.000010448 -0.000006416 0.000008810 44.969100000000005 AuxInfo=1/0/N:1,4,5;6/CRV:1.3,2.2,3.1;/rA:6nCHHC2N1Li/rB:s1;s1;s1;s4;s1;/rC:-3.9298,-.4827,.6434;-3.867,-1.5759,.6271;-3.8187,-.1019,1.6641;-5.1093,-.0133,.0313;-6.0457,.4194,-.5393;-2.3732,.2747,-.5032;/R:/0/N:1,4,6,5/CRV:2.2,4.1 Gaussian 16 GINC-NOEUD66 JRIO COMMENT EM64L-G16RevC.01 RB3PW91 GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3PW91/GenECP Freq 0 0 0 0 0 0 44.969100000000005 AuxInfo=1/0/N:1,4,5;6/CRV:1.3,2.2,3.1;/rA:6nCHHC2N1Li/rB:s1;s1;s1;s4;s1;/rC:-3.9298,-.4827,.6434;-3.867,-1.5759,.6271;-3.8187,-.1019,1.6641;-5.1093,-.0133,.0313;-6.0457,.4194,-.5393;-2.3732,.2747,-.5032;/R:/0/N:1,4,6,5/CRV:2.2,4.1 COMMENT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 12 1 1 12 14 7 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 7.0160045 0 1 1 0 2 3 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 1.3500000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Structure from the checkpoint file: "LiC.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 4 2 3 4 6 5 1.0951 1.0951 1.4093 2.0764 1.1788 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 2 2 2 3 3 4 1 1 1 1 1 1 3 4 6 4 6 6 110.8005 111.9634 108.2354 111.9591 108.1697 105.4319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A7 A8 1 1 4 4 5 5 6 6 -1 -2 175.7758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0274 D1 D2 D3 D4 2 2 2 3 1 1 1 1 4 6 6 6 3 3 4 4 125.1318 -120.1089 119.9648 -119.9263 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. 0.01456 0.01515 0.02358 0.04876 0.05307 0.06158 0.08340 0.14248 0.34165 0.34435 0.40263 1.11847 Angle between quadratic step and forces= 47.49 degrees. 1 2 0.00032297 0.00000005 0.00000005 0.00000003 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 2.06946 2.06949 2.66325 3.92381 2.22765 1.93383 1.95413 1.88906 1.95405 1.88792 1.84013 3.06787 3.14207 2.18396 -2.09630 2.09378 -2.09311 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00003 0.00000 -0.00000 -0.00008 0.00017 -0.00013 -0.00035 0.00041 0.00007 0.00001 -0.00017 0.00010 0.00021 0.00011 -0.00000 0.00001 0.00003 0.00003 0.00000 -0.00000 -0.00008 0.00017 -0.00013 -0.00035 0.00041 0.00007 0.00001 -0.00017 0.00010 0.00021 0.00011 2.06946 2.06950 2.66328 3.92383 2.22765 1.93383 1.95405 1.88923 1.95393 1.88757 1.84055 3.06794 3.14208 2.18380 -2.09619 2.09399 -2.09300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000005 0.000753 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.714748e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 4 2 3 4 6 5 1.0951 1.0951 1.4093 2.0764 1.1788 -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 2 2 2 3 3 4 1 1 1 1 1 1 3 4 6 4 6 6 110.8005 111.9634 108.2354 111.9591 108.1697 105.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A7 1 4 5 6 -1 175.7758 -DE/DX|=|0.0 D1 D2 D3 2 2 2 1 1 1 4 6 6 3 3 4 125.1318 -120.1089 119.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0064140918 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.095113 0.000000 1.095126 1.802871 0.000000 1.409333 2.083263 2.083221 0.000000 2.586409 3.176234 3.175902 1.178821 0.000000 2.076389 2.633204 2.632271 2.802671 3.675562 0.000000 26.4612607 6.4349520 5.3558827 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. 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= 88 88 88 88 88 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -139.651374076915 -139.651374077 1 1.385415703584e+02 -4.552184353667e+02 1.123763382134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 98465539 LenY= 98457354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 1894 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=20948663. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 4.11D-15 4.76D-09 XBig12= 5.45D+01 2.80D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.11D-15 4.76D-09 XBig12= 1.87D+01 1.20D+00. 18 vectors produced by pass 2 Test12= 4.11D-15 4.76D-09 XBig12= 2.20D-01 1.12D-01. 18 vectors produced by pass 3 Test12= 4.11D-15 4.76D-09 XBig12= 8.15D-04 7.15D-03. 18 vectors produced by pass 4 Test12= 4.11D-15 4.76D-09 XBig12= 1.45D-06 2.31D-04. 13 vectors produced by pass 5 Test12= 4.11D-15 4.76D-09 XBig12= 1.98D-09 7.25D-06. 4 vectors produced by pass 6 Test12= 4.11D-15 4.76D-09 XBig12= 2.57D-12 3.19D-07. 1 vectors produced by pass 7 Test12= 4.11D-15 4.76D-09 XBig12= 3.21D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 108 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.534 -11.519 38.477 14.918 -6.308 41.938 72.786 -15.431 40.407 20.113 -8.075 44.743 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT232.600S Thu Jan 9 11:07:12 2025 -0.70362 -0.45581 -0.40996 -0.34900 -0.33718 -0.29722 -0.20599 -0.00962 0.00706 0.00842 0.00851 0.03196 0.04307 0.04870 0.05354 0.05442 0.06951 0.07352 0.08444 0.09355 0.10776 0.11116 0.13432 0.15004 0.16035 0.16289 0.18169 0.19784 0.19927 0.23118 0.23317 0.24723 0.25188 0.27045 0.29615 0.31338 0.34675 0.48781 0.53435 0.53679 0.57388 0.58530 0.63721 0.73706 0.79390 0.80698 0.84971 0.89174 0.91784 0.93497 0.97330 1.03218 1.04501 1.04851 1.16551 1.20049 1.43945 1.44896 1.51000 1.54798 1.58225 1.77981 1.80457 1.87223 1.95354 1.98749 2.08764 2.14262 2.24643 2.29951 2.45402 2.50201 2.70778 2.89231 2.96435 2.99711 3.26525 3.40046 3.50437 Mulliken charges: 1 1 2 3 4 5 6 C H H C N Li -0.521545 0.142287 0.142161 0.218697 -0.668477 0.686876 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 C C N Li -0.237097 0.218697 -0.668477 0.686876 -0.00000 4.45326865e+00 1.02105728e-01 -3.49654733e-01 6.45336509e+01 -1.15185932e+01 3.84770377e+01 1.49179491e+01 -6.30813808e+00 4.19379320e+01 -24.1541 0.0001 0.0006 0.0008 5.2073 25.2505 108.1627 345.0935 441.3726 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 107.9542 345.0822 441.3702 491.5874 567.2977 786.3719 1034.8866 1093.5721 1416.3509 2215.0399 3079.7378 3144.8377 7.4590 1.2844 2.9632 7.0947 3.4561 1.5108 4.8976 1.3587 1.1516 12.1428 1.0557 1.1064 0.0512 0.0901 0.3401 1.0102 0.6553 0.5504 3.0905 0.9573 1.3612 35.1021 5.8993 6.4472 89.9086 68.2220 43.9448 59.5147 39.1629 328.6971 51.0709 2.7870 13.5802 620.4426 6.1159 9.7272 0.05 0.17 -0.25 0.06 0.17 -0.21 0.06 0.15 -0.24 -0.09 0.06 -0.08 -0.30 -0.09 0.15 0.66 -0.25 0.33 -0.00 -0.07 -0.05 -0.26 -0.09 0.64 0.28 0.56 -0.31 -0.00 -0.07 -0.05 0.00 0.05 0.04 0.00 0.08 0.06 -0.00 -0.11 -0.08 -0.62 -0.15 -0.02 0.62 -0.09 -0.16 0.01 0.28 0.20 -0.01 -0.15 -0.10 -0.00 0.05 0.04 -0.15 -0.10 0.14 -0.17 -0.10 0.21 -0.16 -0.15 0.17 -0.24 -0.14 0.21 0.05 0.08 -0.12 0.62 0.28 -0.42 0.08 0.10 -0.14 0.57 0.13 -0.23 0.56 0.14 -0.21 -0.22 -0.16 0.24 0.10 0.08 -0.11 -0.11 -0.09 0.13 -0.16 -0.06 0.09 0.62 0.02 -0.31 0.62 0.25 -0.14 0.06 0.04 -0.05 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.37 -0.16 0.21 0.43 -0.17 0.34 0.43 -0.28 0.26 -0.13 0.08 -0.10 -0.26 0.11 -0.14 -0.02 -0.01 0.01 -0.00 -0.10 -0.07 0.64 -0.05 0.28 -0.63 0.27 -0.12 0.00 0.11 0.07 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.07 0.05 -0.06 0.27 0.05 0.65 0.25 -0.64 0.17 0.02 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.08 0.05 -0.07 -0.13 0.06 0.03 -0.14 -0.05 -0.04 0.63 -0.29 0.38 -0.45 0.21 -0.27 -0.00 -0.00 0.00 0.01 -0.04 0.05 -0.05 0.70 0.03 -0.08 -0.26 -0.65 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.05 -0.05 0.70 0.00 0.08 0.24 0.66 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 1 6 7 3 298.150 1.00000 1 2 3 4 5 6 6 1 1 6 7 3 12.00000 1.00783 1.00783 12.00000 14.00307 7.01600 47.03473 68.20315 280.45916 336.96429 0.97272 -0.23046 0.02651 -0.15389 -0.55553 0.81713 0.17359 0.79892 0.57584 asymmetric 1 1.26994 0.30883 0.25704 26.46126 6.43495 5.35588 88069.6 155.32 496.50 635.03 707.28 816.21 1131.41 1488.97 1573.41 2037.81 3186.95 4431.06 4524.72 0.033544 0.038291 0.039235 0.007051 -139.617830 -139.613083 -139.612139 -139.644324 24.028 14.645 67.738 0.000 0.000 0.000 0.889 2.981 37.470 0.889 2.981 23.381 22.250 8.684 6.886 1 0.606 1.943 3.305 2 0.723 1.585 1.189 3 0.801 1.380 0.822 4 0.847 1.269 0.679 5 0.923 1.102 0.509 0.571444e-03 -3.243027 -7.467345 0.153498e+13 12.186102 28.059537 0.156826e-14 -14.804583 -34.088812 1 0.189802e+01 0.278302 0.640814 2 0.536351e+00 -0.270551 -0.622966 3 0.391241e+00 -0.407556 -0.938431 4 0.336819e+00 -0.472604 -1.088210 5 0.272019e+00 -0.565401 -1.301884 0.421256e+01 0.624546 1.438069 1 0.246278e+01 0.391425 0.901290 2 0.123326e+01 0.091055 0.209662 3 0.113488e+01 0.054949 0.126525 4 0.110287e+01 0.042523 0.097912 5 0.106920e+01 0.029061 0.066915 0.100000e+01 0.000000 0.000000 0.126789e+08 7.103082 16.355450 0.287392e+05 4.458475 10.266017 COMMENT ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.3191 0.2595 -0.8887 11.3569 -113.9830 -20.7059 -20.5667 4.3564 -4.3778 0.6172 -62.2311 31.0460 31.1851 4.3564 -4.3778 0.6172 927.3085 1.7237 -3.8367 102.7157 -40.2181 48.7292 105.1848 1.6320 -1.3747 -6.1496 -7085.1882 -49.9640 -66.6452 296.5626 -371.1484 12.7337 13.3647 -10.3023 15.5251 -544.8296 -569.5150 -21.3672 46.7588 -3.4114 1.2456 0 -139.6513741 1.413E-9 7.211E-6 0.0335439 0.0382907 -139.6130834 -139.6121392 -139.6443235 -46.2673211,23.0819395,23.1853816,3.2388751,-3.2547953,0.4588394 C01 [X(C2H2Li1N1)] 4.4532686 0.1021057 -0.3496547 -1.5323055 0.2431445 -0.2846126 0.1112415 -0.4096167 0.1901718 -0.1008144 0.1829941 -0.5291117 0.2386455 -0.1081092 -0.0848236 0.0648381 -0.1352159 0.0125315 -0.1892932 0.0624364 0.1011479 0.2480396 0.1079544 0.0598674 0.1491639 0.0864638 -0.0293647 -0.1400691 -0.0689491 -0.1305659 1.4560943 -0.494407 0.6317364 -0.7141266 0.2443814 -0.3688569 0.9423339 -0.3784727 0.455922 -1.3034726 0.2708139 -0.3494448 0.4096488 -0.6718463 0.1683968 -0.5445904 0.1742832 -0.761845 0.8929987 -0.0193966 0.0272773 -0.0207657 0.8858337 0.0271215 0.0324332 0.0277081 0.8644528 64.5336509|-11.5185932|38.4770377|14.9179491|-6.3081381|41.937932 0.000006650 -0.000008315 0.000001663 -0.000012711 0.000000558 0.000000700 -0.000008224 0.000004960 -0.000000033 0.000006928 -0.000001923 0.000001136 -0.000003091 0.000011136 -0.000012276 0.000010449 -0.000006416 0.000008810 44.969100000000005 AuxInfo=1/0/N:1,4,5;6/CRV:1.3,2.2,3.1;/rA:6nCHHC2N1Li/rB:s1;s1;s1;s4;s1;/rC:-3.9298,-.4827,.6434;-3.867,-1.5759,.6271;-3.8187,-.1019,1.6641;-5.1093,-.0133,.0313;-6.0457,.4194,-.5393;-2.3732,.2747,-.5032;/R:/0/N:1,4,6,5/CRV:2.2,4.1