Gaussian 16 GINC-C0171 OSASU81 Checking optimization ES64L-G16RevC.02 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 3 3 11 11 93 (5D, 7F) def2TZVP 1 1 D*H[O(C),C*(O.O)] D*H[O(C),C*(O.O)] RM06L def2TZVP FOpt #p optfreq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD, iterative) scf=xqc 44.0095 0 1 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:-.7652,1.5514,0;.4932,1.5514,0;-2.0236,1.5514,0; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1924764/Gau-628429.inp" -scrdir="/tmp/slurmtmp.1924764/" nprocshared=28 mem=110gb chk=run.chk #p opt freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD, iterative) scf=xq 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53,140=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=4/2,8 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=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53,140=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 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 Checking optimization 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. R1 R2 1 1 2 3 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 2 1 1 3 3 -2 -3 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 0.10000e-02 0.10000e-05 F 28 5 10 10 4 23 14 14 AG B1G B2G B3G AU B1U B2U B3U 23 5 9 9 4 19 12 12 AG B1G B2G B3G AU B1U B2U B3U 153 108 53.8260354401 2 2.25e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1896 LenC2= 559 LenP2D= 1661. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 93 RedAO= T EigKep= 8.89D-04 NBF= 23 5 9 9 4 19 12 12 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 9 9 4 19 12 12 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03565 0.03565 0.80209 1.15117 R1 R2 A1 A2 2.18941 2.18941 3.14159 3.14159 0.00007 0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00006 0.00006 0.00000 0.00000 2.18947 2.18947 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000050 0.000061 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.365227e-09 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.1586 1.1586 -DE/DX = 0.0001|-DE/DX = 0.0001 A1 2 1 3 -2 -1 180.0 -DE/DX|=|0.0 1 PCM SMD-Coulomb. Total charges None Iterative solution Ethanol 24.852000 1.852593 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:-.7652,1.5514,0;.4932,1.5514,0;-2.0236,1.5514,0; 0.000000 1.258400 0.000000 1.258400 2.516800 0.000000 CO2 D*H 8 D2H 8 C2 2 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:;0,0,1.2584;0,0,-1.2584; 0.0000000 9.9762623 9.9762623 -19.05693 -19.05692 -10.25566 -1.08070 -1.04435 -0.54373 -0.47391 -0.43947 -0.43947 -0.33087 -0.33087 -0.04099 -0.04099 0.00512 0.19721 0.22441 0.23229 0.23229 0.39131 0.42733 0.45653 0.45653 0.58014 0.58014 0.60475 0.60476 0.65672 0.67703 0.77127 0.89142 0.89142 1.22286 1.33119 1.33119 1.39610 1.39610 1.42739 1.62128 1.62128 1.77903 1.81172 1.81172 2.08329 2.08329 2.15252 2.26393 2.67611 2.67611 2.71359 2.71359 2.74199 2.74199 2.85722 2.88218 2.88219 2.88413 2.88413 3.11131 3.16102 3.16102 3.39264 3.40679 3.81730 3.81730 4.37117 5.11092 5.21570 5.21570 5.25282 5.25282 5.26311 5.26311 5.72060 5.72060 5.79689 5.88032 5.88032 6.35700 6.35702 6.36829 6.36831 6.51794 6.51794 6.65896 7.01546 7.01546 7.04855 7.04855 7.22530 7.32657 23.01883 43.77269 44.11987 1-SGG. -0.0000 0.0000 0.0000 0.0000 -14.9310 -14.9310 -19.3809 0.0000 0.0000 0.0000 1.4833 1.4833 -2.9666 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -11.5625 -11.5625 -115.6785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8542 -21.1018 -21.1018 0.0000 0.0000 -0.0000 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:-.7652,1.5514,0;.3934,1.5514,0;-1.9238,1.5514,0; 0.000000 1.158588 0.000000 1.158588 2.317176 0.000000 CO2 D*H 8 D2H 8 C2 2 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:;0,0,1.1586;0,0,-1.1586; 0.0000000 11.7692069 11.7692069 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= 108 108 108 108 108 MxSgAt= 3 MxSgA2= 3. 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1896 LenC2= 559 LenP2D= 1669. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 93 RedAO= T EigKep= 4.70D-04 NBF= 23 5 9 9 4 19 12 12 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 9 9 4 19 12 12 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= 108 108 108 108 108 MxSgAt= 3 MxSgA2= 3. 1 = 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (PIU)|(PIU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU)|(PIG)|(PIG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(SGG)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTU)|(DLTU)|(SGU)|(DLTG)|(DLTG)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PHIU)|(PHIU)|(PIG)|(PIG)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGU)|(PIG)|(PIG)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PHIG)|(PHIG)|(PHIU)|(PHIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG) -1.42847844e-16 1.25678103e-33 0.00000000e+00 1 2 3 6 8 8 0.000000003 0.000000000 0.000000000 -0.156395542 -0.000000000 -0.000000000 0.156395539 -0.000000000 -0.000000000 0.156395542 0.073725565 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -188.648810266059 -188.648824683296 -0.000014417237 -188.648827566470 -0.000002883175 -188.648827925242 -0.000000358771 -188.648827923830 0.000000001412 -188.648827927721 -0.000000003892 -188.648827928441 -0.000000000719 -188.648827928 7 1.880427238859e+02 -5.612903386212e+02 1.261270360578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762664027 LenY= 14762651922 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. (Enter /apps/gaussian/g16c02/g16/l716.exe) PT200.800S Wed Jul 9 17:08:10 2025 Mulliken charges: 1 1 2 3 C O O 0.850808 -0.425404 -0.425404 -0.00000 -19.03506 -19.03506 -10.21577 -1.12013 -1.08154 -0.52436 -0.47504 -0.47033 -0.47033 -0.33398 -0.33398 0.02208 0.02208 0.04862 0.19488 0.22116 0.22116 0.28940 0.38366 0.44097 0.45641 0.45641 0.59296 0.59296 0.60193 0.60194 0.67319 0.75777 0.93275 0.97444 0.97444 1.29111 1.30992 1.30992 1.35448 1.39667 1.39668 1.67864 1.67864 1.71416 1.91537 1.91537 2.03059 2.03059 2.26393 2.46521 2.66750 2.66750 2.77422 2.77422 2.77564 2.77564 2.86791 2.86791 2.95805 2.98150 2.98150 3.12403 3.37275 3.41802 3.41802 3.68905 3.89451 3.89451 4.92065 4.95932 5.20780 5.20780 5.28102 5.28102 5.31899 5.31900 5.94143 5.94144 6.13326 6.26335 6.26335 6.39949 6.39949 6.42822 6.42822 6.59133 6.59133 6.90007 6.90007 6.98920 7.18767 7.18767 7.52375 7.68662 24.08814 44.08298 44.24364 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.805386 -0.402693 -0.402693 -0.00000 1-SGG. -1.29442318e-16 -1.99649392e-33 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.0000 0.0000 -14.4428 -14.4428 -19.1668 -0.0000 0.0000 0.0000 1.5747 1.5747 -3.1493 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -10.7465 -10.7465 -101.0859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.5822 -18.1903 -18.1903 0.0000 0.0000 -0.0000 (PIU)|(PIU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU)|(PIG)|(PIG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGG)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTU)|(DLTU)|(SGU)|(DLTG)|(DLTG)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(SGG)|(PHIU)|(PHIU)|(PIU)|(PIU)|(PIG)|(PIG)|(SGG)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGU)|(PIG)|(PIG)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PHIG)|(PHIG)|(PHIU)|(PHIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG) (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(SGU)|(PIG)|(PIG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGG)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(SGU)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(SGG)|(PHIU)|(PHIU)|(PIU)|(PIU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(SGG)|(DLTU)|(DLTU)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU)|(PHIG)|(PHIG)|(PHIU)|(PHIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIU)|(PIU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG) (SGG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (SGG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) 0 1-SGG -188.6488279 1.863E-9 3.342E-5 -2.3414363,1.1707181,1.1707181,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. -0.000000001 -0.000000000 0.000000000 0.000070893 0.000000000 -0.000000000 -0.000070893 0.000000000 -0.000000000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:-.7652,1.5514,0;.3934,1.5514,0;-1.9238,1.5514,0; Gaussian 16 GINC-C0171 OSASU81 Checkingoptimization ES64L-G16RevC.02 1 D*H[O(C),C*(O.O)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:-.7652,1.5514,0;.3934,1.5514,0;-1.9238,1.5514,0; Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 12 16 16 12.0000000 15.9949146 15.9949146 0 0 0 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 1 1 2 3 1.1586 1.1586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 2 1 1 3 3 -2 -3 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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. 0.18050 0.18050 0.97145 1.16487 R1 R2 A1 A2 2.18941 2.18941 3.14159 3.14159 0.00007 0.00007 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 0.00000 -0.00000 0.00006 0.00006 0.00000 0.00000 2.18947 2.18947 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000050 0.000061 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.314456e-09 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.1586 1.1586 -DE/DX = 0.0001|-DE/DX = 0.0001 A1 2 1 3 -2 -1 180.0 -DE/DX|=|0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 5 10 10 4 23 14 14 AG B1G B2G B3G AU B1U B2U B3U 23 5 9 9 4 19 12 12 AG B1G B2G B3G AU B1U B2U B3U 93 153 108 11 11 58.4631300319 3 3 2 2.25e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.158588 0.000000 1.158588 2.317176 0.000000 CO2 D*H 8 D2H 8 C2 2 0 0 0 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:;0,0,1.1586;0,0,-1.1586; 0.0000000 11.7692069 11.7692069 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1896 LenC2= 559 LenP2D= 1669. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 93 RedAO= T EigKep= 4.70D-04 NBF= 23 5 9 9 4 19 12 12 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 23 5 9 9 4 19 12 12 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= 108 108 108 108 108 MxSgAt= 3 MxSgA2= 3. 1 (SGG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(SGU)|(PIG)|(PIG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGG)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(SGU)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(SGG)|(PHIU)|(PHIU)|(PIU)|(PIU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(SGG)|(DLTU)|(DLTU)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU)|(PHIG)|(PHIG)|(PHIU)|(PHIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIU)|(PIU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG) Closed 1 1 1 -188.648827927593 -188.648827928 1 1.880427244423e+02 -5.612903395324e+02 1.261270364135e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762664027 LenY= 14762651922 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. Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 881 words used for storage of precomputed grid. Keep J ints in memory in symmetry-blocked form, NReq=35670810. 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= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.00D-14 1.11D-08 XBig12= 3.28D+01 3.82D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-14 1.11D-08 XBig12= 1.93D+01 1.97D+00. 9 vectors produced by pass 2 Test12= 1.00D-14 1.11D-08 XBig12= 1.97D-01 1.61D-01. 9 vectors produced by pass 3 Test12= 1.00D-14 1.11D-08 XBig12= 1.10D-03 1.07D-02. 9 vectors produced by pass 4 Test12= 1.00D-14 1.11D-08 XBig12= 2.09D-06 4.23D-04. 9 vectors produced by pass 5 Test12= 1.00D-14 1.11D-08 XBig12= 9.30D-09 2.80D-05. 7 vectors produced by pass 6 Test12= 1.00D-14 1.11D-08 XBig12= 2.13D-10 4.24D-06. 1 vectors produced by pass 7 Test12= 1.00D-14 1.11D-08 XBig12= 1.32D-12 3.10D-07. 1 vectors produced by pass 8 Test12= 1.00D-14 1.11D-08 XBig12= 5.12D-15 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 8.94D-16 Solved reduced A of dimension 63 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 18.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 11.776 -0.000 11.776 -0.000 -0.000 32.283 13.493 -0.000 13.493 -0.000 -0.000 52.128 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT141.900S Wed Jul 9 17:08:18 2025 -19.03506 -19.03506 -10.21577 -1.12013 -1.08154 -0.52436 -0.47504 -0.47033 -0.47033 -0.33398 -0.33398 0.02208 0.02208 0.04862 0.19488 0.22116 0.22116 0.28940 0.38366 0.44097 0.45641 0.45641 0.59296 0.59296 0.60193 0.60194 0.67319 0.75777 0.93275 0.97444 0.97444 1.29111 1.30992 1.30992 1.35448 1.39667 1.39668 1.67864 1.67864 1.71416 1.91537 1.91537 2.03059 2.03059 2.26393 2.46521 2.66750 2.66750 2.77422 2.77422 2.77564 2.77564 2.86791 2.86791 2.95805 2.98150 2.98150 3.12403 3.37275 3.41802 3.41802 3.68905 3.89451 3.89451 4.92065 4.95932 5.20780 5.20780 5.28102 5.28102 5.31899 5.31900 5.94143 5.94144 6.13326 6.26335 6.26335 6.39949 6.39949 6.42822 6.42822 6.59133 6.59133 6.90007 6.90007 6.98920 7.18767 7.18767 7.52375 7.68662 24.08814 44.08298 44.24364 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.805386 -0.402693 -0.402693 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C O O 0.805386 -0.402693 -0.402693 -0.00000 1-SGG. -1.29442326e-16 -3.70448966e-34 2.18891359e-16 1.17761037e+01 -9.23052397e-13 1.17761037e+01 -6.21352335e-13 -3.53585257e-12 3.22831380e+01 -28.9474 -28.9474 -0.0010 -0.0010 0.0007 675.1975 675.1975 1387.2425 2425.5475 1 2 3 4 PIU|PIU|SGG|SGU 675.1975 675.1975 1387.2425 2425.5475 12.8774 12.8774 15.9949 12.8774 3.4589 3.4589 18.1358 44.6372 41.8180 41.8180 0.0000 1095.9578 0.88 0.00 0.00 -0.33 -0.00 -0.00 -0.33 -0.00 -0.00 -0.00 0.88 0.00 0.00 -0.33 0.00 0.00 -0.33 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.71 -0.00 0.00 -0.71 -0.00 -0.00 0.88 0.00 0.00 -0.33 0.00 0.00 -0.33 6 8 8 298.150 1.00000 1 2 3 6 8 8 12.00000 15.99491 15.99491 43.98983 0.00000 153.34433 153.34433 -0.0 1.0 -0.0 0.0 0.0 1.0 1.0 0.0 -0.0 2 0.56483 30882.7 971.46 971.46 1995.93 3489.82 0.011763 0.014377 0.015321 -0.008925 -188.637065 -188.634451 -188.633507 -188.657753 9.022 6.836 51.030 0.000 0.000 0.000 0.889 2.981 37.270 0.592 1.987 13.067 7.541 1.868 0.693 0.127395e+05 4.105152 9.452463 0.327770e+10 9.515569 21.910407 0.420906e-05 -5.375815 -12.378271 0.108293e+01 0.034602 0.079673 0.100000e+01 0.000000 0.000000 0.114679e+08 7.059482 16.255059 0.263928e+03 2.421485 5.575675 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.0000 0.0000 -14.4428 -14.4428 -19.1668 0.0000 0.0000 0.0000 1.5747 1.5747 -3.1493 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -10.7465 -10.7465 -101.0859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.5822 -18.1903 -18.1903 0.0000 0.0000 -0.0000 (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(SGU)|(PIG)|(PIG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGG)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(SGU)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(SGG)|(PHIU)|(PHIU)|(PIU)|(PIU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(SGG)|(DLTU)|(DLTU)|(SGU)|(SGU)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU)|(PHIG)|(PHIG)|(PHIU)|(PHIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGU)|(PIG)|(PIG)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIU)|(PIU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG) (SGG)|(SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) 0 1-SGG -188.6488279 5.384E-10 3.342E-5 0.0117626 0.0143771 -188.6344509 -188.6335067 -188.6577528 -2.3414365,1.1707182,1.1707182,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. 3.1321441 0. 0. 0. 0.6118238 0. 0. 0. 0.6118238 -1.566072 0. 0. 0. -0.3059119 0. 0. 0. -0.3059119 -1.566072 0. 0. 0. -0.3059119 0. 0. 0. -0.3059119 32.283138|0.|11.7761037|0.|0.|11.7761037 -0.000000000 0.000000000 0.000000000 0.000070893 -0.000000000 0.000000000 -0.000070893 0.000000000 -0.000000000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3nC2O1O1/rB:s1;s1;/rC:-.7652,1.5514,0;.3934,1.5514,0;-1.9238,1.5514,0;