Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 23-Feb-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymmempiricaldispersion=gd3 scf=(xqc,maxcyc=512) 28.0101 1 1 AuxInfo=1/0/N:3,2;7/rA:7nHOCHHHH0/rB:s1;s2;s3;s3;s3;;/rC:-.3678,-.9256,.9345;.0896,-.6852,.1141;-.0128,.7265,-.0357;.466,1.2742,.7903;-1.056,1.0674,-.1191;.5061,.9863,-.9631;-.1883,-1.2794,-1.3413; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-960.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosym 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 opt freq 1 2 3 4 5 6 7 1 16 12 1 1 1 1 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 1 2 2 3 3 3 2 3 7 4 5 6 0.9695 1.4233 1.5964 1.1007 1.1007 1.0941 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 1 1 3 2 2 2 4 4 5 2 2 2 3 3 3 3 3 3 3 7 7 4 5 6 5 6 6 107.5218 126.6559 105.112 112.5399 112.5463 106.8951 108.3637 108.155 108.1623 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 1 1 1 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 4 5 6 61.3934 -61.4017 179.9896 -161.4058 75.7991 -42.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 31 100 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. NBasis= 38 RedAO= T EigKep= 1.49D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Berny optimization. local minimum Step number 15 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.02591 0.08513 0.08703 0.11178 0.14050 0.16005 0.16548 0.19755 0.27081 0.33396 0.33602 0.34356 0.35000 0.55892 -1.44079946e-09 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 1.85849 2.84862 1.85814 2.05350 2.05642 2.05355 1.96952 1.88881 1.97054 1.82533 1.89527 1.82715 1.97364 1.95430 1.97459 1.06644 -1.04524 3.12414 -3.06797 1.10353 -1.01027 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00006 -0.00007 0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00003 0.00063 0.00063 0.00062 0.00047 0.00047 0.00046 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00009 -0.00007 0.00002 0.00006 0.00004 -0.00004 -0.00003 -0.00004 0.00065 0.00065 0.00064 0.00046 0.00046 0.00045 1.85851 2.84855 1.85814 2.05350 2.05643 2.05355 1.96949 1.88872 1.97047 1.82535 1.89533 1.82719 1.97360 1.95427 1.97455 1.06710 -1.04459 3.12478 -3.06751 1.10399 -1.00982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.000617 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.974795e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 3 3 3 2 3 7 4 5 6 0.9835 1.5074 0.9833 1.0867 1.0882 1.0867 -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 1 1 3 2 2 2 4 4 5 2 2 2 3 3 3 3 3 3 3 7 7 4 5 6 5 6 6 112.8453 108.221 112.9037 104.5837 108.5908 104.6881 113.0812 111.9732 113.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 7 7 2 2 2 2 2 3 3 3 3 3 4 5 6 4 5 61.1027 -59.8881 179.0001 -175.7817 63.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 3 1 4 5 6 7 2 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 7 7 7 1.00e+00 60 F Grimme-D3 -0.0021243171 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:3,2;7/rA:7nHOCHHHH0/rB:s1;s2;s3;s3;s3;;/rC:-.3678,-.9256,.9345;.0896,-.6852,.1141;-.0128,.7264,-.0357;.466,1.2742,.7903;-1.0561,1.0674,-.1191;.5061,.9863,-.9631;-.1882,-1.2794,-1.3413; 0.000000 0.969535 0.000000 1.948475 1.423260 0.000000 2.356997 2.106726 1.100718 0.000000 2.357136 2.106799 1.100713 1.785093 0.000000 2.831959 2.031685 1.094074 1.777371 1.777449 0.000000 2.310059 1.596360 2.399730 3.390066 2.784642 2.399639 0.000000 79.9534824 22.9617522 20.5608067 -0.56043 -0.52909 -0.44839 -0.40383 -0.22104 0.02270 0.08738 0.11070 0.12831 0.13144 0.46301 0.50454 0.51197 0.63367 0.70706 0.78685 0.79968 0.84022 0.86907 0.93983 0.98031 1.03647 1.39560 1.42411 1.51165 1.61263 1.93543 2.01757 2.02828 2.24350 2.29351 2.31926 2.67029 -1.4909 -2.4580 -1.7703 3.3762 -12.1572 -5.9772 -4.6838 1.8039 -0.1982 2.9585 -4.5512 1.6289 2.9223 1.8039 -0.1982 2.9585 -1.3949 -8.5239 -5.3414 -1.7979 -0.6485 0.0870 -1.2090 -9.3149 -4.0447 0.0888 -16.9698 -50.4033 -9.1953 -0.0587 -0.2399 2.9496 7.4027 0.1461 7.9710 -12.0610 -5.9582 -2.1102 -0.0764 0.7323 3.3046 0 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:3,2/CRV:2.3/rA:7nHO3CHHHH/rB:s1;s2;s3;s3;s3;s2;/rC:-.3495,-1.0839,.7433;.1057,-.7003,-.0396;-.0161,.8005,-.1103;.4629,1.157,.7977;-1.0713,1.0607,-.1664;.5406,1.0805,-1.0005;-.2355,-1.1503,-.8446; 0.000000 0.983469 0.000000 2.095396 1.507424 0.000000 2.384154 2.068351 1.086666 0.000000 2.438810 2.121903 1.088212 1.814450 0.000000 2.918531 2.069765 1.086691 1.801511 1.815040 0.000000 1.593364 0.983286 2.095924 2.916848 2.459050 2.367072 0.000000 103.2972966 21.2873349 20.4789257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 40 40 40 40 40 MxSgAt= 7 MxSgA2= 7. 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. NBasis= 38 RedAO= T EigKep= 1.53D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 40 40 40 40 40 MxSgAt= 7 MxSgA2= 7. 1 -5.86574342e-01 -9.67053297e-01 -6.96494318e-01 1 2 3 4 5 6 7 1 8 6 1 1 1 1 -0.016771923 -0.022870186 -0.000677199 0.012169818 -0.022826863 -0.075577993 -0.004494894 0.044379561 -0.016983864 0.000516420 -0.012638945 0.001948072 0.003213009 -0.006119840 0.001494458 0.000401293 -0.000355150 0.003669717 0.004966276 0.020431423 0.086126809 0.086126809 0.028910130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -116.111770084717 -116.111770441023 -0.000000356306 -116.111770444782 -0.000000003759 -116.111770445952 -0.000000001169 -116.111770446014 -0.000000000062 -116.111770446015 -0.000000000001 -116.111770446016 -0.000000000001 -116.111770446 7 1.153271478907e+02 -3.576224649853e+02 8.039684035616e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3675547. IVT= 24404 IEndB= 24404 NGot= 5502926848 MDV= 5502627534 LenX= 5502627534 LenY= 5502625493 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. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT653.200S 2023-02-23T10:03:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 H O C H H H H 0.527222 -0.530412 -0.262404 0.240505 0.222941 0.227618 0.574530 1.00000 -0.60427 -0.54593 -0.48346 -0.44647 -0.04160 0.05057 0.05329 0.09189 0.11945 0.12260 0.44103 0.47677 0.49551 0.69383 0.69888 0.77161 0.80799 0.81972 0.86609 0.93870 0.95297 1.02725 1.36304 1.41904 1.48755 1.80776 1.92662 1.96223 2.13960 2.16329 2.17677 2.40053 2.61963 Mulliken charges: 1 1 2 3 4 5 6 7 H O C H H H H 0.538934 -0.596045 -0.245578 0.257422 0.248986 0.257403 0.538877 1.00000 -6.17248438e-01 -6.49034677e-01 -1.61848453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5689 -1.6497 -0.4114 2.3135 -11.4672 -5.7740 -8.2401 1.9454 -0.1942 0.1587 -2.9734 2.7198 0.2536 1.9454 -0.1942 0.1587 -1.9868 -8.4804 2.2666 -2.2574 -0.7650 0.8752 -0.1752 -4.1513 0.2755 0.1833 -15.8448 -52.0920 -14.9068 0.0703 0.1155 3.3571 2.0743 -0.3563 1.7695 -11.6248 -5.1971 -7.8047 0.0501 -0.0188 2.6046 0 -116.1117704 1.532E-9 5.663E-5 -2.2106746,2.0220923,0.1885823,1.4463456,-0.1444119,0.1179656 C01 [X(C1H5O1)] -0.6268119 -0.6753335 -0.0177539 -0.000022615 0.000041710 0.000071939 0.000042878 0.000025983 0.000065307 -0.000021221 -0.000024412 -0.000042962 -0.000085979 0.000079952 -0.000033550 -0.000023943 -0.000031230 -0.000119443 0.000025180 -0.000038792 -0.000022996 0.000085700 -0.000053210 0.000081706 28.0101 AuxInfo=1/0/N:3,2/CRV:2.3/rA:7nHO3CHHHH/rB:s1;s2;s3;s3;s3;s2;/rC:-.3495,-1.0839,.7433;.1057,-.7003,-.0396;-.0161,.8005,-.1103;.4629,1.157,.7977;-1.0713,1.0607,-.1664;.5406,1.0805,-1.0005;-.2355,-1.1503,-.8446; Gaussian 09 GINC-KIMIK6005 EGARCIA optfreq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 28.0101 AuxInfo=1/0/N:3,2/CRV:2.3/rA:7nHO3CHHHH/rB:s1;s2;s3;s3;s3;s2;/rC:-.3495,-1.0839,.7433;.1057,-.7003,-.0396;-.0161,.8005,-.1103;.4629,1.157,.7977;-1.0713,1.0607,-.1664;.5406,1.0805,-1.0005;-.2355,-1.1503,-.8446; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 1 16 12 1 1 1 1 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 1 1 1 1 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-961.chk" Berny optimization. R1 R2 R3 R4 R5 R6 1 2 2 3 3 3 2 3 7 4 5 6 0.9835 1.5074 0.9833 1.0867 1.0882 1.0867 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 1 1 3 2 2 2 4 4 5 2 2 2 3 3 3 3 3 3 3 7 7 4 5 6 5 6 6 112.8453 108.221 112.9037 104.5837 108.5908 104.6881 113.0812 111.9732 113.1356 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 1 1 1 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 4 5 6 61.1027 -59.8881 179.0001 -175.7817 63.2276 -57.8843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00163 0.02545 0.06269 0.06319 0.12019 0.12684 0.14033 0.19329 0.20253 0.30077 0.36206 0.36605 0.36953 0.46894 0.47143 Angle between quadratic step and forces= 76.15 degrees. 1 2 0.00030499 0.00000008 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 1.85849 2.84862 1.85814 2.05350 2.05642 2.05355 1.96952 1.88881 1.97054 1.82533 1.89527 1.82715 1.97364 1.95430 1.97459 1.06644 -1.04524 3.12414 -3.06797 1.10353 -1.01027 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00010 -0.00008 0.00003 0.00006 0.00003 -0.00003 -0.00003 -0.00004 0.00086 0.00085 0.00085 0.00064 0.00063 0.00063 0.00003 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00010 -0.00008 0.00003 0.00006 0.00003 -0.00003 -0.00003 -0.00004 0.00086 0.00085 0.00085 0.00064 0.00063 0.00063 1.85852 2.84855 1.85814 2.05350 2.05643 2.05355 1.96949 1.88871 1.97046 1.82536 1.89532 1.82719 1.97360 1.95427 1.97455 1.06730 -1.04439 3.12499 -3.06733 1.10416 -1.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.000820 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.990355e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 2 3 3 3 2 3 7 4 5 6 0.9835 1.5074 0.9833 1.0867 1.0882 1.0867 -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 1 1 3 2 2 2 4 4 5 2 2 2 3 3 3 3 3 3 3 7 7 4 5 6 5 6 6 112.8453 108.221 112.9037 104.5837 108.5908 104.6881 113.0812 111.9732 113.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 7 7 2 2 2 2 2 3 3 3 3 3 4 5 6 4 5 61.1027 -59.8881 179.0001 -175.7817 63.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0016591775 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 0.983469 0.000000 2.095396 1.507424 0.000000 2.384154 2.068351 1.086666 0.000000 2.438810 2.121903 1.088212 1.814450 0.000000 2.918531 2.069765 1.086691 1.801511 1.815040 0.000000 1.593364 0.983286 2.095924 2.916848 2.459050 2.367072 0.000000 103.2972966 21.2873349 20.4789257 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. NBasis= 38 RedAO= T EigKep= 1.53D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 40 40 40 40 40 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -116.111770446015 -116.111770446 1 1.153271479072e+02 -3.576224652644e+02 8.039684061887e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3675547. IVT= 24404 IEndB= 24404 NGot= 5502926848 MDV= 5502627534 LenX= 5502627534 LenY= 5502625493 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. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. MDV= 5502926736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2727715. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 1.09D-15 4.17D-09 XBig12= 6.68D+00 1.34D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.09D-15 4.17D-09 XBig12= 1.63D-01 1.32D-01. 21 vectors produced by pass 2 Test12= 1.09D-15 4.17D-09 XBig12= 1.03D-03 8.50D-03. 21 vectors produced by pass 3 Test12= 1.09D-15 4.17D-09 XBig12= 3.49D-07 1.94D-04. 18 vectors produced by pass 4 Test12= 1.09D-15 4.17D-09 XBig12= 1.21D-10 3.40D-06. 3 vectors produced by pass 5 Test12= 1.09D-15 4.17D-09 XBig12= 4.32D-14 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 15.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 14.306 0.769 16.803 -0.200 0.051 16.590 15.742 0.691 17.874 -0.236 0.082 18.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.300S 2023-02-23T10:04:02.000 -0.60427 -0.54593 -0.48346 -0.44647 -0.04160 0.05057 0.05329 0.09189 0.11945 0.12260 0.44103 0.47677 0.49551 0.69383 0.69888 0.77161 0.80799 0.81972 0.86609 0.93870 0.95297 1.02725 1.36304 1.41904 1.48755 1.80776 1.92662 1.96223 2.13960 2.16329 2.17677 2.40053 2.61963 Mulliken charges: 1 1 2 3 4 5 6 7 H O C H H H H 0.538934 -0.596045 -0.245578 0.257422 0.248986 0.257403 0.538877 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 O C 0.481766 0.518234 1.00000 -6.17248437e-01 -6.49034679e-01 -1.61848441e-01 1.43057357e+01 7.68904433e-01 1.68033912e+01 -1.99847742e-01 5.09207358e-02 1.65904760e+01 -139.7920 -75.0215 -0.0022 -0.0020 -0.0019 97.8443 257.8220 782.7788 866.8190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 253.1832 782.7118 866.8088 971.8105 1186.0841 1301.8200 1477.2767 1494.9752 1500.7912 1724.6745 3132.2802 3254.7987 3265.9430 3580.4256 3650.8517 1.0278 1.7282 2.2860 1.0282 1.2541 1.3135 1.1156 1.0520 1.0415 1.0740 1.0248 1.1149 1.1148 1.0439 1.0880 0.0388 0.6238 1.0120 0.5721 1.0394 1.3116 1.4344 1.3853 1.3821 1.8823 5.9237 6.9588 7.0058 7.8849 8.5440 65.4170 368.5976 56.0586 8.2187 11.7797 2.1673 2.5023 24.8132 21.8890 145.2921 2.3548 0.0249 0.5298 235.6406 381.0405 0.51 0.04 0.28 0.00 0.00 -0.04 0.00 0.00 0.00 -0.30 -0.04 0.17 0.01 -0.01 -0.31 0.28 0.05 0.20 -0.53 -0.02 0.20 0.56 -0.26 0.15 -0.10 0.15 -0.01 0.01 -0.14 0.01 0.09 -0.15 -0.02 0.08 0.11 0.01 0.07 -0.13 0.04 0.61 -0.30 -0.04 -0.39 0.41 -0.12 0.05 0.17 0.00 0.01 -0.27 0.01 -0.07 -0.02 -0.04 0.00 -0.29 0.00 -0.08 -0.08 0.02 -0.42 0.52 -0.01 -0.18 0.54 0.12 0.01 0.00 -0.03 0.00 -0.01 -0.03 -0.01 -0.39 0.13 -0.01 -0.01 0.18 -0.01 0.39 0.10 0.10 -0.49 0.21 -0.08 0.02 -0.06 0.07 0.01 0.01 -0.12 -0.01 -0.01 0.25 -0.39 -0.06 0.05 0.73 -0.02 0.24 -0.35 0.12 -0.09 0.05 0.04 0.10 -0.41 -0.05 -0.01 0.00 0.08 0.01 0.00 -0.14 -0.10 -0.49 0.10 -0.02 -0.02 0.30 0.08 0.51 0.05 -0.06 0.40 -0.11 -0.01 -0.01 -0.04 0.00 0.03 0.00 0.01 0.09 0.00 0.03 -0.58 0.24 -0.12 -0.48 -0.07 -0.04 -0.55 -0.22 -0.02 0.00 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.06 -0.02 0.00 -0.56 -0.04 0.33 0.15 0.44 0.04 -0.47 -0.12 -0.35 -0.01 -0.02 0.02 0.02 -0.06 0.01 0.00 0.00 0.02 0.00 -0.01 0.05 0.34 -0.24 -0.05 0.06 0.05 -0.71 -0.41 0.35 -0.11 -0.01 0.06 -0.01 0.23 0.53 0.41 -0.02 -0.06 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.02 -0.01 0.03 0.00 -0.01 -0.07 -0.02 0.30 0.48 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 -0.24 -0.17 -0.45 0.63 -0.15 0.03 -0.28 -0.13 0.44 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.10 0.01 0.00 -0.19 -0.14 -0.39 -0.73 0.17 -0.04 -0.23 -0.11 0.39 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.10 -0.32 -0.22 -0.59 -0.01 0.00 0.01 0.36 0.17 -0.57 0.01 0.00 0.01 -0.31 -0.27 0.58 0.03 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.22 -0.32 -0.59 -0.33 -0.27 0.56 0.01 0.00 -0.07 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.25 0.32 0.58 1 8 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 1 8 6 1 1 1 1 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 33.03404 17.47133 84.78004 88.12675 -0.03466 -0.07342 0.9967 0.99844 0.04105 0.03774 -0.04369 0.99646 0.07188 asymmetric 1 4.95748 1.02163 0.98283 103.29730 21.28733 20.47893 170135.5 364.27 1126.15 1247.14 1398.22 1706.51 1873.03 2125.47 2150.93 2159.30 2481.42 4506.65 4682.92 4698.96 5151.43 5252.75 0.064801 0.068348 0.069292 0.041625 -116.046969 -116.043423 -116.042479 -116.070145 42.889 9.982 58.230 0.000 0.000 0.000 0.889 2.981 36.416 0.889 2.981 19.507 41.111 4.020 2.306 1 0.664 1.757 1.708 0.714302e-19 -19.146118 -44.085566 0.457401e+11 10.660297 24.546241 0.234031e-29 -29.630726 -68.227268 1 0.769703e+00 -0.113677 -0.261750 0.149861e+01 0.175689 0.404540 1 0.141785e+01 0.151629 0.349139 0.100000e+01 0.000000 0.000000 0.746273e+07 6.872898 15.825432 0.408988e+04 3.611710 8.316270 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5689 -1.6497 -0.4114 2.3135 -11.4672 -5.7740 -8.2401 1.9454 -0.1942 0.1587 -2.9734 2.7198 0.2536 1.9454 -0.1942 0.1587 -1.9868 -8.4804 2.2666 -2.2574 -0.7650 0.8752 -0.1752 -4.1513 0.2755 0.1833 -15.8448 -52.0920 -14.9068 0.0703 0.1155 3.3571 2.0743 -0.3563 1.7695 -11.6248 -5.1971 -7.8047 0.0501 -0.0188 2.6046 0 -116.1117704 1.468E-10 5.663E-5 0.0648012 0.0683476 C01 [X(C1H5O1)] -0.6268119 -0.6753335 -0.0177539 0.4446028 0.0089915 -0.0031877 0.0051151 0.3859842 -0.0796035 -0.0156291 -0.1385145 0.5073739 -0.3761918 -0.0027142 0.0068061 0.0516924 -0.9541676 0.0229031 0.0012621 0.0205909 -0.4244065 0.2580239 -0.0175387 0.0068594 -0.0659149 1.0247152 -0.0362339 0.0099927 -0.0345779 0.1775506 0.1133261 0.0018696 -0.0476415 0.0247648 0.0619317 0.0428491 -0.0428967 -0.0158227 0.0567951 0.0118977 0.0180628 -0.0058812 -0.0419741 0.0167762 0.0027719 -0.0039861 0.0053121 0.1265378 0.1069127 0.0054987 0.0498522 0.0323403 0.0597626 -0.0417395 0.0439584 0.0159524 0.0686735 0.4414287 -0.0141696 -0.0068073 -0.0060235 0.4049977 0.0890528 0.0072987 0.1470596 0.4874756 14.3057357|0.7689044|16.8033912|-0.1998477|0.0509207|16.590476 -0.000022614 0.000041709 0.000071938 0.000042878 0.000025983 0.000065308 -0.000021221 -0.000024413 -0.000042961 -0.000085980 0.000079952 -0.000033551 -0.000023943 -0.000031230 -0.000119443 0.000025181 -0.000038792 -0.000022997 0.000085699 -0.000053210 0.000081705 28.0101 AuxInfo=1/0/N:3,2/CRV:2.3/rA:7nHO3CHHHH/rB:s1;s2;s3;s3;s3;s2;/rC:-.3495,-1.0839,.7433;.1057,-.7003,-.0396;-.0161,.8005,-.1103;.4629,1.157,.7977;-1.0713,1.0607,-.1664;.5406,1.0805,-1.0005;-.2355,-1.1503,-.8446;