Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 4 4 (6D, 7F) 6-31+G(d,p) RB3LYP 6-31+G(d,p) FOpt #p opt freq=noraman b3lyp 6-31+G(d,p) nosymm empiricaldispersion=gd3scf=(maxcycle=1024,xqc) 137.332761 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:0,0,-.5254;.9617,-1.6657,.1545;-1.9233,0,.1545;.9617,1.6657,.1545; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-114292.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=pcl3 #p opt freq=noraman b3lyp 6-31+G(d,p) nosymm empiricaldispersion=gd3 s 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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 31 35 35 35 30.9737634 34.9688527 34.9688527 34.9688527 1 3 3 3 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 1 1 1 2 3 4 2.04 2.04 2.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 2 2 3 1 1 1 3 4 4 109.4712 109.4713 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 2 1 4 3 -120.0 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 0.10000e-02 0.10000e-05 F 4 1.00e+00 60 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 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= 92 RedAO= T EigKep= 9.65D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.14399 0.17182 0.25000 0.30308 0.30384 0.31284 0.00000000e+00 R1 R2 R3 A1 A2 A3 D1 3.95751 3.95784 3.95714 1.77067 1.77045 1.77040 -1.82101 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00007 0.00008 0.00008 -0.00001 -0.00003 -0.00003 0.00003 -0.00008 -0.00005 0.00008 -0.00023 0.00003 0.00002 0.00022 -0.00001 0.00003 0.00016 -0.00024 0.00000 -0.00001 0.00025 3.95750 3.95787 3.95730 1.77043 1.77045 1.77038 -1.82075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000024 0.000325 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.182355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 2.0942 2.0944 2.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 101.452 101.4393 101.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0028065660 0 0 0 0 137.332761 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:0,0,-.5255;.9617,-1.6657,.1545;-1.9233,0,.1545;.9617,1.6657,.1545; 0.000000 2.040000 0.000000 2.040000 3.331306 0.000000 2.040000 3.331307 3.331306 0.000000 2.4641502 2.4641484 1.3022872 -9.50191 -9.50190 -7.26452 -7.26452 -7.26450 -7.25657 -7.25656 -7.25656 -7.25620 -7.25620 -7.25619 -6.68463 -4.84681 -4.84681 -4.84082 -0.92192 -0.86499 -0.86499 -0.62630 -0.47726 -0.47726 -0.42254 -0.38051 -0.38051 -0.36027 -0.36027 -0.34718 -0.27264 -0.09694 -0.04247 -0.04247 -0.00094 0.03845 0.03845 0.03967 0.07299 0.07300 0.08696 0.09001 0.09001 0.10564 0.12080 0.12672 0.12673 0.15041 0.15044 0.16011 0.33124 0.33124 0.38763 0.40522 0.44843 0.44843 0.52950 0.53992 0.53993 0.61198 0.62141 0.62145 0.64817 0.64818 0.65834 0.66759 0.69454 0.69457 0.75733 0.75735 0.76266 0.81612 0.82896 0.82896 0.83125 0.84072 0.84590 0.84590 0.88074 0.88074 0.97314 0.97793 0.97793 1.18566 1.26188 1.26188 3.30494 4.27042 4.27043 4.28622 -0.0001 0.0000 -0.1805 0.1805 -51.4982 -51.4984 -51.9867 0.0000 0.0000 0.0000 0.1629 0.1627 -0.3256 0.0000 0.0000 0.0000 -1.0725 0.0000 3.7623 1.0713 0.0000 0.4909 -0.0001 0.0000 0.4911 0.0000 -468.3641 -468.3664 -96.4108 0.0000 -2.2686 0.0000 0.0000 0.0002 0.0000 -156.1215 -96.0741 -96.0744 0.0000 2.2688 0.0000 0 0 0 0 137.332761 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:-.0005,-.0009,-.7198;.9363,-1.6208,.2206;-1.8718,.0005,.2207;.936,1.6212,.2166; 0.000000 2.094224 0.000000 2.094397 3.242527 0.000000 2.094027 3.241947 3.242010 0.000000 2.4672338 2.4662312 1.3748858 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= 91 91 91 91 91 MxSgAt= 4 MxSgA2= 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. NBasis= 92 RedAO= T EigKep= 6.58D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 4 MxSgA2= 4. 1 -1.98173198e-05 3.19744231e-13 -7.10126612e-02 1 2 3 4 15 17 17 17 0.000008830 0.000000000 -0.064052463 0.006322471 -0.010951023 0.021344555 -0.012653772 0.000000000 0.021363353 0.006322471 0.010951023 0.021344555 0.064052463 0.022267701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1722.00565984166 -1722.00566140686 -0.000001565200 -1722.00566142242 -0.000000015555 -1722.00566153417 -0.000000111752 -1722.00566153946 -0.000000005290 -1722.00566153956 -0.000000000103 -1722.00566153956 0.000000000004 -1722.00566153955 0.000000000012 -1722.00566154 8 1.716628581079e+03 -4.760966508314e+03 9.875212203410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=10113521. IVT= 46342 IEndB= 46342 NGot= 5502926848 MDV= 5493727726 LenX= 5493727726 LenY= 5493718821 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT156.500S 2022-08-30T10:39:36.000 Mulliken charges: 1 1 2 3 4 P Cl Cl Cl 0.201069 -0.067036 -0.066997 -0.067036 0.00000 -9.49727 -9.49723 -7.26013 -7.26010 -7.26006 -7.25189 -7.25187 -7.25183 -7.25163 -7.25160 -7.25156 -6.69959 -4.86184 -4.86184 -4.85684 -0.91237 -0.85357 -0.85352 -0.63017 -0.46719 -0.46716 -0.42252 -0.37501 -0.37499 -0.34849 -0.34848 -0.33850 -0.30664 -0.08533 -0.07411 -0.07409 0.00326 0.03634 0.03837 0.03838 0.06839 0.06840 0.09001 0.09001 0.09083 0.11458 0.12293 0.13272 0.13273 0.14771 0.14776 0.17238 0.33092 0.33093 0.38200 0.43820 0.44525 0.44529 0.53640 0.53645 0.54103 0.59804 0.63673 0.63682 0.65585 0.65623 0.65627 0.66012 0.68356 0.68360 0.73998 0.74000 0.78940 0.82347 0.83545 0.83550 0.83999 0.84523 0.85465 0.85471 0.87587 0.87591 0.94566 0.94569 0.98086 1.18095 1.23508 1.23521 3.29067 4.27723 4.27731 4.29281 Mulliken charges: 1 1 2 3 4 P Cl Cl Cl 0.283480 -0.094491 -0.094550 -0.094438 0.00000 3.13416327e-04 -2.28467368e-04 -4.11937292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0006 -1.0470 1.0470 -52.3452 -52.3424 -50.7549 0.0008 0.0013 0.0021 -0.5311 -0.5282 1.0593 0.0008 0.0013 0.0021 -0.2238 0.0076 2.3668 0.2358 0.0025 1.5734 0.0004 -0.0007 1.5732 -0.0004 -455.5104 -455.3760 -116.7546 0.0290 -4.6798 0.0572 0.2139 0.1232 0.2042 -151.8036 -94.2065 -94.2000 0.0713 4.8508 0.0012 0 -1722.0056615 5.227E-9 1.852E-5 -0.3948389,-0.392715,0.7875538,0.000616,0.0009916,0.0015697 C01 [X(Cl3P1)] 0.0003134 -0.0002285 -0.4119373 -0.000004666 -0.000023538 -0.000036032 -0.000019056 0.000007803 0.000003089 0.000007426 -0.000012373 0.000016680 0.000016296 0.000028108 0.000016262 137.332761 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:-.0005,-.0009,-.7198;.9363,-1.6208,.2206;-1.8718,.0005,.2207;.936,1.6212,.2166; Gaussian 09 GINC-KIMIK6008 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Freq 0 0 0 0 137.332761 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:-.0005,-.0009,-.7198;.9363,-1.6208,.2206;-1.8718,.0005,.2207;.936,1.6212,.2166; opt freq Redundant internal coordinates found in file. 1 2 3 4 31 35 35 35 30.9737634 34.9688527 34.9688527 34.9688527 1 3 3 3 -12.9400000 -14.2400000 -14.2400000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "pcl3.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 2.0942 2.0944 2.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 101.452 101.4393 101.4362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 -104.336 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. 0.11092 0.11784 0.12934 0.16812 0.21427 0.27934 Angle between quadratic step and forces= 1.67 degrees. 1 2 0.00026658 0.00000002 0.00000002 0.00000000 R1 R2 R3 A1 A2 A3 D1 3.95751 3.95784 3.95714 1.77067 1.77045 1.77040 -1.82101 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00028 -0.00028 0.00002 -0.00001 0.00029 -0.00010 0.00000 0.00028 -0.00028 0.00002 -0.00001 0.00029 3.95741 3.95783 3.95742 1.77040 1.77047 1.77039 -1.82072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000024 0.000431 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.590070e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 2.0942 2.0944 2.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 101.452 101.4393 101.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 4 4 4 1.00e+00 60 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 Grimme-D3 -0.0025826781 0.000000 2.094224 0.000000 2.094397 3.242527 0.000000 2.094027 3.241947 3.242010 0.000000 2.4672338 2.4662312 1.3748858 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= 92 RedAO= T EigKep= 6.58D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -1722.00566153956 -1722.00566154 1 1.716628581112e+03 -4.760966508351e+03 9.875212203446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=10113521. IVT= 46342 IEndB= 46342 NGot= 5502926848 MDV= 5493727726 LenX= 5493727726 LenY= 5493718821 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 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= 5502926712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=10067284. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.30D-14 6.67D-09 XBig12= 7.99D+01 5.18D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.30D-14 6.67D-09 XBig12= 1.69D+01 1.47D+00. 12 vectors produced by pass 2 Test12= 1.30D-14 6.67D-09 XBig12= 6.15D-01 2.19D-01. 12 vectors produced by pass 3 Test12= 1.30D-14 6.67D-09 XBig12= 2.47D-02 3.53D-02. 12 vectors produced by pass 4 Test12= 1.30D-14 6.67D-09 XBig12= 1.27D-04 2.43D-03. 12 vectors produced by pass 5 Test12= 1.30D-14 6.67D-09 XBig12= 4.99D-07 2.80D-04. 8 vectors produced by pass 6 Test12= 1.30D-14 6.67D-09 XBig12= 1.13D-09 1.15D-05. 3 vectors produced by pass 7 Test12= 1.30D-14 6.67D-09 XBig12= 1.92D-12 3.16D-07. 3 vectors produced by pass 8 Test12= 1.30D-14 6.67D-09 XBig12= 2.25D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.410 -0.007 68.400 -0.019 -0.031 44.128 107.555 -0.015 107.527 -0.036 -0.053 66.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT87.200S 2022-08-30T10:39:41.000 -9.49727 -9.49723 -7.26013 -7.26010 -7.26006 -7.25189 -7.25187 -7.25183 -7.25163 -7.25160 -7.25156 -6.69959 -4.86184 -4.86184 -4.85684 -0.91237 -0.85357 -0.85352 -0.63017 -0.46719 -0.46716 -0.42252 -0.37501 -0.37499 -0.34849 -0.34848 -0.33850 -0.30664 -0.08533 -0.07411 -0.07409 0.00326 0.03634 0.03837 0.03838 0.06839 0.06840 0.09001 0.09001 0.09083 0.11458 0.12293 0.13272 0.13273 0.14771 0.14776 0.17238 0.33092 0.33093 0.38200 0.43820 0.44525 0.44529 0.53640 0.53645 0.54103 0.59804 0.63673 0.63682 0.65585 0.65623 0.65627 0.66012 0.68356 0.68360 0.73998 0.74000 0.78940 0.82347 0.83545 0.83550 0.83999 0.84523 0.85465 0.85471 0.87587 0.87591 0.94566 0.94569 0.98086 1.18095 1.23508 1.23521 3.29067 4.27723 4.27731 4.29281 Mulliken charges: 1 1 2 3 4 P Cl Cl Cl 0.283480 -0.094491 -0.094550 -0.094439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 P Cl Cl Cl 0.283480 -0.094491 -0.094550 -0.094439 0.00000 3.13342059e-04 -2.28644557e-04 -4.11937272e-01 6.84096680e+01 -7.48311977e-03 6.83997447e+01 -1.87220124e-02 -3.10460170e-02 4.41280600e+01 -7.7439 -4.8106 -0.0042 -0.0036 -0.0036 13.6606 175.7298 176.2263 248.0575 1 2 3 4 5 6 A|A|A|A|A|A 175.7297 176.2262 248.0571 465.5996 465.8682 484.9235 34.5799 34.5826 33.9902 32.4360 32.4340 32.6569 0.6292 0.6328 1.2323 4.1429 4.1474 4.5245 0.2833 0.2655 1.8062 170.0597 169.9810 37.0901 -0.01 -0.31 0.00 0.48 -0.16 -0.08 -0.02 0.63 0.00 -0.45 -0.20 0.08 -0.31 0.01 0.00 0.34 0.47 0.05 -0.44 -0.03 -0.09 0.38 -0.46 0.04 0.00 0.00 -0.49 -0.24 0.42 0.15 0.48 0.00 0.15 -0.24 -0.42 0.15 -0.15 0.78 0.00 0.19 -0.36 0.22 0.08 -0.04 -0.04 -0.14 -0.30 -0.18 0.78 0.15 -0.02 -0.10 0.10 -0.07 -0.43 -0.01 0.24 -0.16 -0.22 -0.15 0.02 0.00 0.76 -0.15 0.26 -0.23 0.29 0.00 -0.22 -0.15 -0.27 -0.23 15 17 17 17 298.150 1.00000 1 2 3 4 15 17 17 17 30.97376 34.96885 34.96885 34.96885 135.88032 731.48366 731.78104 1312.64812 0.88955 0.45683 7.4E-4 -0.45683 0.88955 0.00123 -9.0E-5 -0.00143 1.0 asymmetric 1 0.11841 0.11836 0.06598 2.46723 2.46623 1.37489 12060.8 252.84 253.55 356.90 669.89 670.28 697.70 0.004594 0.009851 0.010795 -0.025959 -1722.001068 -1721.995810 -1721.994866 -1722.031621 6.182 15.407 77.357 0.000 0.000 0.000 0.889 2.981 40.632 0.889 2.981 28.043 4.404 9.446 8.682 1 0.628 1.872 2.373 2 0.628 1.872 2.368 3 0.662 1.766 1.744 4 0.823 1.326 0.750 5 0.823 1.326 0.749 6 0.841 1.283 0.697 0.871895e+12 11.940464 27.493935 0.113088e+15 14.053418 32.359191 0.466724e-01 -1.330939 -3.064601 1 0.114462e+01 0.058661 0.135072 2 0.114120e+01 0.057363 0.132082 3 0.787524e+00 -0.103736 -0.238862 4 0.363613e+00 -0.439360 -1.011665 5 0.363322e+00 -0.439708 -1.012466 6 0.343433e+00 -0.464158 -1.068762 0.605361e+01 0.782015 1.800655 1 0.174906e+01 0.242805 0.559079 2 0.174593e+01 0.242027 0.557288 3 0.143284e+01 0.156198 0.359660 4 0.111823e+01 0.048533 0.111752 5 0.111806e+01 0.048467 0.111598 6 0.110659e+01 0.043985 0.101279 0.100000e+01 0.000000 0.000000 0.622573e+08 7.794190 17.946786 0.300064e+06 5.477213 12.611750 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -0.0006 -1.0470 1.0470 -52.3452 -52.3424 -50.7549 0.0008 0.0013 0.0021 -0.5311 -0.5282 1.0593 0.0008 0.0013 0.0021 -0.2238 0.0076 2.3668 0.2358 0.0025 1.5734 0.0004 -0.0007 1.5732 -0.0004 -455.5104 -455.3760 -116.7546 0.0290 -4.6798 0.0572 0.2139 0.1232 0.2042 -151.8036 -94.2065 -94.2000 0.0713 4.8508 0.0012 0 -1722.0056615 9.848E-10 1.852E-5 0.0045937 0.0098511 C01 [X(Cl3P1)] 0.0003133 -0.0002286 -0.4119373 1.8603936 -0.0001476 -0.0005014 -0.0001499 1.8604236 -0.0011115 -0.0004194 -0.0010047 0.9166357 -0.3947427 0.3913668 -0.1174222 0.3908815 -0.8450761 0.2029202 -0.2727904 0.4719829 -0.3061046 -1.0710513 0.0003238 0.2343149 0.0008084 -0.1686221 -0.0002248 0.5450314 -0.000224 -0.3061775 -0.3945995 -0.391543 -0.1163913 -0.3915399 -0.8467253 -0.2015839 -0.2718216 -0.4707541 -0.3043536 68.409668|-0.0074831|68.3997447|-0.018722|-0.031046|44.12806 -0.000004670 -0.000023549 -0.000036037 -0.000019056 0.000007806 0.000003089 0.000007428 -0.000012371 0.000016681 0.000016299 0.000028114 0.000016268 137.332761 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:-.0005,-.0009,-.7198;.9363,-1.6208,.2206;-1.8718,.0005,.2207;.936,1.6212,.2166; Gaussian 09 30-Aug-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RPBE1PBE Gen SP #p nmrgeom=checkpoint guess=read pbe1pbe gen nosymm empiricaldispersion=gd3scf=(maxcycle=1024,xqc) 0 0 0 0 137.332761 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:4nPClClCl/rB:s1;s1;s1;/rC:-.0005,-.0009,-.7198;.9363,-1.6208,.2206;-1.8718,.0005,.2207;.936,1.6212,.2166; nprocshared=20 mem=41GB chk=pcl3 #p nmr geom=checkpoint guess=read pbe1pbe gen nosymm empiricaldispersi 1/29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2,124=31/1,2,8,3 4/5=1/1 5/5=2,7=1024,8=3,13=1,38=6/2,8 8/6=1,10=90,11=11/1 10/13=100,31=1,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 nmr Redundant internal coordinates found in file. 1 2 3 4 31 35 35 35 30.9737634 34.9688527 34.9688527 34.9688527 1 3 3 3 -12.9400000 -14.2400000 -14.2400000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) (5D, 7F) 2 3 4 6-31G* 1 S 11 1.00 8.6608400000e+05 1.2972400000e+05 2.9529900000e+04 8.3680600000e+03 2.7313000000e+03 9.8641800000e+02 3.8499900000e+02 1.5895000000e+02 6.8825700000e+01 3.0782700000e+01 1.3797400000e+01 2.3486300000e-05 1.8255000000e-04 9.5881800000e-04 4.0331500000e-03 1.4522900000e-02 4.5881600000e-02 1.2573000000e-01 2.8769100000e-01 4.8813200000e-01 5.0000000000e-01 2.0150000000e-01 S 5 1.00 2.3323900000e+02 7.3149400000e+01 2.7830100000e+01 5.5831000000e+00 2.5058500000e+00 -5.1878200000e-03 -3.8746500000e-02 -1.0562900000e-01 3.3137500000e-01 5.0000000000e-01 S 2 1.00 3.5320600000e+00 1.2470700000e+00 1.8014300000e-01 5.0000000000e-01 S 1 1.00 6.6588400000e-01 1.0000000000e+00 S 1 1.00 2.5197300000e-01 1.0000000000e+00 S 1 1.00 9.6640900000e-02 1.0000000000e+00 P 6 1.00 1.8341600000e+04 2.8217900000e+03 6.6887700000e+02 2.1690200000e+02 8.1412900000e+01 3.3997700000e+01 3.6930700000e-05 7.5012100000e-04 6.8630900000e-03 3.8142600000e-02 1.6398800000e-01 5.0000000000e-01 P 1 1.00 1.5230900000e+01 1.0000000000e+00 P 1 1.00 7.0599300000e+00 1.0000000000e+00 P 1 1.00 3.3147400000e+00 1.0000000000e+00 P 1 1.00 1.5350100000e+00 1.0000000000e+00 P 1 1.00 6.6784900000e-01 1.0000000000e+00 P 1 1.00 3.0040400000e-01 1.0000000000e+00 P 1 1.00 1.2861100000e-01 1.0000000000e+00 P 1 1.00 5.1180100000e-02 1.0000000000e+00 D 1 1.00 7.7100000000e+00 1.0000000000e+00 D 1 1.00 2.0300000000e+00 1.0000000000e+00 D 1 1.00 6.0000000000e-01 1.0000000000e+00 D 1 1.00 2.2000000000e-01 1.0000000000e+00 F 1 1.00 1.3400000000e+00 1.0000000000e+00 F 1 1.00 4.5000000000e-01 1.0000000000e+00 G 1 1.00 7.2000000000e-01 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 4 4 4 1.00e+00 60 F Grimme-D3 -0.0014202733 0.000000 2.094224 0.000000 2.094397 3.242527 0.000000 2.094027 3.241947 3.242010 0.000000 2.4672338 2.4662312 1.3748858 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= 130 RedAO= T EigKep= 2.74D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 146 146 146 146 146 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -1721.36255086335 -1721.38933652646 -0.026785663105 -1721.41587122528 -0.026534698821 -1721.41721172824 -0.001340502961 -1721.41726013566 -0.000048407423 -1721.41726275649 -0.000002620829 -1721.41726283841 -0.000000081915 -1721.41726283931 -0.000000000908 -1721.41726283937 -0.000000000060 -1721.41726283938 -0.000000000003 -1721.41726284 10 1.718743088475e+03 -4.763941823114e+03 9.889692640392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=40936119. IVT= 89035 IEndB= 89035 NGot= 5502926848 MDV= 5466580944 LenX= 5466580944 LenY= 5466558302 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 5502926682 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R3 ints in memory in canonical form, NReq=45505297. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.07D-13 3.33D-08 XBig12= 3.45D+00 1.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.07D-13 3.33D-08 XBig12= 1.10D-02 4.36D-02. 3 vectors produced by pass 2 Test12= 1.07D-13 3.33D-08 XBig12= 3.81D-05 2.12D-03. 3 vectors produced by pass 3 Test12= 1.07D-13 3.33D-08 XBig12= 1.98D-07 1.35D-04. 3 vectors produced by pass 4 Test12= 1.07D-13 3.33D-08 XBig12= 9.92D-10 9.64D-06. 3 vectors produced by pass 5 Test12= 1.07D-13 3.33D-08 XBig12= 3.96D-12 6.96D-07. 2 vectors produced by pass 6 Test12= 1.07D-13 3.33D-08 XBig12= 1.30D-14 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 3.0165 Anisotropy = 166.7510 XX= -52.5831 YX= -0.0348 ZX= 0.0871 XY= -0.0344 YY= -52.5511 ZY= 0.1674 XZ= 0.1051 YZ= 0.1132 ZZ= 114.1836 Eigenvalues: -52.6053 -52.5290 114.1838 2 Cl Isotropic = 600.7475 Anisotropy = 396.4563 XX= 629.9850 YX= -87.9419 ZX= 99.6588 XY= -87.9726 YY= 730.7287 ZY= -173.0994 XZ= 87.7711 YZ= -152.5510 ZZ= 441.5286 Eigenvalues: 358.1925 578.9982 865.0516 3 Cl Isotropic = 600.8399 Anisotropy = 396.3462 XX= 781.6607 YX= -0.3531 ZX= -199.7979 XY= -0.2684 YY= 579.3129 ZY= -0.1572 XZ= -176.1068 YZ= -0.1244 ZZ= 441.5460 Eigenvalues: 358.1359 579.3131 865.0707 4 Cl Isotropic = 600.8275 Anisotropy = 396.1182 XX= 630.0089 YX= 88.0949 ZX= 99.3581 XY= 88.0388 YY= 731.6043 ZY= 172.2520 XZ= 87.4213 YZ= 151.6795 ZZ= 440.8693 Eigenvalues: 358.4365 579.1397 864.9063 End of Minotr F.D. properties file 721 does not exist. PT179.700S 2022-08-30T10:39:51.000 -9.55928 -9.55925 -7.29330 -7.29327 -7.29324 -7.28581 -7.28579 -7.28576 -7.28552 -7.28549 -7.28546 -6.74131 -4.87714 -4.87713 -4.87286 -0.92031 -0.86398 -0.86394 -0.63308 -0.46993 -0.46991 -0.42722 -0.38197 -0.38195 -0.35328 -0.35327 -0.34346 -0.30689 -0.05932 -0.05497 -0.05494 0.08112 0.08417 0.08421 0.18851 0.21727 0.21729 0.25742 0.25970 0.25972 0.39982 0.41811 0.41815 0.42561 0.46551 0.46552 0.51589 0.51590 0.51718 0.53616 0.57038 0.57038 0.60772 0.60774 0.65756 0.74202 0.79414 0.79415 0.82030 0.85309 0.85312 0.85886 0.85893 0.86143 0.91633 0.91635 0.95416 1.05802 1.12410 1.12414 1.22741 1.22753 1.23064 1.31225 1.31238 1.35121 1.47390 1.48940 1.48946 1.64709 1.72713 1.72738 1.78354 2.01554 2.01564 2.03473 3.00376 3.00378 3.04095 3.04267 3.04278 3.05356 3.18207 3.18210 3.20633 4.17568 4.17609 4.17616 4.27755 4.27762 4.59904 4.65395 4.65402 4.66423 4.84172 4.84183 4.92022 5.51849 5.54501 5.54502 13.81623 15.38896 15.39046 15.39061 17.41128 17.41358 17.41361 17.49477 17.49480 40.80564 40.82205 40.82213 123.46113 123.47972 123.47974 Mulliken charges: 1 1 2 3 4 P Cl Cl Cl -0.030592 0.010201 0.010049 0.010343 0.00000 0.0011 -0.0001 -0.7004 0.7004 -50.4545 -50.4518 -49.6863 0.0007 0.0008 0.0012 -0.2570 -0.2543 0.5112 0.0007 0.0008 0.0012 -1.5290 0.0113 3.1867 1.5443 0.0038 2.5565 -0.0003 -0.0022 2.5541 -0.0021 -437.2272 -437.0966 -110.1876 0.0280 -4.5739 0.0556 0.2033 0.1207 0.2004 -145.7109 -90.9400 -90.9336 0.0678 4.7369 0.0011 GINC-KIMIK6008 EGARCIA 2022-08-30T00:00:00.000 0 nmr 0 1 Version=EM64L-G09RevD.01 HF=-1721.4172628 RMSD=4.361e-09 Dipole=0.0004397,-0.0000315,-0.2755765 Quadrupole=-0.1910614,-0.189035,0.3800964,0.0005328,0.0006029,0.0008869 PG=C01 [X(Cl3P1)] 0 -0.0004527394 -0.0009059056 -0.7197636769 0 0.9362938222 -1.6207569064 0.2206418732 0 -1.871834719 0.0004750256 0.220674682 0 0.9359936762 1.6211877864 0.2166289317