1 Gaussian 09 GINC-KIMIK2041 MALVAREZ Bitartekari zentralaren dobletea base handiagoa erabiliz: EM64L-G09RevD.01 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 3 C*V[C*(NCCuO)] RB3LYP GenECP Freq #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym empiricaldispersion=gd3 105.5628 -2 1 AuxInfo=1/0/N:3,4;2;1/CRV:1.1,2.1;;/rA:4O1CuC2N1/rB:s1;s2;s3;/rC:;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9879.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) freq 5D 7F scf=nosym em 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,124=31,140=1/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 3 4 16 63 12 14 15.9949146 62.9295992 12.0000000 14.0030740 0 3 0 2 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1718 LenC2= 431 LenP2D= 1373. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 90 RedAO= T EigKep= 1.21D-03 NBF= 44 6 20 20 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 44 6 20 20 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000064 0.000273 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.936512e-08 Optimization completed. -- Stationary point found. (5D, 7F) 3 4 1 6-31+g* 2 sdd 1 8 No pseudopotential on this center. 2 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 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 4 4 4 1.00e+00 60 F Grimme-D3 -0.0014458636 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= 95 95 95 95 95 MxSgAt= 4 MxSgA2= 4. 0 0 0 0 105.5628 AuxInfo=1/0/N:3,4;2;1/CRV:1.1,2.1;;/rA:4O1CuC2N1/rB:s1;s2;s3;/rC:;;;; 0.000000 1.750045 0.000000 3.642682 1.892637 0.000000 4.827317 3.077272 1.184635 0.000000 CCuNO(2-) C*V 4 C2V 4 C1 1 0 0 0 0 105.5628 AuxInfo=1/0/N:3,4;2;1/CRV:1.1,2.1;;/rA:4O1CuC2N1/rB:s1;s2;s3;/rC:;;;; 0.0000000 2.3957286 2.3957286 1 = 1.00D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA) (PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) Closed 1 1 1 -364.422858738272 -364.696354096277 -0.273495358005 -364.400632915465 0.295721180812 -362.344116045776 2.056516869690 -365.340835271587 -2.996719225812 -365.329834537224 0.011000734363 -365.339913947324 -0.010079410099 -364.634977317246 0.704936630078 -365.355932568988 -0.720955251741 -365.363591318432 -0.007658749444 -365.363949763696 -0.000358445264 -365.363948117984 0.000001645712 -365.363955846999 -0.000007729015 -365.363952008488 0.000003838512 -365.363966391692 -0.000014383205 -365.363967692893 -0.000001301201 -365.363967786724 -0.000000093831 -365.363967787934 -0.000000001210 -365.363967787982 -0.000000000048 -365.363967787984 -0.000000000002 -365.363967787984 0.000000000001 -365.363967787983 0.000000000001 -365.363967788 22 2.958036769029e+02 -1.159603557222e+03 3.658572308255e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=10691930. IVT= 47564 IEndB= 47564 NGot= 419430400 MDV= 417125121 LenX= 417125121 LenY= 417115464 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. 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. 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. MDV= 419430266 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=9305416. 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= 4095 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. 13 vectors produced by pass 0 Test12= 9.66D-15 6.67D-09 XBig12= 1.61D+03 3.85D+01. AX will form 13 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.66D-15 6.67D-09 XBig12= 3.78D+02 5.73D+00. 12 vectors produced by pass 2 Test12= 9.66D-15 6.67D-09 XBig12= 3.60D+01 1.40D+00. 12 vectors produced by pass 3 Test12= 9.66D-15 6.67D-09 XBig12= 7.97D-01 3.46D-01. 12 vectors produced by pass 4 Test12= 9.66D-15 6.67D-09 XBig12= 6.70D-03 2.13D-02. 12 vectors produced by pass 5 Test12= 9.66D-15 6.67D-09 XBig12= 6.64D-05 2.14D-03. 12 vectors produced by pass 6 Test12= 9.66D-15 6.67D-09 XBig12= 4.51D-07 1.97D-04. 6 vectors produced by pass 7 Test12= 9.66D-15 6.67D-09 XBig12= 8.15D-09 1.84D-05. 5 vectors produced by pass 8 Test12= 9.66D-15 6.67D-09 XBig12= 3.68D-11 1.77D-06. 3 vectors produced by pass 9 Test12= 9.66D-15 6.67D-09 XBig12= 1.00D-13 6.54D-08. 1 vectors produced by pass 10 Test12= 9.66D-15 6.67D-09 XBig12= 1.51D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 100 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 -33.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -115.790 -0.003 -115.791 0.004 -0.086 131.495 188.260 0.000 188.260 0.000 0.000 200.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT82.800S 2017-02-15T16:10:03.000+01:00 1-SG. -9.39928797e-23 -9.56807805e-23 -1.08665513e+00 -1.15790371e+02 -2.55466975e-03 -1.15791120e+02 4.44278625e-03 -8.56586743e-02 1.31495106e+02 -0.0010 -0.0008 -0.0004 16.2939 16.2955 151.5203 151.5206 370.9993 413.2101 1 2 3 4 5 6 7 PI|PI|SG|PI|PI|SG|SG 151.4666 151.4669 370.9993 413.2097 413.2110 667.7912 2105.5657 18.7896 18.7896 15.3468 13.5202 13.5202 19.2820 12.8184 0.2540 0.2540 1.2446 1.3601 1.3601 5.0662 33.4827 90.8982 90.9008 0.4552 50.2261 50.2299 211.7614 239.6647 8 29 6 7 0.70 -0.22 0.00 -0.27 0.08 0.00 -0.19 0.06 0.00 0.56 -0.17 0.00 0.22 0.70 0.00 -0.08 -0.27 0.00 -0.06 -0.19 0.00 0.17 0.56 0.00 0.00 0.00 0.28 0.00 0.00 0.20 0.00 0.00 -0.65 0.00 0.00 -0.68 -0.15 -0.14 0.00 0.11 0.10 0.00 -0.64 -0.63 0.00 0.24 0.24 0.00 0.14 -0.15 0.00 -0.10 0.11 0.00 0.63 -0.64 0.00 -0.24 0.24 0.00 0.00 0.00 0.96 0.00 0.00 -0.27 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 -0.64 298.150 1.00000 1 2 3 4 8 29 6 7 15.99491 62.92960 12.00000 14.00307 104.92759 0.00000 753.31623 753.31623 0.0 -0.44721 0.89443 0.0 0.89443 0.44721 1.0 0.0 0.0 1 25562.5 217.93 217.93 533.78 594.52 594.52 960.80 3029.44 0.009736 0.014437 0.015381 -0.015992 -365.354232 -365.349531 -365.348587 -365.379960 9.059 14.085 66.031 0.000 0.000 0.000 0.889 2.981 39.861 0.592 1.987 17.608 7.578 9.117 8.561 1 0.619 1.901 2.654 2 0.619 1.901 2.654 3 0.743 1.532 1.076 4 0.777 1.442 0.915 5 0.777 1.442 0.915 0.226889e+08 7.355814 16.937387 0.682588e+12 11.834158 27.249157 0.207109e-03 -3.683801 -8.482265 1 0.133814e+01 0.126500 0.291277 2 0.133813e+01 0.126499 0.291275 3 0.490391e+00 -0.309457 -0.712552 4 0.427135e+00 -0.369435 -0.850655 5 0.427133e+00 -0.369436 -0.850659 0.623080e+01 0.794544 1.829504 1 0.192850e+01 0.285219 0.656741 2 0.192850e+01 0.285219 0.656740 3 0.120035e+01 0.079306 0.182609 4 0.115761e+01 0.063560 0.146353 5 0.115760e+01 0.063560 0.146352 0.100000e+01 0.000000 0.000000 0.422464e+08 7.625790 17.559030 0.259313e+04 3.413825 7.860623 agoa erabiliz: ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.70562 -13.99356 -9.86987 -4.17638 -2.47840 -2.46339 -2.46339 -0.55022 -0.43570 -0.11917 -0.02537 -0.00684 -0.00684 0.05756 0.05756 0.06983 0.07666 0.07669 0.13765 0.16391 0.16391 0.17831 0.26344 0.27763 0.27763 0.30480 0.32848 0.33701 0.33701 0.36139 0.36139 0.41328 0.46819 0.47313 0.47313 0.47740 0.52395 0.52395 0.54074 0.54075 0.54801 0.57799 0.58395 0.58395 0.69175 0.73195 0.73195 0.82949 0.89203 0.97058 1.11828 1.11828 1.15872 1.30313 1.30313 1.38591 1.56692 1.56692 1.57090 1.57096 1.63981 1.63981 1.65238 1.70914 1.88190 1.88190 1.94094 1.96695 1.96695 2.00508 2.22743 2.27225 2.27225 2.29927 2.29927 2.36446 2.44666 2.44666 2.96523 2.96523 2.99822 2.99822 3.19892 3.40869 3.65313 4.05874 57.77942 57.77942 57.99276 78.84637 1-SG. Mulliken charges: 1 1 2 3 4 O Cu C N -0.799793 -1.525830 1.059836 -0.734213 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 O Cu C N -0.799793 -1.525830 1.059836 -0.734213 -2.00000 0.0000 0.0000 -2.7620 2.7620 -43.9565 -43.9565 -89.5674 0.0000 0.0000 0.0000 15.2036 15.2036 -30.4072 0.0000 0.0000 0.0000 0.0000 0.0000 35.6987 0.0000 0.0000 0.5435 0.0000 0.0000 0.5435 0.0000 -141.3619 -141.3619 -1096.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.1207 -154.2328 -154.2328 0.0000 0.0000 0.0000 (SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI) 0 1-SG -365.3639678 3.358E-9 6.435E-5 0.0097362 0.014437 C*V [C*(N1C1Cu1O1)] -1.0866551 0. 0. -1.9106843 0.0009499 -0.0000909 -0.0000361 -1.4212279 0.0000011 -0.0000398 0.0000055 -1.421227 0.6004275 -0.0029468 -0.0005322 -0.0010284 0.5520445 0.0000307 0.00014 -0.0000154 0.5520466 0.9511491 0.005423 0.0005498 0.0014469 -0.6814394 -0.0000432 0.0003796 0.0000119 -0.6814586 -1.6408923 -0.0034261 0.0000734 -0.0003823 -0.4493771 0.0000114 -0.0004799 -0.0000021 -0.449361 131.4951062|-0.0856392|-115.7911205|-0.0044233|0.0025547|-115.7903709 0.21375264 -0.00000035 0.01190110 -0.00000011 0. 0.01190109 -0.20534106 0.00000132 0.00000221 0.30090616 -0.00001139 -0.02421954 -0.00000007 0.00003547 0.05532180 0.00000065 0. -0.02421952 -0.00000720 0.00000019 0.05532168 -0.00284706 -0.00000235 -0.00000312 -0.07845943 -0.00006516 0.00001057 1.13671649 0.00001594 0.01558089 0.00000009 -0.00005004 -0.04621661 -0.00000026 0.00009187 0.05655322 0.00000472 0. 0.01558091 -0.00001168 -0.00000014 -0.04621658 0.00002313 0.00000019 0.05655321 -0.00556452 0.00000138 0.00000103 -0.01710567 0.00004108 -0.00000402 -1.05541000 -0.00005777 -0.00001617 1.07808019 -0.00000420 -0.00326245 -0.00000003 0.00001326 0.01511435 0.00000007 -0.00002436 -0.02591750 -0.00000005 0.00001530 0.01406560 -0.00000526 0. -0.00326248 0.00001668 0.00000002 0.01511442 -0.00003058 -0.00000002 -0.02591754 0.00001916 0. 0.01406560 0.00002789 0. 0. 0.00001386 0. 0. -0.00017556 0. 0. 0.00013382 0. 0. -0.000027888 0.000000000 0.000000000 -0.000013858 0.000000000 0.000000000 0.000175563 0.000000000 0.000000000 -0.000133816 0.000000000 0.000000000 105.5628 AuxInfo=1/0/N:3,4;2;1/CRV:1.1,2.1;;/rA:4O1CuC2N1/rB:s1;s2;s3;/rC:;;;;