***,Cr-IS1-M8-AVDZ-CCSDT memory,400,m gprint,basis,orbitals,civector; gthresh,printci=0.05; file,2,cr-is1-m8-avdz-ccsdt.wfu,old geometry={angstrom; V -0.37577200 -0.61692500 0.00001200 V -2.06758100 0.02363600 -0.00001000 C -0.58122200 1.38919100 0.00000200 C 0.72022300 1.21999200 0.00002000 Cr 2.30679700 -0.08372700 -0.00000800 } basis={ c=avdz v=avdz cr=avdz } {rks,b,pw91c; wf,83,1,7; ACCU,14; } {pop;density,type=spin} pop put,molden,Cr-IS1-M8-AVDZ-CCSDT.molden {rccsd(t),maxit=100; shift,2,2; core,29; closed,38; occ,45; wf,83,1,7; } Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.02 sec, 513 directives. Default parameters read. Elapsed time= 0.19 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 30 Aug 2012 10:17:55 ********************************************************************************************************************************** LABEL * Cr-IS1-M8-AVDZ-CCSDT Linux-2.6.32-431.el6.x86_64/node20(x86_64) 64 bit mpp version DATE: 31-Dec-17 TIME: 21:32:16 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 Variable memory set to 400000000 words, buffer space 230000 words Permanent file 2 cr-is1-m8-avdz-ccsdt.wfu assigned. Implementation=df Size= 4.60 MB PROGRAM * RESTART Reading variables from file 2 _NUMVAR = 779.00000000 _RPAREF = 23.00000000 _DKROLL_DONE = 0.00000000 _FOCKDONE = 1.00000000 _INTDONE = 1.00000000 _SCFDONE = 1.00000000 _DIRECT = 0.00000000 _DKHO = -1.00000000 _DFTNAME = B+PW91C _DFTFUNC = B88 _DFTFUNC = PW91C _BASIS = C=AVDZ,V=AVDZ,CR=AVDZ _NELEC = 83.00000000 _PROGRAM = RCCSD(T) _CPUSTEP = 2040.56000000 _SYSSTEP = 57.20000000 _WALLSTEP = 2151.15000000 _ATCHARGE(1:5) = -1.37767370 0.46377759 0.27961687 -0.35780335 -0.00791742 _BASINP = 610.00000000 _CPUTOT = 2079.61000000 _CPUCCSD = 0.00000000 _SYSCCSD = 0.00000000 _WALLCCSD = 0.00000000 _CPUF12 = 0.00000000 _SYSF12 = 0.00000000 _WALLF12 = 0.00000000 _CPUF12B = 0.00000000 _SYSF12B = 0.00000000 _WALLF12B = 0.00000000 _CPUTRANS = 0.00000000 _SYSTRANS = 0.00000000 _WALLTRANS = 0.00000000 _DFTEXFAC = 0.00000000 _DFTFAC(1:2) = 1.00000000 1.00000000 _DFTFUN = -150.61549784 _DFTFUNS(1:2) = -146.92422083 -3.69127701 _DMX_SCF = -0.52210726 _DMY_SCF = -0.10236325 _DMZ_SCF = 0.00000564 _EHOMO = 0.01721729 _ELUMO = 0.03051304 _EMP2 = -3006.04676104 _EMP2_SING = -0.68371229 _EMP2_TRIP = -0.98855163 _ECSING = -0.50865167 _ECTRIP = -0.48683098 _ECSINGLES = -0.07056460 _ENERGC = -3005.30911813 _ENERG_CC = 0.00000000 _ENERG_CV = 0.00000000 _ENERG_VV = -1.06604725 _ENERGR = -3004.24307088 _ENERGT(1:3) = -3005.48882469 -3005.47698093 -3005.48020102 _ENERGY = -3005.48882469 _ENUC = 534.03490296 _EPS1(1:45) = -214.32447087 -195.53753348 -195.53153092 -24.04079115 -21.61835819 -21.60935429 -20.41628974 -20.41460511 -20.41384657 -18.20859219 -18.20537497 -18.19748647 -18.19523835 -18.19385269 -18.18891412 -9.74989730 -9.74909705 -2.50382060 -2.30229968 -2.25426646 -1.50026006 -1.49518019 -1.49412666 -1.42352616 -1.37574404 -1.36568194 -1.34631466 -1.33833537 -1.27270677 -0.50884146 -0.22204571 -0.14160641 -0.11630675 -0.09967076 -0.05264735 -0.03923246 -0.02615279 -0.00760941 -0.01845539 -0.01776791 -0.01616766 -0.01505620 -0.01206324 0.01157177 0.01721729 _GRADEXFAC = 0.00000000 _GRADMETHOD = 0.00000000 _GRID = 1800.20000000 _GRID_BLOCKSIZE = 127.00000000 _ITERATIONS = 38.00000000 _LASTNELEC = 83.00000000 _LASTSPIN = 7.00000000 _LASTSYM = 1.00000000 _NGRID = 52996.00000000 _ORBITAL = 2100.20000000 _ECDIAG = -0.15857937 _EPDIAG = -0.15857937 _SEIG_MIN = 0.00000160 _SEWPROP = 1.00000000 _SSQUARED = 15.95761006 _STATUS = 1.00000000 _SYSTOT = 61.60000000 _T1DIAG = 0.06159473 _D1DIAG = 0.21762030 _WALLTOT = 2206.95000000 _DATE = 30-Dec-17 _LASTORB = RKS _MACHINE = Linux-2.6.32-279.el6.x86_64/node31(x86_64) 64 bit mpp version _METHODC = RCCSD _METHODT = RCCSD(T) _METHODT = RCCSD[T] _METHODT = RCCSD-T _OUTPUT = /home/chenh/ly/molpro/Reaction/N2/Cr/Cr-IS1-M8-AVDZ-UKS.xml _PGROUP = C1 _TIME = 16:50:14 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 4.82 500 610 700 1000 520 1800 2200 73 2100 VAR BASINP GEOM BASIS MCVARS GRID UKS MCVARS RKS PROGRAMS * TOTAL RESTART CPU TIMES * 0.21 0.03 REAL TIME * 0.37 SEC DISK USED * 0.33 MB ********************************************************************************************************************************** Geometry recognized as XYZ SETTING BASIS = C=AVDZ,V=AVDZ,CR=AVDZ Recomputing integrals since basis changed Using spherical harmonics Library entry V S aug-cc-pVDZ selected for orbital group 1 Library entry V P aug-cc-pVDZ selected for orbital group 1 Library entry V D aug-cc-pVDZ selected for orbital group 1 Library entry V F aug-cc-pVDZ selected for orbital group 1 Library entry C S aug-cc-pVDZ selected for orbital group 2 Library entry C P aug-cc-pVDZ selected for orbital group 2 Library entry C D aug-cc-pVDZ selected for orbital group 2 Library entry CR S aug-cc-pVDZ selected for orbital group 3 Library entry CR P aug-cc-pVDZ selected for orbital group 3 Library entry CR D aug-cc-pVDZ selected for orbital group 3 Library entry CR F aug-cc-pVDZ selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 V 23.00 -0.710106168 -1.165819294 0.000022677 2 V 23.00 -3.907161845 0.044665567 -0.000018897 3 C 6.00 -1.098350402 2.625190534 0.000003779 4 C 6.00 1.361024224 2.305450763 0.000037795 5 CR 24.00 4.359214571 -0.158221100 -0.000015118 Bond lengths in Bohr (Angstrom) 1-2 3.418543345 1-3 3.810838372 1-4 4.042189617 1-5 5.168487871 2-3 3.814253640 ( 1.809015226) ( 2.016608814) ( 2.139034620) ( 2.735045986) ( 2.018416096) 2-4 5.732794620 3-4 2.480071989 4-5 3.880570114 ( 3.033664257) ( 1.312397573) ( 2.053509262) Bond angles 1-2-3 63.31237574 1-2-4 43.96398139 1-3-2 53.27291680 1-3-4 76.74522576 1-4-2 35.95155197 1-4-3 66.58501506 1-4-5 81.41176296 1-5-4 50.65243634 2-1-3 63.41470746 2-1-4 100.08446665 2-1-5 148.02026733 2-3-4 130.01814255 2-4-3 30.63346309 2-4-5 117.36331491 3-1-4 36.66975919 3-1-5 84.60555988 3-2-4 19.34839436 3-4-5 147.99677798 4-1-5 47.93580070 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 3321857.000000 0.000008 -0.000005 0.000001 0.000000 0.000000 0.000000 2.1 A 497435.600000 0.000063 -0.000035 0.000007 -0.000002 -0.000003 0.000000 3.1 A 113202.700000 0.000329 -0.000184 0.000038 -0.000009 -0.000017 0.000000 4.1 A 32063.330000 0.001386 -0.000777 0.000161 -0.000037 -0.000073 0.000000 5.1 A 10459.620000 0.005016 -0.002820 0.000585 -0.000136 -0.000251 0.000000 6.1 A 3775.506000 0.016069 -0.009087 0.001898 -0.000439 -0.000873 0.000000 1472.040000 0.045742 -0.026271 0.005551 -0.001287 -0.002348 0.000000 609.933100 0.112854 -0.067127 0.014606 -0.003382 -0.006853 0.000000 265.263400 0.225434 -0.145113 0.033430 -0.007766 -0.013764 0.000000 119.860700 0.314046 -0.241248 0.062357 -0.014480 -0.030847 0.000000 55.448910 0.226782 -0.241631 0.073124 -0.017155 -0.025622 0.000000 24.983720 0.073341 0.030674 -0.019115 0.004610 -0.010051 0.000000 11.880560 0.110247 0.497042 -0.281725 0.068278 0.179533 0.000000 5.660311 0.113136 0.495887 -0.448815 0.116137 0.152240 0.000000 2.495703 0.019713 0.091819 0.092027 -0.032770 0.094839 0.000000 1.177866 -0.000472 -0.005393 0.711012 -0.228000 -1.014876 0.000000 0.520044 0.000186 0.000710 0.430927 -0.279399 0.230881 0.000000 0.115965 -0.000062 -0.000636 0.026046 0.277116 2.113321 0.000000 0.058938 0.000073 0.000598 -0.011010 0.585300 -1.253048 0.000000 0.026946 -0.000006 -0.000110 0.004106 0.296395 -0.613950 1.000000 7.1 A 1 1s 0.012320 1.000000 8.1 A 1 2px 13273.200000 0.000043 3142.126000 0.000384 1020.588000 0.002210 390.440700 0.009678 165.504300 0.033936 75.320060 0.095917 36.055030 0.208853 17.804360 0.330660 9.002929 0.332312 4.594544 0.158188 2.276760 0.022252 1.101178 -0.001565 0.518638 -0.001353 0.200565 -0.000265 0.081291 0.000029 0.031795 -0.000011 9.1 A 1 2py 13273.200000 0.000043 3142.126000 0.000384 1020.588000 0.002210 390.440700 0.009678 165.504300 0.033936 75.320060 0.095917 36.055030 0.208853 17.804360 0.330660 9.002929 0.332312 4.594544 0.158188 2.276760 0.022252 1.101178 -0.001565 0.518638 -0.001353 0.200565 -0.000265 0.081291 0.000029 0.031795 -0.000011 10.1 A 1 2pz 13273.200000 0.000043 3142.126000 0.000384 1020.588000 0.002210 390.440700 0.009678 165.504300 0.033936 75.320060 0.095917 36.055030 0.208853 17.804360 0.330660 9.002929 0.332312 4.594544 0.158188 2.276760 0.022252 1.101178 -0.001565 0.518638 -0.001353 0.200565 -0.000265 0.081291 0.000029 0.031795 -0.000011 11.1 A 1 2px 13273.200000 -0.000015 3142.126000 -0.000131 1020.588000 -0.000755 390.440700 -0.003325 165.504300 -0.011811 75.320060 -0.034256 36.055030 -0.077363 17.804360 -0.128456 9.002929 -0.135078 4.594544 0.020838 2.276760 0.320499 1.101178 0.460260 0.518638 0.295346 0.200565 0.049046 0.081291 -0.003824 0.031795 0.001585 12.1 A 1 2py 13273.200000 -0.000015 3142.126000 -0.000131 1020.588000 -0.000755 390.440700 -0.003325 165.504300 -0.011811 75.320060 -0.034256 36.055030 -0.077363 17.804360 -0.128456 9.002929 -0.135078 4.594544 0.020838 2.276760 0.320499 1.101178 0.460260 0.518638 0.295346 0.200565 0.049046 0.081291 -0.003824 0.031795 0.001585 13.1 A 1 2pz 13273.200000 -0.000015 3142.126000 -0.000131 1020.588000 -0.000755 390.440700 -0.003325 165.504300 -0.011811 75.320060 -0.034256 36.055030 -0.077363 17.804360 -0.128456 9.002929 -0.135078 4.594544 0.020838 2.276760 0.320499 1.101178 0.460260 0.518638 0.295346 0.200565 0.049046 0.081291 -0.003824 0.031795 0.001585 14.1 A 1 2px 13273.200000 0.000004 3142.126000 0.000032 1020.588000 0.000183 390.440700 0.000802 165.504300 0.002862 75.320060 0.008287 36.055030 0.018870 17.804360 0.031307 9.002929 0.033660 4.594544 -0.009479 2.276760 -0.092313 1.101178 -0.148989 0.518638 -0.083644 0.200565 0.249339 0.081291 0.580515 0.031795 0.322380 15.1 A 1 2py 13273.200000 0.000004 3142.126000 0.000032 1020.588000 0.000183 390.440700 0.000802 165.504300 0.002862 75.320060 0.008287 36.055030 0.018870 17.804360 0.031307 9.002929 0.033660 4.594544 -0.009479 2.276760 -0.092313 1.101178 -0.148989 0.518638 -0.083644 0.200565 0.249339 0.081291 0.580515 0.031795 0.322380 16.1 A 1 2pz 13273.200000 0.000004 3142.126000 0.000032 1020.588000 0.000183 390.440700 0.000802 165.504300 0.002862 75.320060 0.008287 36.055030 0.018870 17.804360 0.031307 9.002929 0.033660 4.594544 -0.009479 2.276760 -0.092313 1.101178 -0.148989 0.518638 -0.083644 0.200565 0.249339 0.081291 0.580515 0.031795 0.322380 17.1 A 1 2px 13273.200000 0.000004 3142.126000 0.000039 1020.588000 0.000223 390.440700 0.000996 165.504300 0.003498 75.320060 0.010296 36.055030 0.022962 17.804360 0.039208 9.002929 0.039943 4.594544 -0.007121 2.276760 -0.116225 1.101178 -0.169496 0.518638 -0.155374 0.200565 0.395022 0.081291 0.678908 0.031795 0.083122 18.1 A 1 2py 13273.200000 0.000004 3142.126000 0.000039 1020.588000 0.000223 390.440700 0.000996 165.504300 0.003498 75.320060 0.010296 36.055030 0.022962 17.804360 0.039208 9.002929 0.039943 4.594544 -0.007121 2.276760 -0.116225 1.101178 -0.169496 0.518638 -0.155374 0.200565 0.395022 0.081291 0.678908 0.031795 0.083122 19.1 A 1 2pz 13273.200000 0.000004 3142.126000 0.000039 1020.588000 0.000223 390.440700 0.000996 165.504300 0.003498 75.320060 0.010296 36.055030 0.022962 17.804360 0.039208 9.002929 0.039943 4.594544 -0.007121 2.276760 -0.116225 1.101178 -0.169496 0.518638 -0.155374 0.200565 0.395022 0.081291 0.678908 0.031795 0.083122 20.1 A 1 2px 13273.200000 0.000000 3142.126000 0.000000 1020.588000 0.000000 390.440700 0.000000 165.504300 0.000000 75.320060 0.000000 36.055030 0.000000 17.804360 0.000000 9.002929 0.000000 4.594544 0.000000 2.276760 0.000000 1.101178 0.000000 0.518638 0.000000 0.200565 0.000000 0.081291 0.000000 0.031795 1.000000 21.1 A 1 2py 13273.200000 0.000000 3142.126000 0.000000 1020.588000 0.000000 390.440700 0.000000 165.504300 0.000000 75.320060 0.000000 36.055030 0.000000 17.804360 0.000000 9.002929 0.000000 4.594544 0.000000 2.276760 0.000000 1.101178 0.000000 0.518638 0.000000 0.200565 0.000000 0.081291 0.000000 0.031795 1.000000 22.1 A 1 2pz 13273.200000 0.000000 3142.126000 0.000000 1020.588000 0.000000 390.440700 0.000000 165.504300 0.000000 75.320060 0.000000 36.055030 0.000000 17.804360 0.000000 9.002929 0.000000 4.594544 0.000000 2.276760 0.000000 1.101178 0.000000 0.518638 0.000000 0.200565 0.000000 0.081291 0.000000 0.031795 1.000000 23.1 A 1 2px 0.012440 1.000000 24.1 A 1 2py 0.012440 1.000000 25.1 A 1 2pz 0.012440 1.000000 26.1 A 1 3d0 77.611500 0.003595 22.915900 0.025210 8.279540 0.094786 3.309930 0.230363 1.358630 0.352894 0.541350 0.370414 0.202356 0.245718 0.067568 0.060993 27.1 A 1 3d2- 77.611500 0.003595 22.915900 0.025210 8.279540 0.094786 3.309930 0.230363 1.358630 0.352894 0.541350 0.370414 0.202356 0.245718 0.067568 0.060993 28.1 A 1 3d1+ 77.611500 0.003595 22.915900 0.025210 8.279540 0.094786 3.309930 0.230363 1.358630 0.352894 0.541350 0.370414 0.202356 0.245718 0.067568 0.060993 29.1 A 1 3d2+ 77.611500 0.003595 22.915900 0.025210 8.279540 0.094786 3.309930 0.230363 1.358630 0.352894 0.541350 0.370414 0.202356 0.245718 0.067568 0.060993 30.1 A 1 3d1- 77.611500 0.003595 22.915900 0.025210 8.279540 0.094786 3.309930 0.230363 1.358630 0.352894 0.541350 0.370414 0.202356 0.245718 0.067568 0.060993 31.1 A 1 3d0 77.611500 -0.003818 22.915900 -0.026717 8.279540 -0.103690 3.309930 -0.247689 1.358630 -0.311523 0.541350 -0.022827 0.202356 0.569726 0.067568 0.419493 32.1 A 1 3d2- 77.611500 -0.003818 22.915900 -0.026717 8.279540 -0.103690 3.309930 -0.247689 1.358630 -0.311523 0.541350 -0.022827 0.202356 0.569726 0.067568 0.419493 33.1 A 1 3d1+ 77.611500 -0.003818 22.915900 -0.026717 8.279540 -0.103690 3.309930 -0.247689 1.358630 -0.311523 0.541350 -0.022827 0.202356 0.569726 0.067568 0.419493 34.1 A 1 3d2+ 77.611500 -0.003818 22.915900 -0.026717 8.279540 -0.103690 3.309930 -0.247689 1.358630 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0.461773 0.558695 0.281290 0.208924 0.041843 0.084608 -0.004002 0.033258 0.001521 177.1 A 5 2pz 14454.200000 -0.000015 3421.676000 -0.000135 1111.387000 -0.000777 425.191800 -0.003427 180.262300 -0.012189 82.061170 -0.035388 39.297260 -0.079915 19.419590 -0.132335 9.828899 -0.135401 5.016810 0.032008 2.487091 0.333849 1.198780 0.461773 0.558695 0.281290 0.208924 0.041843 0.084608 -0.004002 0.033258 0.001521 178.1 A 5 2px 14454.200000 0.000004 3421.676000 0.000032 1111.387000 0.000185 425.191800 0.000810 180.262300 0.002906 82.061170 0.008391 39.297260 0.019193 19.419590 0.031564 9.828899 0.033417 5.016810 -0.012907 2.487091 -0.093659 1.198780 -0.149977 0.558695 -0.067234 0.208924 0.270759 0.084608 0.575807 0.033258 0.301121 179.1 A 5 2py 14454.200000 0.000004 3421.676000 0.000032 1111.387000 0.000185 425.191800 0.000810 180.262300 0.002906 82.061170 0.008391 39.297260 0.019193 19.419590 0.031564 9.828899 0.033417 5.016810 -0.012907 2.487091 -0.093659 1.198780 -0.149977 0.558695 -0.067234 0.208924 0.270759 0.084608 0.575807 0.033258 0.301121 180.1 A 5 2pz 14454.200000 0.000004 3421.676000 0.000032 1111.387000 0.000185 425.191800 0.000810 180.262300 0.002906 82.061170 0.008391 39.297260 0.019193 19.419590 0.031564 9.828899 0.033417 5.016810 -0.012907 2.487091 -0.093659 1.198780 -0.149977 0.558695 -0.067234 0.208924 0.270759 0.084608 0.575807 0.033258 0.301121 181.1 A 5 2px 14454.200000 0.000004 3421.676000 0.000040 1111.387000 0.000229 425.191800 0.001019 180.262300 0.003602 82.061170 0.010550 39.297260 0.023702 19.419590 0.039988 9.828899 0.040437 5.016810 -0.012074 2.487091 -0.118939 1.198780 -0.178100 0.558695 -0.123865 0.208924 0.429722 0.084608 0.650786 0.033258 0.064171 182.1 A 5 2py 14454.200000 0.000004 3421.676000 0.000040 1111.387000 0.000229 425.191800 0.001019 180.262300 0.003602 82.061170 0.010550 39.297260 0.023702 19.419590 0.039988 9.828899 0.040437 5.016810 -0.012074 2.487091 -0.118939 1.198780 -0.178100 0.558695 -0.123865 0.208924 0.429722 0.084608 0.650786 0.033258 0.064171 183.1 A 5 2pz 14454.200000 0.000004 3421.676000 0.000040 1111.387000 0.000229 425.191800 0.001019 180.262300 0.003602 82.061170 0.010550 39.297260 0.023702 19.419590 0.039988 9.828899 0.040437 5.016810 -0.012074 2.487091 -0.118939 1.198780 -0.178100 0.558695 -0.123865 0.208924 0.429722 0.084608 0.650786 0.033258 0.064171 184.1 A 5 2px 14454.200000 0.000000 3421.676000 0.000000 1111.387000 0.000000 425.191800 0.000000 180.262300 0.000000 82.061170 0.000000 39.297260 0.000000 19.419590 0.000000 9.828899 0.000000 5.016810 0.000000 2.487091 0.000000 1.198780 0.000000 0.558695 0.000000 0.208924 0.000000 0.084608 0.000000 0.033258 1.000000 185.1 A 5 2py 14454.200000 0.000000 3421.676000 0.000000 1111.387000 0.000000 425.191800 0.000000 180.262300 0.000000 82.061170 0.000000 39.297260 0.000000 19.419590 0.000000 9.828899 0.000000 5.016810 0.000000 2.487091 0.000000 1.198780 0.000000 0.558695 0.000000 0.208924 0.000000 0.084608 0.000000 0.033258 1.000000 186.1 A 5 2pz 14454.200000 0.000000 3421.676000 0.000000 1111.387000 0.000000 425.191800 0.000000 180.262300 0.000000 82.061170 0.000000 39.297260 0.000000 19.419590 0.000000 9.828899 0.000000 5.016810 0.000000 2.487091 0.000000 1.198780 0.000000 0.558695 0.000000 0.208924 0.000000 0.084608 0.000000 0.033258 1.000000 187.1 A 5 2px 0.013070 1.000000 188.1 A 5 2py 0.013070 1.000000 189.1 A 5 2pz 0.013070 1.000000 190.1 A 5 3d0 88.576800 0.003621 26.204500 0.025766 9.517470 0.097556 3.822480 0.236312 1.575120 0.358286 0.628928 0.368543 0.234424 0.235494 0.076815 0.053156 191.1 A 5 3d2- 88.576800 0.003621 26.204500 0.025766 9.517470 0.097556 3.822480 0.236312 1.575120 0.358286 0.628928 0.368543 0.234424 0.235494 0.076815 0.053156 192.1 A 5 3d1+ 88.576800 0.003621 26.204500 0.025766 9.517470 0.097556 3.822480 0.236312 1.575120 0.358286 0.628928 0.368543 0.234424 0.235494 0.076815 0.053156 193.1 A 5 3d2+ 88.576800 0.003621 26.204500 0.025766 9.517470 0.097556 3.822480 0.236312 1.575120 0.358286 0.628928 0.368543 0.234424 0.235494 0.076815 0.053156 194.1 A 5 3d1- 88.576800 0.003621 26.204500 0.025766 9.517470 0.097556 3.822480 0.236312 1.575120 0.358286 0.628928 0.368543 0.234424 0.235494 0.076815 0.053156 195.1 A 5 3d0 88.576800 -0.004122 26.204500 -0.029307 9.517470 -0.115062 3.822480 -0.273068 1.575120 -0.314423 0.628928 0.042097 0.234424 0.591403 0.076815 0.358215 196.1 A 5 3d2- 88.576800 -0.004122 26.204500 -0.029307 9.517470 -0.115062 3.822480 -0.273068 1.575120 -0.314423 0.628928 0.042097 0.234424 0.591403 0.076815 0.358215 197.1 A 5 3d1+ 88.576800 -0.004122 26.204500 -0.029307 9.517470 -0.115062 3.822480 -0.273068 1.575120 -0.314423 0.628928 0.042097 0.234424 0.591403 0.076815 0.358215 198.1 A 5 3d2+ 88.576800 -0.004122 26.204500 -0.029307 9.517470 -0.115062 3.822480 -0.273068 1.575120 -0.314423 0.628928 0.042097 0.234424 0.591403 0.076815 0.358215 199.1 A 5 3d1- 88.576800 -0.004122 26.204500 -0.029307 9.517470 -0.115062 3.822480 -0.273068 1.575120 -0.314423 0.628928 0.042097 0.234424 0.591403 0.076815 0.358215 200.1 A 5 3d0 88.576800 0.000000 26.204500 0.000000 9.517470 0.000000 3.822480 0.000000 1.575120 0.000000 0.628928 0.000000 0.234424 0.000000 0.076815 1.000000 201.1 A 5 3d2- 88.576800 0.000000 26.204500 0.000000 9.517470 0.000000 3.822480 0.000000 1.575120 0.000000 0.628928 0.000000 0.234424 0.000000 0.076815 1.000000 202.1 A 5 3d1+ 88.576800 0.000000 26.204500 0.000000 9.517470 0.000000 3.822480 0.000000 1.575120 0.000000 0.628928 0.000000 0.234424 0.000000 0.076815 1.000000 203.1 A 5 3d2+ 88.576800 0.000000 26.204500 0.000000 9.517470 0.000000 3.822480 0.000000 1.575120 0.000000 0.628928 0.000000 0.234424 0.000000 0.076815 1.000000 204.1 A 5 3d1- 88.576800 0.000000 26.204500 0.000000 9.517470 0.000000 3.822480 0.000000 1.575120 0.000000 0.628928 0.000000 0.234424 0.000000 0.076815 1.000000 205.1 A 5 3d0 0.025170 1.000000 206.1 A 5 3d2- 0.025170 1.000000 207.1 A 5 3d1+ 0.025170 1.000000 208.1 A 5 3d2+ 0.025170 1.000000 209.1 A 5 3d1- 0.025170 1.000000 210.1 A 5 4f1+ 2.221100 0.423545 0.523100 0.774114 211.1 A 5 4f1- 2.221100 0.423545 0.523100 0.774114 212.1 A 5 4f0 2.221100 0.423545 0.523100 0.774114 213.1 A 5 4f3+ 2.221100 0.423545 0.523100 0.774114 214.1 A 5 4f2- 2.221100 0.423545 0.523100 0.774114 215.1 A 5 4f3- 2.221100 0.423545 0.523100 0.774114 216.1 A 5 4f2+ 2.221100 0.423545 0.523100 0.774114 217.1 A 5 4f1+ 0.176360 1.000000 218.1 A 5 4f1- 0.176360 1.000000 219.1 A 5 4f0 0.176360 1.000000 220.1 A 5 4f3+ 0.176360 1.000000 221.1 A 5 4f2- 0.176360 1.000000 222.1 A 5 4f3- 0.176360 1.000000 223.1 A 5 4f2+ 0.176360 1.000000 NUCLEAR CHARGE: 82 NUMBER OF PRIMITIVE AOS: 542 NUMBER OF SYMMETRY AOS: 484 NUMBER OF CONTRACTIONS: 223 ( 223A ) NUMBER OF CORE ORBITALS: 29 ( 29A ) NUMBER OF VALENCE ORBITALS: 26 ( 26A ) NUCLEAR REPULSION ENERGY 534.03490296 Eigenvalues of metric 1 0.160E-05 0.110E-04 0.146E-04 0.154E-04 0.371E-04 0.388E-04 0.446E-04 0.480E-04 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1316.487 MB (compressed) written to integral file ( 43.7%) Node minimum: 82.575 MB, node maximum: 179.044 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31187530. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15993660 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 376615116. AND WROTE 29670399. INTEGRALS IN 86 RECORDS. CPU TIME: 5.99 SEC, REAL TIME: 6.45 SEC SORT2 READ 296656874. AND WROTE 311912776. INTEGRALS IN 5610 RECORDS. CPU TIME: 0.70 SEC, REAL TIME: 1.04 SEC Node minimum: 31180039. Node maximum: 31202518. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.53 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 4.82 500 610 700 1000 520 1800 2200 73 2100 VAR BASINP GEOM BASIS MCVARS GRID UKS MCVARS RKS PROGRAMS * TOTAL INT RESTART CPU TIMES * 16.66 16.44 0.03 REAL TIME * 17.88 SEC DISK USED * 4.89 GB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B=B88 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: PW91C(Automatically generated (new) PW91C) Gradient terms: 1 Use grid at 1800.2 Functional: B88 Factor: 1.0000 Functional: PW91C Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52996 points in CPU time 0.3 Computed new grid on record 1800.1 in CPU time 0.3 187930 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted open shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 45+ 38- SPACE SYMMETRY=1 SPIN SYMMETRY: Octet CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.66E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -3008.92912103 3640.596805 -0.52211 -0.10236 0.00001 0 start 2 0.000D+00 0.514D-08 -3008.92912103 3640.596790 -0.52214 -0.10235 0.00001 0 orth Final alpha occupancy: 45 Final beta occupancy: 38 !RKS STATE 1.1 Energy -3008.929121033652 Nuclear energy 534.03490296 One-electron energy -5212.64692229 Two-electron energy 1820.29839516 Density functional -150.61549686 B88=-146.92421989 PW91C= -3.69127698 Virial quotient -1.00166243 !RKS STATE 1.1 Dipole moment -0.52213908 -0.10235223 0.00000564 Dipole moment /Debye -1.32705824 -0.26013638 0.00001432 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 3 1s 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 4 1s 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 5 1s 5 1s 5 1s 5 1s 5 1s 5 1s 5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 4f1+ 5 4f1- 5 4f0 5 4f3+ 5 4f2- 5 4f3- 5 4f2+ 5 4f1+ 5 4f1- 5 4f0 5 4f3+ 5 4f2- 5 4f3- 5 4f2+ 1.1 2 -214.3245 -511.9406 0.000008 0.000020 0.000097 0.000195 0.000031 -0.000090 -0.000421 -0.000001 0.000001 0.000000 -0.000005 0.000021 0.000000 -0.000268 0.000021 0.000000 0.000203 0.000042 0.000000 0.000035 0.000067 0.000000 0.000046 -0.000001 0.000000 -0.000010 -0.000003 0.000000 0.000008 0.000000 -0.000013 -0.000003 0.000000 0.000010 0.000000 0.000018 -0.000042 0.000000 -0.000045 0.000000 0.000023 -0.000008 0.000000 -0.000052 0.000000 -0.000002 -0.000002 0.000000 0.000003 0.000000 0.000002 0.000000 0.000007 0.000004 0.000000 0.000004 0.000000 -0.000014 0.000000 -0.000010 -0.000027 -0.000126 -0.000235 -0.000045 -0.000022 0.000302 -0.000003 -0.000002 0.000000 -0.000046 -0.000036 0.000000 -0.000107 0.000125 0.000000 -0.000039 -0.000194 0.000000 -0.000055 -0.000087 0.000000 0.000033 -0.000039 0.000000 0.000012 -0.000009 0.000000 0.000006 0.000000 0.000017 -0.000012 0.000000 0.000009 0.000000 0.000005 -0.000020 0.000000 -0.000037 0.000000 -0.000002 -0.000008 0.000000 -0.000015 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 0.000003 0.000000 0.000003 -0.000004 0.000000 -0.000002 0.000000 -0.000001 0.000000 0.000012 0.000042 -0.000398 0.000347 0.000001 -0.000001 0.000000 -0.000285 0.000275 0.000000 0.000050 -0.000040 0.000000 0.000007 0.000006 0.000000 -0.000006 0.000000 -0.000015 0.000201 0.000000 0.000006 0.000000 0.000008 0.000032 0.000378 -0.000430 0.000008 -0.000006 0.000000 -0.000358 -0.000145 0.000000 0.000068 0.000034 0.000000 -0.000004 -0.000001 0.000000 0.000004 0.000000 0.000049 0.000237 0.000000 0.000068 0.000000 0.976499 -0.215505 -0.000684 -0.000743 -0.000445 0.001176 0.000113 0.000003 -0.000001 0.000000 -0.000041 0.000032 0.000000 0.001455 -0.000838 0.000000 -0.001237 0.000740 0.000000 -0.000418 0.000199 0.000000 -0.000034 -0.000015 0.000000 -0.000009 -0.000021 0.000000 0.000004 0.000000 -0.000009 -0.000028 0.000000 0.000004 0.000000 0.000031 0.000004 0.000000 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0.056060 0.000046 0.288168 0.492534 -0.000002 0.148571 -0.000005 -0.008785 -0.017631 0.000000 -0.003659 0.000000 0.045029 0.061555 0.000001 0.009701 0.000000 0.026194 0.059102 -0.000015 -0.001427 -0.000002 0.001390 -0.001364 0.000000 0.002248 0.000000 0.001439 0.000000 0.002551 -0.004161 0.000000 0.008914 0.000000 0.008231 0.000000 HOMO 45.1 0.017217 = 0.4685eV LUMO 46.1 0.030513 = 0.8303eV LUMO-HOMO 0.013296 = 0.3618eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.53 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 4.82 500 610 700 1000 520 1800 2200 73 2100 VAR BASINP GEOM BASIS MCVARS GRID UKS MCVARS RKS PROGRAMS * TOTAL RKS INT RESTART CPU TIMES * 18.04 1.38 16.44 0.03 REAL TIME * 20.08 SEC DISK USED * 4.89 GB SF USED * 0.20 MB GA USED * 1.70 MB (max) 1.70 MB (current) ********************************************************************************************************************************** 1PROGRAM * POP (Mulliken population analysis) Density matrix read from record 2100.2 Type=RKS/SPIN (state 1.1) Population analysis by basis function type Unique atom s p d f g Total Charge 1 V -0.29594 0.62174 0.25715 0.02839 0.00000 0.61133 +22.38867 2 V -0.09165 0.37625 0.70499 0.00173 0.00000 0.99132 +22.00868 3 C 0.02068 0.08053 0.02502 0.00000 0.00000 0.12623 + 5.87377 4 C 0.01661 0.09488 0.05181 0.00000 0.00000 0.16330 + 5.83670 5 CR 0.37493 0.30260 4.42925 0.00105 0.00000 5.10782 +18.89218 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.53 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 4.82 500 610 700 1000 520 1800 2200 73 2100 VAR BASINP GEOM BASIS MCVARS GRID UKS MCVARS RKS PROGRAMS * TOTAL POP RKS INT RESTART CPU TIMES * 18.05 0.00 1.38 16.44 0.03 REAL TIME * 20.10 SEC DISK USED * 4.89 GB SF USED * 0.20 MB GA USED * 1.70 MB (max) 1.70 MB (current) ********************************************************************************************************************************** 1PROGRAM * POP (Mulliken population analysis) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Population analysis by basis function type Unique atom s p d f g Total Charge 1 V 7.76761 12.64555 3.88815 0.07636 0.00000 24.37768 - 1.37768 2 V 6.07759 12.49952 3.92125 0.03786 0.00000 22.53622 + 0.46378 3 C 3.47640 2.16687 0.07712 0.00000 0.00000 5.72038 + 0.27962 4 C 3.82769 2.43565 0.09446 0.00000 0.00000 6.35780 - 0.35780 5 CR 6.70412 12.47793 4.80366 0.02222 0.00000 24.00792 - 0.00792 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.53 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 4.82 500 610 700 1000 520 1800 2200 73 2100 VAR BASINP GEOM BASIS MCVARS GRID UKS MCVARS RKS PROGRAMS * TOTAL POP POP RKS INT RESTART CPU TIMES * 18.05 0.00 0.00 1.38 16.44 0.03 REAL TIME * 20.12 SEC DISK USED * 4.89 GB SF USED * 0.20 MB GA USED * 1.70 MB (max) 1.70 MB (current) ********************************************************************************************************************************** Dump information in style MOLDEN to cr-is1-m8-avdz-ccsdt.molden Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Occupation numbers read from record 2100.2 Type=RKS/RHF (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Redundancy group numbers read from rec 2100.2 Type=RKS/RHF (state 1.1) DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -214.3245 GROUP= 2 DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -195.5375 GROUP= 2 DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -195.5315 GROUP= 2 DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -24.0408 GROUP= 2 DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -21.6184 GROUP= 2 DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 2.0000 eig= -21.6094 GROUP= 2 DUMP ORBITAL 7.1 AS ORBITAL 7 occ= 2.0000 eig= -20.4163 GROUP= 2 DUMP ORBITAL 8.1 AS ORBITAL 8 occ= 2.0000 eig= -20.4146 GROUP= 2 DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 2.0000 eig= -20.4138 GROUP= 2 DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 2.0000 eig= -18.2086 GROUP= 2 DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 2.0000 eig= -18.2054 GROUP= 2 DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 2.0000 eig= -18.1975 GROUP= 2 DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 2.0000 eig= -18.1952 GROUP= 2 DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 2.0000 eig= -18.1939 GROUP= 2 DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 2.0000 eig= -18.1889 GROUP= 2 DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 2.0000 eig= -9.7499 GROUP= 2 DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 2.0000 eig= -9.7491 GROUP= 2 DUMP ORBITAL 18.1 AS ORBITAL 18 occ= 2.0000 eig= -2.5038 GROUP= 2 DUMP ORBITAL 19.1 AS ORBITAL 19 occ= 2.0000 eig= -2.3023 GROUP= 2 DUMP ORBITAL 20.1 AS ORBITAL 20 occ= 2.0000 eig= -2.2543 GROUP= 2 DUMP ORBITAL 21.1 AS ORBITAL 21 occ= 2.0000 eig= -1.5003 GROUP= 2 DUMP ORBITAL 22.1 AS ORBITAL 22 occ= 2.0000 eig= -1.4952 GROUP= 2 DUMP ORBITAL 23.1 AS ORBITAL 23 occ= 2.0000 eig= -1.4941 GROUP= 2 DUMP ORBITAL 24.1 AS ORBITAL 24 occ= 2.0000 eig= -1.4235 GROUP= 2 DUMP ORBITAL 25.1 AS ORBITAL 25 occ= 2.0000 eig= -1.3757 GROUP= 2 DUMP ORBITAL 26.1 AS ORBITAL 26 occ= 2.0000 eig= -1.3657 GROUP= 2 DUMP ORBITAL 27.1 AS ORBITAL 27 occ= 2.0000 eig= -1.3463 GROUP= 2 DUMP ORBITAL 28.1 AS ORBITAL 28 occ= 2.0000 eig= -1.3383 GROUP= 2 DUMP ORBITAL 29.1 AS ORBITAL 29 occ= 2.0000 eig= -1.2727 GROUP= 2 DUMP ORBITAL 30.1 AS ORBITAL 30 occ= 2.0000 eig= -0.5088 GROUP= 2 DUMP ORBITAL 31.1 AS ORBITAL 31 occ= 2.0000 eig= -0.2220 GROUP= 2 DUMP ORBITAL 32.1 AS ORBITAL 32 occ= 2.0000 eig= -0.1416 GROUP= 2 DUMP ORBITAL 33.1 AS ORBITAL 33 occ= 2.0000 eig= -0.1163 GROUP= 2 DUMP ORBITAL 34.1 AS ORBITAL 34 occ= 2.0000 eig= -0.0997 GROUP= 2 DUMP ORBITAL 35.1 AS ORBITAL 35 occ= 2.0000 eig= -0.0526 GROUP= 2 DUMP ORBITAL 36.1 AS ORBITAL 36 occ= 2.0000 eig= -0.0392 GROUP= 2 DUMP ORBITAL 37.1 AS ORBITAL 37 occ= 2.0000 eig= -0.0262 GROUP= 2 DUMP ORBITAL 38.1 AS ORBITAL 38 occ= 2.0000 eig= -0.0076 GROUP= 2 DUMP ORBITAL 39.1 AS ORBITAL 39 occ= 1.0000 eig= -0.0185 GROUP= 1 DUMP ORBITAL 40.1 AS ORBITAL 40 occ= 1.0000 eig= -0.0178 GROUP= 1 DUMP ORBITAL 41.1 AS ORBITAL 41 occ= 1.0000 eig= -0.0162 GROUP= 1 DUMP ORBITAL 42.1 AS ORBITAL 42 occ= 1.0000 eig= -0.0151 GROUP= 1 DUMP ORBITAL 43.1 AS ORBITAL 43 occ= 1.0000 eig= -0.0121 GROUP= 1 DUMP ORBITAL 44.1 AS ORBITAL 44 occ= 1.0000 eig= 0.0116 GROUP= 1 DUMP ORBITAL 45.1 AS ORBITAL 45 occ= 1.0000 eig= 0.0172 GROUP= 1 Total charge: 83.000000 ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.66D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 29 ( 29 ) Number of closed-shell orbitals: 9 ( 9 ) Number of active orbitals: 7 ( 7 ) Number of external orbitals: 178 ( 178 ) Memory could be reduced to 167.54 Mwords without degradation in triples Number of N-1 electron functions: 25 Number of N-2 electron functions: 300 Number of singly external CSFs: 4625 Number of doubly external CSFs: 7583520 Total number of CSFs: 7588145 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 28.07 sec, npass= 1 Memory used: 106.83 MW Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.56394691 -1.19974513 -3005.44281585 -1.19974513 -0.22266990 0.58D-02 0.68D-01 0 0 30.74 2 1.83122834 -1.42241504 -3005.66548575 -0.22266990 -0.08064440 0.29D-02 0.25D-01 0 0 32.65 3 2.02836090 -1.55326973 -3005.79634045 -0.13085469 -0.03393461 0.17D-02 0.11D-01 1 1 34.73 4 2.44057742 -1.77182297 -3006.01489369 -0.21855324 -0.00293972 0.42D-03 0.65D-03 2 2 36.98 5 2.52725252 -1.79148826 -3006.03455898 -0.01966529 -0.00066617 0.16D-03 0.10D-03 3 3 39.32 6 2.56529175 -1.79852026 -3006.04159098 -0.00703200 -0.00019863 0.62D-04 0.19D-04 4 4 41.79 7 2.58591698 -1.80132256 -3006.04439328 -0.00280230 -0.00006908 0.24D-04 0.48D-05 5 5 44.41 8 2.59849467 -1.80269093 -3006.04576165 -0.00136837 -0.00002461 0.87D-05 0.16D-05 6 6 47.12 9 2.60299704 -1.80308884 -3006.04615956 -0.00039791 -0.00001405 0.49D-05 0.99D-06 6 5 49.80 10 2.60779029 -1.80343501 -3006.04650573 -0.00034617 -0.00000503 0.17D-05 0.38D-06 6 4 52.49 11 2.61073927 -1.80363239 -3006.04670311 -0.00019738 -0.00000175 0.60D-06 0.13D-06 6 1 55.19 12 2.61178786 -1.80369318 -3006.04676390 -0.00006079 -0.00000065 0.23D-06 0.43D-07 6 2 57.87 13 2.61255738 -1.80378933 -3006.04686005 -0.00009615 -0.00000033 0.12D-06 0.24D-07 6 3 60.57 14 2.61289753 -1.80382782 -3006.04689854 -0.00003849 -0.00000020 0.71D-07 0.16D-07 6 6 63.25 15 2.61292074 -1.80377871 -3006.04684943 0.00004911 -0.00000007 0.24D-07 0.47D-08 6 5 65.96 16 2.61274479 -1.80370301 -3006.04677373 0.00007570 -0.00000003 0.11D-07 0.20D-08 6 4 68.61 17 2.61273876 -1.80368667 -3006.04675739 0.00001634 -0.00000002 0.71D-08 0.98D-09 6 1 71.32 18 2.61278366 -1.80369713 -3006.04676785 -0.00001046 -0.00000001 0.45D-08 0.45D-09 6 2 74.63 19 2.61277955 -1.80371085 -3006.04678157 -0.00001371 -0.00000001 0.22D-08 0.18D-09 6 3 77.33 20 2.61272154 -1.80370608 -3006.04677680 0.00000477 0.00000000 0.10D-08 0.13D-09 6 6 80.03 21 2.61266880 -1.80369810 -3006.04676882 0.00000798 0.00000000 0.52D-09 0.82D-10 6 5 82.71 22 2.61262429 -1.80369197 -3006.04676268 0.00000613 0.00000000 0.30D-09 0.50D-10 6 4 85.39 23 2.61258375 -1.80368749 -3006.04675821 0.00000447 0.00000000 0.14D-09 0.23D-10 6 1 88.08 24 2.61256788 -1.80368682 -3006.04675754 0.00000067 0.00000000 0.66D-10 0.11D-10 6 2 90.76 Norm of t1 vector: 0.47868410 S-energy: -0.13142370 T1 diagnostic: 0.06568109 Norm of t2 vector: 1.17619276 P-energy: -1.67226312 Alpha-Beta: -0.98009904 Alpha-Alpha: -0.47421459 Beta-Beta: -0.21794949 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Alpha-Alpha] 6 1 8 -0.07788028 8 1 8 -0.07110133 9 1 8 -0.11610105 11 1 8 -0.08146921 11 1 9 0.05145142 14 1 8 -0.08710373 15 1 10 -0.07161690 16 1 8 0.13796803 I SYM. A A T(IA) [Beta-Beta] 3 1 8 0.06404256 4 1 6 -0.08246381 5 1 13 0.05137885 9 1 8 -0.09852960 9 1 9 0.05176849 Spin contamination 0.00000000 Reference energy -3004.243070717552 RHF-RMP2 correlation energy -1.803686823651 !RHF-RMP2 energy -3006.046757541202 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.32061271 -0.91977579 -3005.16284650 -0.91977579 -0.07011051 0.26D-02 0.17D-01 0 0 133.24 2 1.38086523 -0.98117535 -3005.22424607 -0.06139956 -0.01687988 0.79D-03 0.45D-02 1 1 175.07 3 1.45349687 -1.03416719 -3005.27723791 -0.05299184 -0.00281473 0.24D-03 0.72D-03 2 2 217.66 4 1.49565595 -1.04686235 -3005.28993307 -0.01269516 -0.00079966 0.12D-03 0.17D-03 3 3 260.41 5 1.52922254 -1.05430984 -3005.29738055 -0.00744748 -0.00031823 0.64D-04 0.56D-04 4 4 303.31 6 1.54800153 -1.05596536 -3005.29903608 -0.00165553 -0.00014514 0.39D-04 0.18D-04 5 5 346.41 7 1.56968146 -1.05959266 -3005.30266338 -0.00362730 -0.00008659 0.24D-04 0.10D-04 6 6 386.71 8 1.58050391 -1.06021777 -3005.30328849 -0.00062511 -0.00005049 0.16D-04 0.44D-05 6 1 426.23 9 1.59353198 -1.06132691 -3005.30439763 -0.00110914 -0.00003270 0.11D-04 0.25D-05 6 3 465.72 10 1.60251034 -1.06192398 -3005.30499470 -0.00059707 -0.00002228 0.78D-05 0.16D-05 6 4 505.13 11 1.61044636 -1.06246245 -3005.30553317 -0.00053847 -0.00001795 0.63D-05 0.12D-05 6 2 544.88 12 1.62217764 -1.06317584 -3005.30624656 -0.00071339 -0.00001275 0.45D-05 0.90D-06 6 5 584.22 13 1.63238554 -1.06362885 -3005.30669957 -0.00045301 -0.00000946 0.33D-05 0.68D-06 6 1 623.60 14 1.64245087 -1.06410983 -3005.30718055 -0.00048098 -0.00000712 0.25D-05 0.52D-06 6 6 662.95 15 1.65368677 -1.06465692 -3005.30772764 -0.00054709 -0.00000508 0.18D-05 0.37D-06 6 3 702.20 16 1.66298412 -1.06502465 -3005.30809537 -0.00036773 -0.00000368 0.13D-05 0.25D-06 6 4 741.63 17 1.67111401 -1.06529153 -3005.30836225 -0.00026688 -0.00000270 0.95D-06 0.19D-06 6 2 781.16 18 1.67772115 -1.06552639 -3005.30859711 -0.00023486 -0.00000211 0.76D-06 0.13D-06 6 5 820.61 19 1.68412360 -1.06572531 -3005.30879603 -0.00019892 -0.00000163 0.59D-06 0.10D-06 6 1 859.86 20 1.69051201 -1.06587501 -3005.30894573 -0.00014970 -0.00000123 0.45D-06 0.69D-07 6 6 899.04 21 1.69480726 -1.06599629 -3005.30906700 -0.00012128 -0.00000101 0.37D-06 0.54D-07 6 3 938.95 22 1.69920353 -1.06613652 -3005.30920724 -0.00014024 -0.00000081 0.30D-06 0.40D-07 6 4 981.64 23 1.70215793 -1.06618930 -3005.30926001 -0.00005277 -0.00000067 0.25D-06 0.33D-07 6 2 1021.03 24 1.70507811 -1.06621527 -3005.30928599 -0.00002597 -0.00000053 0.20D-06 0.26D-07 6 5 1060.70 25 1.70707341 -1.06624801 -3005.30931872 -0.00003274 -0.00000043 0.16D-06 0.22D-07 6 1 1103.99 26 1.70886010 -1.06627285 -3005.30934357 -0.00002485 -0.00000035 0.13D-06 0.19D-07 6 6 1147.06 27 1.71051591 -1.06627022 -3005.30934094 0.00000263 -0.00000027 0.99D-07 0.15D-07 6 3 1189.85 28 1.71158943 -1.06628064 -3005.30935136 -0.00001043 -0.00000022 0.83D-07 0.12D-07 6 4 1233.03 29 1.71254614 -1.06629802 -3005.30936873 -0.00001737 -0.00000019 0.69D-07 0.97D-08 6 2 1276.12 30 1.71326903 -1.06629124 -3005.30936195 0.00000678 -0.00000015 0.57D-07 0.80D-08 6 5 1319.28 31 1.71382789 -1.06627435 -3005.30934507 0.00001688 -0.00000013 0.47D-07 0.66D-08 6 1 1362.10 32 1.71417116 -1.06626932 -3005.30934004 0.00000503 -0.00000011 0.40D-07 0.56D-08 6 6 1404.92 33 1.71434100 -1.06625964 -3005.30933036 0.00000968 -0.00000009 0.34D-07 0.47D-08 6 3 1448.54 34 1.71435919 -1.06623333 -3005.30930405 0.00002631 -0.00000007 0.28D-07 0.39D-08 6 4 1494.72 35 1.71426405 -1.06621967 -3005.30929038 0.00001366 -0.00000006 0.24D-07 0.33D-08 6 2 1541.12 36 1.71407630 -1.06620990 -3005.30928062 0.00000976 -0.00000005 0.21D-07 0.29D-08 6 5 1586.94 37 1.71381738 -1.06619358 -3005.30926430 0.00001632 -0.00000005 0.18D-07 0.25D-08 6 1 1633.96 38 1.71347574 -1.06617471 -3005.30924542 0.00001887 -0.00000004 0.15D-07 0.20D-08 6 6 1680.91 39 1.71314286 -1.06616336 -3005.30923407 0.00001135 -0.00000003 0.13D-07 0.17D-08 6 3 1727.74 40 1.71280384 -1.06615119 -3005.30922190 0.00001217 -0.00000003 0.12D-07 0.14D-08 6 4 1774.55 41 1.71239618 -1.06613339 -3005.30920411 0.00001779 -0.00000003 0.11D-07 0.12D-08 6 2 1821.62 42 1.71204487 -1.06612215 -3005.30919287 0.00001124 -0.00000003 0.99D-08 0.10D-08 6 5 1868.54 43 1.71164002 -1.06611220 -3005.30918292 0.00000995 -0.00000002 0.90D-08 0.92D-09 6 1 1915.59 44 1.71119846 -1.06609990 -3005.30917062 0.00001231 -0.00000002 0.82D-08 0.83D-09 6 6 1962.54 45 1.71070974 -1.06608713 -3005.30915785 0.00001277 -0.00000002 0.73D-08 0.75D-09 6 3 2009.66 46 1.71021489 -1.06607713 -3005.30914784 0.00001000 -0.00000002 0.65D-08 0.68D-09 6 4 2059.25 47 1.70973037 -1.06606667 -3005.30913739 0.00001046 -0.00000001 0.57D-08 0.59D-09 6 2 2112.42 48 1.70917179 -1.06605309 -3005.30912380 0.00001358 -0.00000001 0.49D-08 0.52D-09 6 5 2164.51 49 1.70871085 -1.06604432 -3005.30911504 0.00000877 -0.00000001 0.43D-08 0.45D-09 6 1 2210.91 50 1.70826556 -1.06603715 -3005.30910786 0.00000717 -0.00000001 0.37D-08 0.39D-09 6 6 2257.57 51 1.70783469 -1.06602937 -3005.30910009 0.00000778 -0.00000001 0.32D-08 0.34D-09 6 3 2304.11 52 1.70743878 -1.06602309 -3005.30909380 0.00000628 -0.00000001 0.27D-08 0.28D-09 6 4 2351.31 53 1.70711191 -1.06601941 -3005.30909013 0.00000367 -0.00000001 0.24D-08 0.25D-09 6 2 2403.05 54 1.70685500 -1.06601637 -3005.30908708 0.00000305 -0.00000001 0.20D-08 0.22D-09 6 5 2455.03 55 1.70661322 -1.06601356 -3005.30908428 0.00000280 0.00000000 0.17D-08 0.20D-09 6 1 2506.70 56 1.70644185 -1.06601343 -3005.30908415 0.00000013 0.00000000 0.14D-08 0.18D-09 6 6 2557.01 Norm of t1 vector: 0.44882653 S-energy: -0.07049725 T1 diagnostic: 0.06147497 D1 diagnostic: 0.21689628 Norm of t2 vector: 0.71063113 P-energy: -0.99551618 Alpha-Beta: -0.64295012 Alpha-Alpha: -0.25414802 Beta-Beta: -0.09841804 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Alpha-Alpha] 6 1 8 -0.05864012 11 1 8 -0.08327951 13 1 8 -0.05451280 14 1 8 -0.08047563 15 1 14 0.05174499 16 1 8 0.25020509 16 1 9 -0.08629731 I SYM. A A T(IA) [Beta-Beta] 8 1 2 0.05283407 8 1 5 -0.08987527 Spin contamination 0.00000000 Memory could be reduced to 195.10 Mwords without degradation in triples RESULTS ======= Reference energy -3004.243070717552 RCCSD singles energy -0.070497253788 RCCSD pair energy -0.995516177533 RCCSD correlation energy -1.066013431321 Triples (T) contribution -0.179726425737 Total correlation energy -1.245739857058 RHF-RCCSD energy -3005.309084148872 RHF-RCCSD[T] energy -3005.476975217749 RHF-RCCSD-T energy -3005.480188274413 !RHF-RCCSD(T) energy -3005.488810574610 Program statistics: Available memory in ccsd: 399997292 Min. memory needed in ccsd: 22799519 Max. memory used in ccsd: 32277275 Max. memory used in cckext: 31349962 (56 integral passes) Max. memory used in cckint: 106833868 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.53 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 4.82 500 610 700 1000 520 1800 2200 73 2100 VAR BASINP GEOM BASIS MCVARS GRID UKS MCVARS RKS PROGRAMS * TOTAL RCCSD(T) POP POP RKS INT RESTART CPU TIMES * 2968.63 2950.40 0.00 0.00 1.38 16.44 0.03 REAL TIME * 3093.95 SEC DISK USED * 14.90 GB SF USED * 3.65 GB GA USED * 1.70 MB (max) 1.70 MB (current) ********************************************************************************************************************************** RCCSD(T) RKS-SCF -3005.48881057 -3008.92912103 ********************************************************************************************************************************** Variable memory released