Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/butadiene/tutorialfiles/butadienecas.com Output=/home/callan/butadiene/tutorialfiles/butadienecas.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2192535.cx1/Gau-25600.inp -scrdir=/tmp/pbs.2192535.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 25601. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 4-Dec-2008 ****************************************** %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %chk=/work/callan/butadiene/tutorialfiles/butadienecas.chk ---------------------------------------------------------------------- #P CAS(4,4,nroot=2,stateaverage) STO-3G nosymm IOP(5/97=100,10/97=100) geom=checkpoint guess=read ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=4,18=4/1,5; 5/5=2,17=11000000,28=2,32=1,38=6,97=100/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Dec 4 10:18:43 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) --------------------------------------- butadiene casscf stateaveraged orbitals --------------------------------------- Redundant internal coordinates taken from checkpoint file: /work/callan/butadiene/tutorialfiles/butadienecas.chk Charge = 0 Multiplicity = 1 C,0,0.6301702544,-0.3964352367,0. C,0,-0.6301702544,0.3964352367,0. C,0,-1.8319585467,-0.1336296485,0. C,0,1.8319585467,0.1336296485,0. H,0,-0.508065979,1.4739223899,0. H,0,-2.7265932148,0.4736177342,0. H,0,1.9862975953,1.2042426909,0. H,0,-1.9862975953,-1.2042426909,0. H,0,0.508065979,-1.4739223899,0. H,0,2.7265932148,-0.4736177342,0. Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Dec 4 10:18:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630170 -0.396435 0.000000 2 6 0 -0.630170 0.396435 0.000000 3 6 0 -1.831959 -0.133630 0.000000 4 6 0 1.831959 0.133630 0.000000 5 1 0 -0.508066 1.473922 0.000000 6 1 0 -2.726593 0.473618 0.000000 7 1 0 1.986298 1.204243 0.000000 8 1 0 -1.986298 -1.204243 0.000000 9 1 0 0.508066 -1.473922 0.000000 10 1 0 2.726593 -0.473618 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488994 0.000000 3 C 2.476115 1.313493 0.000000 4 C 1.313493 2.476115 3.673652 0.000000 5 H 2.189479 1.084384 2.082526 2.696683 0.000000 6 H 3.467687 2.097843 1.081259 4.571213 2.433613 7 H 2.097916 2.738331 4.045860 1.081681 2.508900 8 H 2.738331 2.097916 1.081681 4.045860 3.059042 9 H 1.084384 2.189479 2.696683 2.082526 3.118062 10 H 2.097843 3.467687 4.571213 1.081259 3.775703 6 7 8 9 10 6 H 0.000000 7 H 4.769188 0.000000 8 H 1.833917 4.645677 0.000000 9 H 3.775703 3.059042 2.508900 0.000000 10 H 5.534844 1.833917 4.769188 2.433613 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2H[SGH(C4H6)] Deg. of freedom 9 Full point group C2H Rotational constants (GHZ): 42.2870818 4.4512014 4.0272835 Leave Link 202 at Thu Dec 4 10:18:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1021518482 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Dec 4 10:18:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l302.exe) 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. The smallest eigenvalue of the overlap matrix is 1.787D-01 NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Leave Link 302 at Thu Dec 4 10:18:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Dec 4 10:18:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l401.exe) Initial guess read from the checkpoint file: /work/callan/butadiene/tutorialfiles/butadienecas.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu Dec 4 10:18:47 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l405.exe) Truncation Level= 99999 a= 2 b= 0 c= 2 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 4 no. active ELECTRONS (N)= 4 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 BOTTOM WEIGHT= 6 TOP WEIGHT= 14 PRIMARYBASIS FUNCTION= 1 2 1 2 2 SYMMETRY TYPE = 1 1 2 1 3 3 SYMMETRY TYPE = 1 1 3 1 3 4 SYMMETRY TYPE = 1 1 2 2 3 5 SYMMETRY TYPE = 1 1 2 1 4 6 SYMMETRY TYPE = 1 1 3 2 3 7 SYMMETRY TYPE = 1 1 3 1 4 8 SYMMETRY TYPE = 1 1 2 2 4 9 SYMMETRY TYPE = 1 2 3 2 3 10 SYMMETRY TYPE = 1 1 3 2 4 11 SYMMETRY TYPE = 1 1 4 1 4 12 SYMMETRY TYPE = 1 1 2 3 4 13 SYMMETRY TYPE = 1 2 3 2 4 14 SYMMETRY TYPE = 1 1 4 2 4 15 SYMMETRY TYPE = 1 1 3 3 4 16 SYMMETRY TYPE = 1 2 4 2 4 17 SYMMETRY TYPE = 1 2 3 3 4 18 SYMMETRY TYPE = 1 1 4 3 4 19 SYMMETRY TYPE = 1 2 4 3 4 20 SYMMETRY TYPE = 1 3 4 3 4 NO OF BASIS FUNCTIONS = 20 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 20 TERTIARY SPACE = 20 NO. OF ORBITALS = 4 NO. OF ELECTRONS = 4 NO. OF WEIGHTS = 9 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 3685 LenMCI= 1497. Leave Link 405 at Thu Dec 4 10:18:48 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 26 NO. OF CORE-ORBITALS = 13 NO. OF VALENCE-ORBITALS = 4 NO. OF VIRTUAL-ORBITALS = 9 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-05 Memory needed for Incore Integrals: 323920 Integrals KEPT IN MEMORY IBUJAK length= 7722 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Swap CI vectors ivec and ivec-1 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.000000 # St.: 2 w.=0.000000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.369688 UV 0.000000 TOTAL -153.470829 ITN= 1 MaxIt= 64 E= -153.1011413858 DE=-1.53D+02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -152.9534287713 DE= 1.48D-01 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -152.8262531761 DE= 1.27D-01 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -152.7380676117 DE= 8.82D-02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -152.7316421466 DE= 6.43D-03 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 6 MaxIt= 64 E= -152.7553668570 DE=-2.37D-02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 7 MaxIt= 64 E= -152.7519120803 DE= 3.45D-03 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 8 MaxIt= 64 E= -152.7525206806 DE=-6.09D-04 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 9 MaxIt= 64 E= -152.7525265950 DE=-5.91D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -152.4361245799 ( 3) 0.5583510 ( 4)-0.4599940 ( 5)-0.3518752 ( 12) 0.3328239 ( 9)-0.3281697 ( 11)-0.3084149 ( 16) 0.1708237 ( 10) 0.0640177 ( 18)-0.0511419 ( 1) 0.0505671 ( 17)-0.0279759 ( 20)-0.0035275 ( 2) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( 19) 0.0000000 ( 13) 0.0000000 ( 6) 0.0000000 ( 8) 0.0000000 ( 15) 0.0000000 ( ( 2) EIGENVALUE -152.7525334622 ( 1) 0.9426722 ( 10) 0.2101845 ( 3)-0.1867747 ( 9)-0.0962090 ( 16)-0.0878048 ( 11)-0.0789593 ( 4)-0.0586094 ( 20) 0.0480635 ( 5) 0.0397789 ( 12)-0.0352339 ( 18)-0.0231767 ( 17) 0.0005586 ( 2) 0.0000000 ( 7) 0.0000000 ( 14) 0.0000000 ( 6) 0.0000000 ( 13) 0.0000000 ( 15) 0.0000000 ( 19) 0.0000000 ( 8) 0.0000000 ( Final one electron symbolic density matrix: 1 2 3 4 1 0.191206D+01 2 -0.783972D-14 0.186507D+01 3 0.127303D+00 -0.551822D-13 0.142294D+00 4 0.801389D-15 0.836635D-01 0.158587D-13 0.805847D-01 MCSCF converged. Leave Link 510 at Thu Dec 4 10:18:49 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396481 0.354662 -0.035344 0.510012 -0.020856 0.001254 2 C 0.354662 5.396481 0.510012 -0.035344 0.347202 -0.020519 3 C -0.035344 0.510012 5.607839 0.000859 -0.020659 0.343375 4 C 0.510012 -0.035344 0.000859 5.607839 -0.001692 -0.000017 5 H -0.020856 0.347202 -0.020659 -0.001692 0.271254 -0.003752 6 H 0.001254 -0.020519 0.343375 -0.000017 -0.003752 0.246811 7 H -0.024138 -0.003800 0.000020 0.353405 0.000684 -0.000002 8 H -0.003800 -0.024138 0.353405 0.000020 0.001383 -0.007279 9 H 0.347202 -0.020856 -0.001692 -0.020659 0.000889 -0.000018 10 H -0.020519 0.001254 -0.000017 0.343375 -0.000018 0.000000 7 8 9 10 1 C -0.024138 -0.003800 0.347202 -0.020519 2 C -0.003800 -0.024138 -0.020856 0.001254 3 C 0.000020 0.353405 -0.001692 -0.000017 4 C 0.353405 0.000020 -0.020659 0.343375 5 H 0.000684 0.001383 0.000889 -0.000018 6 H -0.000002 -0.007279 -0.000018 0.000000 7 H 0.282690 0.000002 0.001383 -0.007279 8 H 0.000002 0.282690 0.000684 -0.000002 9 H 0.001383 0.000684 0.271254 -0.003752 10 H -0.007279 -0.000002 -0.003752 0.246811 Mulliken atomic charges: 1 1 C -0.504952 2 C -0.504952 3 C -0.757796 4 C -0.757796 5 H 0.425565 6 H 0.440147 7 H 0.397035 8 H 0.397035 9 H 0.425565 10 H 0.440147 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079386 2 C -0.079386 3 C 0.079386 4 C 0.079386 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 312.6451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4211 YY= -11.9887 ZZ= -24.9398 XY= -0.1010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6954 YY= 3.1279 ZZ= -9.8233 XY= -0.1010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.2145 YYYY= -24.5036 ZZZZ= -19.8561 XXXY= -16.9905 XXXZ= 0.0000 YYYX= 5.0691 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.3276 XXZZ= -61.3986 YYZZ= -12.7085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5636 N-N= 1.041021518482D+02 E-N=-1.143438377971D+03 KE= 3.084496017055D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Dec 4 10:18:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) Test job not archived. 1\1\GINC-CX1-3-1-9\SP\CASSCF\STO-3G\C4H6\CALLAN\04-Dec-2008\0\\#P CAS( 4,4,nroot=2,stateaverage) STO-3G nosymm IOP(5/97=100,10/97=100) geom=c heckpoint guess=read\\butadiene casscf stateaveraged orbitals\\0,1\C,0 ,0.6301702544,-0.3964352367,0.\C,0,-0.6301702544,0.3964352367,0.\C,0,- 1.8319585467,-0.1336296485,0.\C,0,1.8319585467,0.1336296485,0.\H,0,-0. 508065979,1.4739223899,0.\H,0,-2.7265932148,0.4736177342,0.\H,0,1.9862 975953,1.2042426909,0.\H,0,-1.9862975953,-1.2042426909,0.\H,0,0.508065 979,-1.4739223899,0.\H,0,2.7265932148,-0.4736177342,0.\\Version=AM64L- G03RevD.02\HF=-152.7525335\MP2=-152.7525266\RMSD=0.000e+00\Thermal=0.\ Dipole=0.,0.,0.\PG=C02H [SGH(C4H6)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 4 10:18:51 2008.