Entering Gaussian System, Link 0=g03 Input=ethene.com Output=ethene.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-19619.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 19620. 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.01, 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: IA64L-G03RevD.01 13-Oct-2005 16-Oct-2006 ****************************************** %rwf=/scratch/ethene %int=/scratch/ethene %d2e=/scratch/ethene %nosave %mem=100MW %chk=/scratch/ethene %nproc=4 Will use up to 4 processors via shared memory. Default route: MaxDisk=100GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ ethene ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.07 A1 120. A2 120. A3 120. A4 120. D1 -180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 1 0 -1.173638 0.000000 -1.747600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 H 2.105120 3.052261 2.425200 1.070000 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.677600 2 1 0 0.000000 0.926647 1.212600 3 1 0 0.000000 -0.926647 1.212600 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 0.926647 -1.212600 6 1 0 0.000000 -0.926647 -1.212600 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967685 29.8211117 24.7630442 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3138807898 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 NBFU= 7 0 2 4 0 7 4 2 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. 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. Keep R1 integrals in memory in canonical form, NReq= 891593. SCF Done: E(RHF) = -77.5984942018 A.U. after 8 cycles Convg = 0.7801D-08 -V/T = 2.0034 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17041 -11.17032 -1.02779 -0.78953 -0.65007 Alpha occ. eigenvalues -- -0.57489 -0.51109 -0.36988 Alpha virt. eigenvalues -- 0.17735 0.29381 0.31936 0.34470 0.43493 Alpha virt. eigenvalues -- 0.52497 0.88461 0.93099 0.99708 1.07524 Alpha virt. eigenvalues -- 1.08852 1.12132 1.32661 1.36814 1.39373 Alpha virt. eigenvalues -- 1.67002 1.67158 1.95725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217455 0.393038 0.393038 0.525375 -0.049048 -0.049048 2 H 0.393038 0.459284 -0.019171 -0.049048 -0.001608 0.002102 3 H 0.393038 -0.019171 0.459284 -0.049048 0.002102 -0.001608 4 C 0.525375 -0.049048 -0.049048 5.217455 0.393038 0.393038 5 H -0.049048 -0.001608 0.002102 0.393038 0.459284 -0.019171 6 H -0.049048 0.002102 -0.001608 0.393038 -0.019171 0.459284 Mulliken atomic charges: 1 1 C -0.430808 2 H 0.215404 3 H 0.215404 4 C -0.430808 5 H 0.215404 6 H 0.215404 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.8006 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= -15.7402 YY= -12.1549 ZZ= -12.2623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3544 YY= 1.2309 ZZ= 1.1235 XY= 0.0000 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= -16.5503 YYYY= -24.6461 ZZZZ= -66.1535 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5472 XXZZ= -14.8501 YYZZ= -12.4101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.331388078979D+01 E-N=-2.466288347448D+02 KE= 7.733202947935D+01 Symmetry AG KE= 3.722279398511D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.957177632802D-33 Symmetry B3G KE= 2.093869358203D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.425179303797D+01 Symmetry B2U KE= 1.843362925085D+00 Symmetry B3U KE= 1.920210172990D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048182127 0.000000000 -0.027817964 2 1 0.004996584 0.000000000 0.001740161 3 1 0.004005316 0.000000000 0.003457088 4 6 0.048182127 0.000000000 0.027817964 5 1 -0.004005316 0.000000000 -0.003457088 6 1 -0.004996584 0.000000000 -0.001740161 ------------------------------------------------------------------- Cartesian Forces: Max 0.048182127 RMS 0.018712279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045241430 RMS 0.012096824 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.539301000.000001000.000001000.00000 RFO step: Lambda=-4.62190828D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01755075 RMS(Int)= 0.00022241 Iteration 2 RMS(Cart)= 0.00022403 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R2 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R3 2.56096 -0.04524 0.00000 -0.08318 -0.08318 2.47778 R4 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 R5 2.02201 0.00174 0.00000 0.00462 0.00462 2.02662 A1 2.09440 -0.00674 0.00000 -0.04091 -0.04091 2.05348 A2 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A3 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A4 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A5 2.09440 0.00337 0.00000 0.02046 0.02046 2.11485 A6 2.09440 -0.00674 0.00000 -0.04091 -0.04091 2.05348 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045241 0.000450 NO RMS Force 0.012097 0.000300 NO Maximum Displacement 0.036017 0.001800 NO RMS Displacement 0.017663 0.001200 NO Predicted change in Energy=-2.338741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019059 0.000000 -0.011004 2 1 0 0.002879 0.000000 1.061215 3 1 0 0.920478 0.000000 -0.528115 4 6 0 -1.154578 0.000000 -0.666596 5 1 0 -2.094116 0.000000 -0.149485 6 1 0 -1.176516 0.000000 -1.738815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072443 0.000000 3 H 1.072443 1.835200 0.000000 4 C 1.311185 2.079673 2.079673 0.000000 5 H 2.079673 2.421401 3.038279 1.072443 0.000000 6 H 2.079673 3.038279 2.421401 1.072443 1.835200 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.655592 2 1 0 0.000000 0.917600 1.210700 3 1 0 0.000000 -0.917600 1.210700 4 6 0 0.000000 0.000000 -0.655592 5 1 0 0.000000 0.917600 -1.210700 6 1 0 0.000000 -0.917600 -1.210700 --------------------------------------------------------------------- Rotational constants (GHZ): 148.8899791 31.1495236 25.7601907 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8404639333 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 NBFU= 7 0 2 4 0 7 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 891593. SCF Done: E(RHF) = -77.6008185402 A.U. after 8 cycles Convg = 0.2071D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001851512 0.000000000 0.001068971 2 1 0.002704720 0.000000000 0.000692256 3 1 0.001951871 0.000000000 0.001996228 4 6 -0.001851512 0.000000000 -0.001068971 5 1 -0.001951871 0.000000000 -0.001996228 6 1 -0.002704720 0.000000000 -0.000692256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704720 RMS 0.001496672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007514910 RMS 0.002560406 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37186 R2 -0.00044 0.37186 R3 0.00594 0.00594 0.68005 R4 -0.00044 -0.00044 0.00594 0.37186 R5 -0.00044 -0.00044 0.00594 -0.00044 0.37186 A1 0.00182 0.00182 -0.03013 0.00182 0.00182 A2 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A3 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A4 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A5 -0.00091 -0.00091 0.01507 -0.00091 -0.00091 A6 0.00182 0.00182 -0.03013 0.00182 0.00182 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15262 A2 0.00369 0.15816 A3 0.00369 -0.00184 0.15816 A4 0.00369 -0.00184 -0.00184 0.15816 A5 0.00369 -0.00184 -0.00184 -0.00184 0.15816 A6 -0.00738 0.00369 0.00369 0.00369 0.00369 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15262 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.13266 0.16000 Eigenvalues --- 0.16000 0.16000 0.37037 0.37230 0.37230 Eigenvalues --- 0.37230 0.685431000.000001000.000001000.00000 RFO step: Lambda=-3.36834637D-04. Quartic linear search produced a step of -0.03084. Iteration 1 RMS(Cart)= 0.01506176 RMS(Int)= 0.00008419 Iteration 2 RMS(Cart)= 0.00008459 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R2 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R3 2.47778 0.00751 0.00257 0.00487 0.00744 2.48522 R4 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 R5 2.02662 0.00075 -0.00014 0.00243 0.00229 2.02891 A1 2.05348 -0.00363 0.00126 -0.02649 -0.02522 2.02826 A2 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A3 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A4 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A5 2.11485 0.00182 -0.00063 0.01324 0.01261 2.12746 A6 2.05348 -0.00363 0.00126 -0.02649 -0.02522 2.02826 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007515 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.028846 0.001800 NO RMS Displacement 0.015064 0.001200 NO Predicted change in Energy=-1.673829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017355 0.000000 -0.010020 2 1 0 0.018143 0.000000 1.063046 3 1 0 0.929696 0.000000 -0.515810 4 6 0 -1.156283 0.000000 -0.667580 5 1 0 -2.103334 0.000000 -0.161790 6 1 0 -1.191781 0.000000 -1.740646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091493 2.091493 0.000000 5 H 2.091493 2.449671 3.053621 1.073653 0.000000 6 H 2.091493 3.053621 2.449671 1.073653 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 0.911553 -1.224835 6 1 0 0.000000 -0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718957 30.7687185 25.5567011 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7461631744 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 NBFU= 7 0 2 4 0 7 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 891593. SCF Done: E(RHF) = -77.6009881354 A.U. after 7 cycles Convg = 0.2667D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237851 0.000000000 -0.000137323 2 1 0.000033673 0.000000000 -0.000015857 3 1 0.000003104 0.000000000 0.000037090 4 6 0.000237851 0.000000000 0.000137323 5 1 -0.000003104 0.000000000 -0.000037090 6 1 -0.000033673 0.000000000 0.000015857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237851 RMS 0.000093215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232179 RMS 0.000063868 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.01D+00 RLast= 4.46D-02 DXMaxT set to 3.29D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37194 R2 -0.00036 0.37194 R3 0.00697 0.00697 0.69373 R4 -0.00036 -0.00036 0.00697 0.37194 R5 -0.00036 -0.00036 0.00697 -0.00036 0.37194 A1 0.00181 0.00181 -0.03336 0.00181 0.00181 A2 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A3 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A4 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A5 -0.00091 -0.00091 0.01668 -0.00091 -0.00091 A6 0.00181 0.00181 -0.03336 0.00181 0.00181 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15102 A2 0.00449 0.15776 A3 0.00449 -0.00224 0.15776 A4 0.00449 -0.00224 -0.00224 0.15776 A5 0.00449 -0.00224 -0.00224 -0.00224 0.15776 A6 -0.00898 0.00449 0.00449 0.00449 0.00449 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15102 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.12694 0.16000 Eigenvalues --- 0.16000 0.16000 0.37055 0.37230 0.37230 Eigenvalues --- 0.37230 0.700161000.000001000.000001000.00000 RFO step: Lambda=-1.47819367D-07. Quartic linear search produced a step of 0.00488. Iteration 1 RMS(Cart)= 0.00017687 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R2 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R3 2.48522 -0.00023 0.00004 -0.00043 -0.00040 2.48482 R4 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 R5 2.02891 -0.00001 0.00001 -0.00004 -0.00003 2.02888 A1 2.02826 -0.00005 -0.00012 -0.00032 -0.00045 2.02781 A2 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A3 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A4 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A5 2.12746 0.00002 0.00006 0.00016 0.00022 2.12769 A6 2.02826 -0.00005 -0.00012 -0.00032 -0.00045 2.02781 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-7.786646D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8947 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8947 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8947 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8947 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2105 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017355 0.000000 -0.010020 2 1 0 0.018143 0.000000 1.063046 3 1 0 0.929696 0.000000 -0.515810 4 6 0 -1.156283 0.000000 -0.667580 5 1 0 -2.103334 0.000000 -0.161790 6 1 0 -1.191781 0.000000 -1.740646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091493 2.091493 0.000000 5 H 2.091493 2.449671 3.053621 1.073653 0.000000 6 H 2.091493 3.053621 2.449671 1.073653 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 0.911553 -1.224835 6 1 0 0.000000 -0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718957 30.7687185 25.5567011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16617 -11.16596 -1.03824 -0.78874 -0.64673 Alpha occ. eigenvalues -- -0.59075 -0.49901 -0.37968 Alpha virt. eigenvalues -- 0.18661 0.29870 0.31321 0.34375 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87026 0.92611 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11679 1.12826 1.32602 1.35646 1.41167 Alpha virt. eigenvalues -- 1.64662 1.66291 1.97406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203660 0.394516 0.394516 0.531132 -0.049223 -0.049223 2 H 0.394516 0.464451 -0.022375 -0.049223 -0.002291 0.002234 3 H 0.394516 -0.022375 0.464451 -0.049223 0.002234 -0.002291 4 C 0.531132 -0.049223 -0.049223 5.203660 0.394516 0.394516 5 H -0.049223 -0.002291 0.002234 0.394516 0.464451 -0.022375 6 H -0.049223 0.002234 -0.002291 0.394516 -0.022375 0.464451 Mulliken atomic charges: 1 1 C -0.425378 2 H 0.212689 3 H 0.212689 4 C -0.425378 5 H 0.212689 6 H 0.212689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 81.6017 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= -15.6237 YY= -12.3254 ZZ= -12.0980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2746 YY= 1.0236 ZZ= 1.2510 XY= 0.0000 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= -16.3229 YYYY= -24.7639 ZZZZ= -64.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4693 XXZZ= -14.5579 YYZZ= -12.2761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374616317435D+01 E-N=-2.475703187461D+02 KE= 7.742659460378D+01 Symmetry AG KE= 3.733082293806D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.263755909034D-33 Symmetry B3G KE= 2.080310998631D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.422151717174D+01 Symmetry B2U KE= 1.847037859437D+00 Symmetry B3U KE= 1.946905635921D+00 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 Variables: B1=1.07365264 B2=1.07365264 B3=1.31512016 B4=1.07365264 B5=1.07365264 A1=116.21053685 A2=121.89473157 A3=121.89473157 A4=121.89473157 D1=180. D2=0. D3=180. 1\1\GINC-CLARK\FOpt\RHF\3-21G\C2H4\RGLASER\16-Oct-2006\0\\# opt rhf/3- 21g geom=connectivity\\ethene\\0,1\C,-0.0173550804,0.,-0.0100199603\H, 0.0181433946,0.,1.0630456704\H,0.9296962533,0.,-0.5158101945\C,-1.1562 825468,0.,-0.6675800396\H,-2.1033338804,0.,-0.1617898055\H,-1.19178102 18,0.,-1.7406456704\\Version=IA64L-G03RevD.01\State=1-AG\HF=-77.600988 1\RMSD=2.667e-09\RMSF=9.321e-05\Thermal=0.\Dipole=0.,0.,0.\PG=D02H [C2 "(C1.C1),SG(H4)]\\@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 16 09:57:59 2006.