Entering Gaussian System, Link 0=g03 Input=ethane.com Output=ethane.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-21888.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 21889. 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 25-Aug-2006 ****************************************** %rwf=/scratch/ethane %int=/scratch/ethane %d2e=/scratch/ethane %nosave %mem=100MW %chk=/scratch/ethane %nproc=2 Will use up to 2 processors via shared memory. Default route: MaxDisk=100GB -------------------------------------------- # opt=calcall mp2/6-31g(d) geom=connectivity -------------------------------------------- 1/10=4,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,27=13421772800,30=-1/1; 9/15=3,16=-3,27=13421772800/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=13421772800,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2,18=1/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,27=13421772800,30=-1/1; 9/15=3,16=-3,27=13421772800/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=13421772800,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,18=20/3(-12); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------ Ethane ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 C 1 B4 4 A3 3 D2 0 H 5 B5 1 A4 4 D3 0 H 5 B6 1 A5 4 D4 0 H 5 B7 1 A6 4 D5 0 Variables: B1 1.07 B2 1.07 B3 1.07 B4 2.74 B5 1.07 B6 1.07 B7 1.07 A1 109.4712 A2 109.47123 A3 109.47122 A4 109.4712 A5 109.47125 A6 109.47122 D1 119.99999 D2 120.00003 D3 -60.11114 D4 179.88888 D5 59.88886 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.74 calculate D2E/DX2 analytically ! ! R5 R(1,6) 3.2568 calculate D2E/DX2 analytically ! ! R6 R(1,7) 3.2568 calculate D2E/DX2 analytically ! ! R7 R(1,8) 3.2568 calculate D2E/DX2 analytically ! ! R8 R(2,5) 3.2568 calculate D2E/DX2 analytically ! ! R9 R(3,5) 3.2568 calculate D2E/DX2 analytically ! ! R10 R(4,5) 3.2568 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(6,5,7) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(6,5,8) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(7,5,8) 109.4712 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 29 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 1.008806 0.000000 -0.356667 4 1 0 -0.504403 -0.873651 -0.356667 5 6 0 -1.291649 2.237200 -0.913332 6 1 0 -1.289956 2.238180 -1.983330 7 1 0 -0.788378 3.110851 -0.555069 8 1 0 -2.301018 2.236222 -0.558264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.740000 3.256844 3.256845 3.256844 0.000000 6 H 3.256844 3.999533 3.597192 3.598141 1.070000 7 H 3.256844 3.597191 3.598142 3.999533 1.070000 8 H 3.256844 3.598141 3.999533 3.597191 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.370000 2 1 0 0.503556 0.874140 -1.726666 3 1 0 -1.008805 -0.000978 -1.726666 4 1 0 0.505250 -0.873162 -1.726666 5 6 0 0.000000 0.000000 1.370000 6 1 0 -0.505250 -0.873162 1.726666 7 1 0 -0.503556 0.874140 1.726666 8 1 0 1.008805 -0.000978 1.726666 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231620 7.6398029 7.6398029 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 33.7027107426 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A2) (A1) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state of the initial guess is 1-A1. 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= 1291845. SCF Done: E(RHF) = -79.0427669970 A.U. after 10 cycles Convg = 0.1340D-08 -V/T = 2.0036 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1065574 words. Actual scratch disk usage= 1065574 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089173958D-01 E2= -0.2783105090D-01 alpha-beta T2 = 0.1093643580D+00 E2= -0.2292349535D+00 beta-beta T2 = 0.1089173958D-01 E2= -0.2783105090D-01 ANorm= 0.1063554341D+01 E2 = -0.2848970553D+00 EUMP2 = -0.79327664052262D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 2254933 WInt= 10630 WEnd= 1261568 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5847383. 5085335. 4204217. 4233984. 3875584. 3636650. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089173958D-01 E2= -0.2783105090D-01 alpha-beta T2 = 0.1093643580D+00 E2= -0.2292349535D+00 beta-beta T2 = 0.1089173958D-01 E2= -0.2783105090D-01 ANorm= 0.1504092974D+01 E2= -0.2848970553D+00 EUMP2= -0.79327664052262D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.25818 -11.25814 -0.92752 -0.90877 -0.56519 Alpha occ. eigenvalues -- -0.56519 -0.55562 -0.55562 -0.30172 Alpha virt. eigenvalues -- 0.07267 0.25995 0.28993 0.33687 0.33687 Alpha virt. eigenvalues -- 0.33759 0.33759 0.66226 0.66226 0.82556 Alpha virt. eigenvalues -- 0.82556 0.84645 0.85788 1.01851 1.17480 Alpha virt. eigenvalues -- 1.17480 1.19774 1.19774 1.23924 1.24380 Alpha virt. eigenvalues -- 1.38850 1.94907 1.94907 1.96103 1.96103 Alpha virt. eigenvalues -- 2.22086 2.24350 2.59552 2.59552 2.62953 Alpha virt. eigenvalues -- 2.62953 4.51393 4.61444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176371 0.381756 0.381756 0.381756 0.210203 -0.003078 2 H 0.381756 0.519362 -0.036154 -0.036154 -0.003078 0.000028 3 H 0.381756 -0.036154 0.519362 -0.036154 -0.003078 0.000019 4 H 0.381756 -0.036154 -0.036154 0.519362 -0.003078 0.000019 5 C 0.210203 -0.003078 -0.003078 -0.003078 5.176371 0.381756 6 H -0.003078 0.000028 0.000019 0.000019 0.381756 0.519362 7 H -0.003078 0.000019 0.000019 0.000028 0.381756 -0.036154 8 H -0.003078 0.000019 0.000028 0.000019 0.381756 -0.036154 7 8 1 C -0.003078 -0.003078 2 H 0.000019 0.000019 3 H 0.000019 0.000028 4 H 0.000028 0.000019 5 C 0.381756 0.381756 6 H -0.036154 -0.036154 7 H 0.519362 -0.036154 8 H -0.036154 0.519362 Mulliken atomic charges: 1 1 C -0.522606 2 H 0.174202 3 H 0.174202 4 H 0.174202 5 C -0.522606 6 H 0.174202 7 H 0.174202 8 H 0.174202 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.076508 2 H -0.025503 3 H -0.025503 4 H -0.025503 5 C 0.076508 6 H -0.025503 7 H -0.025503 8 H -0.025503 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 196.8596 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= -15.0348 YY= -15.0348 ZZ= -11.2817 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2510 YY= -1.2510 ZZ= 2.5020 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0031 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0031 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.9131 YYYY= -27.9131 ZZZZ= -207.7211 XXXY= 0.0000 XXXZ= 2.1216 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3044 XXZZ= -36.7508 YYZZ= -36.7508 XXYZ= 0.0000 YYXZ= -2.1216 ZZXY= 0.0000 N-N= 3.370271074264D+01 E-N=-2.504565975548D+02 KE= 7.875756633004D+01 Symmetry A KE= 4.019048081278D+01 Symmetry B KE= 3.856708551726D+01 Exact polarizability: 21.938 0.000 21.938 0.000 0.000 43.603 Approx polarizability: 17.793 0.000 17.793 0.000 0.000 59.782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011797039 0.020433052 -0.008341749 2 1 -0.007751697 0.013426120 0.014650182 3 1 0.011228470 0.013426237 -0.012191593 4 1 -0.017241579 -0.003011035 -0.012191757 5 6 0.011797039 -0.020433052 0.008341749 6 1 0.007783392 -0.013407806 -0.014650149 7 1 0.017220421 0.003011015 0.012221629 8 1 -0.011239008 -0.013444530 0.012161688 ------------------------------------------------------------------- Cartesian Forces: Max 0.020433052 RMS 0.012881500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020690389 RMS 0.015550780 Search for a local minimum. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40818 R2 -0.01525 0.40818 R3 -0.01525 -0.01525 0.40818 R4 -0.01462 -0.01462 -0.01462 0.02654 R5 -0.00342 -0.00096 -0.00096 -0.00798 0.02181 R6 -0.00096 -0.00096 -0.00342 -0.00798 -0.00093 R7 -0.00096 -0.00342 -0.00096 -0.00798 -0.00093 R8 -0.00482 0.01327 0.01327 -0.00798 -0.00248 R9 0.01327 -0.00482 0.01327 -0.00798 -0.00598 R10 0.01327 0.01327 -0.00482 -0.00798 -0.00597 R11 0.00471 0.00326 0.00327 -0.01462 -0.00482 R12 0.00326 0.00327 0.00471 -0.01462 0.01327 R13 0.00327 0.00471 0.00326 -0.01462 0.01327 A1 0.04075 0.04075 0.02235 0.01516 -0.00259 A2 0.04075 0.02235 0.04075 0.01516 -0.00259 A3 0.02235 0.04075 0.04075 0.01516 -0.00204 A4 -0.00608 -0.00624 -0.00608 0.01516 -0.00472 A5 -0.00608 -0.00608 -0.00624 0.01516 -0.00472 A6 -0.00624 -0.00608 -0.00608 0.01516 -0.00893 R6 R7 R8 R9 R10 R6 0.02181 R7 -0.00093 0.02181 R8 -0.00598 -0.00597 0.02181 R9 -0.00597 -0.00248 -0.00093 0.02181 R10 -0.00248 -0.00598 -0.00093 -0.00093 0.02181 R11 0.01327 0.01327 -0.00342 -0.00096 -0.00096 R12 -0.00482 0.01327 -0.00096 -0.00096 -0.00342 R13 0.01327 -0.00482 -0.00096 -0.00342 -0.00096 A1 -0.00204 -0.00259 -0.00472 -0.00472 -0.00893 A2 -0.00259 -0.00204 -0.00472 -0.00893 -0.00472 A3 -0.00259 -0.00259 -0.00893 -0.00472 -0.00472 A4 -0.00472 -0.00893 -0.00259 -0.00204 -0.00259 A5 -0.00893 -0.00472 -0.00259 -0.00259 -0.00204 A6 -0.00472 -0.00472 -0.00204 -0.00259 -0.00259 R11 R12 R13 A1 A2 R11 0.40818 R12 -0.01525 0.40818 R13 -0.01525 -0.01525 0.40818 A1 -0.00608 -0.00624 -0.00608 0.12159 A2 -0.00608 -0.00608 -0.00624 -0.02187 0.12159 A3 -0.00624 -0.00608 -0.00608 -0.02187 -0.02187 A4 0.04075 0.04075 0.02235 0.00808 0.00832 A5 0.04075 0.02235 0.04075 0.00832 0.00808 A6 0.02235 0.04075 0.04075 0.00808 0.00808 A3 A4 A5 A6 A3 0.12159 A4 0.00808 0.12159 A5 0.00808 -0.02187 0.12159 A6 0.00832 -0.02187 -0.02187 0.12159 Eigenvalues --- -0.00631 0.01839 0.01839 0.02500 0.02500 Eigenvalues --- 0.04439 0.11528 0.14230 0.14230 0.14268 Eigenvalues --- 0.14268 0.40980 0.41432 0.42376 0.42376 Eigenvalues --- 0.42712 0.427121000.000001000.00000 RFO step: Lambda=-2.91408116D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.05063963 RMS(Int)= 0.00046017 Iteration 2 RMS(Cart)= 0.00042108 RMS(Int)= 0.00016648 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02069 0.00000 0.01432 0.01438 2.03639 R2 2.02201 0.02069 0.00000 0.01432 0.01438 2.03639 R3 2.02201 0.02069 0.00000 0.01432 0.01438 2.03639 R4 5.17785 0.00236 0.00000 -0.09386 -0.09331 5.08454 R5 6.15454 -0.00992 0.00000 -0.11359 -0.11368 6.04086 R6 6.15454 -0.00992 0.00000 -0.11359 -0.11368 6.04086 R7 6.15454 -0.00992 0.00000 -0.11359 -0.11368 6.04086 R8 6.15454 -0.00992 0.00000 -0.11359 -0.11368 6.04086 R9 6.15454 -0.00992 0.00000 -0.11359 -0.11368 6.04086 R10 6.15454 -0.00992 0.00000 -0.11359 -0.11368 6.04086 R11 2.02201 0.02069 0.00000 0.01432 0.01438 2.03639 R12 2.02201 0.02069 0.00000 0.01432 0.01438 2.03639 R13 2.02201 0.02069 0.00000 0.01432 0.01438 2.03639 A1 1.91063 0.01544 0.00000 0.02062 0.02046 1.93109 A2 1.91063 0.01544 0.00000 0.02062 0.02046 1.93109 A3 1.91063 0.01544 0.00000 0.02062 0.02046 1.93109 A4 1.91063 0.01544 0.00000 0.02062 0.02046 1.93109 A5 1.91063 0.01544 0.00000 0.02062 0.02046 1.93109 A6 1.91063 0.01544 0.00000 0.02062 0.02046 1.93109 Item Value Threshold Converged? Maximum Force 0.020690 0.000450 NO RMS Force 0.015551 0.000300 NO Maximum Displacement 0.075018 0.001800 NO RMS Displacement 0.050975 0.001200 NO Predicted change in Energy=-9.742633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011639 0.020159 -0.008230 2 1 0 -0.022923 0.039684 1.069144 3 1 0 1.000363 0.039695 -0.377978 4 1 0 -0.534546 -0.846493 -0.377993 5 6 0 -1.280011 2.217042 -0.905102 6 1 0 -1.267025 2.198500 -1.982474 7 1 0 -0.758239 3.083692 -0.533735 8 1 0 -2.292578 2.196524 -0.536960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077610 0.000000 3 H 1.077610 1.772364 0.000000 4 H 1.077610 1.772364 1.772364 0.000000 5 C 2.690621 3.196687 3.196687 3.196687 0.000000 6 H 3.196687 3.939626 3.517940 3.518929 1.077610 7 H 3.196687 3.517940 3.518929 3.939626 1.077610 8 H 3.196687 3.518929 3.939626 3.517940 1.077610 6 7 8 6 H 0.000000 7 H 1.772364 0.000000 8 H 1.772364 1.772364 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.345310 2 1 0 -0.510786 0.886673 1.683173 3 1 0 1.023274 -0.000982 1.683173 4 1 0 -0.512488 -0.885690 1.683173 5 6 0 0.000000 0.000000 -1.345310 6 1 0 0.512488 -0.885690 -1.683173 7 1 0 0.510786 0.886673 -1.683173 8 1 0 -1.023274 -0.000982 -1.683173 --------------------------------------------------------------------- Rotational constants (GHZ): 79.8171320 7.9295108 7.9295108 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 33.8148719336 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (?A) (?A) (?A) (?A) (A1) Virtual (A2) (A1) (A2) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2) (A1) (A1) (?A) (?A) (?A) (?A) (A2) (A1) (A2) (?A) (?A) (?A) (?A) (A1) (A2) (?A) (?A) (?A) (?A) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -79.0535800542 A.U. after 10 cycles Convg = 0.9389D-08 -V/T = 2.0046 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1065574 words. Actual scratch disk usage= 1065574 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089006730D-01 E2= -0.2783609282D-01 alpha-beta T2 = 0.1068077864D+00 E2= -0.2281477880D+00 beta-beta T2 = 0.1089006730D-01 E2= -0.2783609282D-01 ANorm= 0.1062350188D+01 E2 = -0.2838199737D+00 EUMP2 = -0.79337400027863D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1089006730D-01 E2= -0.2783609282D-01 alpha-beta T2 = 0.1068077864D+00 E2= -0.2281477880D+00 beta-beta T2 = 0.1089006730D-01 E2= -0.2783609282D-01 ANorm= 0.1502390043D+01 E2= -0.2838199737D+00 EUMP2= -0.79337400027863D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013195387 0.022855060 -0.009330529 2 1 -0.006427749 0.011132694 0.007833337 3 1 0.005242888 0.011132946 -0.008670849 4 1 -0.012262579 0.001025990 -0.008671246 5 6 0.013195387 -0.022855060 0.009330529 6 1 0.006446925 -0.011121614 -0.007833317 7 1 0.012249779 -0.001026003 0.008689318 8 1 -0.005249263 -0.011144013 0.008652756 ------------------------------------------------------------------- Cartesian Forces: Max 0.022855060 RMS 0.011042995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014004572 RMS 0.011227856 Search for a local minimum. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.99D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39324 R2 -0.01293 0.39324 R3 -0.01293 -0.01293 0.39324 R4 -0.01190 -0.01190 -0.01190 0.02815 R5 -0.00276 -0.00014 -0.00015 -0.00863 0.02222 R6 -0.00014 -0.00015 -0.00276 -0.00863 -0.00091 R7 -0.00015 -0.00276 -0.00014 -0.00863 -0.00091 R8 -0.00650 0.01150 0.01150 -0.00863 -0.00206 R9 0.01150 -0.00650 0.01150 -0.00863 -0.00585 R10 0.01150 0.01150 -0.00650 -0.00863 -0.00584 R11 0.00369 0.00219 0.00219 -0.01190 -0.00650 R12 0.00219 0.00219 0.00369 -0.01190 0.01150 R13 0.00219 0.00369 0.00219 -0.01190 0.01150 A1 0.03926 0.03926 0.02144 0.01650 -0.00264 A2 0.03926 0.02144 0.03926 0.01650 -0.00264 A3 0.02144 0.03926 0.03926 0.01650 -0.00211 A4 -0.00502 -0.00516 -0.00502 0.01650 -0.00547 A5 -0.00502 -0.00502 -0.00516 0.01650 -0.00547 A6 -0.00516 -0.00502 -0.00502 0.01650 -0.00959 R6 R7 R8 R9 R10 R6 0.02222 R7 -0.00091 0.02222 R8 -0.00585 -0.00584 0.02222 R9 -0.00584 -0.00206 -0.00091 0.02222 R10 -0.00206 -0.00585 -0.00091 -0.00091 0.02222 R11 0.01150 0.01150 -0.00276 -0.00014 -0.00015 R12 -0.00650 0.01150 -0.00014 -0.00015 -0.00276 R13 0.01150 -0.00650 -0.00015 -0.00276 -0.00014 A1 -0.00211 -0.00264 -0.00547 -0.00547 -0.00959 A2 -0.00264 -0.00211 -0.00547 -0.00959 -0.00547 A3 -0.00264 -0.00264 -0.00959 -0.00547 -0.00547 A4 -0.00547 -0.00959 -0.00264 -0.00211 -0.00264 A5 -0.00959 -0.00547 -0.00264 -0.00264 -0.00211 A6 -0.00547 -0.00547 -0.00211 -0.00264 -0.00264 R11 R12 R13 A1 A2 R11 0.39324 R12 -0.01293 0.39324 R13 -0.01293 -0.01293 0.39324 A1 -0.00502 -0.00516 -0.00502 0.11762 A2 -0.00502 -0.00502 -0.00516 -0.02143 0.11762 A3 -0.00516 -0.00502 -0.00502 -0.02143 -0.02143 A4 0.03926 0.03926 0.02144 0.00875 0.00898 A5 0.03926 0.02144 0.03926 0.00898 0.00875 A6 0.02144 0.03926 0.03926 0.00875 0.00875 A3 A4 A5 A6 A3 0.11762 A4 0.00875 0.11762 A5 0.00875 -0.02143 0.11762 A6 0.00898 -0.02143 -0.02143 0.11762 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.07258157 RMS(Int)= 0.00110690 Iteration 2 RMS(Cart)= 0.00091591 RMS(Int)= 0.00063638 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00063638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03639 0.01400 0.02034 0.00000 0.02055 2.05693 R2 2.03639 0.01400 0.02034 0.00000 0.02055 2.05693 R3 2.03639 0.01400 0.02034 0.00000 0.02055 2.05693 R4 5.08454 -0.00068 -0.13197 0.00000 -0.12996 4.95457 R5 6.04086 -0.00982 -0.16077 0.00000 -0.16112 5.87974 R6 6.04086 -0.00982 -0.16077 0.00000 -0.16112 5.87974 R7 6.04086 -0.00982 -0.16077 0.00000 -0.16112 5.87974 R8 6.04086 -0.00982 -0.16077 0.00000 -0.16112 5.87974 R9 6.04086 -0.00982 -0.16077 0.00000 -0.16112 5.87974 R10 6.04086 -0.00982 -0.16077 0.00000 -0.16112 5.87974 R11 2.03639 0.01400 0.02034 0.00000 0.02055 2.05693 R12 2.03639 0.01400 0.02034 0.00000 0.02055 2.05693 R13 2.03639 0.01400 0.02034 0.00000 0.02055 2.05693 A1 1.93109 0.01032 0.02893 0.00000 0.02826 1.95935 A2 1.93109 0.01032 0.02893 0.00000 0.02826 1.95935 A3 1.93109 0.01032 0.02893 0.00000 0.02826 1.95935 A4 1.93109 0.01032 0.02893 0.00000 0.02826 1.95935 A5 1.93109 0.01032 0.02893 0.00000 0.02826 1.95935 A6 1.93109 0.01032 0.02893 0.00000 0.02826 1.95935 Item Value Threshold Converged? Maximum Force 0.014005 0.000450 NO RMS Force 0.011228 0.000300 NO Maximum Displacement 0.108180 0.001800 NO RMS Displacement 0.073305 0.001200 NO Predicted change in Energy=-1.205477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027849 0.048236 -0.019692 2 1 0 -0.055981 0.096911 1.067337 3 1 0 0.987650 0.096937 -0.408517 4 1 0 -0.577745 -0.806862 -0.408558 5 6 0 -1.263801 2.188965 -0.893640 6 1 0 -1.233960 2.141277 -1.980668 7 1 0 -0.715045 3.044061 -0.503163 8 1 0 -2.279867 2.139278 -0.506427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088482 0.000000 3 H 1.088482 1.807570 0.000000 4 H 1.088482 1.807570 1.807570 0.000000 5 C 2.621848 3.111423 3.111423 3.111423 0.000000 6 H 3.111423 3.854531 3.403900 3.404948 1.088482 7 H 3.111423 3.403900 3.404948 3.854531 1.088482 8 H 3.111423 3.404948 3.854531 3.403900 1.088482 6 7 8 6 H 0.000000 7 H 1.807570 0.000000 8 H 1.807570 1.807570 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.310924 2 1 0 -0.520946 0.904278 1.620262 3 1 0 1.043601 -0.000987 1.620262 4 1 0 -0.522655 -0.903291 1.620262 5 6 0 0.000000 0.000000 -1.310924 6 1 0 0.522655 -0.903291 -1.620262 7 1 0 0.520946 0.904278 -1.620262 8 1 0 -1.043601 -0.000987 -1.620262 --------------------------------------------------------------------- Rotational constants (GHZ): 76.7382000 8.3655211 8.3655211 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 33.9915428087 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.0667117682 A.U. after 9 cycles Convg = 0.6854D-09 -V/T = 2.0060 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1065574 words. Actual scratch disk usage= 1065574 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1090419751D-01 E2= -0.2787926486D-01 alpha-beta T2 = 0.1037806722D+00 E2= -0.2269589858D+00 beta-beta T2 = 0.1090419751D-01 E2= -0.2787926486D-01 ANorm= 0.1060937824D+01 E2 = -0.2827175155D+00 EUMP2 = -0.79349429283730D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1090419751D-01 E2= -0.2787926486D-01 alpha-beta T2 = 0.1037806722D+00 E2= -0.2269589858D+00 beta-beta T2 = 0.1090419751D-01 E2= -0.2787926486D-01 ANorm= 0.1500392660D+01 E2= -0.2827175155D+00 EUMP2= -0.79349429283730D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015711101 0.027212401 -0.011109404 2 1 -0.004383309 0.007591640 -0.001238307 3 1 -0.002628461 0.007591875 -0.003719465 4 1 -0.005260261 0.006072248 -0.003719847 5 6 0.015711101 -0.027212401 0.011109404 6 1 0.004385850 -0.007590171 0.001238310 7 1 0.005258564 -0.006072249 0.003722242 8 1 0.002627617 -0.007593342 0.003717067 ------------------------------------------------------------------- Cartesian Forces: Max 0.027212401 RMS 0.010590529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009304864 RMS 0.006294748 Search for a local minimum. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37255 R2 -0.00972 0.37255 R3 -0.00972 -0.00972 0.37255 R4 -0.00788 -0.00788 -0.00788 0.03175 R5 -0.00192 0.00090 0.00090 -0.00989 0.02292 R6 0.00090 0.00090 -0.00192 -0.00989 -0.00058 R7 0.00090 -0.00192 0.00090 -0.00989 -0.00058 R8 -0.00869 0.00889 0.00889 -0.00989 -0.00152 R9 0.00889 -0.00869 0.00889 -0.00989 -0.00572 R10 0.00889 0.00889 -0.00869 -0.00989 -0.00571 R11 0.00242 0.00085 0.00085 -0.00788 -0.00869 R12 0.00085 0.00085 0.00242 -0.00788 0.00889 R13 0.00085 0.00242 0.00085 -0.00788 0.00889 A1 0.03703 0.03703 0.01988 0.01869 -0.00284 A2 0.03703 0.01988 0.03703 0.01869 -0.00284 A3 0.01988 0.03703 0.03703 0.01869 -0.00233 A4 -0.00346 -0.00357 -0.00346 0.01869 -0.00660 A5 -0.00346 -0.00346 -0.00357 0.01869 -0.00660 A6 -0.00357 -0.00346 -0.00346 0.01869 -0.01037 R6 R7 R8 R9 R10 R6 0.02292 R7 -0.00058 0.02292 R8 -0.00572 -0.00571 0.02292 R9 -0.00571 -0.00152 -0.00058 0.02292 R10 -0.00152 -0.00572 -0.00058 -0.00058 0.02292 R11 0.00889 0.00889 -0.00192 0.00090 0.00090 R12 -0.00869 0.00889 0.00090 0.00090 -0.00192 R13 0.00889 -0.00869 0.00090 -0.00192 0.00090 A1 -0.00233 -0.00284 -0.00660 -0.00660 -0.01037 A2 -0.00284 -0.00233 -0.00660 -0.01037 -0.00660 A3 -0.00284 -0.00284 -0.01037 -0.00660 -0.00660 A4 -0.00660 -0.01037 -0.00284 -0.00233 -0.00284 A5 -0.01037 -0.00660 -0.00284 -0.00284 -0.00233 A6 -0.00660 -0.00660 -0.00233 -0.00284 -0.00284 R11 R12 R13 A1 A2 R11 0.37255 R12 -0.00972 0.37255 R13 -0.00972 -0.00972 0.37255 A1 -0.00346 -0.00357 -0.00346 0.11178 A2 -0.00346 -0.00346 -0.00357 -0.02088 0.11178 A3 -0.00357 -0.00346 -0.00346 -0.02088 -0.02088 A4 0.03703 0.03703 0.01988 0.00960 0.00984 A5 0.03703 0.01988 0.03703 0.00984 0.00960 A6 0.01988 0.03703 0.03703 0.00960 0.00960 A3 A4 A5 A6 A3 0.11178 A4 0.00960 0.11178 A5 0.00960 -0.02088 0.11178 A6 0.00984 -0.02088 -0.02088 0.11178 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.07408636 RMS(Int)= 0.00133578 Iteration 2 RMS(Cart)= 0.00102961 RMS(Int)= 0.00090141 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00090141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00470 0.02055 0.00000 0.02083 2.07776 R2 2.05693 0.00470 0.02055 0.00000 0.02083 2.07776 R3 2.05693 0.00470 0.02055 0.00000 0.02083 2.07776 R4 4.95457 -0.00677 -0.12997 0.00000 -0.12726 4.82731 R5 5.87974 -0.00930 -0.16113 0.00000 -0.16161 5.71812 R6 5.87974 -0.00930 -0.16113 0.00000 -0.16161 5.71812 R7 5.87974 -0.00930 -0.16113 0.00000 -0.16161 5.71812 R8 5.87974 -0.00930 -0.16113 0.00000 -0.16161 5.71812 R9 5.87974 -0.00930 -0.16113 0.00000 -0.16161 5.71812 R10 5.87974 -0.00930 -0.16113 0.00000 -0.16161 5.71812 R11 2.05693 0.00470 0.02055 0.00000 0.02083 2.07776 R12 2.05693 0.00470 0.02055 0.00000 0.02083 2.07776 R13 2.05693 0.00470 0.02055 0.00000 0.02083 2.07776 A1 1.95935 0.00303 0.02826 0.00000 0.02724 1.98660 A2 1.95935 0.00303 0.02826 0.00000 0.02724 1.98660 A3 1.95935 0.00303 0.02826 0.00000 0.02724 1.98660 A4 1.95935 0.00303 0.02826 0.00000 0.02724 1.98660 A5 1.95935 0.00303 0.02826 0.00000 0.02724 1.98660 A6 1.95935 0.00303 0.02826 0.00000 0.02724 1.98660 Item Value Threshold Converged? Maximum Force 0.009305 0.000450 NO RMS Force 0.006295 0.000300 NO Maximum Displacement 0.110882 0.001800 NO RMS Displacement 0.074892 0.001200 NO Predicted change in Energy=-9.880559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043722 0.075728 -0.030916 2 1 0 -0.089867 0.155567 1.064713 3 1 0 0.973890 0.155611 -0.439561 4 1 0 -0.621658 -0.765608 -0.439632 5 6 0 -1.247928 2.161472 -0.882416 6 1 0 -1.200071 2.082622 -1.978043 7 1 0 -0.671134 3.002808 -0.472087 8 1 0 -2.266109 2.080601 -0.475386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099503 0.000000 3 H 1.099503 1.842395 0.000000 4 H 1.099503 1.842395 1.842395 0.000000 5 C 2.554505 3.025900 3.025900 3.025900 0.000000 6 H 3.025900 3.768880 3.287310 3.288417 1.099503 7 H 3.025900 3.287310 3.288417 3.768880 1.099503 8 H 3.025900 3.288417 3.768880 3.287310 1.099503 6 7 8 6 H 0.000000 7 H 1.842395 0.000000 8 H 1.842395 1.842395 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.277252 2 1 0 -0.530998 0.921691 1.555520 3 1 0 1.063707 -0.000988 1.555520 4 1 0 -0.532709 -0.920703 1.555520 5 6 0 0.000000 0.000000 -1.277252 6 1 0 0.532709 -0.920703 -1.555520 7 1 0 0.530998 0.921691 -1.555520 8 1 0 -1.063707 -0.000988 -1.555520 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8646279 8.8344625 8.8344625 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 34.1899428020 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.0771471694 A.U. after 9 cycles Convg = 0.8781D-09 -V/T = 2.0072 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1065574 words. Actual scratch disk usage= 1065574 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1093967462D-01 E2= -0.2796757917D-01 alpha-beta T2 = 0.1014156861D+00 E2= -0.2261912498D+00 beta-beta T2 = 0.1093967462D-01 E2= -0.2796757917D-01 ANorm= 0.1059856139D+01 E2 = -0.2821264082D+00 EUMP2 = -0.79359273577562D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.84D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1093967462D-01 E2= -0.2796757917D-01 alpha-beta T2 = 0.1014156861D+00 E2= -0.2261912498D+00 beta-beta T2 = 0.1093967462D-01 E2= -0.2796757917D-01 ANorm= 0.1498862926D+01 E2= -0.2821264082D+00 EUMP2= -0.79359273577562D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018770204 0.032510918 -0.013272512 2 1 -0.002147062 0.003718875 -0.009629433 3 1 -0.009794422 0.003718839 0.001185501 4 1 0.001676560 0.010341639 0.001185549 5 6 0.018770204 -0.032510918 0.013272512 6 1 0.002134271 -0.003726265 0.009629419 7 1 -0.001668023 -0.010341631 -0.001197603 8 1 0.009798674 -0.003711457 -0.001173434 ------------------------------------------------------------------- Cartesian Forces: Max 0.032510918 RMS 0.012645610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015465461 RMS 0.006769172 Search for a local minimum. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35232 R2 -0.00662 0.35232 R3 -0.00662 -0.00662 0.35232 R4 -0.00360 -0.00360 -0.00360 0.03739 R5 -0.00122 0.00176 0.00176 -0.01170 0.02377 R6 0.00176 0.00176 -0.00122 -0.01170 0.00016 R7 0.00176 -0.00122 0.00176 -0.01170 0.00016 R8 -0.01060 0.00616 0.00616 -0.01170 -0.00101 R9 0.00616 -0.01060 0.00616 -0.01170 -0.00560 R10 0.00616 0.00616 -0.01060 -0.01170 -0.00559 R11 0.00139 -0.00021 -0.00021 -0.00360 -0.01060 R12 -0.00021 -0.00021 0.00139 -0.00360 0.00616 R13 -0.00021 0.00139 -0.00021 -0.00360 0.00616 A1 0.03456 0.03456 0.01787 0.02112 -0.00321 A2 0.03456 0.01787 0.03456 0.02112 -0.00321 A3 0.01787 0.03456 0.03456 0.02112 -0.00273 A4 -0.00184 -0.00192 -0.00184 0.02112 -0.00779 A5 -0.00184 -0.00184 -0.00192 0.02112 -0.00779 A6 -0.00192 -0.00184 -0.00184 0.02112 -0.01089 R6 R7 R8 R9 R10 R6 0.02377 R7 0.00016 0.02377 R8 -0.00560 -0.00559 0.02377 R9 -0.00559 -0.00101 0.00016 0.02377 R10 -0.00101 -0.00560 0.00016 0.00016 0.02377 R11 0.00616 0.00616 -0.00122 0.00176 0.00176 R12 -0.01060 0.00616 0.00176 0.00176 -0.00122 R13 0.00616 -0.01060 0.00176 -0.00122 0.00176 A1 -0.00273 -0.00321 -0.00779 -0.00779 -0.01089 A2 -0.00321 -0.00273 -0.00779 -0.01089 -0.00779 A3 -0.00321 -0.00321 -0.01089 -0.00779 -0.00779 A4 -0.00779 -0.01089 -0.00321 -0.00273 -0.00321 A5 -0.01089 -0.00779 -0.00321 -0.00321 -0.00273 A6 -0.00779 -0.00779 -0.00273 -0.00321 -0.00321 R11 R12 R13 A1 A2 R11 0.35232 R12 -0.00662 0.35232 R13 -0.00662 -0.00662 0.35232 A1 -0.00184 -0.00192 -0.00184 0.10554 A2 -0.00184 -0.00184 -0.00192 -0.02060 0.10554 A3 -0.00192 -0.00184 -0.00184 -0.02060 -0.02060 A4 0.03456 0.03456 0.01787 0.01021 0.01046 A5 0.03456 0.01787 0.03456 0.01046 0.01020 A6 0.01787 0.03456 0.03456 0.01020 0.01021 A3 A4 A5 A6 A3 0.10554 A4 0.01020 0.10554 A5 0.01021 -0.02060 0.10554 A6 0.01046 -0.02060 -0.02060 0.10554 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quintic linear search produced a step of 1.00009. Iteration 1 RMS(Cart)= 0.07578436 RMS(Int)= 0.00156206 Iteration 2 RMS(Cart)= 0.00115976 RMS(Int)= 0.00113292 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00113292 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 -0.00450 0.02083 0.00000 0.02115 2.09891 R2 2.07776 -0.00450 0.02083 0.00000 0.02115 2.09891 R3 2.07776 -0.00450 0.02083 0.00000 0.02115 2.09891 R4 4.82731 -0.01547 -0.12727 0.00000 -0.12408 4.70323 R5 5.71812 -0.00821 -0.16163 0.00000 -0.16220 5.55592 R6 5.71812 -0.00821 -0.16163 0.00000 -0.16220 5.55592 R7 5.71812 -0.00821 -0.16163 0.00000 -0.16220 5.55592 R8 5.71812 -0.00821 -0.16163 0.00000 -0.16220 5.55592 R9 5.71812 -0.00821 -0.16163 0.00000 -0.16220 5.55592 R10 5.71812 -0.00821 -0.16163 0.00000 -0.16220 5.55592 R11 2.07776 -0.00450 0.02083 0.00000 0.02115 2.09891 R12 2.07776 -0.00450 0.02083 0.00000 0.02115 2.09891 R13 2.07776 -0.00450 0.02083 0.00000 0.02115 2.09891 A1 1.98660 -0.00419 0.02725 0.00000 0.02585 2.01245 A2 1.98660 -0.00419 0.02725 0.00000 0.02585 2.01245 A3 1.98660 -0.00419 0.02725 0.00000 0.02585 2.01245 A4 1.98660 -0.00419 0.02725 0.00000 0.02585 2.01245 A5 1.98660 -0.00419 0.02725 0.00000 0.02585 2.01245 A6 1.98660 -0.00419 0.02725 0.00000 0.02585 2.01245 Item Value Threshold Converged? Maximum Force 0.015465 0.000450 NO RMS Force 0.006769 0.000300 NO Maximum Displacement 0.113894 0.001800 NO RMS Displacement 0.076680 0.001200 NO Predicted change in Energy=-7.496922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059198 0.102534 -0.041859 2 1 0 -0.124675 0.215817 1.061101 3 1 0 0.958894 0.215881 -0.471142 4 1 0 -0.666332 -0.722486 -0.471246 5 6 0 -1.232451 2.134666 -0.871473 6 1 0 -1.165265 2.022371 -1.974432 7 1 0 -0.626459 2.959686 -0.440476 8 1 0 -2.251112 2.020333 -0.443803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110695 0.000000 3 H 1.110695 1.876671 0.000000 4 H 1.110695 1.876671 1.876671 0.000000 5 C 2.488843 2.940067 2.940067 2.940067 0.000000 6 H 2.940067 3.682517 3.167860 3.169029 1.110695 7 H 2.940067 3.167860 3.169029 3.682517 1.110695 8 H 2.940067 3.169029 3.682517 3.167860 1.110695 6 7 8 6 H 0.000000 7 H 1.876671 0.000000 8 H 1.876671 1.876671 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.244422 2 1 0 -0.540893 0.938828 1.488714 3 1 0 1.083496 -0.000987 1.488714 4 1 0 -0.542603 -0.937841 1.488714 5 6 0 0.000000 0.000000 -1.244422 6 1 0 0.542603 -0.937841 -1.488714 7 1 0 0.540893 0.938828 -1.488714 8 1 0 -1.083496 -0.000987 -1.488714 --------------------------------------------------------------------- Rotational constants (GHZ): 71.1911415 9.3386079 9.3386079 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 34.4107006809 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.0846471954 A.U. after 9 cycles Convg = 0.1686D-08 -V/T = 2.0084 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1099918549D-01 E2= -0.2810445618D-01 alpha-beta T2 = 0.9969583459D-01 E2= -0.2258643037D+00 beta-beta T2 = 0.1099918549D-01 E2= -0.2810445618D-01 ANorm= 0.1059100659D+01 E2 = -0.2820732161D+00 EUMP2 = -0.79366720411481D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.90D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1099918549D-01 E2= -0.2810445618D-01 alpha-beta T2 = 0.9969583459D-01 E2= -0.2258643037D+00 beta-beta T2 = 0.1099918549D-01 E2= -0.2810445618D-01 ANorm= 0.1497794516D+01 E2= -0.2820732161D+00 EUMP2= -0.79366720411481D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022254941 0.038546654 -0.015736588 2 1 0.000270037 -0.000466606 -0.017320801 3 1 -0.016240514 -0.000467177 0.006027293 4 1 0.008524191 0.013831116 0.006028200 5 6 0.022254941 -0.038546654 0.015736588 6 1 -0.000296797 0.000451145 0.017320773 7 1 -0.008506328 -0.013831098 -0.006053420 8 1 0.016249410 0.000482621 -0.006002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.038546654 RMS 0.016149483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027505735 RMS 0.012258348 Search for a local minimum. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33241 R2 -0.00368 0.33241 R3 -0.00368 -0.00368 0.33241 R4 0.00096 0.00096 0.00096 0.04547 R5 -0.00076 0.00234 0.00234 -0.01420 0.02479 R6 0.00234 0.00234 -0.00076 -0.01420 0.00132 R7 0.00234 -0.00076 0.00234 -0.01420 0.00132 R8 -0.01215 0.00333 0.00333 -0.01420 -0.00043 R9 0.00333 -0.01215 0.00333 -0.01420 -0.00538 R10 0.00333 0.00333 -0.01215 -0.01420 -0.00537 R11 0.00064 -0.00094 -0.00093 0.00096 -0.01215 R12 -0.00094 -0.00093 0.00064 0.00096 0.00333 R13 -0.00093 0.00064 -0.00094 0.00096 0.00333 A1 0.03171 0.03171 0.01523 0.02342 -0.00374 A2 0.03171 0.01523 0.03171 0.02342 -0.00374 A3 0.01523 0.03171 0.03171 0.02342 -0.00328 A4 -0.00024 -0.00031 -0.00024 0.02342 -0.00892 A5 -0.00024 -0.00024 -0.00031 0.02342 -0.00892 A6 -0.00031 -0.00024 -0.00024 0.02342 -0.01096 R6 R7 R8 R9 R10 R6 0.02479 R7 0.00132 0.02479 R8 -0.00538 -0.00537 0.02479 R9 -0.00537 -0.00043 0.00132 0.02479 R10 -0.00043 -0.00538 0.00132 0.00132 0.02479 R11 0.00333 0.00333 -0.00076 0.00234 0.00234 R12 -0.01215 0.00333 0.00234 0.00234 -0.00076 R13 0.00333 -0.01215 0.00234 -0.00076 0.00234 A1 -0.00328 -0.00374 -0.00892 -0.00892 -0.01096 A2 -0.00374 -0.00328 -0.00892 -0.01096 -0.00892 A3 -0.00374 -0.00374 -0.01096 -0.00892 -0.00892 A4 -0.00892 -0.01096 -0.00374 -0.00328 -0.00374 A5 -0.01096 -0.00892 -0.00374 -0.00374 -0.00328 A6 -0.00892 -0.00892 -0.00328 -0.00374 -0.00374 R11 R12 R13 A1 A2 R11 0.33241 R12 -0.00368 0.33241 R13 -0.00368 -0.00368 0.33241 A1 -0.00024 -0.00031 -0.00024 0.09865 A2 -0.00024 -0.00024 -0.00031 -0.02088 0.09865 A3 -0.00031 -0.00024 -0.00024 -0.02088 -0.02088 A4 0.03171 0.03171 0.01523 0.01026 0.01054 A5 0.03171 0.01523 0.03171 0.01054 0.01026 A6 0.01523 0.03171 0.03171 0.01026 0.01026 A3 A4 A5 A6 A3 0.09865 A4 0.01026 0.09865 A5 0.01026 -0.02088 0.09865 A6 0.01054 -0.02088 -0.02088 0.09865 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.595 Quintic linear search produced a step of 1.00015. Iteration 1 RMS(Cart)= 0.07769497 RMS(Int)= 0.00186009 Iteration 2 RMS(Cart)= 0.00128433 RMS(Int)= 0.00144985 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00144985 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00144985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09891 -0.01367 0.02115 0.00000 0.02152 2.12043 R2 2.09891 -0.01367 0.02115 0.00000 0.02152 2.12043 R3 2.09891 -0.01367 0.02115 0.00000 0.02152 2.12043 R4 4.70323 -0.02751 -0.12410 0.00000 -0.12040 4.58284 R5 5.55592 -0.00636 -0.16223 0.00000 -0.16289 5.39303 R6 5.55592 -0.00636 -0.16223 0.00000 -0.16289 5.39303 R7 5.55592 -0.00636 -0.16223 0.00000 -0.16289 5.39303 R8 5.55592 -0.00636 -0.16223 0.00000 -0.16289 5.39303 R9 5.55592 -0.00636 -0.16223 0.00000 -0.16289 5.39303 R10 5.55592 -0.00636 -0.16223 0.00000 -0.16289 5.39303 R11 2.09891 -0.01367 0.02115 0.00000 0.02152 2.12043 R12 2.09891 -0.01367 0.02115 0.00000 0.02152 2.12043 R13 2.09891 -0.01367 0.02115 0.00000 0.02152 2.12043 A1 2.01245 -0.01106 0.02586 0.00000 0.02391 2.03636 A2 2.01245 -0.01106 0.02586 0.00000 0.02391 2.03636 A3 2.01245 -0.01106 0.02586 0.00000 0.02391 2.03636 A4 2.01245 -0.01106 0.02586 0.00000 0.02391 2.03636 A5 2.01245 -0.01106 0.02586 0.00000 0.02391 2.03636 A6 2.01245 -0.01106 0.02586 0.00000 0.02391 2.03636 Item Value Threshold Converged? Maximum Force 0.027506 0.000450 NO RMS Force 0.012258 0.000300 NO Maximum Displacement 0.117185 0.001800 NO RMS Displacement 0.078660 0.001200 NO Predicted change in Energy=-4.849239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074215 0.128544 -0.052478 2 1 0 -0.160491 0.277805 1.056282 3 1 0 0.942425 0.277893 -0.503265 4 1 0 -0.711774 -0.677218 -0.503407 5 6 0 -1.217434 2.108656 -0.860854 6 1 0 -1.129457 1.960378 -1.969612 7 1 0 -0.581011 2.914417 -0.408322 8 1 0 -2.234640 1.958326 -0.411672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122083 0.000000 3 H 1.122083 1.910133 0.000000 4 H 1.122083 1.910133 1.910133 0.000000 5 C 2.425132 2.853867 2.853867 2.853867 0.000000 6 H 2.853867 3.595273 3.045263 3.046495 1.122083 7 H 2.853867 3.045263 3.046495 3.595273 1.122083 8 H 2.853867 3.046495 3.595273 3.045263 1.122083 6 7 8 6 H 0.000000 7 H 1.910133 0.000000 8 H 1.910133 1.910133 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.212566 2 1 0 -0.550557 0.955557 1.419610 3 1 0 1.102816 -0.000982 1.419610 4 1 0 -0.552258 -0.954575 1.419610 5 6 0 0.000000 0.000000 -1.212566 6 1 0 0.552258 -0.954575 -1.419610 7 1 0 0.550557 0.955557 -1.419610 8 1 0 -1.102816 -0.000982 -1.419610 --------------------------------------------------------------------- Rotational constants (GHZ): 68.7186556 9.8801135 9.8801135 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 34.6545692153 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.0889132560 A.U. after 9 cycles Convg = 0.2286D-08 -V/T = 2.0095 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1108591969D-01 E2= -0.2829336564D-01 alpha-beta T2 = 0.9861644488D-01 E2= -0.2260028841D+00 beta-beta T2 = 0.1108591969D-01 E2= -0.2829336564D-01 ANorm= 0.1058672888D+01 E2 = -0.2825896153D+00 EUMP2 = -0.79371502871386D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 23 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1108591969D-01 E2= -0.2829336564D-01 alpha-beta T2 = 0.9861644488D-01 E2= -0.2260028841D+00 beta-beta T2 = 0.1108591969D-01 E2= -0.2829336564D-01 ANorm= 0.1497189557D+01 E2= -0.2825896153D+00 EUMP2= -0.79371502871386D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026016703 0.045062212 -0.018396550 2 1 0.002855655 -0.004943443 -0.024286481 3 1 -0.021946398 -0.004944811 0.010785638 4 1 0.015253964 0.016533745 0.010787836 5 6 0.026016703 -0.045062212 0.018396550 6 1 -0.002894967 0.004920729 0.024286439 7 1 -0.015227722 -0.016533719 -0.010824886 8 1 0.021959468 0.004967500 -0.010748547 ------------------------------------------------------------------- Cartesian Forces: Max 0.045062212 RMS 0.020234421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043695355 RMS 0.019009456 Search for a local minimum. Step number 6 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31269 R2 -0.00100 0.31269 R3 -0.00100 -0.00100 0.31269 R4 0.00557 0.00557 0.00557 0.05519 R5 -0.00062 0.00252 0.00252 -0.01735 0.02590 R6 0.00252 0.00252 -0.00062 -0.01735 0.00279 R7 0.00252 -0.00062 0.00252 -0.01735 0.00279 R8 -0.01318 0.00055 0.00055 -0.01735 0.00032 R9 0.00055 -0.01318 0.00055 -0.01735 -0.00491 R10 0.00055 0.00055 -0.01318 -0.01735 -0.00491 R11 0.00025 -0.00126 -0.00125 0.00557 -0.01318 R12 -0.00126 -0.00125 0.00025 0.00557 0.00055 R13 -0.00125 0.00025 -0.00126 0.00557 0.00055 A1 0.02826 0.02826 0.01168 0.02452 -0.00429 A2 0.02826 0.01168 0.02826 0.02452 -0.00429 A3 0.01168 0.02826 0.02826 0.02452 -0.00383 A4 0.00114 0.00107 0.00114 0.02452 -0.00971 A5 0.00114 0.00114 0.00107 0.02452 -0.00971 A6 0.00107 0.00114 0.00114 0.02452 -0.01020 R6 R7 R8 R9 R10 R6 0.02590 R7 0.00279 0.02590 R8 -0.00491 -0.00491 0.02590 R9 -0.00491 0.00032 0.00279 0.02590 R10 0.00032 -0.00491 0.00279 0.00279 0.02590 R11 0.00055 0.00055 -0.00062 0.00252 0.00252 R12 -0.01318 0.00055 0.00252 0.00252 -0.00062 R13 0.00055 -0.01318 0.00252 -0.00062 0.00252 A1 -0.00383 -0.00429 -0.00971 -0.00971 -0.01020 A2 -0.00429 -0.00383 -0.00971 -0.01020 -0.00971 A3 -0.00429 -0.00429 -0.01020 -0.00971 -0.00971 A4 -0.00971 -0.01020 -0.00429 -0.00383 -0.00429 A5 -0.01020 -0.00971 -0.00429 -0.00429 -0.00383 A6 -0.00971 -0.00971 -0.00383 -0.00429 -0.00429 R11 R12 R13 A1 A2 R11 0.31269 R12 -0.00100 0.31269 R13 -0.00100 -0.00100 0.31269 A1 0.00114 0.00107 0.00114 0.09081 A2 0.00114 0.00114 0.00107 -0.02220 0.09081 A3 0.00107 0.00114 0.00114 -0.02220 -0.02220 A4 0.02826 0.02826 0.01168 0.00931 0.00961 A5 0.02826 0.01168 0.02826 0.00961 0.00930 A6 0.01168 0.02826 0.02826 0.00930 0.00931 A3 A4 A5 A6 A3 0.09081 A4 0.00930 0.09081 A5 0.00931 -0.02220 0.09081 A6 0.00961 -0.02220 -0.02220 0.09081 Eigenvalues --- -0.00715 0.01747 0.01747 0.02734 0.02734 Eigenvalues --- 0.04417 0.11138 0.11138 0.11198 0.11198 Eigenvalues --- 0.13359 0.31392 0.31392 0.31753 0.31753 Eigenvalues --- 0.32795 0.333791000.000001000.00000 RFO step: Lambda=-5.58443783D-02. Quintic linear search produced a step of 0.88723. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.05929345 RMS(Int)= 0.04940484 Iteration 2 RMS(Cart)= 0.02455962 RMS(Int)= 0.00383288 Iteration 3 RMS(Cart)= 0.00120831 RMS(Int)= 0.00365186 Iteration 4 RMS(Cart)= 0.00001349 RMS(Int)= 0.00365185 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00365185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12043 -0.02292 0.01909 -0.03356 -0.01327 2.10716 R2 2.12043 -0.02292 0.01909 -0.03356 -0.01327 2.10716 R3 2.12043 -0.02292 0.01909 -0.03356 -0.01327 2.10716 R4 4.58284 -0.04370 -0.10682 -0.28888 -0.38488 4.19796 R5 5.39303 -0.00355 -0.14452 -0.10568 -0.25217 5.14086 R6 5.39303 -0.00355 -0.14452 -0.10568 -0.25217 5.14086 R7 5.39303 -0.00355 -0.14452 -0.10568 -0.25217 5.14086 R8 5.39303 -0.00355 -0.14452 -0.10568 -0.25217 5.14086 R9 5.39303 -0.00355 -0.14452 -0.10568 -0.25217 5.14086 R10 5.39303 -0.00355 -0.14452 -0.10568 -0.25217 5.14086 R11 2.12043 -0.02292 0.01909 -0.03356 -0.01327 2.10716 R12 2.12043 -0.02292 0.01909 -0.03356 -0.01327 2.10716 R13 2.12043 -0.02292 0.01909 -0.03356 -0.01327 2.10716 A1 2.03636 -0.01697 0.02122 -0.06161 -0.04457 1.99179 A2 2.03636 -0.01697 0.02122 -0.06161 -0.04457 1.99179 A3 2.03636 -0.01697 0.02122 -0.06161 -0.04457 1.99179 A4 2.03636 -0.01697 0.02122 -0.06161 -0.04457 1.99179 A5 2.03636 -0.01697 0.02122 -0.06161 -0.04457 1.99179 A6 2.03636 -0.01697 0.02122 -0.06161 -0.04457 1.99179 Item Value Threshold Converged? Maximum Force 0.043695 0.000450 NO RMS Force 0.019009 0.000300 NO Maximum Displacement 0.157125 0.001800 NO RMS Displacement 0.075756 0.001200 NO Predicted change in Energy=-2.980278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122220 0.211691 -0.086422 2 1 0 -0.172720 0.298914 1.024075 3 1 0 0.908005 0.299038 -0.504000 4 1 0 -0.712834 -0.636837 -0.504201 5 6 0 -1.169429 2.025509 -0.826910 6 1 0 -1.117328 1.939212 -1.937406 7 1 0 -0.579884 2.874036 -0.407622 8 1 0 -2.200186 1.937238 -0.410843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115062 0.000000 3 H 1.115062 1.871625 0.000000 4 H 1.115062 1.871625 1.871625 0.000000 5 C 2.221464 2.720424 2.720424 2.720424 0.000000 6 H 2.720424 3.514716 2.974356 2.975519 1.115062 7 H 2.720424 2.974356 2.975519 3.514716 1.115062 8 H 2.720424 2.975519 3.514716 2.974356 1.115062 6 7 8 6 H 0.000000 7 H 1.871625 0.000000 8 H 1.871625 1.871625 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.110732 2 1 0 -0.539491 0.936274 1.385874 3 1 0 1.080583 -0.000925 1.385874 4 1 0 -0.541092 -0.935350 1.385874 5 6 0 0.000000 0.000000 -1.110732 6 1 0 0.541092 -0.935350 -1.385874 7 1 0 0.539491 0.936274 -1.385874 8 1 0 -1.080583 -0.000925 -1.385874 --------------------------------------------------------------------- Rotational constants (GHZ): 71.5754989 11.2924066 11.2924066 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.8782846691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.1255151471 A.U. after 9 cycles Convg = 0.8592D-08 -V/T = 2.0089 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1057635237D-01 E2= -0.2800515293D-01 alpha-beta T2 = 0.8786676955D-01 E2= -0.2196425038D+00 beta-beta T2 = 0.1057635237D-01 E2= -0.2800515293D-01 ANorm= 0.1053099936D+01 E2 = -0.2756528097D+00 EUMP2 = -0.79401167956752D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 23 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1057635237D-01 E2= -0.2800515293D-01 alpha-beta T2 = 0.8786676955D-01 E2= -0.2196425038D+00 beta-beta T2 = 0.1057635237D-01 E2= -0.2800515293D-01 ANorm= 0.1489308211D+01 E2= -0.2756528097D+00 EUMP2= -0.79401167956752D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029446898 0.051003478 -0.020822059 2 1 0.000709477 -0.001226479 -0.019256345 3 1 -0.017919245 -0.001227681 0.007085755 4 1 0.010021445 0.014904688 0.007087690 5 6 0.029446898 -0.051003478 0.020822059 6 1 -0.000738702 0.001209593 0.019256314 7 1 -0.010001936 -0.014904669 -0.007115233 8 1 0.017928961 0.001244548 -0.007058180 ------------------------------------------------------------------- Cartesian Forces: Max 0.051003478 RMS 0.020454168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034885933 RMS 0.015067926 Search for a local minimum. Step number 7 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.95D-01 RLast= 7.37D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32543 R2 -0.00671 0.32543 R3 -0.00671 -0.00671 0.32543 R4 -0.00101 -0.00101 -0.00101 0.04548 R5 -0.00179 0.00317 0.00316 -0.01420 0.03394 R6 0.00317 0.00316 -0.00179 -0.01420 -0.00116 R7 0.00316 -0.00179 0.00317 -0.01420 -0.00116 R8 -0.01670 0.00639 0.00639 -0.01420 0.00075 R9 0.00639 -0.01670 0.00639 -0.01420 -0.00726 R10 0.00639 0.00639 -0.01670 -0.01420 -0.00725 R11 0.00147 -0.00109 -0.00109 -0.00101 -0.01670 R12 -0.00109 -0.00109 0.00147 -0.00101 0.00639 R13 -0.00109 0.00147 -0.00109 -0.00101 0.00639 A1 0.03538 0.03538 0.01968 0.02607 -0.00371 A2 0.03538 0.01968 0.03538 0.02607 -0.00371 A3 0.01968 0.03538 0.03538 0.02607 -0.00321 A4 -0.00121 -0.00125 -0.00121 0.02607 -0.01040 A5 -0.00121 -0.00121 -0.00125 0.02607 -0.01041 A6 -0.00125 -0.00121 -0.00121 0.02607 -0.01365 R6 R7 R8 R9 R10 R6 0.03394 R7 -0.00116 0.03394 R8 -0.00726 -0.00725 0.03394 R9 -0.00725 0.00075 -0.00116 0.03394 R10 0.00075 -0.00726 -0.00116 -0.00116 0.03394 R11 0.00639 0.00639 -0.00179 0.00317 0.00316 R12 -0.01670 0.00639 0.00317 0.00316 -0.00179 R13 0.00639 -0.01670 0.00316 -0.00179 0.00317 A1 -0.00321 -0.00371 -0.01040 -0.01041 -0.01365 A2 -0.00371 -0.00321 -0.01041 -0.01365 -0.01040 A3 -0.00371 -0.00371 -0.01365 -0.01040 -0.01041 A4 -0.01041 -0.01365 -0.00371 -0.00321 -0.00371 A5 -0.01365 -0.01040 -0.00371 -0.00371 -0.00321 A6 -0.01040 -0.01041 -0.00321 -0.00371 -0.00371 R11 R12 R13 A1 A2 R11 0.32543 R12 -0.00671 0.32543 R13 -0.00671 -0.00671 0.32543 A1 -0.00121 -0.00125 -0.00121 0.10826 A2 -0.00121 -0.00121 -0.00125 -0.01606 0.10826 A3 -0.00125 -0.00121 -0.00121 -0.01606 -0.01606 A4 0.03538 0.03538 0.01968 0.01250 0.01280 A5 0.03538 0.01968 0.03538 0.01280 0.01249 A6 0.01968 0.03538 0.03538 0.01249 0.01250 A3 A4 A5 A6 A3 0.10826 A4 0.01249 0.10826 A5 0.01250 -0.01606 0.10826 A6 0.01280 -0.01606 -0.01606 0.10826 Eigenvalues --- -0.00584 0.02579 0.02579 0.04021 0.04021 Eigenvalues --- 0.05380 0.12309 0.12309 0.12372 0.12372 Eigenvalues --- 0.14790 0.33180 0.33180 0.33849 0.33849 Eigenvalues --- 0.34266 0.346521000.000001000.00000 RFO step: Lambda=-4.36383772D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.05642710 RMS(Int)= 0.02152754 Iteration 2 RMS(Cart)= 0.01727389 RMS(Int)= 0.00262426 Iteration 3 RMS(Cart)= 0.00029875 RMS(Int)= 0.00259841 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00259841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10716 -0.01455 0.00000 -0.01244 -0.01142 2.09574 R2 2.10716 -0.01455 0.00000 -0.01244 -0.01142 2.09574 R3 2.10716 -0.01455 0.00000 -0.01244 -0.01142 2.09574 R4 4.19796 -0.03489 0.00000 -0.33303 -0.32465 3.87331 R5 5.14086 -0.00778 0.00000 -0.19568 -0.19720 4.94365 R6 5.14086 -0.00778 0.00000 -0.19568 -0.19720 4.94365 R7 5.14086 -0.00778 0.00000 -0.19568 -0.19720 4.94365 R8 5.14086 -0.00778 0.00000 -0.19568 -0.19720 4.94365 R9 5.14086 -0.00778 0.00000 -0.19568 -0.19720 4.94365 R10 5.14086 -0.00778 0.00000 -0.19568 -0.19720 4.94365 R11 2.10716 -0.01455 0.00000 -0.01244 -0.01142 2.09574 R12 2.10716 -0.01455 0.00000 -0.01244 -0.01142 2.09574 R13 2.10716 -0.01455 0.00000 -0.01244 -0.01142 2.09574 A1 1.99179 -0.01562 0.00000 -0.05542 -0.05793 1.93386 A2 1.99179 -0.01562 0.00000 -0.05542 -0.05793 1.93386 A3 1.99179 -0.01562 0.00000 -0.05542 -0.05793 1.93386 A4 1.99179 -0.01562 0.00000 -0.05542 -0.05793 1.93386 A5 1.99179 -0.01562 0.00000 -0.05542 -0.05793 1.93386 A6 1.99179 -0.01562 0.00000 -0.05542 -0.05793 1.93386 Item Value Threshold Converged? Maximum Force 0.034886 0.000450 NO RMS Force 0.015068 0.000300 NO Maximum Displacement 0.132539 0.001800 NO RMS Displacement 0.062191 0.001200 NO Predicted change in Energy=-2.647430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162714 0.281828 -0.115056 2 1 0 -0.176070 0.304651 0.993645 3 1 0 0.878217 0.304807 -0.496962 4 1 0 -0.702900 -0.608155 -0.497215 5 6 0 -1.128936 1.955372 -0.798277 6 1 0 -1.114078 1.933417 -1.906976 7 1 0 -0.589752 2.845355 -0.414702 8 1 0 -2.170366 1.931527 -0.417787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109016 0.000000 3 H 1.109016 1.825768 0.000000 4 H 1.109016 1.825768 1.825768 0.000000 5 C 2.049665 2.616069 2.616069 2.616069 0.000000 6 H 2.616069 3.456348 2.934237 2.935316 1.109016 7 H 2.616069 2.934237 2.935316 3.456348 1.109016 8 H 2.616069 2.935316 3.456348 2.934237 1.109016 6 7 8 6 H 0.000000 7 H 1.825768 0.000000 8 H 1.825768 1.825768 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.024832 2 1 0 -0.526303 0.913318 1.369468 3 1 0 1.054108 -0.000867 1.369468 4 1 0 -0.527805 -0.912450 1.369468 5 6 0 0.000000 0.000000 -1.024832 6 1 0 0.527805 -0.912450 -1.369468 7 1 0 0.526303 0.913318 -1.369468 8 1 0 -1.054108 -0.000867 -1.369468 --------------------------------------------------------------------- Rotational constants (GHZ): 75.2160752 12.6639255 12.6639255 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.0343907999 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.1562495103 A.U. after 9 cycles Convg = 0.1794D-08 -V/T = 2.0081 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1020910467D-01 E2= -0.2790625782D-01 alpha-beta T2 = 0.8107001381D-01 E2= -0.2154203633D+00 beta-beta T2 = 0.1020910467D-01 E2= -0.2790625782D-01 ANorm= 0.1049518091D+01 E2 = -0.2712328789D+00 EUMP2 = -0.79427482389194D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 23 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1020910467D-01 E2= -0.2790625782D-01 alpha-beta T2 = 0.8107001381D-01 E2= -0.2154203633D+00 beta-beta T2 = 0.1020910467D-01 E2= -0.2790625782D-01 ANorm= 0.1484242718D+01 E2= -0.2712328789D+00 EUMP2= -0.79427482389194D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029686847 0.051419081 -0.020991728 2 1 -0.002149831 0.003724518 -0.013895555 3 1 -0.013817728 0.003724055 0.002604242 4 1 0.003683204 0.013828534 0.002604980 5 6 0.029686847 -0.051419081 0.020991728 6 1 0.002131024 -0.003735385 0.013895535 7 1 -0.003670650 -0.013828521 -0.002622705 8 1 0.013823980 -0.003713201 -0.002586497 ------------------------------------------------------------------- Cartesian Forces: Max 0.051419081 RMS 0.019580229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024716606 RMS 0.010610413 Search for a local minimum. Step number 8 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.94D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33559 R2 -0.01517 0.33559 R3 -0.01517 -0.01517 0.33559 R4 -0.00890 -0.00890 -0.00890 0.03525 R5 -0.00426 0.00262 0.00262 -0.01040 0.04263 R6 0.00262 0.00262 -0.00426 -0.01040 -0.00641 R7 0.00262 -0.00426 0.00262 -0.01040 -0.00641 R8 -0.02003 0.01434 0.01434 -0.01040 0.00200 R9 0.01434 -0.02003 0.01434 -0.01040 -0.00887 R10 0.01434 0.01434 -0.02003 -0.01040 -0.00885 R11 0.00427 0.00056 0.00056 -0.00890 -0.02003 R12 0.00056 0.00056 0.00427 -0.00890 0.01434 R13 0.00056 0.00427 0.00056 -0.00890 0.01434 A1 0.03959 0.03959 0.02446 0.02230 -0.00265 A2 0.03959 0.02446 0.03959 0.02230 -0.00265 A3 0.02446 0.03959 0.03959 0.02230 -0.00209 A4 -0.00440 -0.00446 -0.00439 0.02230 -0.00867 A5 -0.00439 -0.00440 -0.00446 0.02230 -0.00867 A6 -0.00446 -0.00439 -0.00440 0.02230 -0.01461 R6 R7 R8 R9 R10 R6 0.04263 R7 -0.00641 0.04263 R8 -0.00887 -0.00885 0.04263 R9 -0.00885 0.00200 -0.00641 0.04263 R10 0.00200 -0.00887 -0.00641 -0.00641 0.04263 R11 0.01434 0.01434 -0.00426 0.00262 0.00262 R12 -0.02003 0.01434 0.00262 0.00262 -0.00426 R13 0.01434 -0.02003 0.00262 -0.00426 0.00262 A1 -0.00209 -0.00265 -0.00867 -0.00867 -0.01461 A2 -0.00265 -0.00209 -0.00867 -0.01461 -0.00867 A3 -0.00265 -0.00265 -0.01461 -0.00867 -0.00867 A4 -0.00867 -0.01461 -0.00265 -0.00209 -0.00265 A5 -0.01461 -0.00867 -0.00265 -0.00265 -0.00209 A6 -0.00867 -0.00867 -0.00209 -0.00265 -0.00265 R11 R12 R13 A1 A2 R11 0.33559 R12 -0.01517 0.33559 R13 -0.01517 -0.01517 0.33559 A1 -0.00440 -0.00446 -0.00439 0.12518 A2 -0.00439 -0.00440 -0.00446 -0.01329 0.12518 A3 -0.00446 -0.00439 -0.00440 -0.01329 -0.01329 A4 0.03959 0.03959 0.02446 0.01200 0.01231 A5 0.03959 0.02446 0.03959 0.01231 0.01200 A6 0.02446 0.03959 0.03959 0.01200 0.01200 A3 A4 A5 A6 A3 0.12518 A4 0.01200 0.12518 A5 0.01200 -0.01329 0.12518 A6 0.01231 -0.01329 -0.01329 0.12518 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41490. Iteration 1 RMS(Cart)= 0.06087911 RMS(Int)= 0.06809939 Iteration 2 RMS(Cart)= 0.02970951 RMS(Int)= 0.00657899 Iteration 3 RMS(Cart)= 0.00044822 RMS(Int)= 0.00656207 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00656207 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00656207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09574 -0.00597 -0.01617 0.00000 -0.01316 2.08258 R2 2.09574 -0.00597 -0.01617 0.00000 -0.01316 2.08258 R3 2.09574 -0.00597 -0.01617 0.00000 -0.01316 2.08258 R4 3.87331 -0.02472 -0.45935 0.00000 -0.43695 3.43636 R5 4.94365 -0.01171 -0.27902 0.00000 -0.28312 4.66054 R6 4.94365 -0.01171 -0.27902 0.00000 -0.28312 4.66054 R7 4.94365 -0.01171 -0.27902 0.00000 -0.28312 4.66054 R8 4.94365 -0.01171 -0.27902 0.00000 -0.28312 4.66054 R9 4.94365 -0.01171 -0.27902 0.00000 -0.28312 4.66054 R10 4.94365 -0.01171 -0.27902 0.00000 -0.28312 4.66054 R11 2.09574 -0.00597 -0.01617 0.00000 -0.01316 2.08258 R12 2.09574 -0.00597 -0.01617 0.00000 -0.01316 2.08258 R13 2.09574 -0.00597 -0.01617 0.00000 -0.01316 2.08258 A1 1.93386 -0.00905 -0.08196 0.00000 -0.08715 1.84672 A2 1.93386 -0.00905 -0.08196 0.00000 -0.08715 1.84672 A3 1.93386 -0.00905 -0.08196 0.00000 -0.08715 1.84672 A4 1.93386 -0.00905 -0.08196 0.00000 -0.08715 1.84672 A5 1.93386 -0.00905 -0.08196 0.00000 -0.08715 1.84672 A6 1.93386 -0.00905 -0.08196 0.00000 -0.08715 1.84672 Item Value Threshold Converged? Maximum Force 0.024717 0.000450 NO RMS Force 0.010610 0.000300 NO Maximum Displacement 0.178383 0.001800 NO RMS Displacement 0.088491 0.001200 NO Predicted change in Energy=-3.382654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217213 0.376224 -0.153593 2 1 0 -0.184212 0.318652 0.946461 3 1 0 0.831047 0.318859 -0.488827 4 1 0 -0.691425 -0.560279 -0.489164 5 6 0 -1.074436 1.860976 -0.759739 6 1 0 -1.106090 1.919327 -1.859792 7 1 0 -0.601124 2.797478 -0.422899 8 1 0 -2.123144 1.917564 -0.425777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102054 0.000000 3 H 1.102054 1.758068 0.000000 4 H 1.102054 1.758068 1.758068 0.000000 5 C 1.818442 2.466249 2.466249 2.466249 0.000000 6 H 2.466249 3.359625 2.862437 2.863393 1.102054 7 H 2.466249 2.862437 2.863393 3.359625 1.102054 8 H 2.466249 2.863393 3.359625 2.862437 1.102054 6 7 8 6 H 0.000000 7 H 1.758068 0.000000 8 H 1.758068 1.758068 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.909221 2 1 0 -0.506836 0.879423 1.338470 3 1 0 1.015021 -0.000778 1.338470 4 1 0 -0.508184 -0.878645 1.338470 5 6 0 0.000000 0.000000 -0.909221 6 1 0 0.508184 -0.878645 -1.338470 7 1 0 0.506836 0.879423 -1.338470 8 1 0 -1.015021 -0.000778 -1.338470 --------------------------------------------------------------------- Rotational constants (GHZ): 81.1205266 14.9571256 14.9571256 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.8744545166 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A2) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.1923372280 A.U. after 9 cycles Convg = 0.6552D-08 -V/T = 2.0063 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9867664091D-02 E2= -0.2808754059D-01 alpha-beta T2 = 0.7477360066D-01 E2= -0.2116632781D+00 beta-beta T2 = 0.9867664091D-02 E2= -0.2808754059D-01 ANorm= 0.1046187808D+01 E2 = -0.2678383593D+00 EUMP2 = -0.79460175587272D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 23 vectors were produced by pass 5. 5 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9867664091D-02 E2= -0.2808754059D-01 alpha-beta T2 = 0.7477360066D-01 E2= -0.2116632781D+00 beta-beta T2 = 0.9867664091D-02 E2= -0.2808754059D-01 ANorm= 0.1479532986D+01 E2= -0.2678383593D+00 EUMP2= -0.79460175587272D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024382510 0.042231709 -0.017241004 2 1 -0.005953308 0.010308269 -0.005962393 3 1 -0.007604932 0.010309844 -0.003622781 4 1 -0.005124309 0.011740982 -0.003625356 5 6 0.024382510 -0.042231709 0.017241004 6 1 0.005947801 -0.010311451 0.005962387 7 1 0.005127986 -0.011740978 0.003620166 8 1 0.007606762 -0.010306666 0.003627977 ------------------------------------------------------------------- Cartesian Forces: Max 0.042231709 RMS 0.016347868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014195086 RMS 0.009048951 Search for a local minimum. Step number 9 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34744 R2 -0.02808 0.34744 R3 -0.02808 -0.02808 0.34744 R4 -0.01890 -0.01890 -0.01890 0.03398 R5 -0.00882 0.00072 0.00071 -0.00574 0.05817 R6 0.00072 0.00071 -0.00882 -0.00574 -0.01343 R7 0.00071 -0.00882 0.00072 -0.00574 -0.01343 R8 -0.02681 0.02539 0.02539 -0.00574 0.00468 R9 0.02539 -0.02681 0.02539 -0.00574 -0.01031 R10 0.02539 0.02539 -0.02681 -0.00574 -0.01029 R11 0.00974 0.00468 0.00468 -0.01890 -0.02681 R12 0.00468 0.00468 0.00974 -0.01890 0.02539 R13 0.00468 0.00974 0.00468 -0.01890 0.02539 A1 0.04166 0.04166 0.02596 0.01806 -0.00161 A2 0.04166 0.02596 0.04166 0.01806 -0.00162 A3 0.02596 0.04166 0.04166 0.01806 -0.00089 A4 -0.00790 -0.00815 -0.00789 0.01806 -0.00510 A5 -0.00789 -0.00790 -0.00815 0.01806 -0.00510 A6 -0.00815 -0.00789 -0.00790 0.01806 -0.01306 R6 R7 R8 R9 R10 R6 0.05817 R7 -0.01343 0.05817 R8 -0.01031 -0.01029 0.05817 R9 -0.01029 0.00468 -0.01343 0.05817 R10 0.00468 -0.01031 -0.01343 -0.01343 0.05817 R11 0.02539 0.02539 -0.00882 0.00072 0.00071 R12 -0.02681 0.02539 0.00072 0.00071 -0.00882 R13 0.02539 -0.02681 0.00071 -0.00882 0.00072 A1 -0.00089 -0.00162 -0.00510 -0.00510 -0.01306 A2 -0.00161 -0.00089 -0.00510 -0.01306 -0.00510 A3 -0.00162 -0.00161 -0.01306 -0.00510 -0.00510 A4 -0.00510 -0.01306 -0.00161 -0.00089 -0.00162 A5 -0.01306 -0.00510 -0.00162 -0.00161 -0.00089 A6 -0.00510 -0.00510 -0.00089 -0.00162 -0.00161 R11 R12 R13 A1 A2 R11 0.34744 R12 -0.02808 0.34744 R13 -0.02808 -0.02808 0.34744 A1 -0.00790 -0.00815 -0.00789 0.14592 A2 -0.00789 -0.00790 -0.00815 -0.01252 0.14592 A3 -0.00815 -0.00789 -0.00790 -0.01252 -0.01252 A4 0.04166 0.04166 0.02596 0.00937 0.00967 A5 0.04166 0.02596 0.04166 0.00967 0.00937 A6 0.02596 0.04166 0.04166 0.00937 0.00937 A3 A4 A5 A6 A3 0.14592 A4 0.00937 0.14592 A5 0.00937 -0.01252 0.14592 A6 0.00967 -0.01252 -0.01252 0.14592 Maximum step size ( 0.849) exceeded in linear search. -- Step size scaled by 0.868 Quintic linear search produced a step of 1.00107. Iteration 1 RMS(Cart)= 0.06296622 RMS(Int)= 0.06700272 Iteration 2 RMS(Cart)= 0.03182299 RMS(Int)= 0.00510144 Iteration 3 RMS(Cart)= 0.00017303 RMS(Int)= 0.00509798 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00509798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08258 0.00375 -0.01317 0.00000 -0.01057 2.07201 R2 2.08258 0.00375 -0.01317 0.00000 -0.01057 2.07201 R3 2.08258 0.00375 -0.01317 0.00000 -0.01057 2.07201 R4 3.43636 -0.01373 -0.43741 0.00000 -0.41951 3.01685 R5 4.66054 -0.01420 -0.28342 0.00000 -0.28671 4.37382 R6 4.66054 -0.01420 -0.28342 0.00000 -0.28671 4.37382 R7 4.66054 -0.01420 -0.28342 0.00000 -0.28671 4.37382 R8 4.66054 -0.01420 -0.28342 0.00000 -0.28671 4.37382 R9 4.66054 -0.01420 -0.28342 0.00000 -0.28671 4.37382 R10 4.66054 -0.01420 -0.28342 0.00000 -0.28671 4.37382 R11 2.08258 0.00375 -0.01317 0.00000 -0.01057 2.07201 R12 2.08258 0.00375 -0.01317 0.00000 -0.01057 2.07201 R13 2.08258 0.00375 -0.01317 0.00000 -0.01057 2.07201 A1 1.84672 0.00351 -0.08724 0.00000 -0.09060 1.75612 A2 1.84672 0.00351 -0.08724 0.00000 -0.09060 1.75612 A3 1.84672 0.00351 -0.08724 0.00000 -0.09060 1.75612 A4 1.84672 0.00351 -0.08724 0.00000 -0.09060 1.75612 A5 1.84672 0.00351 -0.08724 0.00000 -0.09060 1.75612 A6 1.84672 0.00351 -0.08724 0.00000 -0.09060 1.75612 Item Value Threshold Converged? Maximum Force 0.014195 0.000450 NO RMS Force 0.009049 0.000300 NO Maximum Displacement 0.171263 0.001800 NO RMS Displacement 0.089812 0.001200 NO Predicted change in Energy=-2.147504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269538 0.466853 -0.190592 2 1 0 -0.195002 0.337231 0.895625 3 1 0 0.779553 0.337493 -0.481965 4 1 0 -0.681752 -0.506367 -0.482391 5 6 0 -1.022112 1.770348 -0.722741 6 1 0 -1.095464 1.900653 -1.808956 7 1 0 -0.610688 2.743566 -0.429826 8 1 0 -2.071596 1.899025 -0.432484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096460 0.000000 3 H 1.096460 1.687457 0.000000 4 H 1.096460 1.687457 1.687457 0.000000 5 C 1.596449 2.314528 2.314528 2.314528 0.000000 6 H 2.314528 3.251135 2.778501 2.779330 1.096460 7 H 2.314528 2.778501 2.779330 3.251135 1.096460 8 H 2.314528 2.779330 3.251135 2.778501 1.096460 6 7 8 6 H 0.000000 7 H 1.687457 0.000000 8 H 1.687457 1.687457 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.798224 2 1 0 -0.486535 0.844070 1.301269 3 1 0 0.974253 -0.000683 1.301269 4 1 0 -0.487718 -0.843387 1.301269 5 6 0 0.000000 0.000000 -0.798224 6 1 0 0.487718 -0.843387 -1.301269 7 1 0 0.486535 0.844070 -1.301269 8 1 0 -0.974253 -0.000683 -1.301269 --------------------------------------------------------------------- Rotational constants (GHZ): 88.0515067 17.7944213 17.7944213 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0506280191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (E) (E) (A1) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.2114173937 A.U. after 9 cycles Convg = 0.5157D-08 -V/T = 2.0032 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9697538085D-02 E2= -0.2861928067D-01 alpha-beta T2 = 0.7093649523D-01 E2= -0.2098387726D+00 beta-beta T2 = 0.9697538085D-02 E2= -0.2861928067D-01 ANorm= 0.1044189433D+01 E2 = -0.2670773339D+00 EUMP2 = -0.79478494727633D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 23 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 147 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9697538085D-02 E2= -0.2861928067D-01 alpha-beta T2 = 0.7093649523D-01 E2= -0.2098387726D+00 beta-beta T2 = 0.9697538085D-02 E2= -0.2861928067D-01 ANorm= 0.1476706857D+01 E2= -0.2670773339D+00 EUMP2= -0.79478494727633D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385332 0.002399463 -0.000979576 2 1 -0.009350915 0.016185862 0.002575883 3 1 -0.000685423 0.016191061 -0.009666263 4 1 -0.013673172 0.008689114 -0.009674740 5 6 0.001385332 -0.002399463 0.000979576 6 1 0.009356465 -0.016182655 -0.002575877 7 1 0.013669466 -0.008689117 0.009679972 8 1 0.000683577 -0.016194265 0.009661026 ------------------------------------------------------------------- Cartesian Forces: Max 0.016194265 RMS 0.009472798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020635574 RMS 0.013883588 Search for a local minimum. Step number 10 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35648 R2 -0.03922 0.35648 R3 -0.03922 -0.03922 0.35648 R4 -0.03006 -0.03006 -0.03006 0.04787 R5 -0.01410 -0.00261 -0.00261 0.00147 0.07672 R6 -0.00261 -0.00261 -0.01410 0.00147 -0.01835 R7 -0.00261 -0.01410 -0.00261 0.00147 -0.01835 R8 -0.03572 0.03401 0.03401 0.00147 0.00860 R9 0.03401 -0.03572 0.03401 0.00147 -0.01016 R10 0.03401 0.03401 -0.03572 0.00147 -0.01015 R11 0.01607 0.01071 0.01071 -0.03006 -0.03572 R12 0.01071 0.01071 0.01607 -0.03006 0.03401 R13 0.01071 0.01607 0.01071 -0.03006 0.03401 A1 0.04117 0.04117 0.02115 0.01784 -0.00014 A2 0.04117 0.02115 0.04117 0.01784 -0.00015 A3 0.02115 0.04117 0.04117 0.01784 0.00073 A4 -0.01050 -0.01120 -0.01049 0.01784 -0.00158 A5 -0.01049 -0.01050 -0.01120 0.01784 -0.00159 A6 -0.01120 -0.01049 -0.01050 0.01784 -0.00712 R6 R7 R8 R9 R10 R6 0.07672 R7 -0.01835 0.07672 R8 -0.01016 -0.01015 0.07672 R9 -0.01015 0.00860 -0.01835 0.07672 R10 0.00860 -0.01016 -0.01835 -0.01835 0.07672 R11 0.03401 0.03401 -0.01410 -0.00261 -0.00261 R12 -0.03572 0.03401 -0.00261 -0.00261 -0.01410 R13 0.03401 -0.03572 -0.00261 -0.01410 -0.00261 A1 0.00073 -0.00015 -0.00158 -0.00159 -0.00712 A2 -0.00014 0.00073 -0.00159 -0.00712 -0.00158 A3 -0.00015 -0.00014 -0.00712 -0.00158 -0.00159 A4 -0.00159 -0.00712 -0.00014 0.00073 -0.00015 A5 -0.00712 -0.00158 -0.00015 -0.00014 0.00073 A6 -0.00158 -0.00159 0.00073 -0.00015 -0.00014 R11 R12 R13 A1 A2 R11 0.35648 R12 -0.03922 0.35648 R13 -0.03922 -0.03922 0.35648 A1 -0.01050 -0.01120 -0.01049 0.16309 A2 -0.01049 -0.01050 -0.01120 -0.01266 0.16309 A3 -0.01120 -0.01049 -0.01050 -0.01266 -0.01266 A4 0.04117 0.04117 0.02115 0.00733 0.00755 A5 0.04117 0.02115 0.04117 0.00755 0.00733 A6 0.02115 0.04117 0.04117 0.00733 0.00733 A3 A4 A5 A6 A3 0.16309 A4 0.00733 0.16309 A5 0.00733 -0.01266 0.16309 A6 0.00755 -0.01266 -0.01266 0.16309 Eigenvalues --- 0.03159 0.06500 0.06500 0.07526 0.09131 Eigenvalues --- 0.09131 0.16681 0.17498 0.17498 0.17568 Eigenvalues --- 0.17568 0.33259 0.35327 0.40221 0.40221 Eigenvalues --- 0.42387 0.423871000.000001000.00000 RFO step: Lambda=-2.48168371D-02. Quintic linear search produced a step of 0.11703. Iteration 1 RMS(Cart)= 0.12398924 RMS(Int)= 0.00606310 Iteration 2 RMS(Cart)= 0.00467604 RMS(Int)= 0.00217789 Iteration 3 RMS(Cart)= 0.00001993 RMS(Int)= 0.00217784 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00217784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07201 0.00835 -0.00124 0.00378 0.00360 2.07560 R2 2.07201 0.00835 -0.00124 0.00378 0.00360 2.07560 R3 2.07201 0.00835 -0.00124 0.00378 0.00360 2.07560 R4 3.01685 0.00429 -0.04910 -0.04130 -0.08302 2.93383 R5 4.37382 -0.01057 -0.03355 -0.15491 -0.18985 4.18398 R6 4.37382 -0.01057 -0.03355 -0.15491 -0.18985 4.18398 R7 4.37382 -0.01057 -0.03355 -0.15491 -0.18985 4.18398 R8 4.37382 -0.01057 -0.03355 -0.15491 -0.18985 4.18398 R9 4.37382 -0.01057 -0.03355 -0.15491 -0.18985 4.18398 R10 4.37382 -0.01057 -0.03355 -0.15491 -0.18985 4.18398 R11 2.07201 0.00835 -0.00124 0.00378 0.00360 2.07560 R12 2.07201 0.00835 -0.00124 0.00378 0.00360 2.07560 R13 2.07201 0.00835 -0.00124 0.00378 0.00360 2.07560 A1 1.75612 0.02064 -0.01060 0.11800 0.10569 1.86181 A2 1.75612 0.02064 -0.01060 0.11800 0.10569 1.86181 A3 1.75612 0.02064 -0.01060 0.11800 0.10569 1.86181 A4 1.75612 0.02064 -0.01060 0.11800 0.10569 1.86181 A5 1.75612 0.02064 -0.01060 0.11800 0.10569 1.86181 A6 1.75612 0.02064 -0.01060 0.11800 0.10569 1.86181 Item Value Threshold Converged? Maximum Force 0.020636 0.000450 NO RMS Force 0.013884 0.000300 NO Maximum Displacement 0.194910 0.001800 NO RMS Displacement 0.127212 0.001200 NO Predicted change in Energy=-1.580164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279893 0.484788 -0.197913 2 1 0 -0.254556 0.440331 0.899256 3 1 0 0.763140 0.440618 -0.539282 4 1 0 -0.762825 -0.440590 -0.539750 5 6 0 -1.011757 1.752413 -0.715419 6 1 0 -1.035881 1.797570 -1.812587 7 1 0 -0.529634 2.677790 -0.372440 8 1 0 -2.055192 1.795883 -0.375194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098362 0.000000 3 H 1.098362 1.762128 0.000000 4 H 1.098362 1.762128 1.762128 0.000000 5 C 1.552518 2.214066 2.214066 2.214066 0.000000 6 H 2.214066 3.131559 2.588262 2.589215 1.098362 7 H 2.214066 2.588262 2.589215 3.131559 1.098362 8 H 2.214066 2.589215 3.131559 2.588262 1.098362 6 7 8 6 H 0.000000 7 H 1.762128 0.000000 8 H 1.762128 1.762128 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.776259 2 1 0 -0.508076 0.881414 1.190224 3 1 0 1.017365 -0.000700 1.190224 4 1 0 -0.509289 -0.880714 1.190224 5 6 0 0.000000 0.000000 -0.776259 6 1 0 0.509289 -0.880714 -1.190224 7 1 0 0.508076 0.881414 -1.190224 8 1 0 -1.017365 -0.000700 -1.190224 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7471224 19.3205596 19.3205596 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7545102248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.2273357298 A.U. after 8 cycles Convg = 0.7946D-08 -V/T = 2.0023 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9653953946D-02 E2= -0.2868087937D-01 alpha-beta T2 = 0.7002357449D-01 E2= -0.2091373975D+00 beta-beta T2 = 0.9653953946D-02 E2= -0.2868087937D-01 ANorm= 0.1043710440D+01 E2 = -0.2664991563D+00 EUMP2 = -0.79493834886121D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 6 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9653953946D-02 E2= -0.2868087937D-01 alpha-beta T2 = 0.7002357449D-01 E2= -0.2091373975D+00 beta-beta T2 = 0.9653953946D-02 E2= -0.2868087937D-01 ANorm= 0.1476029459D+01 E2= -0.2664991563D+00 EUMP2= -0.79493834886121D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002569425 0.004450371 -0.001816854 2 1 -0.001717964 0.002967191 -0.003133450 3 1 -0.003524475 0.002971393 -0.000568360 4 1 -0.000806214 0.004537981 -0.000575225 5 6 0.002569425 -0.004450371 0.001816854 6 1 0.001707643 -0.002973155 0.003133439 7 1 0.000813104 -0.004537974 0.000565497 8 1 0.003527906 -0.002965436 0.000578099 ------------------------------------------------------------------- Cartesian Forces: Max 0.004537981 RMS 0.002805220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003372781 RMS 0.002260885 Search for a local minimum. Step number 11 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.71D-01 RLast= 5.39D-01 DXMaxT set to 1.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35318 R2 -0.03003 0.35318 R3 -0.03003 -0.03003 0.35318 R4 -0.02775 -0.02775 -0.02775 0.06579 R5 -0.01173 -0.00123 -0.00123 0.00292 0.07512 R6 -0.00123 -0.00123 -0.01173 0.00292 -0.01481 R7 -0.00123 -0.01173 -0.00123 0.00292 -0.01481 R8 -0.03356 0.02661 0.02661 0.00292 0.01016 R9 0.02661 -0.03356 0.02661 0.00292 -0.00937 R10 0.02661 0.02661 -0.03356 0.00292 -0.00936 R11 0.01105 0.00764 0.00763 -0.02775 -0.03356 R12 0.00764 0.00763 0.01105 -0.02775 0.02661 R13 0.00763 0.01105 0.00764 -0.02775 0.02661 A1 0.04043 0.04044 0.02397 0.02791 0.00132 A2 0.04044 0.02397 0.04043 0.02791 0.00131 A3 0.02397 0.04043 0.04044 0.02791 0.00189 A4 -0.01052 -0.01119 -0.01052 0.02791 -0.00467 A5 -0.01052 -0.01052 -0.01119 0.02791 -0.00467 A6 -0.01119 -0.01052 -0.01052 0.02791 -0.00912 R6 R7 R8 R9 R10 R6 0.07512 R7 -0.01481 0.07512 R8 -0.00937 -0.00936 0.07512 R9 -0.00936 0.01016 -0.01481 0.07512 R10 0.01016 -0.00937 -0.01481 -0.01481 0.07512 R11 0.02661 0.02661 -0.01173 -0.00123 -0.00123 R12 -0.03356 0.02661 -0.00123 -0.00123 -0.01173 R13 0.02661 -0.03356 -0.00123 -0.01173 -0.00123 A1 0.00189 0.00131 -0.00467 -0.00467 -0.00912 A2 0.00132 0.00189 -0.00467 -0.00912 -0.00467 A3 0.00131 0.00132 -0.00912 -0.00467 -0.00467 A4 -0.00467 -0.00912 0.00132 0.00189 0.00131 A5 -0.00912 -0.00467 0.00131 0.00132 0.00189 A6 -0.00467 -0.00467 0.00189 0.00131 0.00132 R11 R12 R13 A1 A2 R11 0.35318 R12 -0.03003 0.35318 R13 -0.03003 -0.03003 0.35318 A1 -0.01052 -0.01119 -0.01052 0.14885 A2 -0.01052 -0.01052 -0.01119 -0.00446 0.14885 A3 -0.01119 -0.01052 -0.01052 -0.00446 -0.00446 A4 0.04043 0.04044 0.02397 0.01248 0.01182 A5 0.04044 0.02397 0.04043 0.01182 0.01247 A6 0.02397 0.04043 0.04044 0.01247 0.01248 A3 A4 A5 A6 A3 0.14885 A4 0.01247 0.14885 A5 0.01248 -0.00446 0.14885 A6 0.01182 -0.00446 -0.00446 0.14885 Eigenvalues --- 0.04177 0.06202 0.06202 0.07828 0.09148 Eigenvalues --- 0.09148 0.15267 0.15267 0.15363 0.15363 Eigenvalues --- 0.20194 0.34574 0.35512 0.38851 0.38851 Eigenvalues --- 0.40458 0.404581000.000001000.00000 RFO step: Lambda=-5.41493445D-04. Quintic linear search produced a step of 0.23294. Iteration 1 RMS(Cart)= 0.03534437 RMS(Int)= 0.00062709 Iteration 2 RMS(Cart)= 0.00018381 RMS(Int)= 0.00058359 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00058359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07560 -0.00073 0.00084 -0.01026 -0.00915 2.06646 R2 2.07560 -0.00073 0.00084 -0.01026 -0.00915 2.06646 R3 2.07560 -0.00073 0.00084 -0.01026 -0.00915 2.06646 R4 2.93383 -0.00031 -0.01934 -0.03301 -0.05039 2.88345 R5 4.18398 -0.00337 -0.04422 -0.02992 -0.07452 4.10946 R6 4.18398 -0.00337 -0.04422 -0.02992 -0.07452 4.10946 R7 4.18398 -0.00337 -0.04422 -0.02992 -0.07452 4.10946 R8 4.18398 -0.00337 -0.04422 -0.02992 -0.07452 4.10946 R9 4.18398 -0.00337 -0.04422 -0.02992 -0.07452 4.10946 R10 4.18398 -0.00337 -0.04422 -0.02992 -0.07452 4.10946 R11 2.07560 -0.00073 0.00084 -0.01026 -0.00915 2.06646 R12 2.07560 -0.00073 0.00084 -0.01026 -0.00915 2.06646 R13 2.07560 -0.00073 0.00084 -0.01026 -0.00915 2.06646 A1 1.86181 0.00207 0.02462 -0.00584 0.01831 1.88012 A2 1.86181 0.00207 0.02462 -0.00584 0.01831 1.88012 A3 1.86181 0.00207 0.02462 -0.00584 0.01831 1.88012 A4 1.86181 0.00207 0.02462 -0.00584 0.01831 1.88012 A5 1.86181 0.00207 0.02462 -0.00584 0.01831 1.88012 A6 1.86181 0.00207 0.02462 -0.00584 0.01831 1.88012 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.051354 0.001800 NO RMS Displacement 0.035488 0.001200 NO Predicted change in Energy=-9.358900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286177 0.495673 -0.202357 2 1 0 -0.270255 0.467490 0.890685 3 1 0 0.749835 0.467793 -0.551199 4 1 0 -0.779688 -0.415480 -0.551694 5 6 0 -1.005473 1.741528 -0.710975 6 1 0 -1.020207 1.770397 -1.804016 7 1 0 -0.512754 2.652680 -0.360519 8 1 0 -2.041880 1.768722 -0.363254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093521 0.000000 3 H 1.093521 1.766243 0.000000 4 H 1.093521 1.766243 1.766243 0.000000 5 C 1.525855 2.174634 2.174634 2.174634 0.000000 6 H 2.174634 3.085678 2.529698 2.530656 1.093521 7 H 2.174634 2.529698 2.530656 3.085678 1.093521 8 H 2.174634 2.530656 3.085678 2.529698 1.093521 6 7 8 6 H 0.000000 7 H 1.766243 0.000000 8 H 1.766243 1.766243 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.762927 2 1 0 -0.509276 0.883464 1.157791 3 1 0 1.019741 -0.000686 1.157791 4 1 0 -0.510464 -0.882778 1.157791 5 6 0 0.000000 0.000000 -0.762927 6 1 0 0.510464 -0.882778 -1.157791 7 1 0 0.509276 0.883464 -1.157791 8 1 0 -1.019741 -0.000686 -1.157791 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3713131 20.0394153 20.0394153 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2334497331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 21 21 NBsUse= 42 1.00D-06 NBFU= 21 21 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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= 1291845. SCF Done: E(RHF) = -79.2285002301 A.U. after 8 cycles Convg = 0.2008D-08 -V/T = 2.0012 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1066120 words. Actual scratch disk usage= 1066120 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9617618789D-02 E2= -0.2876558146D-01 alpha-beta T2 = 0.6931570583D-01 E2= -0.2087102093D+00 beta-beta T2 = 0.9617618789D-02 E2= -0.2876558146D-01 ANorm= 0.1043336448D+01 E2 = -0.2662413722D+00 EUMP2 = -0.79494741602286D+02 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1228894. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 6 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 150 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 WUsed= 1787044 WInt= 473478 WEnd= 4225024 Dk804= 323433. Dk1111= 0. Dk1112= 1058508. MaxDsk= 13421772800 LAFull= 176418 DskLim= 13421772800. NUsed= 5665924. 4903876. 4022758. 4052526. 3694125. 3455191. In DefCFB: NBatch= 1, ICI= 9, ICA= 33, LFMax= 17 Large arrays: LIAPS= 2095632, LIARS= 1309770 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9617618789D-02 E2= -0.2876558146D-01 alpha-beta T2 = 0.6931570583D-01 E2= -0.2087102093D+00 beta-beta T2 = 0.9617618789D-02 E2= -0.2876558146D-01 ANorm= 0.1475500555D+01 E2= -0.2662413722D+00 EUMP2= -0.79494741602286D+02 DoAtom=TTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078949 -0.000136744 0.000055826 2 1 0.000018922 -0.000043530 -0.000187050 3 1 -0.000166940 -0.000038152 0.000088972 4 1 0.000122720 0.000125498 0.000080190 5 6 -0.000078949 0.000136744 -0.000055826 6 1 -0.000028557 0.000037963 0.000187039 7 1 -0.000116288 -0.000125492 -0.000089271 8 1 0.000170143 0.000043713 -0.000079881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187050 RMS 0.000107924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194310 RMS 0.000120626 Search for a local minimum. Step number 12 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 9.69D-01 RLast= 1.96D-01 DXMaxT set to 1.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36210 R2 -0.02911 0.36210 R3 -0.02911 -0.02911 0.36210 R4 -0.02915 -0.02915 -0.02915 0.07521 R5 -0.01169 -0.00149 -0.00149 0.00429 0.07691 R6 -0.00149 -0.00149 -0.01169 0.00429 -0.01402 R7 -0.00149 -0.01169 -0.00149 0.00429 -0.01402 R8 -0.03356 0.02560 0.02560 0.00429 0.01086 R9 0.02560 -0.03356 0.02560 0.00429 -0.00907 R10 0.02560 0.02560 -0.03356 0.00429 -0.00906 R11 0.01053 0.00781 0.00781 -0.02915 -0.03356 R12 0.00781 0.00781 0.01053 -0.02915 0.02560 R13 0.00781 0.01053 0.00781 -0.02915 0.02560 A1 0.04079 0.04080 0.02424 0.03145 0.00177 A2 0.04080 0.02424 0.04079 0.03145 0.00177 A3 0.02424 0.04079 0.04080 0.03145 0.00239 A4 -0.01092 -0.01173 -0.01092 0.03145 -0.00522 A5 -0.01092 -0.01092 -0.01173 0.03145 -0.00523 A6 -0.01173 -0.01092 -0.01092 0.03145 -0.00850 R6 R7 R8 R9 R10 R6 0.07691 R7 -0.01402 0.07691 R8 -0.00907 -0.00906 0.07691 R9 -0.00906 0.01086 -0.01402 0.07691 R10 0.01086 -0.00907 -0.01402 -0.01402 0.07691 R11 0.02560 0.02560 -0.01169 -0.00149 -0.00149 R12 -0.03356 0.02560 -0.00149 -0.00149 -0.01169 R13 0.02560 -0.03356 -0.00149 -0.01169 -0.00149 A1 0.00239 0.00177 -0.00522 -0.00523 -0.00850 A2 0.00177 0.00239 -0.00523 -0.00850 -0.00522 A3 0.00177 0.00177 -0.00850 -0.00522 -0.00523 A4 -0.00523 -0.00850 0.00177 0.00239 0.00177 A5 -0.00850 -0.00522 0.00177 0.00177 0.00239 A6 -0.00522 -0.00523 0.00239 0.00177 0.00177 R11 R12 R13 A1 A2 R11 0.36210 R12 -0.02911 0.36210 R13 -0.02911 -0.02911 0.36210 A1 -0.01092 -0.01173 -0.01092 0.14722 A2 -0.01092 -0.01092 -0.01173 -0.00212 0.14722 A3 -0.01173 -0.01092 -0.01092 -0.00212 -0.00212 A4 0.04079 0.04080 0.02424 0.01389 0.01302 A5 0.04080 0.02424 0.04079 0.01302 0.01388 A6 0.02424 0.04079 0.04080 0.01388 0.01389 A3 A4 A5 A6 A3 0.14722 A4 0.01388 0.14722 A5 0.01389 -0.00212 0.14722 A6 0.01302 -0.00212 -0.00212 0.14722 Eigenvalues --- 0.04742 0.06318 0.06318 0.08048 0.09397 Eigenvalues --- 0.09397 0.14825 0.14825 0.14973 0.14973 Eigenvalues --- 0.21792 0.35559 0.36529 0.39678 0.39678 Eigenvalues --- 0.41102 0.411021000.000001000.00000 RFO step: Lambda=-7.50352375D-07. Quintic linear search produced a step of -0.00360. Iteration 1 RMS(Cart)= 0.00046959 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06646 -0.00019 0.00003 -0.00054 -0.00051 2.06595 R2 2.06646 -0.00019 0.00003 -0.00054 -0.00051 2.06595 R3 2.06646 -0.00019 0.00003 -0.00054 -0.00051 2.06595 R4 2.88345 0.00005 0.00018 0.00004 0.00022 2.88367 R5 4.10946 0.00001 0.00027 -0.00007 0.00020 4.10966 R6 4.10946 0.00001 0.00027 -0.00007 0.00020 4.10966 R7 4.10946 0.00001 0.00027 -0.00007 0.00020 4.10966 R8 4.10946 0.00001 0.00027 -0.00007 0.00020 4.10966 R9 4.10946 0.00001 0.00027 -0.00007 0.00020 4.10966 R10 4.10946 0.00001 0.00027 -0.00007 0.00020 4.10966 R11 2.06646 -0.00019 0.00003 -0.00054 -0.00051 2.06595 R12 2.06646 -0.00019 0.00003 -0.00054 -0.00051 2.06595 R13 2.06646 -0.00019 0.00003 -0.00054 -0.00051 2.06595 A1 1.88012 -0.00009 -0.00007 -0.00024 -0.00030 1.87982 A2 1.88012 -0.00009 -0.00007 -0.00024 -0.00030 1.87982 A3 1.88012 -0.00009 -0.00007 -0.00024 -0.00030 1.87982 A4 1.88012 -0.00009 -0.00007 -0.00024 -0.00030 1.87982 A5 1.88012 -0.00009 -0.00007 -0.00024 -0.00030 1.87982 A6 1.88012 -0.00009 -0.00007 -0.00024 -0.00030 1.87982 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-3.867929D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0935 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0935 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.5259 -DE/DX = 0.0001 ! ! R5 R(1,6) 2.1746 -DE/DX = 0.0 ! ! R6 R(1,7) 2.1746 -DE/DX = 0.0 ! ! R7 R(1,8) 2.1746 -DE/DX = 0.0 ! ! R8 R(2,5) 2.1746 -DE/DX = 0.0 ! ! R9 R(3,5) 2.1746 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1746 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0935 -DE/DX = -0.0002 ! ! R12 R(5,7) 1.0935 -DE/DX = -0.0002 ! ! R13 R(5,8) 1.0935 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 107.7231 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 107.7231 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 107.7231 -DE/DX = -0.0001 ! ! A4 A(6,5,7) 107.7231 -DE/DX = -0.0001 ! ! A5 A(6,5,8) 107.7231 -DE/DX = -0.0001 ! ! A6 A(7,5,8) 107.7231 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286177 0.495673 -0.202357 2 1 0 -0.270255 0.467490 0.890685 3 1 0 0.749835 0.467793 -0.551199 4 1 0 -0.779688 -0.415480 -0.551694 5 6 0 -1.005473 1.741528 -0.710975 6 1 0 -1.020207 1.770397 -1.804016 7 1 0 -0.512754 2.652680 -0.360519 8 1 0 -2.041880 1.768722 -0.363254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093521 0.000000 3 H 1.093521 1.766243 0.000000 4 H 1.093521 1.766243 1.766243 0.000000 5 C 1.525855 2.174634 2.174634 2.174634 0.000000 6 H 2.174634 3.085678 2.529698 2.530656 1.093521 7 H 2.174634 2.529698 2.530656 3.085678 1.093521 8 H 2.174634 2.530656 3.085678 2.529698 1.093521 6 7 8 6 H 0.000000 7 H 1.766243 0.000000 8 H 1.766243 1.766243 0.000000 Stoichiometry C2H6 Framework group D3[C3(C.C),X(H6)] Deg. of freedom 4 Full point group D3 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.762927 2 1 0 -0.509276 0.883464 1.157791 3 1 0 1.019741 -0.000686 1.157791 4 1 0 -0.510464 -0.882778 1.157791 5 6 0 0.000000 0.000000 -0.762927 6 1 0 0.510464 -0.882778 -1.157791 7 1 0 0.509276 0.883464 -1.157791 8 1 0 -1.019741 -0.000686 -1.157791 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3713131 20.0394153 20.0394153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A2) (A1) (A2) (E) (E) (A1) (E) (E) Virtual (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21328 -11.21268 -1.01737 -0.84005 -0.59623 Alpha occ. eigenvalues -- -0.59623 -0.50938 -0.48582 -0.48582 Alpha virt. eigenvalues -- 0.24165 0.30131 0.31513 0.31513 0.33758 Alpha virt. eigenvalues -- 0.33758 0.41279 0.70682 0.74166 0.74166 Alpha virt. eigenvalues -- 0.84965 0.84965 0.94306 1.15276 1.15276 Alpha virt. eigenvalues -- 1.20025 1.20119 1.20119 1.25402 1.27607 Alpha virt. eigenvalues -- 1.68644 1.80287 1.80287 2.25539 2.29270 Alpha virt. eigenvalues -- 2.29270 2.61242 2.61242 2.67132 2.67132 Alpha virt. eigenvalues -- 2.93973 4.57582 4.79393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078094 0.394098 0.394098 0.394098 0.326063 -0.037824 2 H 0.394098 0.546318 -0.029231 -0.029231 -0.037824 0.003953 3 H 0.394098 -0.029231 0.546318 -0.029231 -0.037824 -0.002880 4 H 0.394098 -0.029231 -0.029231 0.546318 -0.037824 -0.002861 5 C 0.326063 -0.037824 -0.037824 -0.037824 5.078094 0.394098 6 H -0.037824 0.003953 -0.002880 -0.002861 0.394098 0.546318 7 H -0.037824 -0.002880 -0.002861 0.003953 0.394098 -0.029231 8 H -0.037824 -0.002861 0.003953 -0.002880 0.394098 -0.029231 7 8 1 C -0.037824 -0.037824 2 H -0.002880 -0.002861 3 H -0.002861 0.003953 4 H 0.003953 -0.002880 5 C 0.394098 0.394098 6 H -0.029231 -0.029231 7 H 0.546318 -0.029231 8 H -0.029231 0.546318 Mulliken atomic charges: 1 1 C -0.472977 2 H 0.157659 3 H 0.157659 4 H 0.157659 5 C -0.472977 6 H 0.157659 7 H 0.157659 8 H 0.157659 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.072181 2 H -0.024060 3 H -0.024060 4 H -0.024060 5 C 0.072181 6 H -0.024060 7 H -0.024060 8 H -0.024060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.7776 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= -14.9497 YY= -14.9497 ZZ= -15.6064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2189 YY= 0.2189 ZZ= -0.4378 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0020 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0020 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9487 YYYY= -28.9487 ZZZZ= -93.5487 XXXY= 0.0000 XXXZ= 1.2548 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6496 XXZZ= -19.4070 YYZZ= -19.4070 XXYZ= 0.0000 YYXZ= -1.2548 ZZXY= 0.0000 N-N= 4.223344973314D+01 E-N=-2.681461538078D+02 KE= 7.913598716246D+01 Symmetry A KE= 4.079235121618D+01 Symmetry B KE= 3.834363594628D+01 Exact polarizability: 22.310 -0.422 22.797 0.172 -0.298 22.188 Approx polarizability: 18.795 0.000 18.795 0.000 0.000 17.540 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0007 0.0009 15.8912 15.8912 51.1208 Low frequencies --- 335.4802 850.5227 850.5227 Diagonal vibrational polarizability: 0.4093160 0.4093160 0.1481042 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 335.4802 850.5227 850.5227 Red. masses -- 1.0078 1.0564 1.0564 Frc consts -- 0.0668 0.4502 0.4502 IR Inten -- 0.0000 4.6364 4.6364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.04 0.02 0.00 2 1 -0.35 -0.20 0.00 0.13 0.16 -0.24 0.16 -0.07 0.45 3 1 0.00 0.41 0.00 0.08 0.19 -0.27 0.13 -0.11 -0.44 4 1 0.35 -0.20 0.00 0.08 0.13 0.51 0.19 -0.11 -0.01 5 6 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.04 0.02 0.00 6 1 -0.35 -0.20 0.00 0.13 0.16 -0.24 0.16 -0.07 0.45 7 1 0.35 -0.20 0.00 0.08 0.13 0.51 0.19 -0.11 -0.01 8 1 0.00 0.41 0.00 0.08 0.19 -0.27 0.13 -0.11 -0.43 4 5 6 A1 E E Frequencies -- 1050.1292 1271.4573 1271.4573 Red. masses -- 3.1133 1.4571 1.4571 Frc consts -- 2.0228 1.3878 1.3878 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.31 0.08 0.12 0.00 0.12 -0.08 0.00 2 1 0.01 -0.01 0.37 -0.17 -0.13 0.24 -0.13 -0.01 -0.45 3 1 -0.01 0.00 0.37 -0.03 -0.21 0.27 -0.05 0.13 0.43 4 1 0.01 0.01 0.37 -0.04 -0.05 -0.51 -0.21 0.12 0.02 5 6 0.00 0.00 -0.31 -0.08 -0.12 0.00 -0.12 0.08 0.00 6 1 -0.01 0.01 -0.37 0.17 0.13 -0.24 0.12 0.01 0.45 7 1 -0.01 -0.01 -0.37 0.04 0.05 0.51 0.21 -0.12 -0.02 8 1 0.01 0.00 -0.37 0.03 0.20 -0.27 0.05 -0.13 -0.43 7 8 9 A2 A1 E Frequencies -- 1464.8434 1492.0751 1568.7526 Red. masses -- 1.1983 1.2766 1.0220 Frc consts -- 1.5150 1.6745 1.4818 IR Inten -- 1.7784 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.01 -0.02 0.00 2 1 -0.08 0.14 -0.37 0.09 -0.15 0.36 0.40 0.17 0.13 3 1 0.17 0.00 -0.37 -0.17 0.00 0.36 -0.06 0.42 0.15 4 1 -0.08 -0.14 -0.37 0.09 0.15 0.36 -0.05 -0.11 -0.28 5 6 0.00 0.00 0.09 0.00 0.00 0.11 0.01 0.02 0.00 6 1 -0.08 0.14 -0.37 -0.09 0.15 -0.36 -0.40 -0.17 -0.13 7 1 -0.08 -0.14 -0.37 -0.09 -0.15 -0.36 0.04 0.11 0.28 8 1 0.17 0.00 -0.37 0.17 0.00 -0.36 0.06 -0.42 -0.15 10 11 12 E E E Frequencies -- 1568.7526 1572.9535 1572.9535 Red. masses -- 1.0220 1.0628 1.0628 Frc consts -- 1.4818 1.5493 1.5493 IR Inten -- 0.0000 8.5849 8.5849 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.03 -0.04 0.00 -0.04 0.03 0.00 2 1 -0.15 -0.21 0.24 0.44 0.20 0.09 0.12 0.20 -0.20 3 1 0.10 0.26 -0.24 -0.07 0.41 0.13 -0.10 -0.31 0.18 4 1 -0.43 0.24 -0.01 -0.01 -0.14 -0.22 0.45 -0.24 0.03 5 6 -0.02 0.01 0.00 -0.03 -0.04 0.00 -0.04 0.03 0.00 6 1 0.15 0.21 -0.24 0.44 0.20 0.09 0.12 0.20 -0.20 7 1 0.43 -0.24 0.01 0.00 -0.14 -0.22 0.45 -0.24 0.03 8 1 -0.10 -0.26 0.24 -0.07 0.41 0.13 -0.10 -0.31 0.18 13 14 15 A1 A2 E Frequencies -- 3109.2241 3110.4592 3185.7566 Red. masses -- 1.0381 1.0341 1.1032 Frc consts -- 5.9131 5.8945 6.5968 IR Inten -- 0.0000 45.2271 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.07 -0.01 0.00 2 1 -0.19 0.33 0.14 0.19 -0.33 -0.14 0.08 -0.17 -0.07 3 1 0.38 0.00 0.14 -0.38 0.00 -0.14 0.53 0.00 0.20 4 1 -0.19 -0.33 0.14 0.19 0.33 -0.14 0.16 0.30 -0.13 5 6 0.00 0.00 0.04 0.00 0.00 0.03 0.07 0.01 0.00 6 1 0.19 -0.33 -0.14 0.19 -0.33 -0.14 -0.08 0.17 0.07 7 1 0.19 0.33 -0.14 0.19 0.33 -0.14 -0.16 -0.30 0.13 8 1 -0.38 0.00 -0.14 -0.38 0.00 -0.14 -0.53 0.00 -0.20 16 17 18 E E E Frequencies -- 3185.7566 3205.5481 3205.5481 Red. masses -- 1.1032 1.1035 1.1035 Frc consts -- 6.5968 6.6806 6.6806 IR Inten -- 0.0000 54.7760 54.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.06 0.01 0.00 -0.01 0.06 0.00 2 1 -0.26 0.43 0.19 -0.07 0.15 0.06 0.26 -0.44 -0.20 3 1 -0.09 -0.01 -0.03 -0.52 0.00 -0.20 0.11 0.01 0.04 4 1 0.22 0.36 -0.16 -0.17 -0.32 0.14 -0.21 -0.34 0.15 5 6 -0.01 0.07 0.00 0.06 0.01 0.00 -0.01 0.06 0.00 6 1 0.26 -0.43 -0.19 -0.07 0.15 0.06 0.26 -0.44 -0.20 7 1 -0.22 -0.36 0.16 -0.17 -0.32 0.14 -0.21 -0.34 0.15 8 1 0.09 0.01 0.03 -0.52 0.00 -0.20 0.11 0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 22.45504 90.05957 90.05957 X 0.00000 0.93826 0.34593 Y 0.00000 -0.34593 0.93826 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.85721 0.96174 0.96174 Rotational constants (GHZ): 80.37131 20.03942 20.03942 Zero-point vibrational energy 202600.7 (Joules/Mol) 48.42273 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 482.68 1223.71 1223.71 1510.90 1829.34 (Kelvin) 1829.34 2107.58 2146.76 2257.08 2257.08 2263.13 2263.13 4473.47 4475.25 4583.59 4583.59 4612.06 4612.06 Zero-point correction= 0.077167 (Hartree/Particle) Thermal correction to Energy= 0.080588 Thermal correction to Enthalpy= 0.081532 Thermal correction to Gibbs Free Energy= 0.055788 Sum of electronic and zero-point Energies= -79.417575 Sum of electronic and thermal Energies= -79.414154 Sum of electronic and thermal Enthalpies= -79.413210 Sum of electronic and thermal Free Energies= -79.438954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.569 9.755 54.183 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.277 Vibrational 48.792 3.793 1.772 Vibration 1 0.717 1.605 1.234 Q Log10(Q) Ln(Q) Total Bot 0.218533D-25 -25.660483 -59.085447 Total V=0 0.681685D+10 9.833584 22.642663 Vib (Bot) 0.419256D-35 -35.377521 -81.459753 Vib (Bot) 1 0.555064D+00 -0.255657 -0.588672 Vib (V=0) 0.130781D+01 0.116546 0.268357 Vib (V=0) 1 0.124706D+01 0.095887 0.220787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.805160D+03 2.905882 6.691040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078949 -0.000136744 0.000055826 2 1 0.000018922 -0.000043530 -0.000187050 3 1 -0.000166940 -0.000038152 0.000088972 4 1 0.000122720 0.000125498 0.000080190 5 6 -0.000078949 0.000136744 -0.000055826 6 1 -0.000028557 0.000037963 0.000187039 7 1 -0.000116288 -0.000125492 -0.000089271 8 1 0.000170143 0.000043713 -0.000079881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187050 RMS 0.000107924 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 C,1,B4,4,A3,3,D2,0 H,5,B5,1,A4,4,D3,0 H,5,B6,1,A5,4,D4,0 H,5,B7,1,A6,4,D5,0 Variables: B1=1.09352148 B2=1.09352148 B3=1.09352148 B4=1.52585497 B5=1.09352148 B6=1.09352148 B7=1.09352148 A1=107.7230761 A2=107.7230761 A3=111.16739526 A4=111.16739526 A5=111.16739526 A6=111.16739526 D1=115.95355258 D2=122.02322371 D3=-60.07707634 D4=179.92292366 D5=59.92292366 1\1\GINC-CLARK\Freq\RMP2-FC\6-31G(d)\C2H6\RGLASER\25-Aug-2006\0\\# opt =calcall mp2/6-31g(d) geom=connectivity\\Ethane\\0,1\C,-0.2861769834,0 .4956725885,-0.202357237\H,-0.270255172,0.4674895019,0.8906850521\H,0. 7498351673,0.4677932842,-0.5511993277\H,-0.7796884565,-0.4154802845,-0 .5516939003\C,-1.0054725003,1.7415278626,-0.7109749524\H,-1.0202065274 ,1.7703972294,-1.8040159874\H,-0.512753918,2.6526799669,-0.3605188529\ H,-2.0418795447,1.7687216554,-0.3632535519\\Version=IA64L-G03RevD.01\S tate=1-A1\HF=-79.2285002\MP2=-79.4947416\RMSD=2.008e-09\RMSF=1.079e-04 \ZeroPoint=0.0771665\Thermal=0.0805876\Dipole=0.,0.,0.\DipoleDeriv=0.0 768408,0.0161207,-0.0066465,0.0161664,0.0581999,0.0113829,-0.0065346,0 .0114475,0.0815011,0.053972,0.0194626,-0.0051964,0.0194405,0.0314819,0 .0091484,-0.018907,0.0329043,-0.1576346,-0.141783,0.037433,0.0501597,0 .0150471,0.031504,0.0153367,0.0638776,0.0073987,0.0380984,0.0109701,-0 .0730374,-0.0383686,-0.0506328,-0.1211859,-0.0358979,-0.0383842,-0.051 7205,0.0380351,0.0768408,0.0161664,-0.0065346,0.0161207,0.0582,0.01144 75,-0.0066465,0.0113829,0.0815011,0.0539629,0.0194204,-0.0049777,0.019 4926,0.0314907,0.0092749,-0.0187109,0.0330176,-0.1576342,0.0111084,-0. 0729058,-0.0384481,-0.050545,-0.1211857,-0.0360218,-0.0384018,-0.05190 62,0.0378966,-0.1419121,0.0373402,0.0500122,0.0149106,0.0314951,0.0153 294,0.0637074,0.0074759,0.0382364\Polar=22.3099605,-0.421544,22.796716 6,0.1720944,-0.298076,22.1882706\PG=D03 [C3(C1.C1),X(H6)]\NImag=0\\0.5 8932035,0.03607178,0.54766832,-0.01472623,0.02550655,0.59973343,-0.053 70266,-0.00135802,-0.00120522,0.05222268,-0.00135857,-0.05212835,0.002 23041,-0.00201583,0.05456295,-0.00163559,0.00298794,-0.32960879,0.0029 6782,-0.00531183,0.35523486,-0.29992586,0.00229005,0.08528489,0.002153 14,-0.00030968,-0.00136633,0.32352652,0.00158174,-0.05213276,-0.002002 33,-0.00002831,-0.00083673,-0.00031928,-0.00560076,0.05455349,0.085725 74,-0.00225334,-0.08338118,0.03411774,0.00008795,-0.00940949,-0.092800 91,-0.00016372,0.08394047,-0.11231932,-0.10661818,-0.04094142,-0.00022 878,0.00136347,0.00096403,-0.01347358,-0.02736528,-0.01245470,0.116861 26,-0.10590380,-0.23965428,-0.07496128,0.00107334,0.00156008,0.0010272 0,0.00132157,0.00155200,0.00066709,0.11358380,0.26113384,-0.04093837,- 0.07545999,-0.08346619,-0.01712529,-0.02950240,-0.00942438,0.00564000, 0.01110789,0.00382850,0.04657220,0.08040554,0.08402538,-0.11910072,0.0 5272104,-0.02150814,0.00000142,0.00031695,0.00017734,-0.01343645,0.029 78907,-0.01343267,0.00916324,-0.01321269,0.00635145,0.58932035,0.05271 046,-0.17997152,0.03728307,0.00033424,-0.00040364,-0.00029741,-0.00017 516,-0.00038179,0.00041145,0.01673931,-0.02299598,0.01182954,0.0360717 8,0.54766832,-0.02153404,0.03726811,-0.10388292,-0.01816885,0.03147758 ,-0.00874697,0.00491219,-0.01016417,0.00466905,0.00636514,-0.00936269, 0.00468356,-0.01472623,0.02550655,0.59973343,0.00000768,0.00034689,-0. 01818218,-0.00104603,0.00352878,-0.00120375,0.00028638,-0.00094105,-0. 00015485,0.00031385,-0.00058501,0.00076720,-0.05369226,-0.00136592,-0. 00089484,0.05222562,0.00029709,-0.00040989,0.03146985,0.00352290,-0.00 511630,0.00207928,-0.00056750,0.00120062,-0.00079747,-0.00095987,0.001 16136,-0.00026654,-0.00136378,-0.05213939,0.00240974,-0.00201692,0.054 56070,0.00018323,-0.00029400,-0.00874697,-0.00120034,0.00208126,0.0010 8610,-0.00027338,-0.00027019,0.00043592,0.00036709,0.00010270,0.000432 74,-0.00133617,0.00316093,-0.32960814,0.00263813,-0.00550233,0.3552341 6,0.00915534,0.01672901,0.00637479,0.00031804,-0.00096026,0.00036955,0 .00077516,-0.00057076,0.00060494,-0.00109746,0.00382236,-0.00147455,-0 .11213732,-0.10644429,-0.04100276,-0.00021163,0.00139551,0.00097485,0. 11665184,-0.01320165,-0.02299598,-0.00937828,-0.00058765,0.00116731,0. 00010164,-0.00009768,0.00116221,-0.00058447,0.00382618,-0.00392518,0.0 0270264,-0.10573677,-0.23965395,-0.07519690,0.00108233,0.00157964,0.00 103602,0.11340494,0.26113349,0.00634737,0.01184406,0.00469146,0.000767 50,-0.00026499,0.00043758,0.00020541,-0.00081581,-0.00002942,-0.001477 08,0.00270803,-0.00005359,-0.04100483,-0.07570531,-0.08364852,-0.01710 038,-0.02950170,-0.00946109,0.04664575,0.08065786,0.08423515,-0.013434 81,-0.00018257,0.00490351,0.00028218,-0.00056486,-0.00027307,0.0000946 9,0.00313535,-0.00160529,0.00078078,-0.00009957,0.00020736,-0.30011825 ,0.00212957,0.08504938,0.00211639,-0.00030744,-0.00135340,-0.01345397, 0.00131031,0.00561627,0.32373300,0.02980294,-0.00037554,-0.01014799,-0 .00094066,0.00119468,-0.00026753,0.00313916,-0.00511705,0.00263251,-0. 00056943,0.00116816,-0.00081669,0.00141440,-0.05212205,-0.00193822,-0. 00004910,-0.00083675,-0.00031439,-0.02737652,0.00153246,0.01107785,-0. 00542079,0.05455609,-0.01342210,0.00040067,0.00466116,-0.00015335,-0.0 0079798,0.00043109,-0.00160188,0.00262762,-0.00005386,0.00060473,-0.00 058660,-0.00002602,0.08547926,-0.00218881,-0.08319949,0.03413065,0.000 10916,-0.00937272,-0.01249255,0.00066149,0.00382843,-0.09254476,-0.000 22554,0.08373140\\-0.00007895,0.00013674,-0.00005583,-0.00001892,0.000 04353,0.00018705,0.00016694,0.00003815,-0.00008897,-0.00012272,-0.0001 2550,-0.00008019,0.00007895,-0.00013674,0.00005583,0.00002856,-0.00003 796,-0.00018704,0.00011629,0.00012549,0.00008927,-0.00017014,-0.000043 71,0.00007988\\\@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 2 minutes 5.9 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Aug 25 10:28:45 2006.