Entering Link 1 = C:\G09W\l1.exe PID= 2192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\pi_test1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.50812 -1.98376 0. H -0.97496 -2.91146 0. H -2.57812 -1.98376 0. C -0.83285 -0.80878 0. H -1.36601 0.11892 0. H 0.23715 -0.80878 0. C -1.5095 -2.08277 1.04098 H -0.97634 -3.01047 1.04098 H -2.5795 -2.08277 1.04098 C -0.83423 -0.90779 1.04098 H -1.36739 0.01991 1.04098 H 0.23577 -0.90779 1.04098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,7) 1.0457 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,10) 1.0457 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(2,1,7) 85.329 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A5 A(3,1,7) 89.9242 estimate D2E/DX2 ! ! A6 A(4,1,7) 94.7468 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A9 A(1,4,10) 85.2532 estimate D2E/DX2 ! ! A10 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A11 A(5,4,10) 94.671 estimate D2E/DX2 ! ! A12 A(6,4,10) 90.0758 estimate D2E/DX2 ! ! A13 A(1,7,8) 94.671 estimate D2E/DX2 ! ! A14 A(1,7,9) 90.0758 estimate D2E/DX2 ! ! A15 A(1,7,10) 85.2532 estimate D2E/DX2 ! ! A16 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A17 A(8,7,10) 120.2269 estimate D2E/DX2 ! ! A18 A(9,7,10) 119.8865 estimate D2E/DX2 ! ! A19 A(4,10,7) 94.7468 estimate D2E/DX2 ! ! A20 A(4,10,11) 85.329 estimate D2E/DX2 ! ! A21 A(4,10,12) 89.9242 estimate D2E/DX2 ! ! A22 A(7,10,11) 120.2269 estimate D2E/DX2 ! ! A23 A(7,10,12) 119.8865 estimate D2E/DX2 ! ! A24 A(11,10,12) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,10) -87.3525 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,10) 92.6475 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -92.6475 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 87.3525 estimate D2E/DX2 ! ! D9 D(7,1,4,10) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -120.0035 estimate D2E/DX2 ! ! D12 D(2,1,7,10) 120.0038 estimate D2E/DX2 ! ! D13 D(3,1,7,8) 120.0035 estimate D2E/DX2 ! ! D14 D(3,1,7,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,1,7,10) -119.9927 estimate D2E/DX2 ! ! D16 D(4,1,7,8) -120.0038 estimate D2E/DX2 ! ! D17 D(4,1,7,9) 119.9927 estimate D2E/DX2 ! ! D18 D(4,1,7,10) 0.0 estimate D2E/DX2 ! ! D19 D(1,4,10,7) 0.0 estimate D2E/DX2 ! ! D20 D(1,4,10,11) -120.0038 estimate D2E/DX2 ! ! D21 D(1,4,10,12) 119.9927 estimate D2E/DX2 ! ! D22 D(5,4,10,7) 120.0038 estimate D2E/DX2 ! ! D23 D(5,4,10,11) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,10,12) -120.0035 estimate D2E/DX2 ! ! D25 D(6,4,10,7) -119.9927 estimate D2E/DX2 ! ! D26 D(6,4,10,11) 120.0035 estimate D2E/DX2 ! ! D27 D(6,4,10,12) 0.0 estimate D2E/DX2 ! ! D28 D(1,7,10,4) 0.0 estimate D2E/DX2 ! ! D29 D(1,7,10,11) 87.3525 estimate D2E/DX2 ! ! D30 D(1,7,10,12) -92.6475 estimate D2E/DX2 ! ! D31 D(8,7,10,4) 92.6475 estimate D2E/DX2 ! ! D32 D(8,7,10,11) 180.0 estimate D2E/DX2 ! ! D33 D(8,7,10,12) 0.0 estimate D2E/DX2 ! ! D34 D(9,7,10,4) -87.3525 estimate D2E/DX2 ! ! D35 D(9,7,10,11) 0.0 estimate D2E/DX2 ! ! D36 D(9,7,10,12) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508121 -1.983759 0.000000 2 1 0 -0.974957 -2.911464 0.000000 3 1 0 -2.578121 -1.983759 0.000000 4 6 0 -0.832846 -0.808781 0.000000 5 1 0 -1.366010 0.118924 0.000000 6 1 0 0.237154 -0.808781 0.000000 7 6 0 -1.509504 -2.082769 1.040976 8 1 0 -0.976340 -3.010474 1.040976 9 1 0 -2.579504 -2.082769 1.040976 10 6 0 -0.834230 -0.907792 1.040976 11 1 0 -1.367393 0.019913 1.040976 12 1 0 0.235770 -0.907792 1.040976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 7 C 1.045675 1.433913 1.495117 1.778915 2.439605 8 H 1.555816 1.045675 2.168750 2.439605 3.320934 9 H 1.497096 2.084451 1.045675 2.399476 2.720964 10 C 1.641787 2.262330 2.298367 1.045675 1.555816 11 H 2.262330 3.135380 2.562068 1.433913 1.045675 12 H 2.298367 2.562068 3.187369 1.495117 2.168750 6 7 8 9 10 6 H 0.000000 7 C 2.399476 0.000000 8 H 2.720964 1.070000 0.000000 9 H 3.261937 1.070000 1.852234 0.000000 10 C 1.497096 1.355200 2.107479 2.103938 0.000000 11 H 2.084451 2.107479 3.055514 2.427032 1.070000 12 H 1.045675 2.103938 2.427032 3.050630 1.070000 11 12 11 H 0.000000 12 H 1.852234 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336946 -0.537984 -0.520488 2 1 0 0.196218 -1.465688 -0.520488 3 1 0 -1.406946 -0.537984 -0.520488 4 6 0 0.338329 0.636994 -0.520488 5 1 0 -0.194835 1.564699 -0.520488 6 1 0 1.408329 0.636994 -0.520488 7 6 0 -0.338329 -0.636994 0.520488 8 1 0 0.194835 -1.564699 0.520488 9 1 0 -1.408329 -0.636994 0.520488 10 6 0 0.336946 0.537984 0.520488 11 1 0 -0.196218 1.465688 0.520488 12 1 0 1.406946 0.537984 0.520488 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9189214 12.3293731 10.2585383 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 157.6697082024 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -153.719540012 A.U. after 13 cycles Convg = 0.2999D-08 -V/T = 1.9543 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.13813 -11.13789 -11.12720 -11.12672 -1.50003 Alpha occ. eigenvalues -- -1.22143 -0.93849 -0.87013 -0.81389 -0.79476 Alpha occ. eigenvalues -- -0.60250 -0.56814 -0.49480 -0.42760 -0.33595 Alpha occ. eigenvalues -- -0.29336 Alpha virt. eigenvalues -- 0.15374 0.16615 0.25820 0.29670 0.35741 Alpha virt. eigenvalues -- 0.44437 0.47390 0.48606 0.49039 0.58204 Alpha virt. eigenvalues -- 0.62218 0.65927 0.67522 0.69678 0.77592 Alpha virt. eigenvalues -- 0.83332 0.97610 0.98452 1.10911 1.12166 Alpha virt. eigenvalues -- 1.19216 1.20987 1.33568 1.35037 1.38659 Alpha virt. eigenvalues -- 1.45752 1.49400 1.51557 1.58261 1.85373 Alpha virt. eigenvalues -- 1.89602 1.94295 2.18129 2.41664 2.91794 Alpha virt. eigenvalues -- 2.94935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.893267 0.560824 0.585545 0.094045 -0.091449 -0.069821 2 H 0.560824 0.692330 0.011655 -0.061651 0.002945 -0.005935 3 H 0.585545 0.011655 0.717700 -0.080038 -0.003252 0.002916 4 C 0.094045 -0.061651 -0.080038 7.608819 0.655835 0.625079 5 H -0.091449 0.002945 -0.003252 0.655835 0.750338 -0.026413 6 H -0.069821 -0.005935 0.002916 0.625079 -0.026413 0.739177 7 C -1.670653 -0.332054 -0.330316 -0.333140 0.067336 0.076249 8 H -0.333831 -0.191892 0.020489 0.067336 -0.002776 0.002884 9 H -0.345454 0.029028 -0.189221 0.076249 0.002884 -0.003131 10 C -0.428594 0.097413 0.091556 -1.670653 -0.333831 -0.345454 11 H 0.097413 -0.003219 -0.005496 -0.332054 -0.191892 0.029028 12 H 0.091556 -0.005496 -0.003420 -0.330316 0.020489 -0.189221 7 8 9 10 11 12 1 C -1.670653 -0.333831 -0.345454 -0.428594 0.097413 0.091556 2 H -0.332054 -0.191892 0.029028 0.097413 -0.003219 -0.005496 3 H -0.330316 0.020489 -0.189221 0.091556 -0.005496 -0.003420 4 C -0.333140 0.067336 0.076249 -1.670653 -0.332054 -0.330316 5 H 0.067336 -0.002776 0.002884 -0.333831 -0.191892 0.020489 6 H 0.076249 0.002884 -0.003131 -0.345454 0.029028 -0.189221 7 C 7.608819 0.655835 0.625079 0.094045 -0.061651 -0.080038 8 H 0.655835 0.750338 -0.026413 -0.091449 0.002945 -0.003252 9 H 0.625079 -0.026413 0.739177 -0.069821 -0.005935 0.002916 10 C 0.094045 -0.091449 -0.069821 7.893267 0.560824 0.585545 11 H -0.061651 0.002945 -0.005935 0.560824 0.692330 0.011655 12 H -0.080038 -0.003252 0.002916 0.585545 0.011655 0.717700 Mulliken atomic charges: 1 1 C -0.382848 2 H 0.206051 3 H 0.181881 4 C -0.319512 5 H 0.149785 6 H 0.164643 7 C -0.319512 8 H 0.149785 9 H 0.164643 10 C -0.382848 11 H 0.206051 12 H 0.181881 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005084 4 C -0.005084 7 C -0.005084 10 C 0.005084 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 199.4266 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= -24.3904 YY= -25.2774 ZZ= -34.0796 XY= -0.9763 XZ= -0.0451 YZ= 0.3437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5254 YY= 2.6384 ZZ= -6.1637 XY= -0.9763 XZ= -0.0451 YZ= 0.3437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.5248 YYYY= -110.0982 ZZZZ= -82.1566 XXXY= -15.8994 XXXZ= 0.1970 YYYX= -21.0942 YYYZ= 4.0516 ZZZX= -0.0488 ZZZY= 1.1194 XXYY= -31.7326 XXZZ= -32.0900 YYZZ= -41.6285 XXYZ= 1.1749 YYXZ= -0.0680 ZZXY= -8.3999 N-N= 1.576697082024D+02 E-N=-6.770849332658D+02 KE= 1.610884991110D+02 Symmetry AG KE= 7.972279228429D+01 Symmetry AU KE= 8.136570682675D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.088046168 -0.050717928 -1.225992895 2 1 -0.000504461 0.003928455 -0.212147300 3 1 -0.003023214 0.010170816 -0.204694301 4 6 0.065792631 0.200376047 -1.188481587 5 1 0.008700800 0.018789265 -0.193661238 6 1 0.004909415 0.028900706 -0.205036610 7 6 -0.065792631 -0.200376047 1.188481587 8 1 -0.008700800 -0.018789265 0.193661238 9 1 -0.004909415 -0.028900706 0.205036610 10 6 0.088046168 0.050717928 1.225992895 11 1 0.000504461 -0.003928455 0.212147300 12 1 0.003023214 -0.010170816 0.204694301 ------------------------------------------------------------------- Cartesian Forces: Max 1.225992895 RMS 0.417546938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.617752151 RMS 0.278125568 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.03403 0.04417 0.04854 0.05237 0.05321 Eigenvalues --- 0.05335 0.07342 0.08331 0.08331 0.08331 Eigenvalues --- 0.09912 0.11375 0.11384 0.11408 0.11412 Eigenvalues --- 0.11461 0.11462 0.22114 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40413 0.53930 1.77874 2.45109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52167112D+00 EMin= 3.40272955D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.05120635 RMS(Int)= 0.00033360 Iteration 2 RMS(Cart)= 0.00029699 RMS(Int)= 0.00021085 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021085 ClnCor: largest displacement from symmetrization is 9.25D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00366 0.00000 -0.00086 -0.00086 2.02115 R2 2.02201 0.00302 0.00000 0.00071 0.00071 2.02272 R3 2.56096 0.16601 0.00000 0.03575 0.03575 2.59670 R4 1.97604 1.61775 0.00000 0.18071 0.18071 2.15675 R5 2.02201 0.01196 0.00000 0.00280 0.00280 2.02481 R6 2.02201 0.00491 0.00000 0.00115 0.00115 2.02316 R7 1.97604 1.61775 0.00000 0.18071 0.18071 2.15675 R8 2.02201 0.01196 0.00000 0.00280 0.00280 2.02481 R9 2.02201 0.00491 0.00000 0.00115 0.00115 2.02316 R10 2.56096 0.16601 0.00000 0.03575 0.03575 2.59670 R11 2.02201 -0.00366 0.00000 -0.00086 -0.00086 2.02115 R12 2.02201 0.00302 0.00000 0.00071 0.00071 2.02272 A1 2.09241 0.00850 0.00000 0.00227 0.00144 2.09386 A2 2.09836 -0.00277 0.00000 -0.00070 -0.00090 2.09745 A3 1.48927 0.09997 0.00000 0.02776 0.02777 1.51704 A4 2.09241 -0.00573 0.00000 -0.00157 -0.00175 2.09066 A5 1.56947 0.09290 0.00000 0.02581 0.02583 1.59530 A6 1.65364 -0.03043 0.00000 -0.00775 -0.00774 1.64590 A7 2.09836 0.00479 0.00000 0.00130 0.00095 2.09931 A8 2.09241 0.01401 0.00000 0.00380 0.00341 2.09583 A9 1.48795 0.03043 0.00000 0.00775 0.00774 1.49569 A10 2.09241 -0.01880 0.00000 -0.00510 -0.00564 2.08677 A11 1.65232 0.06404 0.00000 0.01844 0.01842 1.67074 A12 1.57212 0.07407 0.00000 0.02121 0.02114 1.59326 A13 1.65232 0.06404 0.00000 0.01844 0.01842 1.67074 A14 1.57212 0.07407 0.00000 0.02121 0.02114 1.59326 A15 1.48795 0.03043 0.00000 0.00775 0.00774 1.49569 A16 2.09241 -0.01880 0.00000 -0.00510 -0.00564 2.08677 A17 2.09836 0.00479 0.00000 0.00130 0.00095 2.09931 A18 2.09241 0.01401 0.00000 0.00380 0.00341 2.09583 A19 1.65364 -0.03043 0.00000 -0.00775 -0.00774 1.64590 A20 1.48927 0.09997 0.00000 0.02776 0.02777 1.51704 A21 1.56947 0.09290 0.00000 0.02581 0.02583 1.59530 A22 2.09836 -0.00277 0.00000 -0.00070 -0.00090 2.09745 A23 2.09241 -0.00573 0.00000 -0.00157 -0.00175 2.09066 A24 2.09241 0.00850 0.00000 0.00227 0.00144 2.09386 D1 3.14159 -0.18962 0.00000 -0.05342 -0.05342 3.08818 D2 0.00000 0.00386 0.00000 0.00101 0.00102 0.00102 D3 -1.52459 -0.09805 0.00000 -0.02763 -0.02763 -1.55222 D4 0.00000 -0.00219 0.00000 -0.00055 -0.00055 -0.00055 D5 3.14159 0.19128 0.00000 0.05388 0.05389 -3.08770 D6 1.61700 0.08938 0.00000 0.02524 0.02524 1.64224 D7 -1.61700 -0.09157 0.00000 -0.02579 -0.02578 -1.64279 D8 1.52459 0.10191 0.00000 0.02865 0.02865 1.55324 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00040 0.00000 0.00024 0.00009 0.00009 D11 -2.09446 0.00912 0.00000 0.00245 0.00219 -2.09227 D12 2.09446 0.00350 0.00000 0.00101 0.00080 2.09526 D13 2.09446 -0.00477 0.00000 -0.00129 -0.00102 2.09344 D14 0.00000 0.00395 0.00000 0.00092 0.00107 0.00107 D15 -2.09427 -0.00166 0.00000 -0.00052 -0.00032 -2.09458 D16 -2.09446 -0.00310 0.00000 -0.00077 -0.00070 -2.09517 D17 2.09427 0.00562 0.00000 0.00144 0.00139 2.09566 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.09446 -0.00350 0.00000 -0.00101 -0.00080 -2.09526 D21 2.09427 0.00166 0.00000 0.00052 0.00032 2.09458 D22 2.09446 0.00310 0.00000 0.00077 0.00070 2.09517 D23 0.00000 -0.00040 0.00000 -0.00024 -0.00009 -0.00009 D24 -2.09446 0.00477 0.00000 0.00129 0.00102 -2.09344 D25 -2.09427 -0.00562 0.00000 -0.00144 -0.00139 -2.09566 D26 2.09446 -0.00912 0.00000 -0.00245 -0.00219 2.09227 D27 0.00000 -0.00395 0.00000 -0.00092 -0.00107 -0.00107 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.52459 0.09805 0.00000 0.02763 0.02763 1.55222 D30 -1.61700 -0.08938 0.00000 -0.02524 -0.02524 -1.64224 D31 1.61700 0.09157 0.00000 0.02579 0.02578 1.64279 D32 3.14159 0.18962 0.00000 0.05342 0.05342 -3.08818 D33 0.00000 0.00219 0.00000 0.00055 0.00055 0.00055 D34 -1.52459 -0.10191 0.00000 -0.02865 -0.02865 -1.55324 D35 0.00000 -0.00386 0.00000 -0.00101 -0.00102 -0.00102 D36 3.14159 -0.19128 0.00000 -0.05388 -0.05389 3.08770 Item Value Threshold Converged? Maximum Force 1.617752 0.000450 NO RMS Force 0.278126 0.000300 NO Maximum Displacement 0.141759 0.001800 NO RMS Displacement 0.051188 0.001200 NO Predicted change in Energy=-5.939023D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514258 -1.990445 -0.049146 2 1 0 -0.981009 -2.917217 -0.075016 3 1 0 -2.584337 -1.988390 -0.074226 4 6 0 -0.829228 -0.799260 -0.046628 5 1 0 -1.361681 0.130264 -0.070156 6 1 0 0.241085 -0.795684 -0.071523 7 6 0 -1.513123 -2.092290 1.087604 8 1 0 -0.980670 -3.021814 1.111131 9 1 0 -2.583436 -2.095866 1.112499 10 6 0 -0.828092 -0.901105 1.090122 11 1 0 -1.361341 0.025667 1.115991 12 1 0 0.241987 -0.903160 1.115201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069547 0.000000 3 H 1.070375 1.852939 0.000000 4 C 1.374116 2.123578 2.120189 0.000000 5 H 2.126295 3.071168 2.446140 1.071482 0.000000 6 H 2.123484 2.448352 3.066850 1.070609 1.851011 7 C 1.141304 1.521622 1.583712 1.850979 2.510595 8 H 1.641549 1.190750 2.246060 2.510595 3.387655 9 H 1.582300 2.156984 1.191581 2.470224 2.801252 10 C 1.719133 2.333589 2.371137 1.141304 1.641549 11 H 2.333589 3.197454 2.639841 1.521622 1.190750 12 H 2.371137 2.639841 3.252779 1.583712 2.246060 6 7 8 9 10 6 H 0.000000 7 C 2.470224 0.000000 8 H 2.801252 1.071482 0.000000 9 H 3.327206 1.070609 1.851011 0.000000 10 C 1.582300 1.374116 2.126295 2.123484 0.000000 11 H 2.156984 2.123578 3.071168 2.448352 1.069547 12 H 1.191581 2.120189 2.446140 3.066850 1.070375 11 12 11 H 0.000000 12 H 1.852939 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343083 -0.544670 -0.569634 2 1 0 0.190166 -1.471442 -0.595503 3 1 0 -1.413162 -0.542615 -0.594713 4 6 0 0.341947 0.646515 -0.567116 5 1 0 -0.190506 1.576039 -0.590643 6 1 0 1.412261 0.650091 -0.592011 7 6 0 -0.341947 -0.646515 0.567116 8 1 0 0.190506 -1.576039 0.590643 9 1 0 -1.412261 -0.650091 0.592011 10 6 0 0.343083 0.544670 0.569634 11 1 0 -0.190166 1.471442 0.595503 12 1 0 1.413162 0.542615 0.594713 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0677400 12.0783852 9.4918933 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 151.5967877694 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -154.268657925 A.U. after 11 cycles Convg = 0.8636D-08 -V/T = 1.9669 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.077774088 -0.085450484 -0.725657869 2 1 -0.002005108 0.000316248 -0.167088503 3 1 -0.000936616 0.004508956 -0.155607468 4 6 0.058348487 0.139524732 -0.694071149 5 1 0.008405128 0.008567139 -0.143377796 6 1 0.000926818 0.020045493 -0.155504657 7 6 -0.058348487 -0.139524732 0.694071149 8 1 -0.008405128 -0.008567139 0.143377796 9 1 -0.000926818 -0.020045493 0.155504657 10 6 0.077774088 0.085450484 0.725657869 11 1 0.002005108 -0.000316248 0.167088503 12 1 0.000936616 -0.004508956 0.155607468 ------------------------------------------------------------------- Cartesian Forces: Max 0.725657869 RMS 0.251879555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.020492449 RMS 0.178336340 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.49D-01 DEPred=-5.94D-01 R= 9.25D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 9.25D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07074654 RMS(Int)= 0.02693388 Iteration 2 RMS(Cart)= 0.03290633 RMS(Int)= 0.00125853 Iteration 3 RMS(Cart)= 0.00001781 RMS(Int)= 0.00125847 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125847 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02115 0.00277 -0.00171 0.00000 -0.00171 2.01944 R2 2.02272 0.00459 0.00142 0.00000 0.00142 2.02413 R3 2.59670 0.14486 0.07149 0.00000 0.07149 2.66820 R4 2.15675 1.02049 0.36143 0.00000 0.36143 2.51818 R5 2.02481 0.00640 0.00560 0.00000 0.00560 2.03041 R6 2.02316 0.00461 0.00230 0.00000 0.00230 2.02546 R7 2.15675 1.02049 0.36143 0.00000 0.36143 2.51818 R8 2.02481 0.00640 0.00560 0.00000 0.00560 2.03041 R9 2.02316 0.00461 0.00230 0.00000 0.00230 2.02546 R10 2.59670 0.14486 0.07149 0.00000 0.07149 2.66820 R11 2.02115 0.00277 -0.00171 0.00000 -0.00171 2.01944 R12 2.02272 0.00459 0.00142 0.00000 0.00142 2.02413 A1 2.09386 0.00103 0.00289 0.00000 -0.00207 2.09179 A2 2.09745 -0.00302 -0.00181 0.00000 -0.00302 2.09443 A3 1.51704 0.08285 0.05554 0.00000 0.05550 1.57254 A4 2.09066 -0.00458 -0.00350 0.00000 -0.00461 2.08606 A5 1.59530 0.07326 0.05166 0.00000 0.05166 1.64697 A6 1.64590 -0.03176 -0.01548 0.00000 -0.01534 1.63056 A7 2.09931 0.00044 0.00191 0.00000 -0.00013 2.09918 A8 2.09583 0.00724 0.00682 0.00000 0.00454 2.10037 A9 1.49569 0.03176 0.01548 0.00000 0.01534 1.51103 A10 2.08677 -0.01453 -0.01128 0.00000 -0.01446 2.07232 A11 1.67074 0.04230 0.03684 0.00000 0.03674 1.70748 A12 1.59326 0.05314 0.04228 0.00000 0.04194 1.63520 A13 1.67074 0.04230 0.03684 0.00000 0.03674 1.70748 A14 1.59326 0.05314 0.04228 0.00000 0.04194 1.63520 A15 1.49569 0.03176 0.01548 0.00000 0.01534 1.51103 A16 2.08677 -0.01453 -0.01128 0.00000 -0.01446 2.07232 A17 2.09931 0.00044 0.00191 0.00000 -0.00013 2.09918 A18 2.09583 0.00724 0.00682 0.00000 0.00454 2.10037 A19 1.64590 -0.03176 -0.01548 0.00000 -0.01534 1.63056 A20 1.51704 0.08285 0.05554 0.00000 0.05550 1.57254 A21 1.59530 0.07326 0.05166 0.00000 0.05166 1.64697 A22 2.09745 -0.00302 -0.00181 0.00000 -0.00302 2.09443 A23 2.09066 -0.00458 -0.00350 0.00000 -0.00461 2.08606 A24 2.09386 0.00103 0.00289 0.00000 -0.00207 2.09179 D1 3.08818 -0.14477 -0.10683 0.00000 -0.10660 2.98158 D2 0.00102 0.00204 0.00204 0.00000 0.00211 0.00313 D3 -1.55222 -0.07736 -0.05526 0.00000 -0.05515 -1.60737 D4 -0.00055 -0.00150 -0.00110 0.00000 -0.00111 -0.00165 D5 -3.08770 0.14530 0.10778 0.00000 0.10760 -2.98010 D6 1.64224 0.06591 0.05047 0.00000 0.05035 1.69259 D7 -1.64279 -0.06741 -0.05157 0.00000 -0.05145 -1.69424 D8 1.55324 0.07940 0.05731 0.00000 0.05725 1.61049 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00009 0.00067 0.00019 0.00000 -0.00070 -0.00061 D11 -2.09227 0.00496 0.00437 0.00000 0.00284 -2.08943 D12 2.09526 0.00219 0.00159 0.00000 0.00033 2.09559 D13 2.09344 -0.00203 -0.00204 0.00000 -0.00044 2.09300 D14 0.00107 0.00226 0.00215 0.00000 0.00311 0.00418 D15 -2.09458 -0.00052 -0.00063 0.00000 0.00060 -2.09398 D16 -2.09517 -0.00151 -0.00141 0.00000 -0.00103 -2.09620 D17 2.09566 0.00278 0.00278 0.00000 0.00251 2.09817 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.09526 -0.00219 -0.00159 0.00000 -0.00033 -2.09559 D21 2.09458 0.00052 0.00063 0.00000 -0.00060 2.09398 D22 2.09517 0.00151 0.00141 0.00000 0.00103 2.09620 D23 -0.00009 -0.00067 -0.00019 0.00000 0.00070 0.00061 D24 -2.09344 0.00203 0.00204 0.00000 0.00044 -2.09300 D25 -2.09566 -0.00278 -0.00278 0.00000 -0.00251 -2.09817 D26 2.09227 -0.00496 -0.00437 0.00000 -0.00284 2.08943 D27 -0.00107 -0.00226 -0.00215 0.00000 -0.00311 -0.00418 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.55222 0.07736 0.05526 0.00000 0.05515 1.60737 D30 -1.64224 -0.06591 -0.05047 0.00000 -0.05035 -1.69259 D31 1.64279 0.06741 0.05157 0.00000 0.05145 1.69424 D32 -3.08818 0.14477 0.10683 0.00000 0.10660 -2.98158 D33 0.00055 0.00150 0.00110 0.00000 0.00111 0.00165 D34 -1.55324 -0.07940 -0.05731 0.00000 -0.05725 -1.61049 D35 -0.00102 -0.00204 -0.00204 0.00000 -0.00211 -0.00313 D36 3.08770 -0.14530 -0.10778 0.00000 -0.10760 2.98010 Item Value Threshold Converged? Maximum Force 1.020492 0.000450 NO RMS Force 0.178336 0.000300 NO Maximum Displacement 0.284705 0.001800 NO RMS Displacement 0.102228 0.001200 NO Predicted change in Energy=-4.074547D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527106 -2.005020 -0.147868 2 1 0 -0.994154 -2.928003 -0.225675 3 1 0 -2.595556 -1.998337 -0.223231 4 6 0 -0.822545 -0.781450 -0.139549 5 1 0 -1.353645 0.149910 -0.209819 6 1 0 0.246658 -0.771808 -0.213864 7 6 0 -1.519806 -2.110100 1.180524 8 1 0 -0.988705 -3.041460 1.250795 9 1 0 -2.589009 -2.119743 1.254840 10 6 0 -0.815244 -0.886530 1.188844 11 1 0 -1.348197 0.036453 1.266651 12 1 0 0.253205 -0.893213 1.264207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068640 0.000000 3 H 1.071125 1.851694 0.000000 4 C 1.411949 2.155123 2.152065 0.000000 5 H 2.162787 3.098876 2.481428 1.074447 0.000000 6 H 2.161344 2.487757 3.095584 1.071826 1.846767 7 C 1.332562 1.709582 1.772077 1.998518 2.658629 8 H 1.822181 1.480833 2.417194 2.658629 3.528656 9 H 1.763062 2.321373 1.483063 2.618347 2.970298 10 C 1.882702 2.490077 2.529739 1.332562 1.822181 11 H 2.490077 3.337721 2.813543 1.709582 1.480833 12 H 2.529739 2.813543 3.398413 1.772077 2.417194 6 7 8 9 10 6 H 0.000000 7 C 2.618347 0.000000 8 H 2.970298 1.074447 0.000000 9 H 3.466270 1.071826 1.846767 0.000000 10 C 1.763062 1.411949 2.162787 2.161344 0.000000 11 H 2.321373 2.155123 3.098876 2.487757 1.068640 12 H 1.483063 2.152065 2.481428 3.095584 1.071125 11 12 11 H 0.000000 12 H 1.851694 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355931 -0.559245 -0.668356 2 1 0 0.177022 -1.482228 -0.746163 3 1 0 -1.424380 -0.552562 -0.743719 4 6 0 0.348630 0.664325 -0.660037 5 1 0 -0.182470 1.595685 -0.730307 6 1 0 1.417834 0.673967 -0.734352 7 6 0 -0.348630 -0.664325 0.660037 8 1 0 0.182470 -1.595685 0.730307 9 1 0 -1.417834 -0.673967 0.734352 10 6 0 0.355931 0.559245 0.668356 11 1 0 -0.177022 1.482228 0.746163 12 1 0 1.424380 0.552562 0.743719 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6377271 11.6039284 8.1357394 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 141.3144226572 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -154.853406036 A.U. after 11 cycles Convg = 0.4877D-08 -V/T = 1.9839 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055865423 -0.092752136 -0.210686020 2 1 -0.002631347 -0.001275812 -0.102450869 3 1 0.001590723 -0.000520089 -0.089975523 4 6 0.046448934 0.077990056 -0.188455828 5 1 0.006389736 -0.000437001 -0.079743418 6 1 -0.002066611 0.009258010 -0.091372476 7 6 -0.046448934 -0.077990056 0.188455828 8 1 -0.006389736 0.000437001 0.079743418 9 1 0.002066611 -0.009258010 0.091372476 10 6 0.055865423 0.092752136 0.210686020 11 1 0.002631347 0.001275812 0.102450869 12 1 -0.001590723 0.000520089 0.089975523 ------------------------------------------------------------------- Cartesian Forces: Max 0.210686020 RMS 0.086058806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.379860598 RMS 0.071609187 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68250. Iteration 1 RMS(Cart)= 0.09278987 RMS(Int)= 0.06812772 Iteration 2 RMS(Cart)= 0.04065186 RMS(Int)= 0.03485244 Iteration 3 RMS(Cart)= 0.04082344 RMS(Int)= 0.00394538 Iteration 4 RMS(Cart)= 0.00161694 RMS(Int)= 0.00371793 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00371793 ClnCor: largest displacement from symmetrization is 4.37D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01944 0.00725 -0.00288 0.00000 -0.00288 2.01655 R2 2.02413 0.00474 0.00238 0.00000 0.00238 2.02652 R3 2.66820 0.10558 0.12029 0.00000 0.12029 2.78848 R4 2.51818 0.37986 0.60810 0.00000 0.60810 3.12628 R5 2.03041 0.00168 0.00943 0.00000 0.00943 2.03984 R6 2.02546 0.00436 0.00387 0.00000 0.00387 2.02933 R7 2.51818 0.37986 0.60810 0.00000 0.60810 3.12628 R8 2.03041 0.00168 0.00943 0.00000 0.00943 2.03984 R9 2.02546 0.00436 0.00387 0.00000 0.00387 2.02933 R10 2.66820 0.10558 0.12029 0.00000 0.12029 2.78848 R11 2.01944 0.00725 -0.00288 0.00000 -0.00288 2.01655 R12 2.02413 0.00474 0.00238 0.00000 0.00238 2.02652 A1 2.09179 -0.00574 -0.00348 0.00000 -0.01835 2.07344 A2 2.09443 -0.00300 -0.00508 0.00000 -0.00859 2.08585 A3 1.57254 0.05400 0.09337 0.00000 0.09274 1.66528 A4 2.08606 -0.00280 -0.00775 0.00000 -0.01090 2.07516 A5 1.64697 0.04405 0.08692 0.00000 0.08642 1.73338 A6 1.63056 -0.02520 -0.02581 0.00000 -0.02508 1.60548 A7 2.09918 -0.00341 -0.00022 0.00000 -0.00605 2.09313 A8 2.10037 -0.00006 0.00764 0.00000 0.00107 2.10144 A9 1.51103 0.02520 0.02581 0.00000 0.02508 1.53611 A10 2.07232 -0.00837 -0.02433 0.00000 -0.03358 2.03874 A11 1.70748 0.01929 0.06182 0.00000 0.06180 1.76928 A12 1.63520 0.02916 0.07057 0.00000 0.06988 1.70508 A13 1.70748 0.01929 0.06182 0.00000 0.06180 1.76928 A14 1.63520 0.02916 0.07057 0.00000 0.06988 1.70508 A15 1.51103 0.02520 0.02581 0.00000 0.02508 1.53611 A16 2.07232 -0.00837 -0.02433 0.00000 -0.03358 2.03874 A17 2.09918 -0.00341 -0.00022 0.00000 -0.00605 2.09313 A18 2.10037 -0.00006 0.00764 0.00000 0.00107 2.10144 A19 1.63056 -0.02520 -0.02581 0.00000 -0.02508 1.60548 A20 1.57254 0.05400 0.09337 0.00000 0.09274 1.66528 A21 1.64697 0.04405 0.08692 0.00000 0.08642 1.73338 A22 2.09443 -0.00300 -0.00508 0.00000 -0.00859 2.08585 A23 2.08606 -0.00280 -0.00775 0.00000 -0.01090 2.07516 A24 2.09179 -0.00574 -0.00348 0.00000 -0.01835 2.07344 D1 2.98158 -0.08458 -0.17935 0.00000 -0.17766 2.80392 D2 0.00313 0.00085 0.00354 0.00000 0.00378 0.00691 D3 -1.60737 -0.04765 -0.09279 0.00000 -0.09190 -1.69926 D4 -0.00165 -0.00091 -0.00186 0.00000 -0.00195 -0.00360 D5 -2.98010 0.08452 0.18104 0.00000 0.17949 -2.80061 D6 1.69259 0.03602 0.08471 0.00000 0.08381 1.77640 D7 -1.69424 -0.03693 -0.08657 0.00000 -0.08576 -1.78000 D8 1.61049 0.04850 0.09633 0.00000 0.09568 1.70617 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00061 -0.00003 -0.00119 0.00000 -0.00383 -0.00444 D11 -2.08943 -0.00012 0.00478 0.00000 0.00045 -2.08898 D12 2.09559 -0.00014 0.00056 0.00000 -0.00307 2.09252 D13 2.09300 0.00104 -0.00073 0.00000 0.00380 2.09680 D14 0.00418 0.00096 0.00523 0.00000 0.00808 0.01226 D15 -2.09398 0.00094 0.00101 0.00000 0.00455 -2.08943 D16 -2.09620 0.00011 -0.00174 0.00000 -0.00076 -2.09696 D17 2.09817 0.00002 0.00422 0.00000 0.00352 2.10169 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.09559 0.00014 -0.00056 0.00000 0.00307 -2.09252 D21 2.09398 -0.00094 -0.00101 0.00000 -0.00455 2.08943 D22 2.09620 -0.00011 0.00174 0.00000 0.00076 2.09696 D23 0.00061 0.00003 0.00119 0.00000 0.00383 0.00444 D24 -2.09300 -0.00104 0.00073 0.00000 -0.00380 -2.09680 D25 -2.09817 -0.00002 -0.00422 0.00000 -0.00352 -2.10169 D26 2.08943 0.00012 -0.00478 0.00000 -0.00045 2.08898 D27 -0.00418 -0.00096 -0.00523 0.00000 -0.00808 -0.01226 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.60737 0.04765 0.09279 0.00000 0.09190 1.69926 D30 -1.69259 -0.03602 -0.08471 0.00000 -0.08381 -1.77640 D31 1.69424 0.03693 0.08657 0.00000 0.08576 1.78000 D32 -2.98158 0.08458 0.17935 0.00000 0.17766 -2.80392 D33 0.00165 0.00091 0.00186 0.00000 0.00195 0.00360 D34 -1.61049 -0.04850 -0.09633 0.00000 -0.09568 -1.70617 D35 -0.00313 -0.00085 -0.00354 0.00000 -0.00378 -0.00691 D36 2.98010 -0.08452 -0.18104 0.00000 -0.17949 2.80061 Item Value Threshold Converged? Maximum Force 0.379861 0.000450 NO RMS Force 0.071609 0.000300 NO Maximum Displacement 0.481343 0.001800 NO RMS Displacement 0.171405 0.001200 NO Predicted change in Energy=-1.260719D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550164 -2.032463 -0.315223 2 1 0 -1.019124 -2.943203 -0.480390 3 1 0 -2.610462 -2.016416 -0.474980 4 6 0 -0.812700 -0.754524 -0.294721 5 1 0 -1.341495 0.174828 -0.442576 6 1 0 0.249618 -0.737519 -0.450918 7 6 0 -1.529650 -2.137026 1.335697 8 1 0 -1.000856 -3.066378 1.483552 9 1 0 -2.591969 -2.154031 1.491893 10 6 0 -0.792186 -0.859087 1.356198 11 1 0 -1.323227 0.051653 1.521366 12 1 0 0.268112 -0.875134 1.515956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067114 0.000000 3 H 1.072386 1.841554 0.000000 4 C 1.475602 2.206218 2.203818 0.000000 5 H 2.220787 3.134879 2.532366 1.079435 0.000000 6 H 2.221376 2.544723 3.133084 1.073875 1.834145 7 C 1.654354 2.051519 2.112167 2.254682 2.922725 8 H 2.146232 1.967886 2.743921 2.922725 3.785686 9 H 2.089451 2.643206 1.971769 2.883818 3.275583 10 C 2.178300 2.787131 2.828207 1.654354 2.146232 11 H 2.787131 3.615061 3.149489 2.051519 1.967886 12 H 2.828207 3.149489 3.681378 2.112167 2.743921 6 7 8 9 10 6 H 0.000000 7 C 2.883818 0.000000 8 H 3.275583 1.079435 0.000000 9 H 3.722316 1.073875 1.834145 0.000000 10 C 2.089451 1.475602 2.220787 2.221376 0.000000 11 H 2.643206 2.206218 3.134879 2.544723 1.067114 12 H 1.971769 2.203818 2.532366 3.133084 1.072386 11 12 11 H 0.000000 12 H 1.841554 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378989 -0.586688 -0.835711 2 1 0 0.152052 -1.497428 -1.000878 3 1 0 -1.439287 -0.570641 -0.995468 4 6 0 0.358475 0.691251 -0.815209 5 1 0 -0.170320 1.620603 -0.963064 6 1 0 1.420793 0.708256 -0.971406 7 6 0 -0.358475 -0.691251 0.815209 8 1 0 0.170320 -1.620603 0.963064 9 1 0 -1.420793 -0.708256 0.971406 10 6 0 0.378989 0.586688 0.835711 11 1 0 -0.152052 1.497428 1.000878 12 1 0 1.439287 0.570641 0.995468 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2160613 10.4573450 6.3335534 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9428090764 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.140037787 A.U. after 12 cycles Convg = 0.4208D-08 -V/T = 1.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025012634 -0.053001142 0.052140299 2 1 -0.000586885 -0.001134084 -0.043913891 3 1 0.002602535 -0.001587152 -0.034457727 4 6 0.027611313 0.035677091 0.061844304 5 1 0.003382490 -0.006090956 -0.029057363 6 1 -0.003422393 0.000131515 -0.037878482 7 6 -0.027611313 -0.035677091 -0.061844304 8 1 -0.003382490 0.006090956 0.029057363 9 1 0.003422393 -0.000131515 0.037878482 10 6 0.025012634 0.053001142 -0.052140299 11 1 0.000586885 0.001134084 0.043913891 12 1 -0.002602535 0.001587152 0.034457727 ------------------------------------------------------------------- Cartesian Forces: Max 0.061844304 RMS 0.031162111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049780669 RMS 0.014556759 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Linear search step of 0.659 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.65390. Iteration 1 RMS(Cart)= 0.07310696 RMS(Int)= 0.03303574 Iteration 2 RMS(Cart)= 0.04018837 RMS(Int)= 0.00243868 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00243868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00243868 ClnCor: largest displacement from symmetrization is 3.31D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01655 0.00747 -0.00189 0.00000 -0.00189 2.01467 R2 2.02652 0.00254 0.00156 0.00000 0.00156 2.02807 R3 2.78848 0.04978 0.07866 0.00000 0.07866 2.86714 R4 3.12628 0.01478 0.39764 0.00000 0.39764 3.52392 R5 2.03984 -0.00292 0.00616 0.00000 0.00616 2.04600 R6 2.02933 0.00213 0.00253 0.00000 0.00253 2.03186 R7 3.12628 0.01478 0.39764 0.00000 0.39764 3.52392 R8 2.03984 -0.00292 0.00616 0.00000 0.00616 2.04600 R9 2.02933 0.00213 0.00253 0.00000 0.00253 2.03186 R10 2.78848 0.04978 0.07866 0.00000 0.07866 2.86714 R11 2.01655 0.00747 -0.00189 0.00000 -0.00189 2.01467 R12 2.02652 0.00254 0.00156 0.00000 0.00156 2.02807 A1 2.07344 -0.00606 -0.01200 0.00000 -0.02182 2.05162 A2 2.08585 -0.00234 -0.00562 0.00000 -0.00782 2.07802 A3 1.66528 0.02390 0.06065 0.00000 0.06008 1.72536 A4 2.07516 -0.00124 -0.00713 0.00000 -0.00907 2.06609 A5 1.73338 0.01669 0.05651 0.00000 0.05600 1.78938 A6 1.60548 -0.01158 -0.01640 0.00000 -0.01583 1.58965 A7 2.09313 -0.00404 -0.00396 0.00000 -0.00767 2.08545 A8 2.10144 -0.00376 0.00070 0.00000 -0.00353 2.09791 A9 1.53611 0.01158 0.01640 0.00000 0.01583 1.55194 A10 2.03874 -0.00225 -0.02196 0.00000 -0.02800 2.01074 A11 1.76928 0.00566 0.04041 0.00000 0.04062 1.80990 A12 1.70508 0.01244 0.04570 0.00000 0.04552 1.75061 A13 1.76928 0.00566 0.04041 0.00000 0.04062 1.80990 A14 1.70508 0.01244 0.04570 0.00000 0.04552 1.75061 A15 1.53611 0.01158 0.01640 0.00000 0.01583 1.55194 A16 2.03874 -0.00225 -0.02196 0.00000 -0.02800 2.01074 A17 2.09313 -0.00404 -0.00396 0.00000 -0.00767 2.08545 A18 2.10144 -0.00376 0.00070 0.00000 -0.00353 2.09791 A19 1.60548 -0.01158 -0.01640 0.00000 -0.01583 1.58965 A20 1.66528 0.02390 0.06065 0.00000 0.06008 1.72536 A21 1.73338 0.01669 0.05651 0.00000 0.05600 1.78938 A22 2.08585 -0.00234 -0.00562 0.00000 -0.00782 2.07802 A23 2.07516 -0.00124 -0.00713 0.00000 -0.00907 2.06609 A24 2.07344 -0.00606 -0.01200 0.00000 -0.02182 2.05162 D1 2.80392 -0.03360 -0.11617 0.00000 -0.11460 2.68932 D2 0.00691 0.00039 0.00247 0.00000 0.00263 0.00954 D3 -1.69926 -0.02068 -0.06009 0.00000 -0.05926 -1.75853 D4 -0.00360 -0.00050 -0.00128 0.00000 -0.00134 -0.00494 D5 -2.80061 0.03350 0.11737 0.00000 0.11589 -2.68472 D6 1.77640 0.01243 0.05480 0.00000 0.05400 1.83039 D7 -1.78000 -0.01293 -0.05608 0.00000 -0.05534 -1.83534 D8 1.70617 0.02107 0.06257 0.00000 0.06189 1.76807 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00444 -0.00036 -0.00251 0.00000 -0.00421 -0.00866 D11 -2.08898 -0.00334 0.00030 0.00000 -0.00239 -2.09137 D12 2.09252 -0.00160 -0.00201 0.00000 -0.00430 2.08822 D13 2.09680 0.00269 0.00248 0.00000 0.00531 2.10211 D14 0.01226 -0.00029 0.00528 0.00000 0.00713 0.01939 D15 -2.08943 0.00145 0.00298 0.00000 0.00522 -2.08421 D16 -2.09696 0.00124 -0.00050 0.00000 0.00008 -2.09687 D17 2.10169 -0.00174 0.00230 0.00000 0.00191 2.10360 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.09252 0.00160 0.00201 0.00000 0.00430 -2.08822 D21 2.08943 -0.00145 -0.00298 0.00000 -0.00522 2.08421 D22 2.09696 -0.00124 0.00050 0.00000 -0.00008 2.09687 D23 0.00444 0.00036 0.00251 0.00000 0.00421 0.00866 D24 -2.09680 -0.00269 -0.00248 0.00000 -0.00531 -2.10211 D25 -2.10169 0.00174 -0.00230 0.00000 -0.00191 -2.10360 D26 2.08898 0.00334 -0.00030 0.00000 0.00239 2.09137 D27 -0.01226 0.00029 -0.00528 0.00000 -0.00713 -0.01939 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.69926 0.02068 0.06009 0.00000 0.05926 1.75853 D30 -1.77640 -0.01243 -0.05480 0.00000 -0.05400 -1.83039 D31 1.78000 0.01293 0.05608 0.00000 0.05534 1.83534 D32 -2.80392 0.03360 0.11617 0.00000 0.11460 -2.68932 D33 0.00360 0.00050 0.00128 0.00000 0.00134 0.00494 D34 -1.70617 -0.02107 -0.06257 0.00000 -0.06189 -1.76807 D35 -0.00691 -0.00039 -0.00247 0.00000 -0.00263 -0.00954 D36 2.80061 -0.03350 -0.11737 0.00000 -0.11589 2.68472 Item Value Threshold Converged? Maximum Force 0.049781 0.000450 NO RMS Force 0.014557 0.000300 NO Maximum Displacement 0.316561 0.001800 NO RMS Displacement 0.111642 0.001200 NO Predicted change in Energy=-6.213103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565903 -2.051580 -0.425748 2 1 0 -1.037084 -2.950245 -0.647907 3 1 0 -2.617174 -2.028282 -0.640380 4 6 0 -0.806897 -0.738212 -0.395025 5 1 0 -1.333939 0.186660 -0.592691 6 1 0 0.247664 -0.717938 -0.603771 7 6 0 -1.535454 -2.153338 1.436000 8 1 0 -1.008412 -3.078210 1.633667 9 1 0 -2.590015 -2.173612 1.644746 10 6 0 -0.776448 -0.839970 1.466724 11 1 0 -1.305267 0.058695 1.688883 12 1 0 0.274824 -0.863268 1.681356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066116 0.000000 3 H 1.073211 1.829415 0.000000 4 C 1.517225 2.238309 2.236422 0.000000 5 H 2.256412 3.151404 2.560260 1.082697 0.000000 6 H 2.258168 2.575990 3.150499 1.075214 1.822056 7 C 1.864776 2.286067 2.344592 2.426114 3.103512 8 H 2.367690 2.285340 2.976870 3.103512 3.965099 9 H 2.313146 2.875937 2.289904 3.066032 3.486365 10 C 2.381741 2.998810 3.039777 1.864776 2.367690 11 H 2.998810 3.819193 3.391466 2.286067 2.285340 12 H 3.039777 3.391466 3.887334 2.344592 2.976870 6 7 8 9 10 6 H 0.000000 7 C 3.066032 0.000000 8 H 3.486365 1.082697 0.000000 9 H 3.902210 1.075214 1.822056 0.000000 10 C 2.313146 1.517225 2.256412 2.258168 0.000000 11 H 2.875937 2.238309 3.151404 2.575990 1.066116 12 H 2.289904 2.236422 2.560260 3.150499 1.073211 11 12 11 H 0.000000 12 H 1.829415 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394727 -0.605805 -0.946236 2 1 0 0.134091 -1.504470 -1.168395 3 1 0 -1.445999 -0.582507 -1.160868 4 6 0 0.364279 0.707563 -0.915512 5 1 0 -0.162764 1.632435 -1.113179 6 1 0 1.418840 0.727837 -1.124259 7 6 0 -0.364279 -0.707563 0.915512 8 1 0 0.162764 -1.632435 1.113179 9 1 0 -1.418840 -0.727837 1.124259 10 6 0 0.394727 0.605805 0.946236 11 1 0 -0.134091 1.504470 1.168395 12 1 0 1.445999 0.582507 1.160868 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6296046 8.5545580 5.4222646 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0424934325 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.145991881 A.U. after 12 cycles Convg = 0.4356D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010165460 -0.025736948 0.097727258 2 1 0.001614019 -0.001324168 -0.025099687 3 1 0.002301492 -0.000398481 -0.017508380 4 6 0.016176791 0.019004120 0.100624051 5 1 0.001908030 -0.008237013 -0.013970561 6 1 -0.003626098 -0.003178766 -0.021215138 7 6 -0.016176791 -0.019004120 -0.100624051 8 1 -0.001908030 0.008237013 0.013970561 9 1 0.003626098 0.003178766 0.021215138 10 6 0.010165460 0.025736948 -0.097727258 11 1 -0.001614019 0.001324168 0.025099687 12 1 -0.002301492 0.000398481 0.017508380 ------------------------------------------------------------------- Cartesian Forces: Max 0.100624051 RMS 0.035551794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060790101 RMS 0.012542419 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.03929 0.04415 0.05302 0.05719 0.05784 Eigenvalues --- 0.07100 0.07214 0.07925 0.08306 0.08842 Eigenvalues --- 0.09922 0.10984 0.11043 0.11072 0.11074 Eigenvalues --- 0.11368 0.11433 0.18366 0.22316 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37256 0.47790 0.56359 1.86791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.10208916D-02 EMin= 3.92906430D-02 Quartic linear search produced a step of -0.45515. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.03021752 RMS(Int)= 0.02170664 Iteration 2 RMS(Cart)= 0.02657488 RMS(Int)= 0.00051689 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00051688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051688 ClnCor: largest displacement from symmetrization is 1.20D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01467 0.00715 0.00086 0.01503 0.01589 2.03056 R2 2.02807 0.00124 -0.00071 0.00312 0.00242 2.03049 R3 2.86714 0.02045 -0.03580 0.02132 -0.01448 2.85266 R4 3.52392 -0.06079 -0.18099 -0.14895 -0.32993 3.19398 R5 2.04600 -0.00541 -0.00281 -0.01044 -0.01324 2.03276 R6 2.03186 0.00050 -0.00115 0.00165 0.00049 2.03235 R7 3.52392 -0.06079 -0.18099 -0.14895 -0.32993 3.19398 R8 2.04600 -0.00541 -0.00281 -0.01044 -0.01324 2.03276 R9 2.03186 0.00050 -0.00115 0.00165 0.00049 2.03235 R10 2.86714 0.02045 -0.03580 0.02132 -0.01448 2.85266 R11 2.01467 0.00715 0.00086 0.01503 0.01589 2.03056 R12 2.02807 0.00124 -0.00071 0.00312 0.00242 2.03049 A1 2.05162 -0.00376 0.00993 -0.03249 -0.02423 2.02739 A2 2.07802 -0.00215 0.00356 -0.01790 -0.01498 2.06305 A3 1.72536 0.01327 -0.02734 0.09970 0.07242 1.79778 A4 2.06609 -0.00108 0.00413 -0.01239 -0.00843 2.05766 A5 1.78938 0.00785 -0.02549 0.06249 0.03699 1.82637 A6 1.58965 -0.00533 0.00721 -0.02001 -0.01291 1.57674 A7 2.08545 -0.00345 0.00349 -0.02214 -0.01892 2.06653 A8 2.09791 -0.00405 0.00161 -0.02610 -0.02552 2.07239 A9 1.55194 0.00533 -0.00721 0.02001 0.01291 1.56485 A10 2.01074 0.00004 0.01275 -0.01463 -0.00355 2.00719 A11 1.80990 0.00296 -0.01849 0.04248 0.02415 1.83405 A12 1.75061 0.00809 -0.02072 0.07765 0.05749 1.80809 A13 1.80990 0.00296 -0.01849 0.04248 0.02415 1.83405 A14 1.75061 0.00809 -0.02072 0.07765 0.05749 1.80809 A15 1.55194 0.00533 -0.00721 0.02001 0.01291 1.56485 A16 2.01074 0.00004 0.01275 -0.01463 -0.00355 2.00719 A17 2.08545 -0.00345 0.00349 -0.02214 -0.01892 2.06653 A18 2.09791 -0.00405 0.00161 -0.02610 -0.02552 2.07239 A19 1.58965 -0.00533 0.00721 -0.02001 -0.01291 1.57674 A20 1.72536 0.01327 -0.02734 0.09970 0.07242 1.79778 A21 1.78938 0.00785 -0.02549 0.06249 0.03699 1.82637 A22 2.07802 -0.00215 0.00356 -0.01790 -0.01498 2.06305 A23 2.06609 -0.00108 0.00413 -0.01239 -0.00843 2.05766 A24 2.05162 -0.00376 0.00993 -0.03249 -0.02423 2.02739 D1 2.68932 -0.01802 0.05216 -0.15890 -0.10623 2.58310 D2 0.00954 0.00017 -0.00120 -0.00168 -0.00302 0.00652 D3 -1.75853 -0.01197 0.02697 -0.10111 -0.07379 -1.83232 D4 -0.00494 -0.00022 0.00061 0.00066 0.00134 -0.00360 D5 -2.68472 0.01797 -0.05275 0.15788 0.10455 -2.58017 D6 1.83039 0.00583 -0.02458 0.05845 0.03378 1.86418 D7 -1.83534 -0.00605 0.02519 -0.05779 -0.03244 -1.86777 D8 1.76807 0.01214 -0.02817 0.09943 0.07077 1.83884 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00866 0.00004 0.00192 0.00141 0.00335 -0.00530 D11 -2.09137 -0.00411 0.00109 -0.02702 -0.02638 -2.11775 D12 2.08822 -0.00174 0.00196 -0.01102 -0.00942 2.07880 D13 2.10211 0.00316 -0.00242 0.02139 0.01967 2.12178 D14 0.01939 -0.00099 -0.00325 -0.00704 -0.01006 0.00933 D15 -2.08421 0.00138 -0.00238 0.00896 0.00690 -2.07730 D16 -2.09687 0.00178 -0.00004 0.01243 0.01277 -2.08410 D17 2.10360 -0.00237 -0.00087 -0.01600 -0.01697 2.08663 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.08822 0.00174 -0.00196 0.01102 0.00942 -2.07880 D21 2.08421 -0.00138 0.00238 -0.00896 -0.00690 2.07730 D22 2.09687 -0.00178 0.00004 -0.01243 -0.01277 2.08410 D23 0.00866 -0.00004 -0.00192 -0.00141 -0.00335 0.00530 D24 -2.10211 -0.00316 0.00242 -0.02139 -0.01967 -2.12178 D25 -2.10360 0.00237 0.00087 0.01600 0.01697 -2.08663 D26 2.09137 0.00411 -0.00109 0.02702 0.02638 2.11775 D27 -0.01939 0.00099 0.00325 0.00704 0.01006 -0.00933 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.75853 0.01197 -0.02697 0.10111 0.07379 1.83232 D30 -1.83039 -0.00583 0.02458 -0.05845 -0.03378 -1.86418 D31 1.83534 0.00605 -0.02519 0.05779 0.03244 1.86777 D32 -2.68932 0.01802 -0.05216 0.15890 0.10623 -2.58310 D33 0.00494 0.00022 -0.00061 -0.00066 -0.00134 0.00360 D34 -1.76807 -0.01214 0.02817 -0.09943 -0.07077 -1.83884 D35 -0.00954 -0.00017 0.00120 0.00168 0.00302 -0.00652 D36 2.68472 -0.01797 0.05275 -0.15788 -0.10455 2.58017 Item Value Threshold Converged? Maximum Force 0.060790 0.000450 NO RMS Force 0.012542 0.000300 NO Maximum Displacement 0.173894 0.001800 NO RMS Displacement 0.049205 0.001200 NO Predicted change in Energy=-3.652200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560609 -2.059718 -0.344212 2 1 0 -1.026931 -2.945850 -0.635008 3 1 0 -2.603736 -2.029513 -0.600141 4 6 0 -0.805398 -0.753296 -0.303004 5 1 0 -1.337368 0.152746 -0.533653 6 1 0 0.236264 -0.749490 -0.570538 7 6 0 -1.536953 -2.138254 1.343979 8 1 0 -1.004982 -3.044297 1.574629 9 1 0 -2.578614 -2.142060 1.611514 10 6 0 -0.781742 -0.831832 1.385188 11 1 0 -1.315420 0.054300 1.675984 12 1 0 0.261386 -0.862037 1.641117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074525 0.000000 3 H 1.074489 1.824062 0.000000 4 C 1.509563 2.228586 2.225094 0.000000 5 H 2.231754 3.115757 2.523958 1.075688 0.000000 6 H 2.235324 2.534525 3.115274 1.075476 1.814306 7 C 1.690183 2.197436 2.220238 2.272847 2.968841 8 H 2.227120 2.211938 2.883648 2.968841 3.844010 9 H 2.206350 2.846166 2.214659 2.956068 3.377658 10 C 2.259461 2.934345 2.948836 1.690183 2.227120 11 H 2.934345 3.798000 3.344067 2.197436 2.211938 12 H 2.948836 3.344067 3.820361 2.220238 2.883648 6 7 8 9 10 6 H 0.000000 7 C 2.956068 0.000000 8 H 3.377658 1.075688 0.000000 9 H 3.824152 1.075476 1.814306 0.000000 10 C 2.206350 1.509563 2.231754 2.235324 0.000000 11 H 2.846166 2.228586 3.115757 2.534525 1.074525 12 H 2.214659 2.225094 2.523958 3.115274 1.074489 11 12 11 H 0.000000 12 H 1.824062 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389434 -0.613943 -0.864700 2 1 0 0.144244 -1.500075 -1.155496 3 1 0 -1.432561 -0.583738 -1.120629 4 6 0 0.365777 0.692479 -0.823491 5 1 0 -0.166193 1.598522 -1.054141 6 1 0 1.407439 0.696285 -1.091026 7 6 0 -0.365777 -0.692479 0.823491 8 1 0 0.166193 -1.598522 1.054141 9 1 0 -1.407439 -0.696285 1.091026 10 6 0 0.389434 0.613943 0.864700 11 1 0 -0.144244 1.500075 1.155496 12 1 0 1.432561 0.583738 1.120629 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7788002 9.9391490 5.9881921 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.2546192481 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) Virtual (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.191355695 A.U. after 11 cycles Convg = 0.8932D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012357530 -0.031207316 0.061394898 2 1 -0.001762196 0.003356693 -0.022286553 3 1 0.002627563 -0.000074581 -0.019207968 4 6 0.018746969 0.022607469 0.064230222 5 1 0.000727977 -0.002653965 -0.017930670 6 1 -0.003515745 -0.000753514 -0.020930858 7 6 -0.018746969 -0.022607469 -0.064230222 8 1 -0.000727977 0.002653965 0.017930670 9 1 0.003515745 0.000753514 0.020930858 10 6 0.012357530 0.031207316 -0.061394898 11 1 0.001762196 -0.003356693 0.022286553 12 1 -0.002627563 0.000074581 0.019207968 ------------------------------------------------------------------- Cartesian Forces: Max 0.064230222 RMS 0.025332277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027333178 RMS 0.008661321 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.54D-02 DEPred=-3.65D-02 R= 1.24D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6912D+00 Trust test= 1.24D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.03880 0.04432 0.04911 0.05578 0.05982 Eigenvalues --- 0.06019 0.07313 0.07866 0.08313 0.09026 Eigenvalues --- 0.09667 0.10765 0.10872 0.10888 0.10905 Eigenvalues --- 0.11347 0.11445 0.17457 0.22193 0.37212 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37592 0.46699 0.55358 1.86081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.07473059D-02 EMin= 3.87955231D-02 Quartic linear search produced a step of 0.70117. Iteration 1 RMS(Cart)= 0.04095295 RMS(Int)= 0.00716622 Iteration 2 RMS(Cart)= 0.00526391 RMS(Int)= 0.00428340 Iteration 3 RMS(Cart)= 0.00003561 RMS(Int)= 0.00428326 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00428326 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00239 0.01114 -0.00151 0.00964 2.04019 R2 2.03049 0.00202 0.00169 0.00554 0.00723 2.03772 R3 2.85266 0.02733 -0.01015 0.04920 0.03905 2.89171 R4 3.19398 -0.02284 -0.23134 0.00960 -0.22174 2.97224 R5 2.03276 0.00125 -0.00929 0.01199 0.00270 2.03546 R6 2.03235 0.00180 0.00035 0.00558 0.00593 2.03828 R7 3.19398 -0.02284 -0.23134 0.00960 -0.22174 2.97224 R8 2.03276 0.00125 -0.00929 0.01199 0.00270 2.03546 R9 2.03235 0.00180 0.00035 0.00558 0.00593 2.03828 R10 2.85266 0.02733 -0.01015 0.04920 0.03905 2.89171 R11 2.03056 0.00239 0.01114 -0.00151 0.00964 2.04019 R12 2.03049 0.00202 0.00169 0.00554 0.00723 2.03772 A1 2.02739 -0.00448 -0.01699 -0.02782 -0.05978 1.96761 A2 2.06305 -0.00256 -0.01050 -0.02135 -0.03610 2.02695 A3 1.79778 0.01078 0.05078 0.05998 0.11049 1.90827 A4 2.05766 -0.00201 -0.00591 -0.02170 -0.03080 2.02686 A5 1.82637 0.00806 0.02594 0.06465 0.09006 1.91643 A6 1.57674 -0.00225 -0.00905 0.00505 -0.00403 1.57271 A7 2.06653 -0.00317 -0.01327 -0.02123 -0.03843 2.02811 A8 2.07239 -0.00362 -0.01789 -0.02145 -0.04459 2.02781 A9 1.56485 0.00225 0.00905 -0.00505 0.00403 1.56889 A10 2.00719 -0.00255 -0.00249 -0.02867 -0.04607 1.96112 A11 1.83405 0.00600 0.01693 0.06952 0.08648 1.92053 A12 1.80809 0.00863 0.04031 0.06557 0.10646 1.91455 A13 1.83405 0.00600 0.01693 0.06952 0.08648 1.92053 A14 1.80809 0.00863 0.04031 0.06557 0.10646 1.91455 A15 1.56485 0.00225 0.00905 -0.00505 0.00403 1.56889 A16 2.00719 -0.00255 -0.00249 -0.02867 -0.04607 1.96112 A17 2.06653 -0.00317 -0.01327 -0.02123 -0.03843 2.02811 A18 2.07239 -0.00362 -0.01789 -0.02145 -0.04459 2.02781 A19 1.57674 -0.00225 -0.00905 0.00505 -0.00403 1.57271 A20 1.79778 0.01078 0.05078 0.05998 0.11049 1.90827 A21 1.82637 0.00806 0.02594 0.06465 0.09006 1.91643 A22 2.06305 -0.00256 -0.01050 -0.02135 -0.03610 2.02695 A23 2.05766 -0.00201 -0.00591 -0.02170 -0.03080 2.02686 A24 2.02739 -0.00448 -0.01699 -0.02782 -0.05978 1.96761 D1 2.58310 -0.01835 -0.07448 -0.14184 -0.21107 2.37203 D2 0.00652 -0.00004 -0.00211 0.00115 -0.00127 0.00526 D3 -1.83232 -0.01070 -0.05174 -0.06827 -0.11722 -1.94953 D4 -0.00360 -0.00001 0.00094 -0.00045 0.00073 -0.00287 D5 -2.58017 0.01830 0.07331 0.14254 0.21053 -2.36964 D6 1.86418 0.00764 0.02369 0.07313 0.09458 1.95875 D7 -1.86777 -0.00765 -0.02274 -0.07358 -0.09385 -1.96162 D8 1.83884 0.01067 0.04962 0.06942 0.11595 1.95479 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00530 -0.00004 0.00235 0.00103 0.00327 -0.00203 D11 -2.11775 -0.00380 -0.01850 -0.02772 -0.05034 -2.16810 D12 2.07880 -0.00179 -0.00660 -0.01263 -0.02154 2.05726 D13 2.12178 0.00331 0.01380 0.02500 0.04340 2.16518 D14 0.00933 -0.00046 -0.00706 -0.00375 -0.01022 -0.00089 D15 -2.07730 0.00155 0.00484 0.01134 0.01858 -2.05872 D16 -2.08410 0.00175 0.00895 0.01366 0.02482 -2.05929 D17 2.08663 -0.00201 -0.01190 -0.01509 -0.02880 2.05783 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.07880 0.00179 0.00660 0.01263 0.02154 -2.05726 D21 2.07730 -0.00155 -0.00484 -0.01134 -0.01858 2.05872 D22 2.08410 -0.00175 -0.00895 -0.01366 -0.02482 2.05929 D23 0.00530 0.00004 -0.00235 -0.00103 -0.00327 0.00203 D24 -2.12178 -0.00331 -0.01380 -0.02500 -0.04340 -2.16518 D25 -2.08663 0.00201 0.01190 0.01509 0.02880 -2.05783 D26 2.11775 0.00380 0.01850 0.02772 0.05034 2.16810 D27 -0.00933 0.00046 0.00706 0.00375 0.01022 0.00089 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.83232 0.01070 0.05174 0.06827 0.11722 1.94953 D30 -1.86418 -0.00764 -0.02369 -0.07313 -0.09458 -1.95875 D31 1.86777 0.00765 0.02274 0.07358 0.09385 1.96162 D32 -2.58310 0.01835 0.07448 0.14184 0.21107 -2.37203 D33 0.00360 0.00001 -0.00094 0.00045 -0.00073 0.00287 D34 -1.83884 -0.01067 -0.04962 -0.06942 -0.11595 -1.95479 D35 -0.00652 0.00004 0.00211 -0.00115 0.00127 -0.00526 D36 2.58017 -0.01830 -0.07331 -0.14254 -0.21053 2.36964 Item Value Threshold Converged? Maximum Force 0.027333 0.000450 NO RMS Force 0.008661 0.000300 NO Maximum Displacement 0.115242 0.001800 NO RMS Displacement 0.042407 0.001200 NO Predicted change in Energy=-3.167844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562400 -2.073790 -0.288275 2 1 0 -1.024781 -2.920103 -0.688659 3 1 0 -2.580185 -2.021980 -0.640683 4 6 0 -0.796983 -0.749558 -0.242020 5 1 0 -1.337107 0.123585 -0.567709 6 1 0 0.213842 -0.770700 -0.617778 7 6 0 -1.545368 -2.141992 1.282996 8 1 0 -1.005244 -3.015135 1.608684 9 1 0 -2.556192 -2.120851 1.658754 10 6 0 -0.779951 -0.817760 1.329251 11 1 0 -1.317569 0.028553 1.729635 12 1 0 0.237834 -0.869570 1.681659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079624 0.000000 3 H 1.078314 1.796721 0.000000 4 C 1.530226 2.227700 2.226611 0.000000 5 H 2.226499 3.062061 2.480729 1.077119 0.000000 6 H 2.227476 2.481763 3.061504 1.078613 1.791003 7 C 1.572843 2.182634 2.187645 2.196503 2.932801 8 H 2.189751 2.299391 2.920009 2.932801 3.833847 9 H 2.186495 2.914510 2.301687 2.930563 3.388332 10 C 2.192311 2.924337 2.927734 1.572843 2.189751 11 H 2.924337 3.824715 3.378948 2.182634 2.299391 12 H 2.927734 3.378948 3.829171 2.187645 2.920009 6 7 8 9 10 6 H 0.000000 7 C 2.930563 0.000000 8 H 3.388332 1.077119 0.000000 9 H 3.831265 1.078613 1.791003 0.000000 10 C 2.186495 1.530226 2.226499 2.227476 0.000000 11 H 2.914510 2.227700 3.062061 2.481763 1.079624 12 H 2.301687 2.226611 2.480729 3.061504 1.078314 11 12 11 H 0.000000 12 H 1.796721 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391224 -0.628015 -0.808763 2 1 0 0.146394 -1.474328 -1.209147 3 1 0 -1.409009 -0.576205 -1.161171 4 6 0 0.374192 0.696217 -0.762508 5 1 0 -0.165932 1.569360 -1.088197 6 1 0 1.385017 0.675076 -1.138266 7 6 0 -0.374192 -0.696217 0.762508 8 1 0 0.165932 -1.569360 1.088197 9 1 0 -1.385017 -0.675076 1.138266 10 6 0 0.391224 0.628015 0.808763 11 1 0 -0.146394 1.474328 1.209147 12 1 0 1.409009 0.576205 1.161171 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7987596 10.7447178 6.2498611 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.2815840162 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.222228372 A.U. after 11 cycles Convg = 0.2140D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009600459 -0.020363051 0.009868628 2 1 -0.002225304 0.003516333 -0.011040001 3 1 0.002619708 -0.000005378 -0.010714856 4 6 0.011827932 0.016208855 0.011472566 5 1 0.000698785 -0.001085634 -0.010441403 6 1 -0.002888725 0.000323225 -0.010630691 7 6 -0.011827932 -0.016208855 -0.011472566 8 1 -0.000698785 0.001085634 0.010441403 9 1 0.002888725 -0.000323225 0.010630691 10 6 0.009600459 0.020363051 -0.009868628 11 1 0.002225304 -0.003516333 0.011040001 12 1 -0.002619708 0.000005378 0.010714856 ------------------------------------------------------------------- Cartesian Forces: Max 0.020363051 RMS 0.009520385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018722748 RMS 0.004961149 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.09D-02 DEPred=-3.17D-02 R= 9.75D-01 SS= 1.41D+00 RLast= 6.96D-01 DXNew= 1.4270D+00 2.0873D+00 Trust test= 9.75D-01 RLast= 6.96D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.03849 0.04468 0.04991 0.06247 0.06591 Eigenvalues --- 0.06620 0.07465 0.07738 0.08303 0.09284 Eigenvalues --- 0.09286 0.10225 0.10423 0.10448 0.10481 Eigenvalues --- 0.11280 0.11457 0.21821 0.22173 0.37143 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37646 0.45652 0.50636 1.86159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.43918214D-03 EMin= 3.84874178D-02 Quartic linear search produced a step of 0.36402. Iteration 1 RMS(Cart)= 0.04606479 RMS(Int)= 0.00329966 Iteration 2 RMS(Cart)= 0.00161443 RMS(Int)= 0.00287563 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00287563 ClnCor: largest displacement from symmetrization is 2.15D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04019 0.00023 0.00351 0.00055 0.00406 2.04425 R2 2.03772 0.00103 0.00263 0.00130 0.00393 2.04165 R3 2.89171 0.01872 0.01421 0.03509 0.04930 2.94101 R4 2.97224 0.01070 -0.08072 0.08811 0.00739 2.97963 R5 2.03546 0.00193 0.00098 0.00265 0.00364 2.03910 R6 2.03828 0.00099 0.00216 0.00109 0.00325 2.04153 R7 2.97224 0.01070 -0.08072 0.08811 0.00739 2.97963 R8 2.03546 0.00193 0.00098 0.00265 0.00364 2.03910 R9 2.03828 0.00099 0.00216 0.00109 0.00325 2.04153 R10 2.89171 0.01872 0.01421 0.03509 0.04930 2.94101 R11 2.04019 0.00023 0.00351 0.00055 0.00406 2.04425 R12 2.03772 0.00103 0.00263 0.00130 0.00393 2.04165 A1 1.96761 -0.00350 -0.02176 -0.02024 -0.05205 1.91556 A2 2.02695 -0.00174 -0.01314 -0.01375 -0.02923 1.99772 A3 1.90827 0.00534 0.04022 0.03265 0.07259 1.98085 A4 2.02686 -0.00154 -0.01121 -0.01287 -0.02602 2.00084 A5 1.91643 0.00465 0.03278 0.03093 0.06327 1.97970 A6 1.57271 -0.00083 -0.00147 -0.00081 -0.00231 1.57040 A7 2.02811 -0.00201 -0.01399 -0.01368 -0.02988 1.99822 A8 2.02781 -0.00210 -0.01623 -0.01362 -0.03246 1.99534 A9 1.56889 0.00083 0.00147 0.00081 0.00231 1.57119 A10 1.96112 -0.00278 -0.01677 -0.01819 -0.04520 1.91592 A11 1.92053 0.00386 0.03148 0.02912 0.06036 1.98089 A12 1.91455 0.00449 0.03875 0.03036 0.06907 1.98362 A13 1.92053 0.00386 0.03148 0.02912 0.06036 1.98089 A14 1.91455 0.00449 0.03875 0.03036 0.06907 1.98362 A15 1.56889 0.00083 0.00147 0.00081 0.00231 1.57119 A16 1.96112 -0.00278 -0.01677 -0.01819 -0.04520 1.91592 A17 2.02811 -0.00201 -0.01399 -0.01368 -0.02988 1.99822 A18 2.02781 -0.00210 -0.01623 -0.01362 -0.03246 1.99534 A19 1.57271 -0.00083 -0.00147 -0.00081 -0.00231 1.57040 A20 1.90827 0.00534 0.04022 0.03265 0.07259 1.98085 A21 1.91643 0.00465 0.03278 0.03093 0.06327 1.97970 A22 2.02695 -0.00174 -0.01314 -0.01375 -0.02923 1.99772 A23 2.02686 -0.00154 -0.01121 -0.01287 -0.02602 2.00084 A24 1.96761 -0.00350 -0.02176 -0.02024 -0.05205 1.91556 D1 2.37203 -0.00967 -0.07683 -0.06445 -0.13728 2.23475 D2 0.00526 -0.00015 -0.00046 -0.00168 -0.00228 0.00298 D3 -1.94953 -0.00526 -0.04267 -0.03379 -0.07440 -2.02394 D4 -0.00287 0.00010 0.00027 0.00131 0.00171 -0.00116 D5 -2.36964 0.00962 0.07664 0.06408 0.13671 -2.23293 D6 1.95875 0.00451 0.03443 0.03198 0.06458 2.02334 D7 -1.96162 -0.00441 -0.03416 -0.03067 -0.06287 -2.02450 D8 1.95479 0.00511 0.04221 0.03211 0.07212 2.02691 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00203 -0.00011 0.00119 -0.00012 0.00108 -0.00095 D11 -2.16810 -0.00229 -0.01833 -0.01767 -0.03863 -2.20672 D12 2.05726 -0.00120 -0.00784 -0.00900 -0.01820 2.03906 D13 2.16518 0.00220 0.01580 0.01714 0.03573 2.20091 D14 -0.00089 0.00001 -0.00372 -0.00041 -0.00398 -0.00487 D15 -2.05872 0.00111 0.00676 0.00826 0.01645 -2.04227 D16 -2.05929 0.00109 0.00903 0.00888 0.01928 -2.04001 D17 2.05783 -0.00109 -0.01048 -0.00867 -0.02043 2.03740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.05726 0.00120 0.00784 0.00900 0.01820 -2.03906 D21 2.05872 -0.00111 -0.00676 -0.00826 -0.01645 2.04227 D22 2.05929 -0.00109 -0.00903 -0.00888 -0.01928 2.04001 D23 0.00203 0.00011 -0.00119 0.00012 -0.00108 0.00095 D24 -2.16518 -0.00220 -0.01580 -0.01714 -0.03573 -2.20091 D25 -2.05783 0.00109 0.01048 0.00867 0.02043 -2.03740 D26 2.16810 0.00229 0.01833 0.01767 0.03863 2.20672 D27 0.00089 -0.00001 0.00372 0.00041 0.00398 0.00487 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.94953 0.00526 0.04267 0.03379 0.07440 2.02394 D30 -1.95875 -0.00451 -0.03443 -0.03198 -0.06458 -2.02334 D31 1.96162 0.00441 0.03416 0.03067 0.06287 2.02450 D32 -2.37203 0.00967 0.07683 0.06445 0.13728 -2.23475 D33 0.00287 -0.00010 -0.00027 -0.00131 -0.00171 0.00116 D34 -1.95479 -0.00511 -0.04221 -0.03211 -0.07212 -2.02691 D35 -0.00526 0.00015 0.00046 0.00168 0.00228 -0.00298 D36 2.36964 -0.00962 -0.07664 -0.06408 -0.13671 2.23293 Item Value Threshold Converged? Maximum Force 0.018723 0.000450 NO RMS Force 0.004961 0.000300 NO Maximum Displacement 0.138380 0.001800 NO RMS Displacement 0.045841 0.001200 NO Predicted change in Energy=-8.208259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567922 -2.086573 -0.291621 2 1 0 -1.029507 -2.898477 -0.761887 3 1 0 -2.561891 -2.017277 -0.709324 4 6 0 -0.789312 -0.739912 -0.242743 5 1 0 -1.333695 0.105947 -0.633265 6 1 0 0.194501 -0.778312 -0.687444 7 6 0 -1.553039 -2.151638 1.283719 8 1 0 -1.008656 -2.997498 1.674241 9 1 0 -2.536852 -2.113238 1.728420 10 6 0 -0.774429 -0.804977 1.332597 11 1 0 -1.312844 0.006927 1.802862 12 1 0 0.219540 -0.874273 1.750300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081770 0.000000 3 H 1.080395 1.768467 0.000000 4 C 1.556315 2.233070 2.234143 0.000000 5 H 2.231307 3.022522 2.454044 1.079045 0.000000 6 H 2.230326 2.449252 3.022120 1.080334 1.766418 7 C 1.576754 2.239723 2.237869 2.215025 2.969786 8 H 2.237672 2.438228 3.009112 2.969786 3.880928 9 H 2.240558 3.015015 2.439760 2.970758 3.456866 10 C 2.215898 2.972317 2.972227 1.576754 2.237672 11 H 2.972317 3.885818 3.459566 2.239723 2.438228 12 H 2.972227 3.459566 3.884915 2.237869 3.009112 6 7 8 9 10 6 H 0.000000 7 C 2.970758 0.000000 8 H 3.456866 1.079045 0.000000 9 H 3.883131 1.080334 1.766418 0.000000 10 C 2.240558 1.556315 2.231307 2.230326 0.000000 11 H 3.015015 2.233070 3.022522 2.449252 1.081770 12 H 2.439760 2.234143 2.454044 3.022120 1.080395 11 12 11 H 0.000000 12 H 1.768467 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396746 -0.640798 -0.812109 2 1 0 0.141668 -1.452702 -1.282375 3 1 0 -1.390716 -0.571502 -1.229812 4 6 0 0.381863 0.705863 -0.763231 5 1 0 -0.162519 1.551723 -1.153753 6 1 0 1.365676 0.667463 -1.207932 7 6 0 -0.381863 -0.705863 0.763231 8 1 0 0.162519 -1.551723 1.153753 9 1 0 -1.365676 -0.667463 1.207932 10 6 0 0.396746 0.640798 0.812109 11 1 0 -0.141668 1.452702 1.282375 12 1 0 1.390716 0.571502 1.229812 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6448132 10.5021375 6.0885409 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.1153589148 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.230187914 A.U. after 9 cycles Convg = 0.3821D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003580459 -0.007330517 0.003361335 2 1 -0.000726264 0.001132814 -0.000688295 3 1 0.000518936 0.000237994 -0.001378326 4 6 0.003771864 0.005484335 0.003640840 5 1 -0.000263269 0.000450161 -0.001578290 6 1 -0.000256309 0.000275819 -0.000876591 7 6 -0.003771864 -0.005484335 -0.003640840 8 1 0.000263269 -0.000450161 0.001578290 9 1 0.000256309 -0.000275819 0.000876591 10 6 0.003580459 0.007330517 -0.003361335 11 1 0.000726264 -0.001132814 0.000688295 12 1 -0.000518936 -0.000237994 0.001378326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330517 RMS 0.002824483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007024620 RMS 0.001272151 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.96D-03 DEPred=-8.21D-03 R= 9.70D-01 SS= 1.41D+00 RLast= 4.22D-01 DXNew= 2.4000D+00 1.2660D+00 Trust test= 9.70D-01 RLast= 4.22D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.03860 0.04497 0.05507 0.06755 0.07041 Eigenvalues --- 0.07072 0.07541 0.07668 0.08299 0.09091 Eigenvalues --- 0.09460 0.09821 0.10081 0.10107 0.10156 Eigenvalues --- 0.11207 0.11444 0.21652 0.22269 0.37162 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37578 0.45511 0.47723 1.86651 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28819494D-04 EMin= 3.86011188D-02 Quartic linear search produced a step of 0.16725. Iteration 1 RMS(Cart)= 0.00631229 RMS(Int)= 0.00031128 Iteration 2 RMS(Cart)= 0.00005545 RMS(Int)= 0.00030630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030630 ClnCor: largest displacement from symmetrization is 1.63D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04425 -0.00091 0.00068 -0.00271 -0.00203 2.04222 R2 2.04165 0.00007 0.00066 0.00004 0.00070 2.04235 R3 2.94101 0.00702 0.00825 0.01075 0.01899 2.96000 R4 2.97963 -0.00123 0.00124 -0.01548 -0.01424 2.96539 R5 2.03910 0.00106 0.00061 0.00272 0.00333 2.04243 R6 2.04153 0.00012 0.00054 0.00017 0.00071 2.04225 R7 2.97963 -0.00123 0.00124 -0.01548 -0.01424 2.96539 R8 2.03910 0.00106 0.00061 0.00272 0.00333 2.04243 R9 2.04153 0.00012 0.00054 0.00017 0.00071 2.04225 R10 2.94101 0.00702 0.00825 0.01075 0.01899 2.96000 R11 2.04425 -0.00091 0.00068 -0.00271 -0.00203 2.04222 R12 2.04165 0.00007 0.00066 0.00004 0.00070 2.04235 A1 1.91556 -0.00039 -0.00871 -0.00060 -0.01042 1.90514 A2 1.99772 -0.00027 -0.00489 -0.00089 -0.00600 1.99172 A3 1.98085 0.00039 0.01214 -0.00070 0.01140 1.99225 A4 2.00084 -0.00038 -0.00435 -0.00243 -0.00699 1.99385 A5 1.97970 0.00067 0.01058 0.00370 0.01424 1.99394 A6 1.57040 0.00014 -0.00039 0.00134 0.00095 1.57136 A7 1.99822 -0.00019 -0.00500 -0.00026 -0.00546 1.99276 A8 1.99534 -0.00005 -0.00543 0.00141 -0.00424 1.99111 A9 1.57119 -0.00014 0.00039 -0.00134 -0.00095 1.57024 A10 1.91592 -0.00047 -0.00756 -0.00072 -0.00934 1.90659 A11 1.98089 0.00064 0.01010 0.00295 0.01302 1.99392 A12 1.98362 0.00033 0.01155 -0.00201 0.00952 1.99315 A13 1.98089 0.00064 0.01010 0.00295 0.01302 1.99392 A14 1.98362 0.00033 0.01155 -0.00201 0.00952 1.99315 A15 1.57119 -0.00014 0.00039 -0.00134 -0.00095 1.57024 A16 1.91592 -0.00047 -0.00756 -0.00072 -0.00934 1.90659 A17 1.99822 -0.00019 -0.00500 -0.00026 -0.00546 1.99276 A18 1.99534 -0.00005 -0.00543 0.00141 -0.00424 1.99111 A19 1.57040 0.00014 -0.00039 0.00134 0.00095 1.57136 A20 1.98085 0.00039 0.01214 -0.00070 0.01140 1.99225 A21 1.97970 0.00067 0.01058 0.00370 0.01424 1.99394 A22 1.99772 -0.00027 -0.00489 -0.00089 -0.00600 1.99172 A23 2.00084 -0.00038 -0.00435 -0.00243 -0.00699 1.99385 A24 1.91556 -0.00039 -0.00871 -0.00060 -0.01042 1.90514 D1 2.23475 -0.00105 -0.02296 -0.00227 -0.02479 2.20996 D2 0.00298 -0.00015 -0.00038 -0.00230 -0.00267 0.00030 D3 -2.02394 -0.00045 -0.01244 0.00031 -0.01191 -2.03585 D4 -0.00116 0.00013 0.00029 0.00171 0.00199 0.00084 D5 -2.23293 0.00102 0.02286 0.00168 0.02411 -2.20882 D6 2.02334 0.00073 0.01080 0.00429 0.01487 2.03821 D7 -2.02450 -0.00061 -0.01052 -0.00258 -0.01288 -2.03738 D8 2.02691 0.00029 0.01206 -0.00261 0.00923 2.03615 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00095 -0.00001 0.00018 -0.00020 -0.00002 -0.00097 D11 -2.20672 -0.00020 -0.00646 -0.00002 -0.00677 -2.21349 D12 2.03906 -0.00015 -0.00304 -0.00049 -0.00369 2.03537 D13 2.20091 0.00034 0.00598 0.00153 0.00780 2.20871 D14 -0.00487 0.00016 -0.00067 0.00171 0.00106 -0.00381 D15 -2.04227 0.00021 0.00275 0.00124 0.00414 -2.03813 D16 -2.04001 0.00014 0.00322 0.00029 0.00366 -2.03634 D17 2.03740 -0.00005 -0.00342 0.00047 -0.00308 2.03432 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.03906 0.00015 0.00304 0.00049 0.00369 -2.03537 D21 2.04227 -0.00021 -0.00275 -0.00124 -0.00414 2.03813 D22 2.04001 -0.00014 -0.00322 -0.00029 -0.00366 2.03634 D23 0.00095 0.00001 -0.00018 0.00020 0.00002 0.00097 D24 -2.20091 -0.00034 -0.00598 -0.00153 -0.00780 -2.20871 D25 -2.03740 0.00005 0.00342 -0.00047 0.00308 -2.03432 D26 2.20672 0.00020 0.00646 0.00002 0.00677 2.21349 D27 0.00487 -0.00016 0.00067 -0.00171 -0.00106 0.00381 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.02394 0.00045 0.01244 -0.00031 0.01191 2.03585 D30 -2.02334 -0.00073 -0.01080 -0.00429 -0.01487 -2.03821 D31 2.02450 0.00061 0.01052 0.00258 0.01288 2.03738 D32 -2.23475 0.00105 0.02296 0.00227 0.02479 -2.20996 D33 0.00116 -0.00013 -0.00029 -0.00171 -0.00199 -0.00084 D34 -2.02691 -0.00029 -0.01206 0.00261 -0.00923 -2.03615 D35 -0.00298 0.00015 0.00038 0.00230 0.00267 -0.00030 D36 2.23293 -0.00102 -0.02286 -0.00168 -0.02411 2.20882 Item Value Threshold Converged? Maximum Force 0.007025 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.019170 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy=-2.788211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570813 -2.090926 -0.287205 2 1 0 -1.032959 -2.895272 -0.768497 3 1 0 -2.559059 -2.017203 -0.718468 4 6 0 -0.787200 -0.735498 -0.239606 5 1 0 -1.332745 0.105613 -0.643409 6 1 0 0.192276 -0.776181 -0.694476 7 6 0 -1.555151 -2.156052 1.280581 8 1 0 -1.009606 -2.997163 1.684385 9 1 0 -2.534626 -2.115369 1.735451 10 6 0 -0.771538 -0.800624 1.328180 11 1 0 -1.309392 0.003722 1.809472 12 1 0 0.216709 -0.874347 1.759444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080695 0.000000 3 H 1.080766 1.761389 0.000000 4 C 1.566365 2.237129 2.238652 0.000000 5 H 2.237932 3.018415 2.452719 1.080807 0.000000 6 H 2.236717 2.448923 3.018370 1.080710 1.762344 7 C 1.569216 2.240056 2.241274 2.217812 2.977639 8 H 2.241291 2.455108 3.022388 2.977639 3.892333 9 H 2.240685 3.022087 2.456004 2.976305 3.469331 10 C 2.216571 2.975222 2.977258 1.569216 2.241291 11 H 2.975222 3.889281 3.469336 2.240056 2.455108 12 H 2.977258 3.469336 3.892436 2.241274 3.022388 6 7 8 9 10 6 H 0.000000 7 C 2.976305 0.000000 8 H 3.469331 1.080807 0.000000 9 H 3.890239 1.080710 1.762344 0.000000 10 C 2.240685 1.566365 2.237932 2.236717 0.000000 11 H 3.022087 2.237129 3.018415 2.448923 1.080695 12 H 2.456004 2.238652 2.452719 3.018370 1.080766 11 12 11 H 0.000000 12 H 1.761389 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399637 -0.645151 -0.807692 2 1 0 0.138216 -1.449497 -1.288984 3 1 0 -1.387884 -0.571428 -1.238956 4 6 0 0.383976 0.710277 -0.760093 5 1 0 -0.161569 1.551388 -1.163897 6 1 0 1.363451 0.669594 -1.214963 7 6 0 -0.383976 -0.710277 0.760093 8 1 0 0.161569 -1.551388 1.163897 9 1 0 -1.363451 -0.669594 1.214963 10 6 0 0.399637 0.645151 0.807692 11 1 0 -0.138216 1.449497 1.288984 12 1 0 1.387884 0.571428 1.238956 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5718463 10.5371155 6.0704588 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.9946564396 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.230475838 A.U. after 9 cycles Convg = 0.5591D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001369249 -0.002499866 -0.001641120 2 1 0.000195295 -0.000017606 0.000221754 3 1 -0.000049639 0.000244703 0.000340424 4 6 0.001202770 0.002062144 -0.001337241 5 1 -0.000083501 -0.000062450 0.000336894 6 1 0.000076054 -0.000040009 0.000264134 7 6 -0.001202770 -0.002062144 0.001337241 8 1 0.000083501 0.000062450 -0.000336894 9 1 -0.000076054 0.000040009 -0.000264134 10 6 0.001369249 0.002499866 0.001641120 11 1 -0.000195295 0.000017606 -0.000221754 12 1 0.000049639 -0.000244703 -0.000340424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499866 RMS 0.001021223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002441510 RMS 0.000445286 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.88D-04 DEPred=-2.79D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 8.35D-02 DXNew= 2.4000D+00 2.5048D-01 Trust test= 1.03D+00 RLast= 8.35D-02 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.03851 0.04502 0.06351 0.06847 0.07128 Eigenvalues --- 0.07150 0.07564 0.07659 0.08299 0.09045 Eigenvalues --- 0.09501 0.09739 0.10018 0.10041 0.10174 Eigenvalues --- 0.11191 0.11440 0.21626 0.22402 0.37110 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37539 0.39839 0.45417 1.87010 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.38958549D-05 EMin= 3.85140287D-02 Quartic linear search produced a step of 0.02801. Iteration 1 RMS(Cart)= 0.00139172 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 2.62D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00001 -0.00006 0.00000 -0.00005 2.04216 R2 2.04235 -0.00007 0.00002 -0.00022 -0.00020 2.04215 R3 2.96000 0.00244 0.00053 0.00565 0.00618 2.96618 R4 2.96539 0.00090 -0.00040 0.00524 0.00484 2.97023 R5 2.04243 -0.00013 0.00009 -0.00037 -0.00027 2.04216 R6 2.04225 -0.00004 0.00002 -0.00013 -0.00011 2.04214 R7 2.96539 0.00090 -0.00040 0.00524 0.00484 2.97023 R8 2.04243 -0.00013 0.00009 -0.00037 -0.00027 2.04216 R9 2.04225 -0.00004 0.00002 -0.00013 -0.00011 2.04214 R10 2.96000 0.00244 0.00053 0.00565 0.00618 2.96618 R11 2.04222 0.00001 -0.00006 0.00000 -0.00005 2.04216 R12 2.04235 -0.00007 0.00002 -0.00022 -0.00020 2.04215 A1 1.90514 0.00017 -0.00029 0.00194 0.00164 1.90678 A2 1.99172 0.00002 -0.00017 -0.00002 -0.00019 1.99154 A3 1.99225 -0.00004 0.00032 -0.00028 0.00003 1.99229 A4 1.99385 0.00000 -0.00020 -0.00028 -0.00048 1.99337 A5 1.99394 -0.00009 0.00040 -0.00126 -0.00086 1.99308 A6 1.57136 -0.00011 0.00003 -0.00068 -0.00065 1.57071 A7 1.99276 -0.00001 -0.00015 0.00006 -0.00010 1.99267 A8 1.99111 0.00000 -0.00012 0.00019 0.00007 1.99118 A9 1.57024 0.00011 -0.00003 0.00068 0.00065 1.57089 A10 1.90659 0.00016 -0.00026 0.00144 0.00117 1.90776 A11 1.99392 -0.00017 0.00036 -0.00169 -0.00133 1.99259 A12 1.99315 -0.00012 0.00027 -0.00098 -0.00072 1.99243 A13 1.99392 -0.00017 0.00036 -0.00169 -0.00133 1.99259 A14 1.99315 -0.00012 0.00027 -0.00098 -0.00072 1.99243 A15 1.57024 0.00011 -0.00003 0.00068 0.00065 1.57089 A16 1.90659 0.00016 -0.00026 0.00144 0.00117 1.90776 A17 1.99276 -0.00001 -0.00015 0.00006 -0.00010 1.99267 A18 1.99111 0.00000 -0.00012 0.00019 0.00007 1.99118 A19 1.57136 -0.00011 0.00003 -0.00068 -0.00065 1.57071 A20 1.99225 -0.00004 0.00032 -0.00028 0.00003 1.99229 A21 1.99394 -0.00009 0.00040 -0.00126 -0.00086 1.99308 A22 1.99172 0.00002 -0.00017 -0.00002 -0.00019 1.99154 A23 1.99385 0.00000 -0.00020 -0.00028 -0.00048 1.99337 A24 1.90514 0.00017 -0.00029 0.00194 0.00164 1.90678 D1 2.20996 0.00023 -0.00069 0.00220 0.00151 2.21147 D2 0.00030 0.00001 -0.00007 -0.00006 -0.00013 0.00017 D3 -2.03585 0.00009 -0.00033 0.00066 0.00033 -2.03552 D4 0.00084 -0.00003 0.00006 -0.00028 -0.00022 0.00061 D5 -2.20882 -0.00024 0.00068 -0.00254 -0.00186 -2.21069 D6 2.03821 -0.00016 0.00042 -0.00182 -0.00140 2.03681 D7 -2.03738 0.00014 -0.00036 0.00154 0.00118 -2.03620 D8 2.03615 -0.00008 0.00026 -0.00072 -0.00046 2.03569 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00097 -0.00006 0.00000 -0.00045 -0.00045 -0.00142 D11 -2.21349 -0.00002 -0.00019 -0.00009 -0.00028 -2.21377 D12 2.03537 -0.00005 -0.00010 -0.00042 -0.00053 2.03484 D13 2.20871 0.00007 0.00022 0.00092 0.00114 2.20985 D14 -0.00381 0.00011 0.00003 0.00128 0.00131 -0.00250 D15 -2.03813 0.00008 0.00012 0.00094 0.00106 -2.03707 D16 -2.03634 -0.00001 0.00010 -0.00002 0.00008 -2.03627 D17 2.03432 0.00003 -0.00009 0.00034 0.00025 2.03457 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.03537 0.00005 0.00010 0.00042 0.00053 -2.03484 D21 2.03813 -0.00008 -0.00012 -0.00094 -0.00106 2.03707 D22 2.03634 0.00001 -0.00010 0.00002 -0.00008 2.03627 D23 0.00097 0.00006 0.00000 0.00045 0.00045 0.00142 D24 -2.20871 -0.00007 -0.00022 -0.00092 -0.00114 -2.20985 D25 -2.03432 -0.00003 0.00009 -0.00034 -0.00025 -2.03457 D26 2.21349 0.00002 0.00019 0.00009 0.00028 2.21377 D27 0.00381 -0.00011 -0.00003 -0.00128 -0.00131 0.00250 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.03585 -0.00009 0.00033 -0.00066 -0.00033 2.03552 D30 -2.03821 0.00016 -0.00042 0.00182 0.00140 -2.03681 D31 2.03738 -0.00014 0.00036 -0.00154 -0.00118 2.03620 D32 -2.20996 -0.00023 0.00069 -0.00220 -0.00151 -2.21147 D33 -0.00084 0.00003 -0.00006 0.00028 0.00022 -0.00061 D34 -2.03615 0.00008 -0.00026 0.00072 0.00046 -2.03569 D35 -0.00030 -0.00001 0.00007 0.00006 0.00013 -0.00017 D36 2.20882 0.00024 -0.00068 0.00254 0.00186 2.21069 Item Value Threshold Converged? Maximum Force 0.002442 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.003380 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-2.216627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571652 -2.092715 -0.288685 2 1 0 -1.033371 -2.896973 -0.769584 3 1 0 -2.560136 -2.018241 -0.719014 4 6 0 -0.786448 -0.734438 -0.240718 5 1 0 -1.332346 0.106717 -0.643567 6 1 0 0.193299 -0.775123 -0.694866 7 6 0 -1.555902 -2.157112 1.281694 8 1 0 -1.010005 -2.998267 1.684542 9 1 0 -2.535650 -2.116427 1.735842 10 6 0 -0.770699 -0.798835 1.329661 11 1 0 -1.308979 0.005423 1.810560 12 1 0 0.217785 -0.873309 1.759989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080667 0.000000 3 H 1.080661 1.762310 0.000000 4 C 1.569637 2.239917 2.241179 0.000000 5 H 2.240693 3.021162 2.455322 1.080663 0.000000 6 H 2.239661 2.452050 3.021147 1.080653 1.762914 7 C 1.571778 2.242359 2.242900 2.221216 2.980189 8 H 2.242565 2.456327 3.023316 2.980189 3.894216 9 H 2.242446 3.023781 2.456940 2.979327 3.471584 10 C 2.221417 2.979598 2.980957 1.571778 2.242565 11 H 2.979598 3.893199 3.472657 2.242359 2.456327 12 H 2.980957 3.472657 3.895275 2.242900 3.023316 6 7 8 9 10 6 H 0.000000 7 C 2.979327 0.000000 8 H 3.471584 1.080663 0.000000 9 H 3.892891 1.080653 1.762914 0.000000 10 C 2.242446 1.569637 2.240693 2.239661 0.000000 11 H 3.023781 2.239917 3.021162 2.452050 1.080667 12 H 2.456940 2.241179 2.455322 3.021147 1.080661 11 12 11 H 0.000000 12 H 1.762310 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400477 -0.646940 -0.809173 2 1 0 0.137804 -1.451198 -1.290072 3 1 0 -1.388960 -0.572466 -1.239501 4 6 0 0.384727 0.711337 -0.761206 5 1 0 -0.161170 1.552492 -1.164055 6 1 0 1.364474 0.670652 -1.215354 7 6 0 -0.384727 -0.711337 0.761206 8 1 0 0.161170 -1.552492 1.164055 9 1 0 -1.364474 -0.670652 1.215354 10 6 0 0.400477 0.646940 0.809173 11 1 0 -0.137804 1.451198 1.290072 12 1 0 1.388960 0.572466 1.239501 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5369930 10.5127481 6.0516541 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.8380220370 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.230502995 A.U. after 7 cycles Convg = 0.9875D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478740 -0.000930497 -0.000146136 2 1 0.000165208 0.000021886 0.000245069 3 1 -0.000033005 0.000242805 0.000265452 4 6 0.000495631 0.000844622 -0.000123101 5 1 -0.000130779 -0.000073411 0.000204980 6 1 0.000042403 -0.000079420 0.000216483 7 6 -0.000495631 -0.000844622 0.000123101 8 1 0.000130779 0.000073411 -0.000204980 9 1 -0.000042403 0.000079420 -0.000216483 10 6 0.000478740 0.000930497 0.000146136 11 1 -0.000165208 -0.000021886 -0.000245069 12 1 0.000033005 -0.000242805 -0.000265452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930497 RMS 0.000367301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000774926 RMS 0.000161185 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.72D-05 DEPred=-2.22D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.4000D+00 3.8944D-02 Trust test= 1.23D+00 RLast= 1.30D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.03851 0.04499 0.06253 0.06847 0.07126 Eigenvalues --- 0.07147 0.07532 0.07564 0.08301 0.09023 Eigenvalues --- 0.09047 0.09515 0.09871 0.10021 0.10044 Eigenvalues --- 0.11190 0.11439 0.21614 0.27430 0.29092 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37344 0.37737 0.45442 1.87218 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.25814890D-06. DIIS coeffs: 1.29387 -0.29387 Iteration 1 RMS(Cart)= 0.00092756 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04216 -0.00004 -0.00002 -0.00017 -0.00018 2.04198 R2 2.04215 -0.00006 -0.00006 -0.00015 -0.00020 2.04195 R3 2.96618 0.00077 0.00182 0.00143 0.00324 2.96943 R4 2.97023 -0.00033 0.00142 -0.00200 -0.00058 2.96965 R5 2.04216 -0.00007 -0.00008 -0.00011 -0.00019 2.04196 R6 2.04214 -0.00005 -0.00003 -0.00012 -0.00016 2.04198 R7 2.97023 -0.00033 0.00142 -0.00200 -0.00058 2.96965 R8 2.04216 -0.00007 -0.00008 -0.00011 -0.00019 2.04196 R9 2.04214 -0.00005 -0.00003 -0.00012 -0.00016 2.04198 R10 2.96618 0.00077 0.00182 0.00143 0.00324 2.96943 R11 2.04216 -0.00004 -0.00002 -0.00017 -0.00018 2.04198 R12 2.04215 -0.00006 -0.00006 -0.00015 -0.00020 2.04195 A1 1.90678 0.00019 0.00048 0.00186 0.00234 1.90912 A2 1.99154 -0.00003 -0.00005 -0.00030 -0.00036 1.99118 A3 1.99229 -0.00010 0.00001 -0.00082 -0.00081 1.99148 A4 1.99337 -0.00006 -0.00014 -0.00076 -0.00090 1.99247 A5 1.99308 -0.00010 -0.00025 -0.00078 -0.00103 1.99205 A6 1.57071 0.00006 -0.00019 0.00034 0.00015 1.57085 A7 1.99267 0.00000 -0.00003 -0.00022 -0.00025 1.99242 A8 1.99118 0.00002 0.00002 0.00010 0.00012 1.99131 A9 1.57089 -0.00006 0.00019 -0.00034 -0.00015 1.57074 A10 1.90776 0.00011 0.00034 0.00120 0.00155 1.90931 A11 1.99259 -0.00005 -0.00039 -0.00043 -0.00082 1.99177 A12 1.99243 -0.00006 -0.00021 -0.00067 -0.00088 1.99155 A13 1.99259 -0.00005 -0.00039 -0.00043 -0.00082 1.99177 A14 1.99243 -0.00006 -0.00021 -0.00067 -0.00088 1.99155 A15 1.57089 -0.00006 0.00019 -0.00034 -0.00015 1.57074 A16 1.90776 0.00011 0.00034 0.00120 0.00155 1.90931 A17 1.99267 0.00000 -0.00003 -0.00022 -0.00025 1.99242 A18 1.99118 0.00002 0.00002 0.00010 0.00012 1.99131 A19 1.57071 0.00006 -0.00019 0.00034 0.00015 1.57085 A20 1.99229 -0.00010 0.00001 -0.00082 -0.00081 1.99148 A21 1.99308 -0.00010 -0.00025 -0.00078 -0.00103 1.99205 A22 1.99154 -0.00003 -0.00005 -0.00030 -0.00036 1.99118 A23 1.99337 -0.00006 -0.00014 -0.00076 -0.00090 1.99247 A24 1.90678 0.00019 0.00048 0.00186 0.00234 1.90912 D1 2.21147 0.00018 0.00044 0.00151 0.00195 2.21342 D2 0.00017 0.00000 -0.00004 -0.00008 -0.00012 0.00005 D3 -2.03552 0.00009 0.00010 0.00081 0.00091 -2.03461 D4 0.00061 -0.00001 -0.00007 -0.00017 -0.00023 0.00038 D5 -2.21069 -0.00019 -0.00055 -0.00176 -0.00231 -2.21300 D6 2.03681 -0.00009 -0.00041 -0.00087 -0.00128 2.03553 D7 -2.03620 0.00009 0.00035 0.00070 0.00104 -2.03515 D8 2.03569 -0.00010 -0.00014 -0.00089 -0.00103 2.03466 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00142 0.00001 -0.00013 0.00016 0.00003 -0.00139 D11 -2.21377 -0.00005 -0.00008 -0.00056 -0.00064 -2.21441 D12 2.03484 -0.00003 -0.00015 -0.00035 -0.00051 2.03434 D13 2.20985 0.00010 0.00033 0.00137 0.00170 2.21155 D14 -0.00250 0.00005 0.00038 0.00064 0.00103 -0.00147 D15 -2.03707 0.00006 0.00031 0.00085 0.00116 -2.03591 D16 -2.03627 0.00004 0.00002 0.00051 0.00054 -2.03573 D17 2.03457 -0.00002 0.00007 -0.00021 -0.00013 2.03444 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.03484 0.00003 0.00015 0.00035 0.00051 -2.03434 D21 2.03707 -0.00006 -0.00031 -0.00085 -0.00116 2.03591 D22 2.03627 -0.00004 -0.00002 -0.00051 -0.00054 2.03573 D23 0.00142 -0.00001 0.00013 -0.00016 -0.00003 0.00139 D24 -2.20985 -0.00010 -0.00033 -0.00137 -0.00170 -2.21155 D25 -2.03457 0.00002 -0.00007 0.00021 0.00013 -2.03444 D26 2.21377 0.00005 0.00008 0.00056 0.00064 2.21441 D27 0.00250 -0.00005 -0.00038 -0.00064 -0.00103 0.00147 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.03552 -0.00009 -0.00010 -0.00081 -0.00091 2.03461 D30 -2.03681 0.00009 0.00041 0.00087 0.00128 -2.03553 D31 2.03620 -0.00009 -0.00035 -0.00070 -0.00104 2.03515 D32 -2.21147 -0.00018 -0.00044 -0.00151 -0.00195 -2.21342 D33 -0.00061 0.00001 0.00007 0.00017 0.00023 -0.00038 D34 -2.03569 0.00010 0.00014 0.00089 0.00103 -2.03466 D35 -0.00017 0.00000 0.00004 0.00008 0.00012 -0.00005 D36 2.21069 0.00019 0.00055 0.00176 0.00231 2.21300 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.002438 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-5.284561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572003 -2.093519 -0.288439 2 1 0 -1.033088 -2.897762 -0.768438 3 1 0 -2.560742 -2.017984 -0.717723 4 6 0 -0.785999 -0.733716 -0.240663 5 1 0 -1.332486 0.107297 -0.642732 6 1 0 0.194091 -0.774569 -0.693858 7 6 0 -1.556351 -2.157835 1.281639 8 1 0 -1.009864 -2.998847 1.683708 9 1 0 -2.536441 -2.116981 1.734834 10 6 0 -0.770348 -0.798031 1.329415 11 1 0 -1.309262 0.006211 1.809414 12 1 0 0.218391 -0.873567 1.758699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080571 0.000000 3 H 1.080553 1.763606 0.000000 4 C 1.571353 2.241137 2.242017 0.000000 5 H 2.241982 3.022552 2.455820 1.080560 0.000000 6 H 2.241223 2.453462 3.022541 1.080570 1.763729 7 C 1.571472 2.241453 2.241831 2.222377 2.980628 8 H 2.241647 2.454339 3.022282 2.980628 3.894167 9 H 2.241501 3.022592 2.454675 2.979943 3.471274 10 C 2.222249 2.979747 2.980700 1.571472 2.241647 11 H 2.979747 3.892898 3.471310 2.241453 2.454339 12 H 2.980700 3.471310 3.894347 2.241831 3.022282 6 7 8 9 10 6 H 0.000000 7 C 2.979943 0.000000 8 H 3.471274 1.080560 0.000000 9 H 3.893125 1.080570 1.763729 0.000000 10 C 2.241501 1.571353 2.241982 2.241223 0.000000 11 H 3.022592 2.241137 3.022552 2.453462 1.080571 12 H 2.454675 2.242017 2.455820 3.022541 1.080553 11 12 11 H 0.000000 12 H 1.763606 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400828 -0.647744 -0.808927 2 1 0 0.138087 -1.451987 -1.288926 3 1 0 -1.389566 -0.572209 -1.238211 4 6 0 0.385176 0.712059 -0.761151 5 1 0 -0.161311 1.553072 -1.163220 6 1 0 1.365266 0.671206 -1.214346 7 6 0 -0.385176 -0.712059 0.761151 8 1 0 0.161311 -1.553072 1.163220 9 1 0 -1.365266 -0.671206 1.214346 10 6 0 0.400828 0.647744 0.808927 11 1 0 -0.138087 1.451987 1.288926 12 1 0 1.389566 0.572209 1.238211 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5191509 10.5181730 6.0486449 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 84 primitive gaussians, 52 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.8084270354 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 52 RedAO= T NBF= 26 26 NBsUse= 52 1.00D-06 NBFU= 26 26 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1777083. SCF Done: E(RHF) = -155.230509050 A.U. after 7 cycles Convg = 0.4963D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015668 -0.000122708 -0.000076935 2 1 0.000048445 0.000016277 0.000063221 3 1 -0.000003880 0.000115070 0.000073024 4 6 0.000073652 0.000073294 -0.000010022 5 1 -0.000086482 -0.000064823 0.000046860 6 1 -0.000000977 -0.000051798 0.000054263 7 6 -0.000073652 -0.000073294 0.000010022 8 1 0.000086482 0.000064823 -0.000046860 9 1 0.000000977 0.000051798 -0.000054263 10 6 0.000015668 0.000122708 0.000076935 11 1 -0.000048445 -0.000016277 -0.000063221 12 1 0.000003880 -0.000115070 -0.000073024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122708 RMS 0.000065329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075924 RMS 0.000030826 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -6.05D-06 DEPred=-5.28D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 9.29D-03 DXNew= 2.4000D+00 2.7869D-02 Trust test= 1.15D+00 RLast= 9.29D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.03849 0.04489 0.05662 0.06847 0.07031 Eigenvalues --- 0.07123 0.07145 0.07565 0.08265 0.08305 Eigenvalues --- 0.09049 0.09520 0.09819 0.10024 0.10047 Eigenvalues --- 0.11191 0.11438 0.21689 0.27279 0.32152 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37412 0.37726 0.45447 1.87350 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.12490757D-07. DIIS coeffs: 1.22580 -0.27456 0.04876 Iteration 1 RMS(Cart)= 0.00029377 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04198 -0.00002 -0.00004 -0.00003 -0.00007 2.04191 R2 2.04195 -0.00002 -0.00004 -0.00003 -0.00007 2.04188 R3 2.96943 -0.00003 0.00043 -0.00023 0.00020 2.96963 R4 2.96965 -0.00008 -0.00037 0.00022 -0.00014 2.96951 R5 2.04196 -0.00002 -0.00003 -0.00005 -0.00008 2.04188 R6 2.04198 -0.00002 -0.00003 -0.00005 -0.00008 2.04190 R7 2.96965 -0.00008 -0.00037 0.00022 -0.00014 2.96951 R8 2.04196 -0.00002 -0.00003 -0.00005 -0.00008 2.04188 R9 2.04198 -0.00002 -0.00003 -0.00005 -0.00008 2.04190 R10 2.96943 -0.00003 0.00043 -0.00023 0.00020 2.96963 R11 2.04198 -0.00002 -0.00004 -0.00003 -0.00007 2.04191 R12 2.04195 -0.00002 -0.00004 -0.00003 -0.00007 2.04188 A1 1.90912 0.00006 0.00045 0.00044 0.00089 1.91001 A2 1.99118 -0.00001 -0.00007 0.00001 -0.00006 1.99112 A3 1.99148 -0.00002 -0.00018 -0.00006 -0.00024 1.99124 A4 1.99247 -0.00003 -0.00018 -0.00022 -0.00039 1.99208 A5 1.99205 -0.00001 -0.00019 -0.00015 -0.00034 1.99171 A6 1.57085 -0.00001 0.00007 -0.00017 -0.00011 1.57075 A7 1.99242 -0.00003 -0.00005 -0.00034 -0.00039 1.99203 A8 1.99131 -0.00002 0.00002 -0.00016 -0.00014 1.99117 A9 1.57074 0.00001 -0.00007 0.00017 0.00011 1.57085 A10 1.90931 0.00005 0.00029 0.00043 0.00072 1.91003 A11 1.99177 -0.00001 -0.00012 -0.00010 -0.00022 1.99155 A12 1.99155 -0.00002 -0.00016 -0.00009 -0.00026 1.99130 A13 1.99177 -0.00001 -0.00012 -0.00010 -0.00022 1.99155 A14 1.99155 -0.00002 -0.00016 -0.00009 -0.00026 1.99130 A15 1.57074 0.00001 -0.00007 0.00017 0.00011 1.57085 A16 1.90931 0.00005 0.00029 0.00043 0.00072 1.91003 A17 1.99242 -0.00003 -0.00005 -0.00034 -0.00039 1.99203 A18 1.99131 -0.00002 0.00002 -0.00016 -0.00014 1.99117 A19 1.57085 -0.00001 0.00007 -0.00017 -0.00011 1.57075 A20 1.99148 -0.00002 -0.00018 -0.00006 -0.00024 1.99124 A21 1.99205 -0.00001 -0.00019 -0.00015 -0.00034 1.99171 A22 1.99118 -0.00001 -0.00007 0.00001 -0.00006 1.99112 A23 1.99247 -0.00003 -0.00018 -0.00022 -0.00039 1.99208 A24 1.90912 0.00006 0.00045 0.00044 0.00089 1.91001 D1 2.21342 0.00004 0.00037 0.00025 0.00062 2.21404 D2 0.00005 0.00001 -0.00002 0.00009 0.00007 0.00012 D3 -2.03461 0.00002 0.00019 0.00015 0.00034 -2.03427 D4 0.00038 -0.00001 -0.00004 -0.00020 -0.00024 0.00014 D5 -2.21300 -0.00004 -0.00043 -0.00035 -0.00078 -2.21378 D6 2.03553 -0.00003 -0.00022 -0.00030 -0.00052 2.03501 D7 -2.03515 0.00002 0.00018 0.00010 0.00028 -2.03488 D8 2.03466 -0.00002 -0.00021 -0.00005 -0.00026 2.03439 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00139 0.00002 0.00003 0.00023 0.00026 -0.00113 D11 -2.21441 -0.00003 -0.00013 -0.00020 -0.00033 -2.21474 D12 2.03434 -0.00002 -0.00009 -0.00009 -0.00018 2.03416 D13 2.21155 0.00007 0.00033 0.00067 0.00100 2.21255 D14 -0.00147 0.00002 0.00017 0.00025 0.00041 -0.00106 D15 -2.03591 0.00004 0.00021 0.00036 0.00057 -2.03534 D16 -2.03573 0.00003 0.00012 0.00031 0.00043 -2.03530 D17 2.03444 -0.00002 -0.00004 -0.00011 -0.00016 2.03428 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.03434 0.00002 0.00009 0.00009 0.00018 -2.03416 D21 2.03591 -0.00004 -0.00021 -0.00036 -0.00057 2.03534 D22 2.03573 -0.00003 -0.00012 -0.00031 -0.00043 2.03530 D23 0.00139 -0.00002 -0.00003 -0.00023 -0.00026 0.00113 D24 -2.21155 -0.00007 -0.00033 -0.00067 -0.00100 -2.21255 D25 -2.03444 0.00002 0.00004 0.00011 0.00016 -2.03428 D26 2.21441 0.00003 0.00013 0.00020 0.00033 2.21474 D27 0.00147 -0.00002 -0.00017 -0.00025 -0.00041 0.00106 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.03461 -0.00002 -0.00019 -0.00015 -0.00034 2.03427 D30 -2.03553 0.00003 0.00022 0.00030 0.00052 -2.03501 D31 2.03515 -0.00002 -0.00018 -0.00010 -0.00028 2.03488 D32 -2.21342 -0.00004 -0.00037 -0.00025 -0.00062 -2.21404 D33 -0.00038 0.00001 0.00004 0.00020 0.00024 -0.00014 D34 -2.03466 0.00002 0.00021 0.00005 0.00026 -2.03439 D35 -0.00005 -0.00001 0.00002 -0.00009 -0.00007 -0.00012 D36 2.21300 0.00004 0.00043 0.00035 0.00078 2.21378 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-3.662199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0806 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0806 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5714 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5715 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0806 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5715 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0806 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0806 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5714 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0806 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3845 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 114.0862 -DE/DX = 0.0 ! ! A3 A(2,1,7) 114.1036 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.1603 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.136 -DE/DX = 0.0 ! ! A6 A(4,1,7) 90.0033 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.157 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.0934 -DE/DX = 0.0 ! ! A9 A(1,4,10) 89.9967 -DE/DX = 0.0 ! ! A10 A(5,4,6) 109.3954 -DE/DX = 0.0001 ! ! A11 A(5,4,10) 114.1203 -DE/DX = 0.0 ! ! A12 A(6,4,10) 114.1076 -DE/DX = 0.0 ! ! A13 A(1,7,8) 114.1203 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.1076 -DE/DX = 0.0 ! ! A15 A(1,7,10) 89.9967 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.3954 -DE/DX = 0.0001 ! ! A17 A(8,7,10) 114.157 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.0934 -DE/DX = 0.0 ! ! A19 A(4,10,7) 90.0033 -DE/DX = 0.0 ! ! A20 A(4,10,11) 114.1036 -DE/DX = 0.0 ! ! A21 A(4,10,12) 114.136 -DE/DX = 0.0 ! ! A22 A(7,10,11) 114.0862 -DE/DX = 0.0 ! ! A23 A(7,10,12) 114.1603 -DE/DX = 0.0 ! ! A24 A(11,10,12) 109.3845 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 126.8197 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0028 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -116.5745 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0216 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -126.7953 -DE/DX = 0.0 ! ! D6 D(3,1,4,10) 116.6274 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -116.6058 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 116.5773 -DE/DX = 0.0 ! ! D9 D(7,1,4,10) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -0.0796 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -126.8764 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 116.559 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 126.7123 -DE/DX = 0.0001 ! ! D14 D(3,1,7,9) -0.0845 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) -116.6491 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) -116.6386 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 116.5647 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 0.0 -DE/DX = 0.0 ! ! D19 D(1,4,10,7) 0.0 -DE/DX = 0.0 ! ! D20 D(1,4,10,11) -116.559 -DE/DX = 0.0 ! ! D21 D(1,4,10,12) 116.6491 -DE/DX = 0.0 ! ! D22 D(5,4,10,7) 116.6386 -DE/DX = 0.0 ! ! D23 D(5,4,10,11) 0.0796 -DE/DX = 0.0 ! ! D24 D(5,4,10,12) -126.7123 -DE/DX = -0.0001 ! ! D25 D(6,4,10,7) -116.5647 -DE/DX = 0.0 ! ! D26 D(6,4,10,11) 126.8764 -DE/DX = 0.0 ! ! D27 D(6,4,10,12) 0.0845 -DE/DX = 0.0 ! ! D28 D(1,7,10,4) 0.0 -DE/DX = 0.0 ! ! D29 D(1,7,10,11) 116.5745 -DE/DX = 0.0 ! ! D30 D(1,7,10,12) -116.6274 -DE/DX = 0.0 ! ! D31 D(8,7,10,4) 116.6058 -DE/DX = 0.0 ! ! D32 D(8,7,10,11) -126.8197 -DE/DX = 0.0 ! ! D33 D(8,7,10,12) -0.0216 -DE/DX = 0.0 ! ! D34 D(9,7,10,4) -116.5773 -DE/DX = 0.0 ! ! D35 D(9,7,10,11) -0.0028 -DE/DX = 0.0 ! ! D36 D(9,7,10,12) 126.7953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572003 -2.093519 -0.288439 2 1 0 -1.033088 -2.897762 -0.768438 3 1 0 -2.560742 -2.017984 -0.717723 4 6 0 -0.785999 -0.733716 -0.240663 5 1 0 -1.332486 0.107297 -0.642732 6 1 0 0.194091 -0.774569 -0.693858 7 6 0 -1.556351 -2.157835 1.281639 8 1 0 -1.009864 -2.998847 1.683708 9 1 0 -2.536441 -2.116981 1.734834 10 6 0 -0.770348 -0.798031 1.329415 11 1 0 -1.309262 0.006211 1.809414 12 1 0 0.218391 -0.873567 1.758699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080571 0.000000 3 H 1.080553 1.763606 0.000000 4 C 1.571353 2.241137 2.242017 0.000000 5 H 2.241982 3.022552 2.455820 1.080560 0.000000 6 H 2.241223 2.453462 3.022541 1.080570 1.763729 7 C 1.571472 2.241453 2.241831 2.222377 2.980628 8 H 2.241647 2.454339 3.022282 2.980628 3.894167 9 H 2.241501 3.022592 2.454675 2.979943 3.471274 10 C 2.222249 2.979747 2.980700 1.571472 2.241647 11 H 2.979747 3.892898 3.471310 2.241453 2.454339 12 H 2.980700 3.471310 3.894347 2.241831 3.022282 6 7 8 9 10 6 H 0.000000 7 C 2.979943 0.000000 8 H 3.471274 1.080560 0.000000 9 H 3.893125 1.080570 1.763729 0.000000 10 C 2.241501 1.571353 2.241982 2.241223 0.000000 11 H 3.022592 2.241137 3.022552 2.453462 1.080571 12 H 2.454675 2.242017 2.455820 3.022541 1.080553 11 12 11 H 0.000000 12 H 1.763606 0.000000 Stoichiometry C4H8 Framework group CI[X(C4H8)] Deg. of freedom 15 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400828 -0.647744 -0.808927 2 1 0 0.138087 -1.451987 -1.288926 3 1 0 -1.389566 -0.572209 -1.238211 4 6 0 0.385176 0.712059 -0.761151 5 1 0 -0.161311 1.553072 -1.163220 6 1 0 1.365266 0.671206 -1.214346 7 6 0 -0.385176 -0.712059 0.761151 8 1 0 0.161311 -1.553072 1.163220 9 1 0 -1.365266 -0.671206 1.214346 10 6 0 0.400828 0.647744 0.808927 11 1 0 -0.138087 1.451987 1.288926 12 1 0 1.389566 0.572209 1.238211 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5191509 10.5181730 6.0486449 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.15847 -11.15826 -11.15826 -11.15791 -1.11156 Alpha occ. eigenvalues -- -0.89727 -0.89725 -0.74311 -0.65738 -0.62968 Alpha occ. eigenvalues -- -0.54232 -0.54229 -0.48148 -0.44896 -0.42604 Alpha occ. eigenvalues -- -0.42596 Alpha virt. eigenvalues -- 0.26179 0.26495 0.30983 0.30986 0.36226 Alpha virt. eigenvalues -- 0.36230 0.38420 0.38422 0.38766 0.45395 Alpha virt. eigenvalues -- 0.46612 0.58650 0.85606 0.99384 1.00204 Alpha virt. eigenvalues -- 1.00798 1.00802 1.06298 1.09540 1.09544 Alpha virt. eigenvalues -- 1.12049 1.12060 1.19200 1.27246 1.29992 Alpha virt. eigenvalues -- 1.35966 1.35969 1.38306 1.39676 1.39681 Alpha virt. eigenvalues -- 1.44950 1.89613 2.09118 2.21518 2.21524 Alpha virt. eigenvalues -- 2.87504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.521511 0.384771 0.384799 0.235245 -0.036262 -0.036357 2 H 0.384771 0.489389 -0.019744 -0.036371 0.001407 -0.002719 3 H 0.384799 -0.019744 0.489224 -0.036253 -0.002700 0.001406 4 C 0.235245 -0.036371 -0.036253 5.521450 0.384798 0.384781 5 H -0.036262 0.001407 -0.002700 0.384798 0.489234 -0.019732 6 H -0.036357 -0.002719 0.001406 0.384781 -0.019732 0.489349 7 C 0.235339 -0.036345 -0.036275 -0.208535 0.008691 0.008698 8 H -0.036299 -0.002710 0.001404 0.008691 -0.000120 -0.000305 9 H -0.036340 0.001410 -0.002707 0.008698 -0.000305 -0.000120 10 C -0.208574 0.008701 0.008690 0.235339 -0.036299 -0.036340 11 H 0.008701 -0.000120 -0.000305 -0.036345 -0.002710 0.001410 12 H 0.008690 -0.000305 -0.000120 -0.036275 0.001404 -0.002707 7 8 9 10 11 12 1 C 0.235339 -0.036299 -0.036340 -0.208574 0.008701 0.008690 2 H -0.036345 -0.002710 0.001410 0.008701 -0.000120 -0.000305 3 H -0.036275 0.001404 -0.002707 0.008690 -0.000305 -0.000120 4 C -0.208535 0.008691 0.008698 0.235339 -0.036345 -0.036275 5 H 0.008691 -0.000120 -0.000305 -0.036299 -0.002710 0.001404 6 H 0.008698 -0.000305 -0.000120 -0.036340 0.001410 -0.002707 7 C 5.521450 0.384798 0.384781 0.235245 -0.036371 -0.036253 8 H 0.384798 0.489234 -0.019732 -0.036262 0.001407 -0.002700 9 H 0.384781 -0.019732 0.489349 -0.036357 -0.002719 0.001406 10 C 0.235245 -0.036262 -0.036357 5.521511 0.384771 0.384799 11 H -0.036371 0.001407 -0.002719 0.384771 0.489389 -0.019744 12 H -0.036253 -0.002700 0.001406 0.384799 -0.019744 0.489224 Mulliken atomic charges: 1 1 C -0.425224 2 H 0.212636 3 H 0.212580 4 C -0.425222 5 H 0.212593 6 H 0.212636 7 C -0.425222 8 H 0.212593 9 H 0.212636 10 C -0.425224 11 H 0.212636 12 H 0.212580 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000007 4 C 0.000007 7 C 0.000007 10 C -0.000007 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 274.4090 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= -26.4544 YY= -27.1590 ZZ= -27.5103 XY= -0.6090 XZ= -0.0359 YZ= 0.0208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5868 YY= -0.1178 ZZ= -0.4691 XY= -0.6090 XZ= -0.0359 YZ= 0.0208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.1596 YYYY= -131.6121 ZZZZ= -164.0953 XXXY= -21.8560 XXXZ= -1.2418 YYYX= -26.9621 YYYZ= 0.6241 ZZZX= -1.5757 ZZZY= 1.2207 XXYY= -36.4259 XXZZ= -36.9465 YYZZ= -46.8784 XXYZ= 0.0773 YYXZ= -0.5026 ZZXY= -8.5653 N-N= 1.258084270354D+02 E-N=-6.121977274553D+02 KE= 1.549922749378D+02 Symmetry AG KE= 7.690374331060D+01 Symmetry AU KE= 7.808853162721D+01 1|1|UNPC-CH-LAPTOP-10|FOpt|RHF|3-21G|C4H8|CSY07|13-Feb-2010|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-1.572002871,-2. 0935194963,-0.2884388886|H,-1.0330881847,-2.8977616143,-0.7684384808|H ,-2.5607416078,-2.0179836238,-0.71772339|C,-0.7859990255,-0.7337156381 ,-0.2406630959|H,-1.3324860659,0.107296955,-0.6427321965|H,0.194090973 2,-0.7745693168,-0.6938583179|C,-1.5563514545,-2.1578345719,1.28163882 59|H,-1.0098644141,-2.998847165,1.6837079265|H,-2.5364414532,-2.116980 8932,1.7348340479|C,-0.770347609,-0.7980307137,1.3294146186|H,-1.30926 22953,0.0062114043,1.8094142108|H,0.2183911278,-0.8735665862,1.7586991 2||Version=IA32W-G09RevA.02|State=1-AG|HF=-155.230509|RMSD=4.963e-009| RMSF=6.533e-005|Dipole=0.,0.,0.|Quadrupole=0.4362938,-0.0875569,-0.348 7369,-0.4527702,-0.0266912,0.0154978|PG=CI [X(C4H8)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 21:30:56 2010.