Entering Link 1 = C:\G03W\l1.exe PID= 4772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=H:\Comp Labs\chairguess1ts.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Chair Guess Opt and Freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 4 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07557 B2 1.38845 B3 1.07228 B4 1.07395 B5 1.38874 B6 1.07227 B7 1.07395 B8 2.41719 B9 2.30639 B10 1.38874 B11 1.07395 B12 1.07557 B13 1.38845 B14 1.07228 B15 1.07395 A1 117.85501 A2 121.4281 A3 121.12658 A4 124.29795 A5 121.41391 A6 121.12295 A7 102.95991 A8 76.91273 A9 80.30786 A10 107.62686 A11 117.84703 A12 124.29795 A13 121.4281 A14 121.12658 D1 0. D2 -179.95388 D3 179.95631 D4 -179.94729 D5 0. D6 107.01651 D7 105.25296 D8 -60.20696 D9 59.5239 D10 -75.22638 D11 104.81754 D12 179.95631 D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4077 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2259 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6157 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.4448 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.6515 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.5879 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.4172 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.3064 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.4839 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4431 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(6,11) 2.4043 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.0511 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.2137 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.4713 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.1478 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.6393 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4964 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3887 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.0739 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(11,14) 1.3884 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.855 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.847 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2979 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4281 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1266 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4453 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.4139 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.123 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4631 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4139 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.4631 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.123 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 117.847 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 124.2979 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.855 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 121.4281 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 121.1266 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4453 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9539 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9563 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.009 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9563 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9473 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 0.0088 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -179.9473 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 179.9566 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 0.0005 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) 179.9563 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -179.9561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.075567 3 6 0 1.227572 0.000000 -0.648732 4 1 0 2.149415 0.000000 -0.101015 5 1 0 1.288862 0.000740 -1.720936 6 6 0 -1.227919 0.000875 -0.648697 7 1 0 -2.149539 0.001675 -0.100630 8 1 0 -1.289289 0.001620 -1.720888 9 1 0 2.029760 2.251963 -0.291013 10 6 0 1.042748 2.166900 0.119271 11 6 0 -0.078646 2.112091 -0.698083 12 1 0 0.952711 2.126343 1.188667 13 1 0 0.072415 2.157596 -1.762016 14 6 0 -1.381980 2.003291 -0.231961 15 1 0 -2.215370 1.965367 -0.905617 16 1 0 -1.593142 1.954569 0.819901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116635 0.000000 4 H 2.151787 2.450373 1.072282 0.000000 5 H 2.150066 3.079220 1.073954 1.834311 0.000000 6 C 1.388739 2.116808 2.455492 3.421454 2.735669 7 H 2.151893 2.450297 3.421301 4.298954 3.801051 8 H 2.150285 3.079356 2.735711 3.801142 2.578151 9 H 3.045645 3.325478 2.417190 2.263129 2.767962 10 C 2.407697 2.587911 2.306392 2.443090 2.852925 11 C 2.225856 2.759157 2.483862 3.127567 2.715531 12 H 2.615707 2.332764 2.823636 2.759840 3.618974 13 H 2.786605 3.565437 2.688682 3.424628 2.476582 14 C 2.444760 2.762729 3.316118 4.062151 3.655222 15 H 3.096881 3.563092 3.972721 4.854009 4.099286 16 H 2.651542 2.534523 3.732781 4.321476 4.310364 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073946 1.834467 0.000000 9 H 3.975904 4.750429 4.257309 0.000000 10 C 3.230692 3.863580 3.676006 1.072269 0.000000 11 C 2.404268 3.016521 2.639295 2.151893 1.388739 12 H 3.556498 3.974979 4.243410 1.834467 1.073946 13 H 2.753506 3.513584 2.550326 2.450297 2.116808 14 C 2.051115 2.147756 2.496434 3.421301 2.455492 15 H 2.213661 2.123305 2.319180 4.298954 3.421454 16 H 2.471252 2.229517 3.218998 3.801051 2.735669 11 12 13 14 15 11 C 0.000000 12 H 2.150285 0.000000 13 H 1.075567 3.079356 0.000000 14 C 1.388448 2.735711 2.116635 0.000000 15 H 2.151787 3.801142 2.450373 1.072282 0.000000 16 H 2.150066 2.578151 3.079220 1.073954 1.834311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196668 -0.975907 -0.483268 2 1 0 -0.255127 -0.824928 -1.546580 3 6 0 -1.380717 -0.951789 0.241463 4 1 0 -2.326123 -0.788409 -0.237393 5 1 0 -1.383241 -1.095817 1.305712 6 6 0 1.058333 -1.181319 0.074741 7 1 0 1.944041 -1.190072 -0.529581 8 1 0 1.177641 -1.336849 1.130647 9 1 0 -1.966580 1.393325 0.244813 10 6 0 -1.017214 1.274464 -0.239271 11 6 0 0.135449 1.000489 0.485230 12 1 0 -0.990056 1.376156 -1.308047 13 1 0 0.047887 0.910168 1.553415 14 6 0 1.393545 0.836390 -0.078732 15 1 0 2.254059 0.626252 0.525541 16 1 0 1.541130 0.916207 -1.139498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6354087 4.3274554 2.6817790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2475758111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.500868419 A.U. after 14 cycles Convg = 0.3403D-08 -V/T = 2.0002 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.91D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 68.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17659 -11.17126 -11.16473 -11.16035 -11.15901 Alpha occ. eigenvalues -- -11.15619 -1.12404 -1.01847 -0.96487 -0.86810 Alpha occ. eigenvalues -- -0.76939 -0.76699 -0.64944 -0.63772 -0.61383 Alpha occ. eigenvalues -- -0.59052 -0.55038 -0.52098 -0.51286 -0.50145 Alpha occ. eigenvalues -- -0.49271 -0.28307 -0.25122 Alpha virt. eigenvalues -- 0.13063 0.19710 0.26046 0.26246 0.27387 Alpha virt. eigenvalues -- 0.30184 0.31595 0.33633 0.36431 0.37466 Alpha virt. eigenvalues -- 0.38214 0.38446 0.44243 0.52919 0.54841 Alpha virt. eigenvalues -- 0.56903 0.61797 0.87527 0.88988 0.92872 Alpha virt. eigenvalues -- 0.93426 0.97031 1.01761 1.03941 1.06011 Alpha virt. eigenvalues -- 1.07325 1.08266 1.09104 1.14756 1.20733 Alpha virt. eigenvalues -- 1.24954 1.29174 1.29668 1.32694 1.35168 Alpha virt. eigenvalues -- 1.35472 1.38914 1.41116 1.41590 1.43043 Alpha virt. eigenvalues -- 1.47625 1.54019 1.58076 1.66188 1.79075 Alpha virt. eigenvalues -- 1.84938 1.88081 2.12480 2.19305 2.39013 Alpha virt. eigenvalues -- 2.56043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549857 0.406684 0.542735 -0.047315 -0.054113 0.425947 2 H 0.406684 0.441190 -0.035765 -0.001306 0.001835 -0.040038 3 C 0.542735 -0.035765 5.345593 0.395386 0.397617 -0.090353 4 H -0.047315 -0.001306 0.395386 0.454057 -0.020820 0.002452 5 H -0.054113 0.001835 0.397617 -0.020820 0.465071 0.001424 6 C 0.425947 -0.040038 -0.090353 0.002452 0.001424 5.475433 7 H -0.045355 -0.001204 0.002480 -0.000043 0.000007 0.394891 8 H -0.050996 0.001794 0.002055 0.000015 0.001397 0.399629 9 H -0.000423 0.000171 -0.004724 -0.001751 0.000132 0.000068 10 C -0.114027 -0.000404 -0.033943 -0.004719 -0.001730 -0.023075 11 C -0.252237 -0.001608 -0.102362 0.000284 0.000568 -0.114296 12 H -0.000558 0.000430 -0.002615 0.000116 0.000097 0.000640 13 H -0.000782 0.000101 0.000711 0.000101 0.000522 0.001296 14 C -0.100930 0.001315 -0.016036 0.000025 0.000393 0.058457 15 H 0.001579 0.000070 0.000073 0.000000 0.000002 -0.020842 16 H -0.000524 0.000726 0.000388 0.000001 0.000000 -0.015772 7 8 9 10 11 12 1 C -0.045355 -0.050996 -0.000423 -0.114027 -0.252237 -0.000558 2 H -0.001204 0.001794 0.000171 -0.000404 -0.001608 0.000430 3 C 0.002480 0.002055 -0.004724 -0.033943 -0.102362 -0.002615 4 H -0.000043 0.000015 -0.001751 -0.004719 0.000284 0.000116 5 H 0.000007 0.001397 0.000132 -0.001730 0.000568 0.000097 6 C 0.394891 0.399629 0.000068 -0.023075 -0.114296 0.000640 7 H 0.453352 -0.018335 0.000000 0.000223 0.000854 -0.000002 8 H -0.018335 0.456810 0.000001 0.000531 -0.000619 -0.000004 9 H 0.000000 0.000001 0.454289 0.396195 -0.046661 -0.020805 10 C 0.000223 0.000531 0.396195 5.375676 0.547266 0.398723 11 C 0.000854 -0.000619 -0.046661 0.547266 5.546352 -0.054864 12 H -0.000002 -0.000004 -0.020805 0.398723 -0.054864 0.468740 13 H 0.000081 0.000597 -0.001375 -0.035308 0.406550 0.001843 14 C -0.023853 -0.014137 0.002465 -0.093769 0.424079 0.001516 15 H -0.003901 -0.000670 -0.000042 0.002497 -0.044887 0.000006 16 H -0.001140 0.000784 0.000013 0.002272 -0.050746 0.001359 13 14 15 16 1 C -0.000782 -0.100930 0.001579 -0.000524 2 H 0.000101 0.001315 0.000070 0.000726 3 C 0.000711 -0.016036 0.000073 0.000388 4 H 0.000101 0.000025 0.000000 0.000001 5 H 0.000522 0.000393 0.000002 0.000000 6 C 0.001296 0.058457 -0.020842 -0.015772 7 H 0.000081 -0.023853 -0.003901 -0.001140 8 H 0.000597 -0.014137 -0.000670 0.000784 9 H -0.001375 0.002465 -0.000042 0.000013 10 C -0.035308 -0.093769 0.002497 0.002272 11 C 0.406550 0.424079 -0.044887 -0.050746 12 H 0.001843 0.001516 0.000006 0.001359 13 H 0.441639 -0.040403 -0.001253 0.001793 14 C -0.040403 5.455697 0.393874 0.398616 15 H -0.001253 0.393874 0.449647 -0.018579 16 H 0.001793 0.398616 -0.018579 0.457129 Mulliken atomic charges: 1 1 C -0.259541 2 H 0.226009 3 C -0.401240 4 H 0.223517 5 H 0.207596 6 C -0.455861 7 H 0.241944 8 H 0.221148 9 H 0.222449 10 C -0.416407 11 C -0.257674 12 H 0.205378 13 H 0.223885 14 C -0.447307 15 H 0.242424 16 H 0.223681 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033532 2 H 0.000000 3 C 0.029873 4 H 0.000000 5 H 0.000000 6 C 0.007231 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.011419 11 C -0.033789 12 H 0.000000 13 H 0.000000 14 C 0.018798 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.179929 2 H 0.040534 3 C -0.016609 4 H 0.061509 5 H 0.023607 6 C -0.029156 7 H 0.075633 8 H 0.024961 9 H 0.065750 10 C -0.043349 11 C -0.195657 12 H 0.021094 13 H 0.038294 14 C 0.021653 15 H 0.066356 16 H 0.025309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.139395 2 H 0.000000 3 C 0.068508 4 H 0.000000 5 H 0.000000 6 C 0.071438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.043495 11 C -0.157363 12 H 0.000000 13 H 0.000000 14 C 0.113318 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.5848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2491 Y= -0.0529 Z= 0.0099 Tot= 0.2548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3648 YY= -48.3776 ZZ= -35.7385 XY= -1.5614 XZ= -0.3053 YZ= -1.9091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4622 YY= -8.5506 ZZ= 4.0885 XY= -1.5614 XZ= -0.3053 YZ= -1.9091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1448 YYY= -0.0864 ZZZ= 0.0269 XYY= -0.4046 XXY= 0.0751 XXZ= 0.0342 XZZ= 0.4525 YZZ= -0.0615 YYZ= 0.4708 XYZ= -0.1202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1141 YYYY= -361.0911 ZZZZ= -92.8892 XXXY= -7.4077 XXXZ= -0.1628 YYYX= -5.2976 YYYZ= -7.9160 ZZZX= -0.6928 ZZZY= -4.4491 XXYY= -115.0314 XXZZ= -69.5396 YYZZ= -67.8703 XXYZ= -0.7497 YYXZ= -1.0712 ZZXY= -0.7468 N-N= 2.362475758111D+02 E-N=-1.010739621194D+03 KE= 2.314510574260D+02 Exact polarizability: 84.616 -1.222 68.410 -1.666 -10.220 52.768 Approx polarizability: 86.203 -2.864 60.408 -1.550 -9.312 50.688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045541192 -0.139168240 -0.013409872 2 1 -0.000558920 0.000924809 -0.002099134 3 6 -0.043226122 -0.019612953 0.037209203 4 1 -0.001984706 -0.007374778 -0.000128086 5 1 0.000304594 0.000598561 0.000808190 6 6 -0.002052156 0.028732397 0.021125522 7 1 0.001099031 -0.027638134 -0.000313162 8 1 -0.000265438 -0.006125021 0.001506431 9 1 -0.002690138 0.007455907 -0.000161981 10 6 -0.037683974 0.021861539 -0.043191625 11 6 0.033690607 0.142087482 0.020807928 12 1 0.001139055 0.000619291 -0.001032799 13 1 -0.000463118 -0.001929889 0.001548696 14 6 0.008348589 -0.031936186 -0.022597623 15 1 -0.000719595 0.023750194 0.001037894 16 1 -0.000478900 0.007755021 -0.001109582 ------------------------------------------------------------------- Cartesian Forces: Max 0.142087482 RMS 0.033919419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069190194 RMS 0.017140539 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07182 -0.00657 0.01029 0.01503 0.01611 Eigenvalues --- 0.01787 0.01840 0.02111 0.02315 0.02481 Eigenvalues --- 0.02729 0.03073 0.04025 0.04361 0.05728 Eigenvalues --- 0.06442 0.09524 0.10466 0.10918 0.11817 Eigenvalues --- 0.12026 0.12356 0.12620 0.12670 0.14496 Eigenvalues --- 0.15259 0.18066 0.18217 0.30661 0.36062 Eigenvalues --- 0.36439 0.38258 0.38404 0.39282 0.39344 Eigenvalues --- 0.39689 0.39819 0.39962 0.40839 0.43109 Eigenvalues --- 0.45448 0.523111000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01116 -0.11191 0.14639 0.00533 -0.15750 R6 R7 R8 R9 R10 1 0.09702 -0.06618 0.12161 -0.17801 -0.00715 R11 R12 R13 R14 R15 1 0.00111 0.13668 0.47795 -0.00265 0.16052 R16 R17 R18 R19 R20 1 0.00409 0.00688 -0.07305 -0.30902 -0.10630 R21 R22 R23 R24 R25 1 -0.14181 -0.07311 0.11389 -0.15832 -0.00576 R26 R27 R28 R29 R30 1 -0.11442 -0.00288 -0.00242 0.14000 0.00491 R31 A1 A2 A3 A4 1 0.00738 0.06916 -0.04972 -0.01942 -0.02730 A5 A6 A7 A8 A9 1 0.01690 0.01026 0.01256 -0.04983 0.03747 A10 A11 A12 A13 A14 1 -0.01960 0.01899 0.00081 0.02798 -0.00735 A15 A16 A17 A18 D1 1 -0.02063 0.02217 -0.05793 0.03560 -0.22821 D2 D3 D4 D5 D6 1 -0.02257 -0.19015 0.01548 -0.20086 0.05837 D7 D8 D9 D10 D11 1 -0.23896 0.02027 -0.20111 -0.21172 0.05027 D12 D13 D14 D15 D16 1 0.03966 -0.21619 0.03338 -0.22682 0.02275 RFO step: Lambda0=5.875547442D-04 Lambda=-8.75255579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04543753 RMS(Int)= 0.00128114 Iteration 2 RMS(Cart)= 0.00124479 RMS(Int)= 0.00047920 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00047920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 -0.01203 0.00000 -0.00757 -0.00765 2.02488 R2 2.62379 -0.06919 0.00000 -0.03775 -0.03794 2.58585 R3 2.62434 -0.01413 0.00000 -0.00184 -0.00164 2.62269 R4 4.54989 0.01506 0.00000 0.04692 0.04720 4.59709 R5 4.20626 0.05961 0.00000 0.15721 0.15567 4.36193 R6 4.94297 -0.00887 0.00000 -0.03506 -0.03548 4.90749 R7 4.61993 0.01550 0.00000 0.03407 0.03386 4.65379 R8 5.01069 0.00197 0.00000 -0.00519 -0.00539 5.00530 R9 4.89044 0.02687 0.00000 0.10785 0.10805 4.99849 R10 2.02632 -0.00551 0.00000 -0.00142 -0.00166 2.02466 R11 2.02948 -0.00079 0.00000 -0.00036 -0.00036 2.02912 R12 4.56783 0.01429 0.00000 0.02472 0.02508 4.59291 R13 4.35845 -0.00588 0.00000 -0.05784 -0.05808 4.30037 R14 4.69382 0.02525 0.00000 0.06563 0.06581 4.75963 R15 4.61677 0.01088 0.00000 0.01271 0.01335 4.63012 R16 2.02629 -0.00556 0.00000 -0.00324 -0.00348 2.02281 R17 2.02946 0.00054 0.00000 0.00262 0.00277 2.03224 R18 4.54341 0.01932 0.00000 0.04775 0.04754 4.59095 R19 3.87605 -0.00211 0.00000 -0.03677 -0.03637 3.83967 R20 4.18321 0.01606 0.00000 0.04692 0.04730 4.23051 R21 4.66999 -0.01151 0.00000 -0.04268 -0.04274 4.62725 R22 4.05867 0.01313 0.00000 0.04420 0.04484 4.10351 R23 4.98755 0.00683 0.00000 0.01269 0.01260 5.00015 R24 4.71758 -0.00819 0.00000 -0.03658 -0.03678 4.68080 R25 2.02629 -0.00644 0.00000 -0.00187 -0.00200 2.02430 R26 2.62434 -0.06298 0.00000 -0.03570 -0.03547 2.58887 R27 2.02946 0.00232 0.00000 0.00050 0.00065 2.03012 R28 2.03253 -0.00168 0.00000 0.00054 0.00054 2.03306 R29 2.62379 -0.01685 0.00000 -0.00128 -0.00085 2.62294 R30 2.02632 -0.00717 0.00000 -0.00380 -0.00396 2.02236 R31 2.02948 0.00451 0.00000 0.00421 0.00432 2.03380 A1 2.05696 -0.01620 0.00000 -0.01604 -0.01647 2.04049 A2 2.05682 0.00465 0.00000 0.00667 0.00639 2.06321 A3 2.16941 0.01153 0.00000 0.00933 0.00878 2.17818 A4 2.11932 -0.00600 0.00000 0.00034 0.00008 2.11940 A5 2.11406 0.00335 0.00000 0.00498 0.00503 2.11909 A6 2.04981 0.00264 0.00000 -0.00531 -0.00526 2.04455 A7 2.11907 -0.00053 0.00000 -0.00133 -0.00231 2.11676 A8 2.11399 -0.00299 0.00000 -0.00332 -0.00417 2.10982 A9 2.05012 0.00353 0.00000 0.00472 0.00383 2.05395 A10 2.11907 -0.01016 0.00000 -0.00152 -0.00191 2.11716 A11 2.05012 -0.00014 0.00000 -0.01037 -0.01063 2.03949 A12 2.11399 0.01029 0.00000 0.01187 0.01199 2.12598 A13 2.05682 -0.00096 0.00000 0.00324 0.00313 2.05995 A14 2.16941 0.00266 0.00000 -0.00283 -0.00305 2.16635 A15 2.05696 -0.00170 0.00000 -0.00039 -0.00050 2.05646 A16 2.11932 -0.00260 0.00000 -0.00081 -0.00191 2.11741 A17 2.11406 0.00025 0.00000 -0.00110 -0.00198 2.11208 A18 2.04981 0.00234 0.00000 0.00185 0.00079 2.05060 D1 0.00000 0.00716 0.00000 0.04188 0.04159 0.04159 D2 -3.14079 0.00965 0.00000 0.02177 0.02198 -3.11881 D3 3.14083 -0.01109 0.00000 -0.01293 -0.01364 3.12719 D4 0.00004 -0.00860 0.00000 -0.03304 -0.03325 -0.03321 D5 0.00016 -0.02244 0.00000 -0.06753 -0.06753 -0.06737 D6 3.14083 -0.00285 0.00000 0.01377 0.01340 -3.12896 D7 -3.14067 -0.00418 0.00000 -0.01271 -0.01163 3.13089 D8 0.00000 0.01540 0.00000 0.06858 0.06930 0.06930 D9 0.00015 0.00041 0.00000 0.02260 0.02259 0.02274 D10 -3.14067 -0.00970 0.00000 -0.00966 -0.01023 3.13228 D11 3.14083 -0.00153 0.00000 -0.01340 -0.01341 3.12742 D12 0.00001 -0.01164 0.00000 -0.04565 -0.04623 -0.04622 D13 3.14083 -0.00281 0.00000 -0.00739 -0.00682 3.13401 D14 0.00000 0.01860 0.00000 0.07865 0.07905 0.07905 D15 0.00000 -0.01293 0.00000 -0.03965 -0.03957 -0.03957 D16 -3.14083 0.00849 0.00000 0.04639 0.04629 -3.09454 Item Value Threshold Converged? Maximum Force 0.069190 0.000450 NO RMS Force 0.017141 0.000300 NO Maximum Displacement 0.159313 0.001800 NO RMS Displacement 0.045941 0.001200 NO Predicted change in Energy=-2.980925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003332 -0.037724 0.013365 2 1 0 -0.005333 -0.050590 1.084805 3 6 0 1.217727 -0.004156 -0.603342 4 1 0 2.128923 -0.029376 -0.040323 5 1 0 1.303670 0.031371 -1.673069 6 6 0 -1.224511 0.007759 -0.644533 7 1 0 -2.148256 -0.031965 -0.105154 8 1 0 -1.272988 0.010545 -1.718851 9 1 0 2.014764 2.277450 -0.346142 10 6 0 1.036397 2.160726 0.074175 11 6 0 -0.081762 2.150405 -0.717300 12 1 0 0.973577 2.086253 1.144041 13 1 0 0.050962 2.241901 -1.781006 14 6 0 -1.374363 1.992657 -0.236847 15 1 0 -2.217413 1.998393 -0.896036 16 1 0 -1.570463 1.939382 0.820033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071519 0.000000 3 C 1.368371 2.085155 0.000000 4 H 2.132947 2.412760 1.071404 0.000000 5 H 2.134734 3.053862 1.073762 1.830463 0.000000 6 C 1.387868 2.116698 2.442614 3.407634 2.729495 7 H 2.148204 2.451218 3.402764 4.277671 3.791854 8 H 2.148239 3.077527 2.729146 3.793686 2.577149 9 H 3.092246 3.398260 2.430462 2.329807 2.703935 10 C 2.432676 2.645088 2.275659 2.450156 2.767390 11 C 2.308231 2.845664 2.518689 3.177558 2.706145 12 H 2.596932 2.351143 2.735464 2.685782 3.502515 13 H 2.901621 3.670362 2.791595 3.536467 2.543103 14 C 2.462678 2.792108 3.292493 4.049723 3.616799 15 H 3.142441 3.607681 3.986986 4.871830 4.107430 16 H 2.648690 2.545531 3.684744 4.278046 4.256372 6 7 8 9 10 6 C 0.000000 7 H 1.070426 0.000000 8 H 1.075414 1.836278 0.000000 9 H 3.966540 4.766781 4.222855 0.000000 10 C 3.203672 3.870667 3.629254 1.071211 0.000000 11 C 2.429424 3.067223 2.645964 2.132914 1.369971 12 H 3.514360 3.974062 4.189483 1.827914 1.074292 13 H 2.812435 3.579875 2.595314 2.432410 2.102230 14 C 2.031867 2.171485 2.476971 3.402827 2.436544 15 H 2.238689 2.180052 2.349575 4.276866 3.399256 16 H 2.448633 2.253003 3.202317 3.785249 2.720481 11 12 13 14 15 11 C 0.000000 12 H 2.140665 0.000000 13 H 1.075852 3.071049 0.000000 14 C 1.387997 2.725515 2.116152 0.000000 15 H 2.148502 3.788410 2.447038 1.070185 0.000000 16 H 2.150385 2.568792 3.079925 1.076238 1.834917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230629 -1.026909 -0.451560 2 1 0 -0.293246 -0.938867 -1.517618 3 6 0 -1.398586 -0.900100 0.250034 4 1 0 -2.336792 -0.758669 -0.247634 5 1 0 -1.416201 -0.955163 1.322238 6 6 0 1.022593 -1.195801 0.120357 7 1 0 1.900024 -1.299022 -0.484022 8 1 0 1.134029 -1.300347 1.184861 9 1 0 -1.905579 1.476893 0.246656 10 6 0 -0.977116 1.279601 -0.249858 11 6 0 0.174723 1.055802 0.457250 12 1 0 -0.987464 1.299082 -1.323924 13 1 0 0.117738 1.062406 1.531571 14 6 0 1.405327 0.784596 -0.124640 15 1 0 2.279198 0.623325 0.471716 16 1 0 1.530415 0.807224 -1.193344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6071415 4.3558191 2.6765362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3815880481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.530510229 A.U. after 13 cycles Convg = 0.4840D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032303599 -0.120501071 -0.005082912 2 1 -0.002732587 -0.001117270 0.001982014 3 6 -0.028333590 -0.012596561 0.026168308 4 1 -0.000596016 -0.006778052 -0.000009559 5 1 0.000595934 -0.000589177 0.000567991 6 6 -0.003512052 0.034515755 0.019195462 7 1 -0.000317053 -0.025536919 -0.000806101 8 1 -0.000729662 -0.006434921 0.002442998 9 1 -0.000914724 0.007098437 -0.000191047 10 6 -0.022521468 0.016976195 -0.033263052 11 6 0.023095314 0.123234634 0.011485198 12 1 0.000396170 0.001247422 -0.001424337 13 1 -0.000493900 -0.001418822 0.000963018 14 6 0.006405519 -0.037328504 -0.020339098 15 1 -0.002148305 0.021370730 0.000967835 16 1 -0.000497178 0.007858123 -0.002656717 ------------------------------------------------------------------- Cartesian Forces: Max 0.123234634 RMS 0.028780982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048763858 RMS 0.013275884 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07110 -0.00366 0.01027 0.01500 0.01603 Eigenvalues --- 0.01790 0.01840 0.02111 0.02307 0.02485 Eigenvalues --- 0.02713 0.03061 0.04025 0.04342 0.05711 Eigenvalues --- 0.06401 0.09480 0.10458 0.10907 0.11787 Eigenvalues --- 0.11991 0.12318 0.12582 0.12634 0.14484 Eigenvalues --- 0.15251 0.18048 0.18179 0.30703 0.36046 Eigenvalues --- 0.36423 0.38236 0.38409 0.39266 0.39340 Eigenvalues --- 0.39671 0.39811 0.39955 0.40824 0.43092 Eigenvalues --- 0.45438 0.525691000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01113 -0.11434 0.14679 0.00989 -0.13679 R6 R7 R8 R9 R10 1 0.09250 -0.06640 0.12018 -0.16518 -0.00520 R11 R12 R13 R14 R15 1 0.00111 0.13373 0.47338 0.00323 0.15530 R16 R17 R18 R19 R20 1 0.00443 0.00723 -0.07218 -0.32125 -0.10582 R21 R22 R23 R24 R25 1 -0.14975 -0.07159 0.11408 -0.16603 -0.00430 R26 R27 R28 R29 R30 1 -0.11785 -0.00333 -0.00217 0.14073 0.00539 R31 A1 A2 A3 A4 1 0.00768 0.06992 -0.04880 -0.01949 -0.02323 A5 A6 A7 A8 A9 1 0.01718 0.00913 0.00613 -0.05600 0.03164 A10 A11 A12 A13 A14 1 -0.01434 0.01924 0.00245 0.02862 -0.00858 A15 A16 A17 A18 D1 1 -0.02035 0.01647 -0.06494 0.02947 -0.22034 D2 D3 D4 D5 D6 1 -0.02048 -0.18652 0.01334 -0.20788 0.06533 D7 D8 D9 D10 D11 1 -0.24560 0.02761 -0.19638 -0.20824 0.04853 D12 D13 D14 D15 D16 1 0.03667 -0.22151 0.04220 -0.23251 0.03120 RFO step: Lambda0=8.502714537D-04 Lambda=-7.30217199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04374565 RMS(Int)= 0.00117771 Iteration 2 RMS(Cart)= 0.00112337 RMS(Int)= 0.00040975 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00040975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02488 -0.00807 0.00000 -0.00500 -0.00505 2.01983 R2 2.58585 -0.04608 0.00000 -0.01891 -0.01910 2.56674 R3 2.62269 -0.00773 0.00000 -0.00056 -0.00051 2.62218 R4 4.59709 0.01364 0.00000 0.04493 0.04531 4.64241 R5 4.36193 0.04876 0.00000 0.15080 0.14967 4.51159 R6 4.90749 -0.00859 0.00000 -0.03798 -0.03822 4.86927 R7 4.65379 0.01246 0.00000 0.02907 0.02898 4.68277 R8 5.00530 0.00098 0.00000 -0.00970 -0.00974 4.99556 R9 4.99849 0.02563 0.00000 0.11550 0.11562 5.11412 R10 2.02466 -0.00388 0.00000 -0.00061 -0.00078 2.02388 R11 2.02912 -0.00054 0.00000 -0.00047 -0.00047 2.02865 R12 4.59291 0.01236 0.00000 0.02115 0.02123 4.61413 R13 4.30037 -0.00618 0.00000 -0.06971 -0.06998 4.23040 R14 4.75963 0.02143 0.00000 0.05809 0.05837 4.81800 R15 4.63012 0.00938 0.00000 0.00939 0.00981 4.63993 R16 2.02281 -0.00395 0.00000 -0.00190 -0.00203 2.02078 R17 2.03224 0.00061 0.00000 0.00209 0.00217 2.03441 R18 4.59095 0.01599 0.00000 0.04314 0.04306 4.63401 R19 3.83967 -0.00493 0.00000 -0.04018 -0.03988 3.79979 R20 4.23051 0.01449 0.00000 0.04488 0.04503 4.27554 R21 4.62725 -0.01129 0.00000 -0.04303 -0.04316 4.58409 R22 4.10351 0.01279 0.00000 0.04608 0.04641 4.14993 R23 5.00015 0.00560 0.00000 0.00854 0.00862 5.00877 R24 4.68080 -0.00885 0.00000 -0.03896 -0.03914 4.64166 R25 2.02430 -0.00444 0.00000 -0.00077 -0.00080 2.02350 R26 2.58887 -0.04205 0.00000 -0.01797 -0.01782 2.57105 R27 2.03012 0.00152 0.00000 -0.00015 -0.00007 2.03005 R28 2.03306 -0.00113 0.00000 0.00042 0.00042 2.03349 R29 2.62294 -0.00940 0.00000 0.00059 0.00082 2.62375 R30 2.02236 -0.00492 0.00000 -0.00198 -0.00205 2.02031 R31 2.03380 0.00321 0.00000 0.00279 0.00288 2.03668 A1 2.04049 -0.01146 0.00000 -0.01082 -0.01108 2.02941 A2 2.06321 0.00303 0.00000 0.00553 0.00533 2.06854 A3 2.17818 0.00766 0.00000 0.00280 0.00203 2.18022 A4 2.11940 -0.00421 0.00000 0.00168 0.00147 2.12088 A5 2.11909 0.00276 0.00000 0.00292 0.00285 2.12193 A6 2.04455 0.00147 0.00000 -0.00505 -0.00512 2.03943 A7 2.11676 -0.00091 0.00000 -0.00353 -0.00447 2.11229 A8 2.10982 -0.00276 0.00000 -0.00399 -0.00503 2.10479 A9 2.05395 0.00235 0.00000 0.00196 0.00102 2.05497 A10 2.11716 -0.00705 0.00000 0.00099 0.00063 2.11779 A11 2.03949 -0.00078 0.00000 -0.00939 -0.00974 2.02975 A12 2.12598 0.00772 0.00000 0.00702 0.00688 2.13286 A13 2.05995 -0.00030 0.00000 0.00350 0.00347 2.06342 A14 2.16635 0.00133 0.00000 -0.00579 -0.00619 2.16016 A15 2.05646 -0.00130 0.00000 0.00142 0.00139 2.05785 A16 2.11741 -0.00227 0.00000 -0.00229 -0.00336 2.11405 A17 2.11208 -0.00053 0.00000 -0.00346 -0.00452 2.10756 A18 2.05060 0.00126 0.00000 -0.00056 -0.00164 2.04896 D1 0.04159 0.00693 0.00000 0.04478 0.04454 0.08613 D2 -3.11881 0.00783 0.00000 0.01510 0.01519 -3.10362 D3 3.12719 -0.00974 0.00000 -0.00859 -0.00900 3.11819 D4 -0.03321 -0.00885 0.00000 -0.03827 -0.03835 -0.07156 D5 -0.06737 -0.02056 0.00000 -0.06328 -0.06327 -0.13064 D6 -3.12896 -0.00080 0.00000 0.02041 0.02009 -3.10886 D7 3.13089 -0.00327 0.00000 -0.00879 -0.00814 3.12274 D8 0.06930 0.01649 0.00000 0.07490 0.07522 0.14451 D9 0.02274 0.00132 0.00000 0.02778 0.02783 0.05057 D10 3.13228 -0.00867 0.00000 -0.00496 -0.00516 3.12712 D11 3.12742 -0.00206 0.00000 -0.01832 -0.01836 3.10906 D12 -0.04622 -0.01205 0.00000 -0.05106 -0.05135 -0.09757 D13 3.13401 -0.00228 0.00000 -0.00470 -0.00440 3.12962 D14 0.07905 0.01915 0.00000 0.08330 0.08345 0.16250 D15 -0.03957 -0.01224 0.00000 -0.03734 -0.03726 -0.07683 D16 -3.09454 0.00919 0.00000 0.05066 0.05059 -3.04394 Item Value Threshold Converged? Maximum Force 0.048764 0.000450 NO RMS Force 0.013276 0.000300 NO Maximum Displacement 0.152800 0.001800 NO RMS Displacement 0.044123 0.001200 NO Predicted change in Energy=-2.404943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009820 -0.073160 0.030455 2 1 0 -0.017168 -0.102687 1.098868 3 6 0 1.210953 -0.001864 -0.560734 4 1 0 2.114357 -0.055360 0.011995 5 1 0 1.316103 0.066784 -1.626878 6 6 0 -1.222485 0.014887 -0.638216 7 1 0 -2.149526 -0.066508 -0.111454 8 1 0 -1.256017 0.016580 -1.714254 9 1 0 2.006749 2.300477 -0.393987 10 6 0 1.035309 2.150095 0.030607 11 6 0 -0.086401 2.185740 -0.738528 12 1 0 0.993833 2.045877 1.098990 13 1 0 0.028281 2.322759 -1.799666 14 6 0 -1.367742 1.981356 -0.244432 15 1 0 -2.221638 2.029665 -0.885917 16 1 0 -1.547189 1.928388 0.816966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068846 0.000000 3 C 1.358262 2.067057 0.000000 4 H 2.124332 2.393101 1.070990 0.000000 5 H 2.127066 3.039082 1.073514 1.827029 0.000000 6 C 1.387598 2.117563 2.434728 3.400327 2.724807 7 H 2.144416 2.452170 3.390995 4.265684 3.784820 8 H 2.145943 3.076138 2.723397 3.787418 2.574093 9 H 3.143383 3.478513 2.441694 2.392983 2.643179 10 C 2.456656 2.706274 2.238630 2.455345 2.676992 11 C 2.387431 2.935595 2.549578 3.229419 2.691868 12 H 2.576704 2.374543 2.644819 2.617695 3.383936 13 H 3.015166 3.779729 2.887480 3.645446 2.603414 14 C 2.478014 2.823427 3.268467 4.042150 3.574880 15 H 3.186494 3.653215 4.001941 4.894326 4.113093 16 H 2.643539 2.558457 3.637482 4.241480 4.199569 6 7 8 9 10 6 C 0.000000 7 H 1.069350 0.000000 8 H 1.076562 1.836908 0.000000 9 H 3.963775 4.791353 4.195823 0.000000 10 C 3.178690 3.882870 3.584216 1.070789 0.000000 11 C 2.452213 3.118064 2.650527 2.124417 1.360542 12 H 3.472012 3.975934 4.134515 1.822032 1.074255 13 H 2.870480 3.647122 2.641056 2.427090 2.096144 14 C 2.010763 2.196046 2.456258 3.392844 2.424618 15 H 2.262519 2.235829 2.381402 4.265511 3.385591 16 H 2.425793 2.281312 3.185414 3.772974 2.708655 11 12 13 14 15 11 C 0.000000 12 H 2.136104 0.000000 13 H 1.076076 3.067761 0.000000 14 C 1.388430 2.717716 2.117590 0.000000 15 H 2.146001 3.778805 2.446012 1.069100 0.000000 16 H 2.149347 2.559322 3.079675 1.077763 1.834380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260387 -1.074325 -0.420982 2 1 0 -0.327268 -1.051649 -1.487492 3 6 0 -1.414328 -0.848132 0.258820 4 1 0 -2.350481 -0.735583 -0.249088 5 1 0 -1.437958 -0.817246 1.331630 6 6 0 0.992230 -1.204411 0.161647 7 1 0 1.859238 -1.399228 -0.433208 8 1 0 1.095604 -1.261141 1.231731 9 1 0 -1.853558 1.553654 0.239611 10 6 0 -0.946801 1.278939 -0.259301 11 6 0 0.214586 1.105935 0.427956 12 1 0 -0.991590 1.222705 -1.331148 13 1 0 0.191810 1.206010 1.499126 14 6 0 1.413971 0.734364 -0.164623 15 1 0 2.304992 0.620795 0.415169 16 1 0 1.513579 0.707457 -1.237436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888196 4.3689867 2.6680951 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3430991470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.554157550 A.U. after 13 cycles Convg = 0.3068D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023867992 -0.103026248 -0.000546489 2 1 -0.004214536 -0.002996504 0.004691569 3 6 -0.018530191 -0.006766528 0.018116462 4 1 0.000153922 -0.006017123 0.000151375 5 1 0.000656068 -0.002191249 0.000342933 6 6 -0.004343445 0.036990369 0.017224065 7 1 -0.001255562 -0.022961307 -0.001309423 8 1 -0.001128258 -0.006473628 0.003149197 9 1 0.000046485 0.006515825 -0.000366350 10 6 -0.012383777 0.012824870 -0.025887759 11 6 0.016331837 0.105609737 0.005897635 12 1 -0.000330008 0.002298371 -0.001477278 13 1 -0.000465634 -0.000942639 0.000720433 14 6 0.005213828 -0.039251192 -0.018079929 15 1 -0.002929128 0.018744407 0.001030370 16 1 -0.000689592 0.007642841 -0.003656812 ------------------------------------------------------------------- Cartesian Forces: Max 0.105609737 RMS 0.024614631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039954545 RMS 0.010527656 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06867 0.00285 0.01024 0.01493 0.01599 Eigenvalues --- 0.01787 0.01839 0.02117 0.02287 0.02491 Eigenvalues --- 0.02702 0.03077 0.04024 0.04362 0.05780 Eigenvalues --- 0.06344 0.09401 0.10434 0.10889 0.11685 Eigenvalues --- 0.11892 0.12186 0.12509 0.12549 0.14458 Eigenvalues --- 0.15230 0.18004 0.18062 0.30693 0.35999 Eigenvalues --- 0.36371 0.38162 0.38415 0.39204 0.39328 Eigenvalues --- 0.39614 0.39783 0.39932 0.40769 0.43035 Eigenvalues --- 0.45408 0.527311000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01020 -0.11641 0.14677 0.01897 -0.09940 R6 R7 R8 R9 R10 1 0.07772 -0.06852 0.11341 -0.13074 -0.00326 R11 R12 R13 R14 R15 1 0.00109 0.13229 0.45038 0.01515 0.14972 R16 R17 R18 R19 R20 1 0.00448 0.00825 -0.07144 -0.34732 -0.10282 R21 R22 R23 R24 R25 1 -0.16804 -0.06643 0.11198 -0.18398 -0.00286 R26 R27 R28 R29 R30 1 -0.12052 -0.00328 -0.00154 0.14173 0.00555 R31 A1 A2 A3 A4 1 0.00854 0.06782 -0.04794 -0.01764 -0.01872 A5 A6 A7 A8 A9 1 0.01854 0.00772 -0.00406 -0.06265 0.02467 A10 A11 A12 A13 A14 1 -0.00881 0.01770 0.00667 0.02870 -0.00907 A15 A16 A17 A18 D1 1 -0.02054 0.00829 -0.07331 0.02172 -0.20624 D2 D3 D4 D5 D6 1 -0.01389 -0.18453 0.00782 -0.22542 0.07855 D7 D8 D9 D10 D11 1 -0.25427 0.04970 -0.18829 -0.20586 0.04435 D12 D13 D14 D15 D16 1 0.02678 -0.22882 0.06584 -0.24463 0.05002 RFO step: Lambda0=2.308542515D-03 Lambda=-5.88644162D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04216175 RMS(Int)= 0.00109413 Iteration 2 RMS(Cart)= 0.00104090 RMS(Int)= 0.00033407 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00033407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01983 -0.00498 0.00000 -0.00281 -0.00289 2.01694 R2 2.56674 -0.03027 0.00000 -0.00229 -0.00254 2.56420 R3 2.62218 -0.00334 0.00000 -0.00466 -0.00479 2.61739 R4 4.64241 0.01190 0.00000 0.04237 0.04287 4.68528 R5 4.51159 0.03995 0.00000 0.14905 0.14830 4.65989 R6 4.86927 -0.00757 0.00000 -0.03549 -0.03555 4.83372 R7 4.68277 0.01014 0.00000 0.03241 0.03248 4.71525 R8 4.99556 0.00066 0.00000 -0.01247 -0.01229 4.98327 R9 5.11412 0.02327 0.00000 0.12094 0.12110 5.23521 R10 2.02388 -0.00281 0.00000 -0.00009 -0.00014 2.02374 R11 2.02865 -0.00042 0.00000 -0.00073 -0.00073 2.02792 R12 4.61413 0.01049 0.00000 0.01444 0.01419 4.62833 R13 4.23040 -0.00533 0.00000 -0.08836 -0.08869 4.14171 R14 4.81800 0.01735 0.00000 0.04869 0.04914 4.86714 R15 4.63993 0.00806 0.00000 0.00265 0.00277 4.64270 R16 2.02078 -0.00267 0.00000 -0.00065 -0.00061 2.02017 R17 2.03441 0.00038 0.00000 0.00063 0.00061 2.03501 R18 4.63401 0.01338 0.00000 0.04698 0.04703 4.68104 R19 3.79979 -0.00658 0.00000 -0.02239 -0.02222 3.77757 R20 4.27554 0.01238 0.00000 0.04746 0.04741 4.32295 R21 4.58409 -0.01060 0.00000 -0.03223 -0.03244 4.55165 R22 4.14993 0.01187 0.00000 0.05195 0.05186 4.20178 R23 5.00877 0.00482 0.00000 0.00460 0.00495 5.01372 R24 4.64166 -0.00897 0.00000 -0.02987 -0.03004 4.61162 R25 2.02350 -0.00310 0.00000 -0.00011 0.00000 2.02350 R26 2.57105 -0.02787 0.00000 -0.00212 -0.00213 2.56892 R27 2.03005 0.00072 0.00000 -0.00111 -0.00110 2.02895 R28 2.03349 -0.00088 0.00000 -0.00007 -0.00007 2.03342 R29 2.62375 -0.00442 0.00000 -0.00353 -0.00360 2.62015 R30 2.02031 -0.00311 0.00000 -0.00028 -0.00026 2.02005 R31 2.03668 0.00199 0.00000 0.00071 0.00078 2.03745 A1 2.02941 -0.00725 0.00000 -0.00618 -0.00636 2.02305 A2 2.06854 0.00191 0.00000 0.00670 0.00659 2.07512 A3 2.18022 0.00400 0.00000 -0.00519 -0.00599 2.17422 A4 2.12088 -0.00299 0.00000 0.00264 0.00228 2.12316 A5 2.12193 0.00212 0.00000 -0.00025 -0.00059 2.12134 A6 2.03943 0.00083 0.00000 -0.00440 -0.00475 2.03468 A7 2.11229 -0.00101 0.00000 -0.00330 -0.00386 2.10843 A8 2.10479 -0.00298 0.00000 -0.00441 -0.00526 2.09954 A9 2.05497 0.00136 0.00000 -0.00163 -0.00220 2.05277 A10 2.11779 -0.00476 0.00000 0.00280 0.00220 2.11999 A11 2.02975 -0.00076 0.00000 -0.00697 -0.00757 2.02218 A12 2.13286 0.00521 0.00000 -0.00024 -0.00079 2.13207 A13 2.06342 0.00031 0.00000 0.00370 0.00374 2.06716 A14 2.16016 -0.00011 0.00000 -0.01015 -0.01068 2.14948 A15 2.05785 -0.00070 0.00000 0.00470 0.00474 2.06259 A16 2.11405 -0.00196 0.00000 -0.00311 -0.00379 2.11026 A17 2.10756 -0.00149 0.00000 -0.00420 -0.00505 2.10250 A18 2.04896 0.00046 0.00000 -0.00322 -0.00391 2.04505 D1 0.08613 0.00617 0.00000 0.05297 0.05279 0.13893 D2 -3.10362 0.00534 0.00000 0.00157 0.00150 -3.10212 D3 3.11819 -0.00832 0.00000 0.00272 0.00270 3.12089 D4 -0.07156 -0.00915 0.00000 -0.04868 -0.04859 -0.12015 D5 -0.13064 -0.01821 0.00000 -0.04666 -0.04679 -0.17742 D6 -3.10886 0.00082 0.00000 0.02159 0.02127 -3.08759 D7 3.12274 -0.00289 0.00000 0.00538 0.00546 3.12820 D8 0.14451 0.01613 0.00000 0.07363 0.07352 0.21803 D9 0.05057 0.00184 0.00000 0.03965 0.03976 0.09033 D10 3.12712 -0.00746 0.00000 0.00738 0.00759 3.13471 D11 3.10906 -0.00267 0.00000 -0.02642 -0.02647 3.08259 D12 -0.09757 -0.01196 0.00000 -0.05869 -0.05865 -0.15622 D13 3.12962 -0.00215 0.00000 0.00767 0.00765 3.13727 D14 0.16250 0.01834 0.00000 0.08015 0.08006 0.24256 D15 -0.07683 -0.01138 0.00000 -0.02454 -0.02447 -0.10130 D16 -3.04394 0.00911 0.00000 0.04795 0.04794 -2.99601 Item Value Threshold Converged? Maximum Force 0.039955 0.000450 NO RMS Force 0.010528 0.000300 NO Maximum Displacement 0.146617 0.001800 NO RMS Displacement 0.042477 0.001200 NO Predicted change in Energy=-1.894942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019701 -0.107813 0.050531 2 1 0 -0.034601 -0.157720 1.116578 3 6 0 1.205670 0.008519 -0.520569 4 1 0 2.104474 -0.078409 0.055153 5 1 0 1.323246 0.102049 -1.583127 6 6 0 -1.219300 0.017033 -0.630476 7 1 0 -2.152310 -0.098325 -0.121554 8 1 0 -1.234992 0.019413 -1.707242 9 1 0 2.003620 2.322484 -0.434288 10 6 0 1.037882 2.133780 -0.011996 11 6 0 -0.093250 2.219525 -0.761128 12 1 0 1.009233 2.008155 1.053919 13 1 0 0.004134 2.400346 -1.817384 14 6 0 -1.359830 1.974995 -0.252770 15 1 0 -2.225995 2.056754 -0.873864 16 1 0 -1.520680 1.922242 0.812033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067319 0.000000 3 C 1.356917 2.060621 0.000000 4 H 2.124383 2.389258 1.070916 0.000000 5 H 2.125180 3.033090 1.073127 1.823964 0.000000 6 C 1.385062 2.118077 2.427474 3.395095 2.716489 7 H 2.139561 2.453811 3.383290 4.260496 3.775690 8 H 2.140767 3.073479 2.713879 3.777252 2.562580 9 H 3.199254 3.565241 2.449204 2.452348 2.590960 10 C 2.479342 2.770356 2.191696 2.456809 2.584147 11 C 2.465909 3.029936 2.575579 3.282805 2.676911 12 H 2.557892 2.405105 2.552673 2.559460 3.268922 13 H 3.127385 3.892728 2.974265 3.749940 2.660283 14 C 2.495201 2.860038 3.243537 4.038897 3.532234 15 H 3.226080 3.697021 4.012033 4.916804 4.113520 16 H 2.637034 2.574378 3.587638 4.209182 4.139784 6 7 8 9 10 6 C 0.000000 7 H 1.069026 0.000000 8 H 1.076882 1.835685 0.000000 9 H 3.967469 4.819738 4.172907 0.000000 10 C 3.155631 3.895077 3.536999 1.070789 0.000000 11 C 2.477101 3.165629 2.653149 2.124686 1.359416 12 H 3.430468 3.976726 4.076229 1.817242 1.073675 13 H 2.930139 3.710720 2.686336 2.432481 2.097408 14 C 1.999006 2.223488 2.440363 3.386221 2.414997 15 H 2.287605 2.283806 2.413993 4.260691 3.376632 16 H 2.408627 2.313705 3.170035 3.759548 2.696297 11 12 13 14 15 11 C 0.000000 12 H 2.134137 0.000000 13 H 1.076038 3.067315 0.000000 14 C 1.386523 2.705734 2.118806 0.000000 15 H 2.141916 3.766353 2.445763 1.068965 0.000000 16 H 2.144940 2.542902 3.076926 1.078174 1.832433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292055 -1.118476 -0.392449 2 1 0 -0.363971 -1.162014 -1.456452 3 6 0 -1.431062 -0.785799 0.265738 4 1 0 -2.370104 -0.703476 -0.242479 5 1 0 -1.452157 -0.680678 1.333496 6 6 0 0.956504 -1.218994 0.198647 7 1 0 1.813504 -1.498059 -0.376236 8 1 0 1.050557 -1.227832 1.271377 9 1 0 -1.799115 1.635247 0.224809 10 6 0 -0.917061 1.277442 -0.265646 11 6 0 0.262196 1.150391 0.398599 12 1 0 -0.989252 1.156948 -1.330093 13 1 0 0.276317 1.337725 1.458110 14 6 0 1.422865 0.683682 -0.199295 15 1 0 2.332256 0.601856 0.356580 16 1 0 1.493647 0.610809 -1.272673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5756058 4.3734399 2.6569029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1895067786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.572695264 A.U. after 12 cycles Convg = 0.9786D-08 -V/T = 2.0001 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019246441 -0.086386797 0.000917599 2 1 -0.005043968 -0.004416409 0.006162616 3 6 -0.012877080 -0.000749790 0.012651328 4 1 0.000411323 -0.005189993 0.000365742 5 1 0.000671825 -0.004058399 0.000019237 6 6 -0.004714432 0.034792255 0.015038682 7 1 -0.001756431 -0.019811158 -0.001666692 8 1 -0.001532328 -0.006241679 0.003262596 9 1 0.000419914 0.005799007 -0.000602280 10 6 -0.006104354 0.008100660 -0.020577305 11 6 0.012713123 0.088581489 0.003333452 12 1 -0.000711808 0.003802895 -0.001009995 13 1 -0.000359241 -0.000726213 0.000560451 14 6 0.003885643 -0.036435100 -0.015713176 15 1 -0.003184359 0.015856574 0.001170917 16 1 -0.001064269 0.007082658 -0.003913172 ------------------------------------------------------------------- Cartesian Forces: Max 0.088581489 RMS 0.020772867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032263107 RMS 0.008408248 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.06451 0.00826 0.01041 0.01483 0.01616 Eigenvalues --- 0.01751 0.01839 0.02135 0.02248 0.02492 Eigenvalues --- 0.02682 0.03113 0.04023 0.04446 0.05983 Eigenvalues --- 0.06315 0.09235 0.10360 0.10845 0.11511 Eigenvalues --- 0.11720 0.11937 0.12426 0.12493 0.14437 Eigenvalues --- 0.15195 0.17865 0.17936 0.30615 0.35924 Eigenvalues --- 0.36285 0.38033 0.38393 0.39081 0.39303 Eigenvalues --- 0.39528 0.39729 0.39898 0.40694 0.42935 Eigenvalues --- 0.45366 0.525231000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00863 -0.11396 0.14514 0.03013 -0.05655 R6 R7 R8 R9 R10 1 0.05723 -0.07251 0.10223 -0.08486 -0.00160 R11 R12 R13 R14 R15 1 0.00088 0.13331 0.41761 0.02923 0.14561 R16 R17 R18 R19 R20 1 0.00467 0.00916 -0.07123 -0.37474 -0.09909 R21 R22 R23 R24 R25 1 -0.18683 -0.05934 0.10655 -0.20272 -0.00163 R26 R27 R28 R29 R30 1 -0.11890 -0.00335 -0.00104 0.14122 0.00584 R31 A1 A2 A3 A4 1 0.00939 0.06458 -0.04570 -0.01732 -0.01311 A5 A6 A7 A8 A9 1 0.02047 0.00742 -0.01484 -0.06979 0.01768 A10 A11 A12 A13 A14 1 -0.00233 0.01661 0.01164 0.02892 -0.01123 A15 A16 A17 A18 D1 1 -0.01954 -0.00070 -0.08233 0.01392 -0.19021 D2 D3 D4 D5 D6 1 -0.00712 -0.18221 0.00088 -0.24269 0.09505 D7 D8 D9 D10 D11 1 -0.26029 0.07746 -0.17847 -0.20205 0.03791 D12 D13 D14 D15 D16 1 0.01434 -0.23384 0.09482 -0.25482 0.07384 RFO step: Lambda0=4.010107142D-03 Lambda=-4.54451959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03746678 RMS(Int)= 0.00099610 Iteration 2 RMS(Cart)= 0.00095366 RMS(Int)= 0.00039497 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00039497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01694 -0.00260 0.00000 -0.00052 -0.00062 2.01632 R2 2.56420 -0.02006 0.00000 0.00767 0.00737 2.57157 R3 2.61739 -0.00053 0.00000 -0.00889 -0.00912 2.60827 R4 4.68528 0.00983 0.00000 0.03816 0.03861 4.72389 R5 4.65989 0.03226 0.00000 0.14292 0.14249 4.80238 R6 4.83372 -0.00575 0.00000 -0.02016 -0.02002 4.81369 R7 4.71525 0.00860 0.00000 0.04137 0.04157 4.75682 R8 4.98327 0.00104 0.00000 -0.00673 -0.00646 4.97682 R9 5.23521 0.02003 0.00000 0.11600 0.11622 5.35143 R10 2.02374 -0.00198 0.00000 0.00037 0.00045 2.02419 R11 2.02792 -0.00030 0.00000 -0.00080 -0.00080 2.02712 R12 4.62833 0.00843 0.00000 0.00491 0.00445 4.63277 R13 4.14171 -0.00430 0.00000 -0.10126 -0.10159 4.04012 R14 4.86714 0.01311 0.00000 0.03564 0.03619 4.90333 R15 4.64270 0.00651 0.00000 -0.00603 -0.00619 4.63650 R16 2.02017 -0.00175 0.00000 0.00030 0.00049 2.02066 R17 2.03501 0.00011 0.00000 -0.00092 -0.00102 2.03399 R18 4.68104 0.01142 0.00000 0.05510 0.05524 4.73628 R19 3.77757 -0.00672 0.00000 0.00372 0.00379 3.78137 R20 4.32295 0.01018 0.00000 0.05158 0.05139 4.37434 R21 4.55165 -0.00942 0.00000 -0.01767 -0.01793 4.53371 R22 4.20178 0.01053 0.00000 0.05882 0.05840 4.26018 R23 5.01372 0.00454 0.00000 0.00713 0.00764 5.02136 R24 4.61162 -0.00842 0.00000 -0.01715 -0.01727 4.59434 R25 2.02350 -0.00212 0.00000 0.00034 0.00057 2.02407 R26 2.56892 -0.01861 0.00000 0.00795 0.00776 2.57669 R27 2.02895 0.00019 0.00000 -0.00158 -0.00162 2.02734 R28 2.03342 -0.00070 0.00000 -0.00047 -0.00047 2.03295 R29 2.62015 -0.00123 0.00000 -0.00815 -0.00845 2.61170 R30 2.02005 -0.00184 0.00000 0.00091 0.00100 2.02105 R31 2.03745 0.00098 0.00000 -0.00132 -0.00126 2.03620 A1 2.02305 -0.00384 0.00000 -0.00128 -0.00147 2.02158 A2 2.07512 0.00101 0.00000 0.00651 0.00641 2.08153 A3 2.17422 0.00120 0.00000 -0.01154 -0.01216 2.16206 A4 2.12316 -0.00225 0.00000 0.00133 0.00048 2.12364 A5 2.12134 0.00149 0.00000 -0.00381 -0.00465 2.11669 A6 2.03468 0.00052 0.00000 -0.00390 -0.00476 2.02992 A7 2.10843 -0.00086 0.00000 -0.00088 -0.00109 2.10733 A8 2.09954 -0.00309 0.00000 -0.00334 -0.00385 2.09568 A9 2.05277 0.00059 0.00000 -0.00468 -0.00484 2.04794 A10 2.11999 -0.00320 0.00000 0.00235 0.00128 2.12127 A11 2.02218 -0.00039 0.00000 -0.00401 -0.00502 2.01716 A12 2.13207 0.00292 0.00000 -0.00891 -0.01000 2.12206 A13 2.06716 0.00066 0.00000 0.00354 0.00357 2.07073 A14 2.14948 -0.00113 0.00000 -0.01292 -0.01344 2.13604 A15 2.06259 -0.00020 0.00000 0.00665 0.00669 2.06928 A16 2.11026 -0.00152 0.00000 -0.00193 -0.00222 2.10804 A17 2.10250 -0.00219 0.00000 -0.00310 -0.00360 2.09890 A18 2.04505 -0.00009 0.00000 -0.00514 -0.00540 2.03965 D1 0.13893 0.00536 0.00000 0.06045 0.06034 0.19927 D2 -3.10212 0.00242 0.00000 -0.01866 -0.01877 -3.12089 D3 3.12089 -0.00656 0.00000 0.01481 0.01505 3.13594 D4 -0.12015 -0.00950 0.00000 -0.06430 -0.06406 -0.18422 D5 -0.17742 -0.01530 0.00000 -0.02728 -0.02752 -0.20494 D6 -3.08759 0.00172 0.00000 0.01850 0.01824 -3.06935 D7 3.12820 -0.00264 0.00000 0.02034 0.01998 -3.13500 D8 0.21803 0.01437 0.00000 0.06612 0.06574 0.28377 D9 0.09033 0.00228 0.00000 0.05287 0.05295 0.14328 D10 3.13471 -0.00597 0.00000 0.01977 0.02019 -3.12829 D11 3.08259 -0.00328 0.00000 -0.03511 -0.03508 3.04751 D12 -0.15622 -0.01152 0.00000 -0.06821 -0.06784 -0.22406 D13 3.13727 -0.00195 0.00000 0.02091 0.02066 -3.12525 D14 0.24256 0.01623 0.00000 0.07029 0.07009 0.31265 D15 -0.10130 -0.01013 0.00000 -0.01226 -0.01223 -0.11353 D16 -2.99601 0.00805 0.00000 0.03711 0.03719 -2.95882 Item Value Threshold Converged? Maximum Force 0.032263 0.000450 NO RMS Force 0.008408 0.000300 NO Maximum Displacement 0.131062 0.001800 NO RMS Displacement 0.037800 0.001200 NO Predicted change in Energy=-1.416091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029907 -0.141392 0.070180 2 1 0 -0.053200 -0.213530 1.134473 3 6 0 1.200730 0.026397 -0.485880 4 1 0 2.097958 -0.097093 0.086046 5 1 0 1.323387 0.128043 -1.546690 6 6 0 -1.214255 0.012436 -0.621709 7 1 0 -2.154973 -0.126036 -0.132575 8 1 0 -1.213112 0.019727 -1.698026 9 1 0 2.003398 2.342726 -0.464024 10 6 0 1.042324 2.113523 -0.050461 11 6 0 -0.100211 2.251860 -0.781676 12 1 0 1.015747 1.981077 1.013820 13 1 0 -0.017142 2.469701 -1.831898 14 6 0 -1.350325 1.975951 -0.260944 15 1 0 -2.228696 2.079155 -0.862304 16 1 0 -1.494123 1.920486 0.805485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066990 0.000000 3 C 1.360817 2.062874 0.000000 4 H 2.128385 2.395879 1.071153 0.000000 5 H 2.125621 3.033199 1.072704 1.821119 0.000000 6 C 1.380237 2.117377 2.418842 3.388756 2.703439 7 H 2.134772 2.455711 3.377691 4.258644 3.763411 8 H 2.133655 3.069667 2.701106 3.762943 2.543317 9 H 3.254311 3.649552 2.451557 2.502845 2.557225 10 C 2.499774 2.831857 2.137938 2.453532 2.501965 11 C 2.541309 3.122816 2.594731 3.332036 2.668797 12 H 2.547297 2.444075 2.470647 2.520066 3.175624 13 H 3.230459 4.000048 3.043799 3.839347 2.713250 14 C 2.517199 2.902335 3.218577 4.038387 3.495232 15 H 3.261139 3.738490 4.014533 4.935115 4.110051 16 H 2.633617 2.595865 3.537998 4.182255 4.084598 6 7 8 9 10 6 C 0.000000 7 H 1.069287 0.000000 8 H 1.076342 1.832753 0.000000 9 H 3.975978 4.847338 4.155119 0.000000 10 C 3.135767 3.904493 3.490765 1.071089 0.000000 11 C 2.506332 3.209013 2.657190 2.129396 1.363524 12 H 3.394615 3.975878 4.021046 1.813909 1.072820 13 H 2.989279 3.767740 2.729585 2.443314 2.103057 14 C 2.001014 2.254392 2.431223 3.379826 2.405826 15 H 2.314801 2.323963 2.443581 4.258957 3.370436 16 H 2.399138 2.346259 3.155854 3.744675 2.683927 11 12 13 14 15 11 C 0.000000 12 H 2.131312 0.000000 13 H 1.075789 3.066550 0.000000 14 C 1.382053 2.687629 2.118741 0.000000 15 H 2.137001 3.749116 2.446142 1.069495 0.000000 16 H 2.138195 2.519230 3.072279 1.077509 1.829287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337719 -1.154634 0.367778 2 1 0 0.416971 -1.258059 1.426782 3 6 0 1.452341 -0.702801 -0.268844 4 1 0 2.398009 -0.638614 0.230115 5 1 0 1.463491 -0.548608 -1.330349 6 6 0 -0.903455 -1.249963 -0.228420 7 1 0 -1.748065 -1.606985 0.321620 8 1 0 -0.990967 -1.214347 -1.300607 9 1 0 1.725600 1.732640 -0.204915 10 6 0 0.875021 1.284648 0.267368 11 6 0 -0.325278 1.184554 -0.371742 12 1 0 0.964329 1.121716 1.323975 13 1 0 -0.377287 1.442907 -1.414753 14 6 0 -1.437940 0.623943 0.226398 15 1 0 -2.363198 0.544953 -0.304147 16 1 0 -1.479334 0.509909 1.297056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5725215 4.3646527 2.6431637 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9702598598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.586522060 A.U. after 14 cycles Convg = 0.7296D-08 -V/T = 2.0003 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015169794 -0.070754277 0.001017798 2 1 -0.005222127 -0.005104804 0.006443728 3 6 -0.008523036 0.005269020 0.008296859 4 1 0.000410554 -0.004257666 0.000542059 5 1 0.000788256 -0.005705678 -0.000390499 6 6 -0.004687396 0.028492510 0.012733274 7 1 -0.001862372 -0.016426822 -0.001767661 8 1 -0.001823428 -0.005766916 0.002795403 9 1 0.000480364 0.004890975 -0.000783694 10 6 -0.001602209 0.002816636 -0.015590183 11 6 0.009742671 0.072233025 0.002033749 12 1 -0.000484852 0.005422267 -0.000121071 13 1 -0.000252179 -0.000831979 0.000349983 14 6 0.002331565 -0.029517216 -0.013335787 15 1 -0.003030007 0.013020741 0.001263543 16 1 -0.001435600 0.006220184 -0.003487501 ------------------------------------------------------------------- Cartesian Forces: Max 0.072233025 RMS 0.016945619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025135849 RMS 0.006528431 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06149 0.00933 0.01177 0.01457 0.01576 Eigenvalues --- 0.01778 0.01841 0.02171 0.02227 0.02491 Eigenvalues --- 0.02645 0.03125 0.04015 0.04528 0.06050 Eigenvalues --- 0.06585 0.08976 0.10183 0.10679 0.11352 Eigenvalues --- 0.11395 0.11736 0.12312 0.12524 0.14413 Eigenvalues --- 0.15150 0.17654 0.17829 0.30521 0.35828 Eigenvalues --- 0.36175 0.37862 0.38348 0.38904 0.39263 Eigenvalues --- 0.39440 0.39665 0.39868 0.40623 0.42814 Eigenvalues --- 0.45322 0.523691000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00715 -0.11321 0.14344 0.03763 -0.02840 R6 R7 R8 R9 R10 1 0.04281 -0.07669 0.09405 -0.05174 -0.00075 R11 R12 R13 R14 R15 1 0.00042 0.13554 0.39386 0.03810 0.14374 R16 R17 R18 R19 R20 1 0.00524 0.00964 -0.07234 -0.39039 -0.09883 R21 R22 R23 R24 R25 1 -0.19599 -0.05638 0.10144 -0.21231 -0.00120 R26 R27 R28 R29 R30 1 -0.11866 -0.00390 -0.00085 0.14021 0.00644 R31 A1 A2 A3 A4 1 0.00994 0.06199 -0.04295 -0.01834 -0.00691 A5 A6 A7 A8 A9 1 0.02370 0.00878 -0.02221 -0.07549 0.01240 A10 A11 A12 A13 A14 1 0.00526 0.01777 0.01600 0.02952 -0.01422 A15 A16 A17 A18 D1 1 -0.01807 -0.00755 -0.08914 0.00824 -0.17923 D2 D3 D4 D5 D6 1 -0.00350 -0.17959 -0.00385 -0.25034 0.10672 D7 D8 D9 D10 D11 1 -0.26158 0.09548 -0.17105 -0.19741 0.03240 D12 D13 D14 D15 D16 1 0.00604 -0.23499 0.11308 -0.25793 0.09013 RFO step: Lambda0=3.689537446D-03 Lambda=-3.43591671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.02996088 RMS(Int)= 0.00087865 Iteration 2 RMS(Cart)= 0.00088106 RMS(Int)= 0.00051569 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00051569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01632 -0.00083 0.00000 0.00191 0.00181 2.01813 R2 2.57157 -0.01205 0.00000 0.01371 0.01347 2.58504 R3 2.60827 0.00094 0.00000 -0.00908 -0.00932 2.59894 R4 4.72389 0.00770 0.00000 0.03469 0.03487 4.75876 R5 4.80238 0.02514 0.00000 0.13164 0.13148 4.93386 R6 4.81369 -0.00317 0.00000 0.00928 0.00960 4.82329 R7 4.75682 0.00758 0.00000 0.05085 0.05112 4.80794 R8 4.97682 0.00181 0.00000 0.00849 0.00876 4.98558 R9 5.35143 0.01604 0.00000 0.10079 0.10100 5.45243 R10 2.02419 -0.00112 0.00000 0.00110 0.00122 2.02541 R11 2.02712 -0.00006 0.00000 -0.00038 -0.00038 2.02673 R12 4.63277 0.00603 0.00000 -0.00401 -0.00434 4.62843 R13 4.04012 -0.00349 0.00000 -0.09706 -0.09752 3.94260 R14 4.90333 0.00932 0.00000 0.02311 0.02362 4.92695 R15 4.63650 0.00455 0.00000 -0.01289 -0.01313 4.62337 R16 2.02066 -0.00125 0.00000 0.00084 0.00110 2.02176 R17 2.03399 -0.00007 0.00000 -0.00201 -0.00212 2.03187 R18 4.73628 0.00987 0.00000 0.06250 0.06268 4.79896 R19 3.78137 -0.00557 0.00000 0.01989 0.01995 3.80132 R20 4.37434 0.00835 0.00000 0.05614 0.05590 4.43024 R21 4.53371 -0.00793 0.00000 -0.00955 -0.00979 4.52392 R22 4.26018 0.00914 0.00000 0.06692 0.06638 4.32656 R23 5.02136 0.00456 0.00000 0.01864 0.01913 5.04049 R24 4.59434 -0.00737 0.00000 -0.01086 -0.01094 4.58341 R25 2.02407 -0.00119 0.00000 0.00098 0.00116 2.02523 R26 2.57669 -0.01129 0.00000 0.01380 0.01351 2.59020 R27 2.02734 0.00003 0.00000 -0.00117 -0.00124 2.02609 R28 2.03295 -0.00053 0.00000 -0.00065 -0.00065 2.03229 R29 2.61170 0.00053 0.00000 -0.00903 -0.00941 2.60229 R30 2.02105 -0.00118 0.00000 0.00145 0.00158 2.02263 R31 2.03620 0.00033 0.00000 -0.00267 -0.00261 2.03358 A1 2.02158 -0.00124 0.00000 0.00423 0.00400 2.02557 A2 2.08153 0.00020 0.00000 0.00332 0.00317 2.08470 A3 2.16206 -0.00060 0.00000 -0.01503 -0.01542 2.14665 A4 2.12364 -0.00191 0.00000 -0.00364 -0.00510 2.11853 A5 2.11669 0.00082 0.00000 -0.00784 -0.00927 2.10742 A6 2.02992 0.00034 0.00000 -0.00345 -0.00494 2.02498 A7 2.10733 -0.00057 0.00000 0.00135 0.00121 2.10854 A8 2.09568 -0.00289 0.00000 -0.00282 -0.00316 2.09252 A9 2.04794 0.00013 0.00000 -0.00661 -0.00664 2.04129 A10 2.12127 -0.00232 0.00000 -0.00237 -0.00381 2.11746 A11 2.01716 0.00005 0.00000 -0.00100 -0.00241 2.01475 A12 2.12206 0.00104 0.00000 -0.01631 -0.01785 2.10421 A13 2.07073 0.00076 0.00000 0.00289 0.00282 2.07354 A14 2.13604 -0.00154 0.00000 -0.01308 -0.01354 2.12250 A15 2.06928 0.00000 0.00000 0.00606 0.00601 2.07530 A16 2.10804 -0.00098 0.00000 0.00026 0.00011 2.10815 A17 2.09890 -0.00242 0.00000 -0.00309 -0.00343 2.09547 A18 2.03965 -0.00035 0.00000 -0.00621 -0.00630 2.03335 D1 0.19927 0.00466 0.00000 0.06115 0.06098 0.26025 D2 -3.12089 -0.00043 0.00000 -0.04129 -0.04129 3.12101 D3 3.13594 -0.00452 0.00000 0.01966 0.01984 -3.12741 D4 -0.18422 -0.00961 0.00000 -0.08277 -0.08243 -0.26665 D5 -0.20494 -0.01200 0.00000 -0.01855 -0.01878 -0.22372 D6 -3.06935 0.00200 0.00000 0.01648 0.01631 -3.05304 D7 -3.13500 -0.00235 0.00000 0.02428 0.02370 -3.11130 D8 0.28377 0.01165 0.00000 0.05930 0.05879 0.34256 D9 0.14328 0.00272 0.00000 0.06021 0.06006 0.20334 D10 -3.12829 -0.00425 0.00000 0.02321 0.02346 -3.10483 D11 3.04751 -0.00356 0.00000 -0.04133 -0.04108 3.00643 D12 -0.22406 -0.01053 0.00000 -0.07833 -0.07769 -0.30175 D13 -3.12525 -0.00160 0.00000 0.02423 0.02390 -3.10135 D14 0.31265 0.01324 0.00000 0.06095 0.06074 0.37338 D15 -0.11353 -0.00851 0.00000 -0.01297 -0.01297 -0.12650 D16 -2.95882 0.00633 0.00000 0.02375 0.02386 -2.93495 Item Value Threshold Converged? Maximum Force 0.025136 0.000450 NO RMS Force 0.006528 0.000300 NO Maximum Displacement 0.107169 0.001800 NO RMS Displacement 0.030272 0.001200 NO Predicted change in Energy=-1.074853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036921 -0.173199 0.086298 2 1 0 -0.067470 -0.267277 1.149655 3 6 0 1.196526 0.048372 -0.462146 4 1 0 2.094480 -0.110198 0.101138 5 1 0 1.316624 0.135844 -1.524305 6 6 0 -1.209225 0.003818 -0.610715 7 1 0 -2.156429 -0.153271 -0.138759 8 1 0 -1.196611 0.017536 -1.685774 9 1 0 2.004530 2.360446 -0.479852 10 6 0 1.047346 2.093674 -0.078378 11 6 0 -0.104508 2.282857 -0.796845 12 1 0 1.012075 1.972533 0.986335 13 1 0 -0.029438 2.526412 -1.841653 14 6 0 -1.341024 1.982053 -0.270657 15 1 0 -2.229126 2.100401 -0.856211 16 1 0 -1.473229 1.923028 0.795685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067947 0.000000 3 C 1.367946 2.072491 0.000000 4 H 2.132385 2.407922 1.071800 0.000000 5 H 2.126414 3.037809 1.072501 1.818699 0.000000 6 C 1.375302 2.115655 2.410745 3.381450 2.689236 7 H 2.131516 2.456982 3.374544 4.257891 3.750390 8 H 2.126382 3.065246 2.687996 3.747086 2.521194 9 H 3.302636 3.722016 2.449259 2.539630 2.552049 10 C 2.518227 2.885302 2.086334 2.446583 2.448737 11 C 2.610885 3.208336 2.607228 3.371741 2.675534 12 H 2.552377 2.491755 2.415474 2.508574 3.125618 13 H 3.317371 4.093174 3.089775 3.903483 2.761776 14 C 2.544251 2.949358 3.196083 4.039608 3.470333 15 H 3.295959 3.781820 4.012631 4.949428 4.108306 16 H 2.638253 2.626574 3.496293 4.164728 4.044708 6 7 8 9 10 6 C 0.000000 7 H 1.069867 0.000000 8 H 1.075221 1.828574 0.000000 9 H 3.987360 4.873264 4.146177 0.000000 10 C 3.121376 3.913640 3.453898 1.071704 0.000000 11 C 2.539501 3.252411 2.667314 2.134138 1.370676 12 H 3.370546 3.977976 3.980009 1.812497 1.072162 13 H 3.044764 3.821602 2.771471 2.453380 2.110892 14 C 2.011573 2.289518 2.425436 3.373377 2.398696 15 H 2.344383 2.366233 2.468317 4.258300 3.367542 16 H 2.393957 2.377176 3.140869 3.730032 2.673276 11 12 13 14 15 11 C 0.000000 12 H 2.126684 0.000000 13 H 1.075444 3.064155 0.000000 14 C 1.377072 2.667806 2.117690 0.000000 15 H 2.133265 3.730511 2.447695 1.070330 0.000000 16 H 2.130499 2.493097 3.066620 1.076127 1.825268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413913 -1.174273 0.348916 2 1 0 0.506444 -1.323850 1.402280 3 6 0 1.482244 -0.585922 -0.270590 4 1 0 2.435622 -0.509942 0.213199 5 1 0 1.477285 -0.417322 -1.329745 6 6 0 -0.818938 -1.304032 -0.246649 7 1 0 -1.638424 -1.745762 0.280544 8 1 0 -0.907266 -1.235947 -1.316071 9 1 0 1.608700 1.858481 -0.182398 10 6 0 0.803918 1.312240 0.267598 11 6 0 -0.414699 1.200961 -0.349931 12 1 0 0.899598 1.135341 1.320728 13 1 0 -0.504663 1.505439 -1.377442 14 6 0 -1.465876 0.536919 0.242019 15 1 0 -2.400622 0.426277 -0.267504 16 1 0 -1.480048 0.391929 1.308239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800145 4.3350040 2.6257582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6239664187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.597103285 A.U. after 12 cycles Convg = 0.6736D-08 -V/T = 2.0004 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010462497 -0.056167044 0.000589475 2 1 -0.004641949 -0.005043366 0.005607079 3 6 -0.005060383 0.010201245 0.005572665 4 1 0.000366172 -0.003265725 0.000484408 5 1 0.001023200 -0.006096575 -0.000636120 6 6 -0.003922164 0.019788992 0.010429252 7 1 -0.001693892 -0.013015484 -0.001570583 8 1 -0.001954588 -0.005030045 0.001914878 9 1 0.000486417 0.003850564 -0.000678616 10 6 0.001494866 -0.002275514 -0.011410389 11 6 0.006321550 0.056774794 0.001143196 12 1 0.000372865 0.006163489 0.000766832 13 1 -0.000139309 -0.001049398 0.000076511 14 6 0.001193497 -0.020280055 -0.010878830 15 1 -0.002582210 0.010340956 0.001164088 16 1 -0.001726568 0.005103165 -0.002573844 ------------------------------------------------------------------- Cartesian Forces: Max 0.056774794 RMS 0.013241285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018764153 RMS 0.004922318 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06216 0.00931 0.01202 0.01449 0.01545 Eigenvalues --- 0.01811 0.01859 0.02188 0.02365 0.02486 Eigenvalues --- 0.02644 0.03175 0.03999 0.04525 0.06002 Eigenvalues --- 0.06875 0.08639 0.09904 0.10386 0.11033 Eigenvalues --- 0.11219 0.11598 0.12197 0.12506 0.14347 Eigenvalues --- 0.15092 0.17441 0.17727 0.30442 0.35715 Eigenvalues --- 0.36058 0.37678 0.38290 0.38714 0.39219 Eigenvalues --- 0.39382 0.39609 0.39848 0.40599 0.42687 Eigenvalues --- 0.45282 0.522911000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00657 -0.11537 0.14262 0.03610 -0.03088 R6 R7 R8 R9 R10 1 0.03746 -0.08264 0.09044 -0.05256 -0.00070 R11 R12 R13 R14 R15 1 -0.00001 0.13757 0.39558 0.03973 0.14430 R16 R17 R18 R19 R20 1 0.00544 0.00978 -0.07791 -0.39124 -0.10368 R21 R22 R23 R24 R25 1 -0.19452 -0.06233 0.09772 -0.21052 -0.00155 R26 R27 R28 R29 R30 1 -0.12133 -0.00451 -0.00083 0.13960 0.00666 R31 A1 A2 A3 A4 1 0.01016 0.06066 -0.04144 -0.01807 -0.00092 A5 A6 A7 A8 A9 1 0.02909 0.01352 -0.02591 -0.07914 0.00952 A10 A11 A12 A13 A14 1 0.01258 0.02318 0.02158 0.02958 -0.01487 A15 A16 A17 A18 D1 1 -0.01782 -0.01138 -0.09293 0.00527 -0.17877 D2 D3 D4 D5 D6 1 0.00107 -0.17861 0.00123 -0.24707 0.10674 D7 D8 D9 D10 D11 1 -0.26102 0.09280 -0.17205 -0.19536 0.03350 D12 D13 D14 D15 D16 1 0.01019 -0.23457 0.11054 -0.25351 0.09160 RFO step: Lambda0=1.352223590D-03 Lambda=-2.55165790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02571881 RMS(Int)= 0.00078102 Iteration 2 RMS(Cart)= 0.00084533 RMS(Int)= 0.00052495 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00052495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01813 -0.00011 0.00000 0.00331 0.00326 2.02139 R2 2.58504 -0.00601 0.00000 0.01486 0.01480 2.59985 R3 2.59894 0.00129 0.00000 -0.00293 -0.00308 2.59586 R4 4.75876 0.00587 0.00000 0.03538 0.03529 4.79405 R5 4.93386 0.01876 0.00000 0.11910 0.11900 5.05286 R6 4.82329 -0.00075 0.00000 0.04158 0.04186 4.86516 R7 4.80794 0.00660 0.00000 0.05395 0.05414 4.86208 R8 4.98558 0.00229 0.00000 0.02676 0.02696 5.01254 R9 5.45243 0.01236 0.00000 0.09034 0.09043 5.54286 R10 2.02541 -0.00026 0.00000 0.00198 0.00198 2.02739 R11 2.02673 0.00025 0.00000 0.00048 0.00048 2.02721 R12 4.62843 0.00363 0.00000 -0.01102 -0.01095 4.61748 R13 3.94260 -0.00392 0.00000 -0.08257 -0.08322 3.85938 R14 4.92695 0.00660 0.00000 0.01558 0.01582 4.94277 R15 4.62337 0.00246 0.00000 -0.01698 -0.01699 4.60638 R16 2.02176 -0.00103 0.00000 0.00091 0.00110 2.02285 R17 2.03187 -0.00001 0.00000 -0.00177 -0.00183 2.03004 R18 4.79896 0.00830 0.00000 0.06280 0.06295 4.86191 R19 3.80132 -0.00366 0.00000 0.01194 0.01214 3.81346 R20 4.43024 0.00699 0.00000 0.05846 0.05828 4.48852 R21 4.52392 -0.00623 0.00000 -0.01502 -0.01519 4.50873 R22 4.32656 0.00784 0.00000 0.07476 0.07438 4.40094 R23 5.04049 0.00433 0.00000 0.03341 0.03371 5.07421 R24 4.58341 -0.00586 0.00000 -0.01830 -0.01836 4.56505 R25 2.02523 -0.00029 0.00000 0.00184 0.00180 2.02703 R26 2.59020 -0.00539 0.00000 0.01483 0.01464 2.60484 R27 2.02609 0.00023 0.00000 0.00013 0.00006 2.02616 R28 2.03229 -0.00032 0.00000 -0.00049 -0.00049 2.03181 R29 2.60229 0.00110 0.00000 -0.00348 -0.00373 2.59856 R30 2.02263 -0.00097 0.00000 0.00138 0.00148 2.02411 R31 2.03358 0.00015 0.00000 -0.00264 -0.00260 2.03099 A1 2.02557 -0.00018 0.00000 0.00677 0.00655 2.03212 A2 2.08470 -0.00035 0.00000 -0.00260 -0.00279 2.08192 A3 2.14665 -0.00093 0.00000 -0.01289 -0.01321 2.13344 A4 2.11853 -0.00176 0.00000 -0.01119 -0.01281 2.10572 A5 2.10742 0.00023 0.00000 -0.00996 -0.01158 2.09584 A6 2.02498 0.00008 0.00000 -0.00389 -0.00562 2.01936 A7 2.10854 -0.00043 0.00000 -0.00057 -0.00090 2.10763 A8 2.09252 -0.00223 0.00000 -0.00381 -0.00423 2.08829 A9 2.04129 -0.00016 0.00000 -0.00827 -0.00851 2.03278 A10 2.11746 -0.00198 0.00000 -0.01055 -0.01183 2.10563 A11 2.01475 0.00004 0.00000 -0.00060 -0.00203 2.01272 A12 2.10421 0.00017 0.00000 -0.01650 -0.01798 2.08623 A13 2.07354 0.00048 0.00000 0.00064 0.00047 2.07402 A14 2.12250 -0.00118 0.00000 -0.00934 -0.00982 2.11268 A15 2.07530 -0.00010 0.00000 0.00243 0.00226 2.07755 A16 2.10815 -0.00066 0.00000 -0.00004 -0.00032 2.10782 A17 2.09547 -0.00200 0.00000 -0.00540 -0.00580 2.08966 A18 2.03335 -0.00048 0.00000 -0.00756 -0.00781 2.02554 D1 0.26025 0.00414 0.00000 0.05229 0.05197 0.31222 D2 3.12101 -0.00205 0.00000 -0.05503 -0.05481 3.06620 D3 -3.12741 -0.00260 0.00000 0.01198 0.01177 -3.11564 D4 -0.26665 -0.00879 0.00000 -0.09533 -0.09501 -0.36166 D5 -0.22372 -0.00871 0.00000 -0.02771 -0.02780 -0.25152 D6 -3.05304 0.00181 0.00000 0.02083 0.02074 -3.03230 D7 -3.11130 -0.00177 0.00000 0.01272 0.01232 -3.09899 D8 0.34256 0.00875 0.00000 0.06125 0.06086 0.40342 D9 0.20334 0.00298 0.00000 0.05586 0.05545 0.25879 D10 -3.10483 -0.00262 0.00000 0.01237 0.01217 -3.09266 D11 3.00643 -0.00323 0.00000 -0.04124 -0.04086 2.96556 D12 -0.30175 -0.00883 0.00000 -0.08473 -0.08414 -0.38589 D13 -3.10135 -0.00100 0.00000 0.01299 0.01282 -3.08853 D14 0.37338 0.01005 0.00000 0.05981 0.05965 0.43304 D15 -0.12650 -0.00655 0.00000 -0.03071 -0.03072 -0.15722 D16 -2.93495 0.00450 0.00000 0.01611 0.01612 -2.91883 Item Value Threshold Converged? Maximum Force 0.018764 0.000450 NO RMS Force 0.004922 0.000300 NO Maximum Displacement 0.100527 0.001800 NO RMS Displacement 0.025946 0.001200 NO Predicted change in Energy=-8.923298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039732 -0.203460 0.096836 2 1 0 -0.076025 -0.320474 1.159468 3 6 0 1.193737 0.070837 -0.447299 4 1 0 2.091279 -0.118113 0.109229 5 1 0 1.310462 0.130889 -1.511991 6 6 0 -1.207942 -0.002436 -0.597318 7 1 0 -2.156741 -0.187196 -0.137424 8 1 0 -1.191689 0.014928 -1.671306 9 1 0 2.005457 2.375133 -0.490307 10 6 0 1.053186 2.077803 -0.096142 11 6 0 -0.105153 2.312708 -0.805452 12 1 0 1.008922 1.979438 0.970614 13 1 0 -0.032205 2.571849 -1.846389 14 6 0 -1.334869 1.986944 -0.283375 15 1 0 -2.228319 2.126614 -0.857412 16 1 0 -1.462769 1.927566 0.782085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069671 0.000000 3 C 1.375780 2.084976 0.000000 4 H 2.132756 2.416849 1.072850 0.000000 5 H 2.126767 3.043480 1.072753 1.816599 0.000000 6 C 1.373672 2.113926 2.407475 3.376011 2.682678 7 H 2.129992 2.455416 3.374656 4.255735 3.743275 8 H 2.121562 3.061125 2.681711 3.737095 2.509897 9 H 3.343154 3.784260 2.443465 2.565753 2.561931 10 C 2.536902 2.933156 2.042297 2.437594 2.421011 11 C 2.673856 3.285637 2.615602 3.401448 2.695087 12 H 2.574531 2.549975 2.384825 2.512608 3.109885 13 H 3.387997 4.171646 3.116961 3.945823 2.805862 14 C 2.572900 2.998444 3.176821 4.040285 3.457198 15 H 3.336128 3.832547 4.013089 4.963076 4.115138 16 H 2.652521 2.668175 3.466389 4.155574 4.022641 6 7 8 9 10 6 C 0.000000 7 H 1.070447 0.000000 8 H 1.074252 1.823451 0.000000 9 H 3.998777 4.900403 4.145729 0.000000 10 C 3.113080 3.928810 3.431626 1.072656 0.000000 11 C 2.572811 3.302241 2.685155 2.134921 1.378423 12 H 3.361655 3.992928 3.960016 1.812166 1.072195 13 H 3.093457 3.878988 2.812988 2.455549 2.117905 14 C 2.017995 2.328876 2.415720 3.369168 2.397106 15 H 2.375221 2.424299 2.489226 4.256922 3.369004 16 H 2.385916 2.408176 3.122627 3.721275 2.669060 11 12 13 14 15 11 C 0.000000 12 H 2.122886 0.000000 13 H 1.075186 3.061112 0.000000 14 C 1.375096 2.658177 2.117088 0.000000 15 H 2.131940 3.720628 2.449332 1.071111 0.000000 16 H 2.124084 2.479414 3.061126 1.074752 1.820340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528288 -1.169398 0.332174 2 1 0 0.644230 -1.352919 1.379587 3 6 0 1.516834 -0.428068 -0.272786 4 1 0 2.473036 -0.304231 0.197691 5 1 0 1.495853 -0.267570 -1.333257 6 6 0 -0.696949 -1.373985 -0.254266 7 1 0 -1.462690 -1.922289 0.254520 8 1 0 -0.796483 -1.289635 -1.320565 9 1 0 1.429339 2.011443 -0.164854 10 6 0 0.694556 1.361252 0.268665 11 6 0 -0.535344 1.192614 -0.330464 12 1 0 0.796770 1.191848 1.322448 13 1 0 -0.666653 1.520240 -1.346065 14 6 0 -1.503982 0.406211 0.247636 15 1 0 -2.440296 0.239188 -0.245008 16 1 0 -1.493522 0.242166 1.309743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872754 4.2943654 2.6035418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.1199765594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.605915266 A.U. after 14 cycles Convg = 0.2934D-08 -V/T = 2.0006 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005416822 -0.042242181 0.000146111 2 1 -0.003553791 -0.004618975 0.004241976 3 6 -0.002952827 0.012072039 0.004265974 4 1 0.000446781 -0.002182419 0.000080169 5 1 0.001252427 -0.005093840 -0.000534402 6 6 -0.001859037 0.011259804 0.007842159 7 1 -0.001567007 -0.009505823 -0.001107617 8 1 -0.001906898 -0.004137086 0.001058867 9 1 0.000605359 0.002693245 -0.000190396 10 6 0.002739190 -0.005235443 -0.008463012 11 6 0.002683258 0.042097811 0.000427868 12 1 0.001295674 0.005734951 0.001113525 13 1 -0.000018175 -0.001026871 -0.000152494 14 6 0.001399698 -0.011396983 -0.007941594 15 1 -0.002074354 0.007613739 0.000749143 16 1 -0.001907121 0.003968030 -0.001536279 ------------------------------------------------------------------- Cartesian Forces: Max 0.042242181 RMS 0.009777720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013547357 RMS 0.003593284 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.06449 0.00976 0.01200 0.01496 0.01640 Eigenvalues --- 0.01805 0.01861 0.02186 0.02460 0.02489 Eigenvalues --- 0.02733 0.03321 0.03976 0.04506 0.05931 Eigenvalues --- 0.06861 0.08264 0.09563 0.10084 0.10739 Eigenvalues --- 0.11098 0.11454 0.12062 0.12464 0.14271 Eigenvalues --- 0.15017 0.17241 0.17637 0.30387 0.35589 Eigenvalues --- 0.35955 0.37491 0.38231 0.38549 0.39190 Eigenvalues --- 0.39348 0.39536 0.39836 0.40576 0.42559 Eigenvalues --- 0.45248 0.520181000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00590 -0.11920 0.14147 0.02719 -0.05546 R6 R7 R8 R9 R10 1 0.02384 -0.09473 0.08144 -0.07376 -0.00100 R11 R12 R13 R14 R15 1 -0.00035 0.13960 0.41030 0.03931 0.14631 R16 R17 R18 R19 R20 1 0.00480 0.01006 -0.09084 -0.38660 -0.11473 R21 R22 R23 R24 R25 1 -0.18897 -0.07913 0.08829 -0.20310 -0.00206 R26 R27 R28 R29 R30 1 -0.12517 -0.00490 -0.00076 0.13878 0.00604 R31 A1 A2 A3 A4 1 0.01053 0.05811 -0.04013 -0.01457 0.00660 A5 A6 A7 A8 A9 1 0.03708 0.02142 -0.03002 -0.08242 0.00729 A10 A11 A12 A13 A14 1 0.02056 0.03066 0.03058 0.02877 -0.01237 A15 A16 A17 A18 D1 1 -0.01833 -0.01531 -0.09567 0.00298 -0.18432 D2 D3 D4 D5 D6 1 0.01471 -0.17693 0.02210 -0.23597 0.09829 D7 D8 D9 D10 D11 1 -0.25914 0.07513 -0.18014 -0.19277 0.04195 D12 D13 D14 D15 D16 1 0.02931 -0.23278 0.09430 -0.23989 0.08719 RFO step: Lambda0=5.025214784D-05 Lambda=-1.68918811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02525138 RMS(Int)= 0.00068103 Iteration 2 RMS(Cart)= 0.00079587 RMS(Int)= 0.00042710 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00042710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02139 -0.00015 0.00000 0.00335 0.00336 2.02474 R2 2.59985 -0.00230 0.00000 0.01154 0.01157 2.61142 R3 2.59586 0.00064 0.00000 0.00585 0.00582 2.60169 R4 4.79405 0.00448 0.00000 0.04207 0.04197 4.83602 R5 5.05286 0.01355 0.00000 0.10912 0.10897 5.16183 R6 4.86516 0.00068 0.00000 0.06583 0.06602 4.93118 R7 4.86208 0.00522 0.00000 0.04901 0.04906 4.91113 R8 5.01254 0.00210 0.00000 0.04197 0.04211 5.05465 R9 5.54286 0.00945 0.00000 0.09442 0.09440 5.63726 R10 2.02739 0.00033 0.00000 0.00291 0.00284 2.03024 R11 2.02721 0.00038 0.00000 0.00119 0.00119 2.02840 R12 4.61748 0.00173 0.00000 -0.01406 -0.01381 4.60367 R13 3.85938 -0.00463 0.00000 -0.06023 -0.06083 3.79855 R14 4.94277 0.00470 0.00000 0.01353 0.01366 4.95643 R15 4.60638 0.00083 0.00000 -0.01599 -0.01586 4.59052 R16 2.02285 -0.00067 0.00000 0.00146 0.00156 2.02442 R17 2.03004 0.00008 0.00000 -0.00069 -0.00068 2.02936 R18 4.86191 0.00641 0.00000 0.05478 0.05490 4.91681 R19 3.81346 -0.00170 0.00000 -0.01245 -0.01211 3.80134 R20 4.48852 0.00569 0.00000 0.05331 0.05321 4.54173 R21 4.50873 -0.00427 0.00000 -0.02608 -0.02621 4.48252 R22 4.40094 0.00643 0.00000 0.07641 0.07620 4.47714 R23 5.07421 0.00342 0.00000 0.04257 0.04267 5.11688 R24 4.56505 -0.00404 0.00000 -0.03268 -0.03276 4.53229 R25 2.02703 0.00038 0.00000 0.00294 0.00279 2.02982 R26 2.60484 -0.00156 0.00000 0.01124 0.01114 2.61598 R27 2.02616 0.00036 0.00000 0.00113 0.00109 2.02724 R28 2.03181 -0.00010 0.00000 -0.00014 -0.00014 2.03167 R29 2.59856 0.00064 0.00000 0.00511 0.00501 2.60357 R30 2.02411 -0.00071 0.00000 0.00165 0.00171 2.02582 R31 2.03099 0.00022 0.00000 -0.00154 -0.00150 2.02948 A1 2.03212 -0.00023 0.00000 0.00723 0.00708 2.03921 A2 2.08192 -0.00031 0.00000 -0.00655 -0.00670 2.07522 A3 2.13344 -0.00066 0.00000 -0.01014 -0.01049 2.12294 A4 2.10572 -0.00130 0.00000 -0.01397 -0.01505 2.09067 A5 2.09584 -0.00011 0.00000 -0.00831 -0.00944 2.08640 A6 2.01936 -0.00044 0.00000 -0.00681 -0.00806 2.01129 A7 2.10763 -0.00044 0.00000 -0.00538 -0.00618 2.10145 A8 2.08829 -0.00131 0.00000 -0.00635 -0.00715 2.08113 A9 2.03278 -0.00046 0.00000 -0.01104 -0.01184 2.02094 A10 2.10563 -0.00151 0.00000 -0.01404 -0.01472 2.09090 A11 2.01272 -0.00054 0.00000 -0.00408 -0.00499 2.00773 A12 2.08623 0.00009 0.00000 -0.01001 -0.01092 2.07531 A13 2.07402 0.00013 0.00000 -0.00127 -0.00152 2.07250 A14 2.11268 -0.00077 0.00000 -0.00626 -0.00678 2.10590 A15 2.07755 -0.00014 0.00000 -0.00116 -0.00142 2.07613 A16 2.10782 -0.00068 0.00000 -0.00393 -0.00458 2.10324 A17 2.08966 -0.00109 0.00000 -0.00829 -0.00902 2.08064 A18 2.02554 -0.00063 0.00000 -0.00996 -0.01063 2.01491 D1 0.31222 0.00346 0.00000 0.03269 0.03240 0.34462 D2 3.06620 -0.00217 0.00000 -0.05565 -0.05538 3.01082 D3 -3.11564 -0.00129 0.00000 -0.00523 -0.00559 -3.12123 D4 -0.36166 -0.00691 0.00000 -0.09358 -0.09337 -0.45503 D5 -0.25152 -0.00568 0.00000 -0.04250 -0.04240 -0.29392 D6 -3.03230 0.00147 0.00000 0.03241 0.03236 -2.99995 D7 -3.09899 -0.00082 0.00000 -0.00568 -0.00580 -3.10478 D8 0.40342 0.00634 0.00000 0.06924 0.06896 0.47237 D9 0.25879 0.00280 0.00000 0.03928 0.03889 0.29768 D10 -3.09266 -0.00147 0.00000 -0.00844 -0.00876 -3.10142 D11 2.96556 -0.00246 0.00000 -0.03548 -0.03517 2.93039 D12 -0.38589 -0.00672 0.00000 -0.08320 -0.08282 -0.46871 D13 -3.08853 -0.00022 0.00000 -0.00528 -0.00526 -3.09380 D14 0.43304 0.00720 0.00000 0.06410 0.06393 0.49697 D15 -0.15722 -0.00446 0.00000 -0.05311 -0.05303 -0.21024 D16 -2.91883 0.00296 0.00000 0.01628 0.01617 -2.90266 Item Value Threshold Converged? Maximum Force 0.013547 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.107508 0.001800 NO RMS Displacement 0.025397 0.001200 NO Predicted change in Energy=-6.858423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039980 -0.232812 0.103194 2 1 0 -0.080327 -0.377364 1.164079 3 6 0 1.190708 0.090002 -0.436113 4 1 0 2.087491 -0.120404 0.116832 5 1 0 1.308296 0.125858 -1.502432 6 6 0 -1.211629 -0.001911 -0.581914 7 1 0 -2.156782 -0.228751 -0.131513 8 1 0 -1.197260 0.012978 -1.655604 9 1 0 2.006927 2.384413 -0.501836 10 6 0 1.058819 2.068738 -0.107877 11 6 0 -0.102877 2.340823 -0.809856 12 1 0 1.013365 1.995032 0.961393 13 1 0 -0.028715 2.608415 -1.848492 14 6 0 -1.332084 1.985984 -0.298651 15 1 0 -2.226728 2.158289 -0.863577 16 1 0 -1.461626 1.933739 0.766184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071448 0.000000 3 C 1.381902 2.096324 0.000000 4 H 2.130482 2.421195 1.074355 0.000000 5 H 2.127093 3.048243 1.073381 1.813782 0.000000 6 C 1.376753 2.114072 2.408511 3.374385 2.685833 7 H 2.129778 2.452001 3.376399 4.252912 3.743251 8 H 2.119689 3.057862 2.682439 3.734824 2.512770 9 H 3.377240 3.841785 2.436156 2.581346 2.567167 10 C 2.559110 2.983110 2.010108 2.429199 2.404538 11 C 2.731522 3.359385 2.622830 3.422587 2.716088 12 H 2.609469 2.620212 2.369307 2.518352 3.106642 13 H 3.446995 4.241831 3.134360 3.973321 2.840852 14 C 2.598859 3.048260 3.158817 4.037696 3.446848 15 H 3.381401 3.892039 4.017387 4.976558 4.127384 16 H 2.674803 2.721673 3.446703 4.151793 4.010924 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.073890 1.817132 0.000000 9 H 4.007500 4.929730 4.149904 0.000000 10 C 3.109217 3.952101 3.422207 1.074134 0.000000 11 C 2.601863 3.358777 2.707735 2.132616 1.384319 12 H 3.364547 4.023616 3.957787 1.811028 1.072771 13 H 3.133258 3.940330 2.852893 2.451020 2.122197 14 C 2.011585 2.369201 2.398386 3.368832 2.399929 15 H 2.403377 2.497753 2.507882 4.255094 3.372524 16 H 2.372047 2.442430 3.102301 3.720463 2.671114 11 12 13 14 15 11 C 0.000000 12 H 2.122001 0.000000 13 H 1.075114 3.059023 0.000000 14 C 1.377749 2.662503 2.118537 0.000000 15 H 2.132357 3.722280 2.450292 1.072016 0.000000 16 H 2.120334 2.483434 3.056951 1.073957 1.814366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701678 -1.116889 0.314715 2 1 0 0.860031 -1.322713 1.354215 3 6 0 1.548438 -0.197960 -0.275386 4 1 0 2.491706 0.031127 0.185053 5 1 0 1.509179 -0.047953 -1.337508 6 6 0 -0.505000 -1.456485 -0.254541 7 1 0 -1.161338 -2.145993 0.236814 8 1 0 -0.624347 -1.375253 -1.318683 9 1 0 1.133197 2.199538 -0.155236 10 6 0 0.510909 1.434723 0.270885 11 6 0 -0.709112 1.136735 -0.311431 12 1 0 0.631390 1.287358 1.326634 13 1 0 -0.895367 1.464737 -1.318205 14 6 0 -1.542290 0.192357 0.247278 15 1 0 -2.466584 -0.068043 -0.229263 16 1 0 -1.505597 0.022310 1.307052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899314 4.2532701 2.5783381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5213015621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.612678990 A.U. after 14 cycles Convg = 0.3180D-08 -V/T = 2.0009 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001706554 -0.028899751 -0.000193542 2 1 -0.002360478 -0.004052093 0.002916534 3 6 -0.001781058 0.009649822 0.003547493 4 1 0.000348044 -0.001110487 -0.000443891 5 1 0.001201577 -0.003519742 -0.000198571 6 6 0.000479899 0.004938323 0.004602574 7 1 -0.001493817 -0.005874790 -0.000488339 8 1 -0.001715288 -0.003252478 0.000473467 9 1 0.000499530 0.001506513 0.000390978 10 6 0.002590138 -0.004390207 -0.006398945 11 6 0.000182701 0.028378356 0.000097213 12 1 0.001644623 0.004525336 0.000890555 13 1 0.000079680 -0.000712208 -0.000232688 14 6 0.002121233 -0.004993046 -0.004422737 15 1 -0.001573297 0.004731738 0.000144504 16 1 -0.001930040 0.003074714 -0.000684605 ------------------------------------------------------------------- Cartesian Forces: Max 0.028899751 RMS 0.006577288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009238914 RMS 0.002434361 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06538 0.00963 0.01194 0.01501 0.01790 Eigenvalues --- 0.01823 0.01859 0.02176 0.02441 0.02498 Eigenvalues --- 0.02796 0.03515 0.03950 0.04480 0.05826 Eigenvalues --- 0.06717 0.07885 0.09207 0.09816 0.10464 Eigenvalues --- 0.10997 0.11294 0.11896 0.12432 0.14202 Eigenvalues --- 0.14928 0.17051 0.17550 0.30345 0.35458 Eigenvalues --- 0.35868 0.37296 0.38143 0.38430 0.39176 Eigenvalues --- 0.39326 0.39442 0.39829 0.40549 0.42433 Eigenvalues --- 0.45213 0.516821000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00511 -0.12252 0.13927 0.01697 -0.07968 R6 R7 R8 R9 R10 1 0.00425 -0.10682 0.06945 -0.09716 -0.00091 R11 R12 R13 R14 R15 1 -0.00060 0.14178 0.42378 0.03972 0.14847 R16 R17 R18 R19 R20 1 0.00396 0.01013 -0.10273 -0.38116 -0.12536 R21 R22 R23 R24 R25 1 -0.18432 -0.09689 0.07760 -0.19569 -0.00189 R26 R27 R28 R29 R30 1 -0.12777 -0.00517 -0.00069 0.13709 0.00520 R31 A1 A2 A3 A4 1 0.01076 0.05568 -0.03836 -0.01098 0.01421 A5 A6 A7 A8 A9 1 0.04469 0.02962 -0.03579 -0.08784 0.00328 A10 A11 A12 A13 A14 1 0.02806 0.03753 0.03847 0.02835 -0.00973 A15 A16 A17 A18 D1 1 -0.01815 -0.02051 -0.10031 -0.00091 -0.18732 D2 D3 D4 D5 D6 1 0.02871 -0.17218 0.04386 -0.22351 0.08764 D7 D8 D9 D10 D11 1 -0.25592 0.05522 -0.18594 -0.18643 0.04983 D12 D13 D14 D15 D16 1 0.04934 -0.22925 0.07722 -0.22298 0.08349 RFO step: Lambda0=8.801488785D-05 Lambda=-9.14097677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.02512360 RMS(Int)= 0.00062353 Iteration 2 RMS(Cart)= 0.00074427 RMS(Int)= 0.00036349 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00036349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02474 -0.00031 0.00000 0.00306 0.00312 2.02786 R2 2.61142 -0.00087 0.00000 0.00590 0.00590 2.61731 R3 2.60169 -0.00013 0.00000 0.01277 0.01287 2.61455 R4 4.83602 0.00342 0.00000 0.05804 0.05802 4.89404 R5 5.16183 0.00924 0.00000 0.10130 0.10115 5.26298 R6 4.93118 0.00119 0.00000 0.08947 0.08970 5.02088 R7 4.91113 0.00352 0.00000 0.04299 0.04286 4.95399 R8 5.05465 0.00159 0.00000 0.05956 0.05962 5.11426 R9 5.63726 0.00700 0.00000 0.11538 0.11528 5.75254 R10 2.03024 0.00025 0.00000 0.00278 0.00277 2.03301 R11 2.02840 0.00021 0.00000 0.00118 0.00118 2.02958 R12 4.60367 0.00066 0.00000 -0.00699 -0.00685 4.59681 R13 3.79855 -0.00396 0.00000 -0.02538 -0.02571 3.77284 R14 4.95643 0.00337 0.00000 0.01869 0.01891 4.97535 R15 4.59052 0.00004 0.00000 -0.00488 -0.00485 4.58567 R16 2.02442 -0.00003 0.00000 0.00298 0.00302 2.02744 R17 2.02936 -0.00003 0.00000 0.00036 0.00042 2.02978 R18 4.91681 0.00428 0.00000 0.04436 0.04444 4.96125 R19 3.80134 -0.00031 0.00000 -0.02805 -0.02779 3.77355 R20 4.54173 0.00393 0.00000 0.03766 0.03772 4.57944 R21 4.48252 -0.00222 0.00000 -0.02052 -0.02065 4.46186 R22 4.47714 0.00446 0.00000 0.06523 0.06517 4.54231 R23 5.11688 0.00225 0.00000 0.04777 0.04772 5.16459 R24 4.53229 -0.00212 0.00000 -0.03358 -0.03365 4.49864 R25 2.02982 0.00036 0.00000 0.00293 0.00285 2.03266 R26 2.61598 -0.00012 0.00000 0.00477 0.00464 2.62062 R27 2.02724 0.00021 0.00000 0.00111 0.00105 2.02829 R28 2.03167 0.00005 0.00000 0.00019 0.00019 2.03186 R29 2.60357 -0.00005 0.00000 0.01184 0.01185 2.61542 R30 2.02582 -0.00020 0.00000 0.00260 0.00257 2.02838 R31 2.02948 0.00017 0.00000 -0.00004 0.00001 2.02950 A1 2.03921 -0.00046 0.00000 0.00859 0.00856 2.04777 A2 2.07522 0.00007 0.00000 -0.00703 -0.00708 2.06814 A3 2.12294 -0.00051 0.00000 -0.00965 -0.00995 2.11299 A4 2.09067 -0.00053 0.00000 -0.00831 -0.00877 2.08190 A5 2.08640 -0.00023 0.00000 -0.00511 -0.00559 2.08081 A6 2.01129 -0.00083 0.00000 -0.01040 -0.01094 2.00035 A7 2.10145 -0.00045 0.00000 -0.01077 -0.01184 2.08961 A8 2.08113 -0.00041 0.00000 -0.00664 -0.00769 2.07344 A9 2.02094 -0.00069 0.00000 -0.01492 -0.01610 2.00484 A10 2.09090 -0.00068 0.00000 -0.00807 -0.00824 2.08266 A11 2.00773 -0.00101 0.00000 -0.00811 -0.00839 1.99934 A12 2.07531 0.00012 0.00000 -0.00390 -0.00425 2.07107 A13 2.07250 -0.00007 0.00000 -0.00191 -0.00218 2.07032 A14 2.10590 -0.00058 0.00000 -0.00493 -0.00537 2.10053 A15 2.07613 -0.00003 0.00000 -0.00342 -0.00366 2.07247 A16 2.10324 -0.00080 0.00000 -0.01045 -0.01128 2.09196 A17 2.08064 -0.00011 0.00000 -0.00743 -0.00838 2.07226 A18 2.01491 -0.00072 0.00000 -0.01260 -0.01359 2.00132 D1 0.34462 0.00241 0.00000 0.00705 0.00697 0.35159 D2 3.01082 -0.00158 0.00000 -0.05172 -0.05156 2.95926 D3 -3.12123 -0.00066 0.00000 -0.02184 -0.02201 3.13994 D4 -0.45503 -0.00465 0.00000 -0.08061 -0.08054 -0.53557 D5 -0.29392 -0.00314 0.00000 -0.04110 -0.04081 -0.33473 D6 -2.99995 0.00104 0.00000 0.04630 0.04623 -2.95371 D7 -3.10478 0.00009 0.00000 -0.01441 -0.01429 -3.11908 D8 0.47237 0.00427 0.00000 0.07298 0.07275 0.54512 D9 0.29768 0.00212 0.00000 0.01877 0.01861 0.31629 D10 -3.10142 -0.00087 0.00000 -0.02697 -0.02712 -3.12854 D11 2.93039 -0.00157 0.00000 -0.02696 -0.02672 2.90367 D12 -0.46871 -0.00457 0.00000 -0.07271 -0.07245 -0.54116 D13 -3.09380 0.00048 0.00000 -0.01569 -0.01548 -3.10927 D14 0.49697 0.00476 0.00000 0.06409 0.06391 0.56088 D15 -0.21024 -0.00253 0.00000 -0.06131 -0.06104 -0.27129 D16 -2.90266 0.00175 0.00000 0.01847 0.01834 -2.88432 Item Value Threshold Converged? Maximum Force 0.009239 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.121198 0.001800 NO RMS Displacement 0.025249 0.001200 NO Predicted change in Energy=-4.146941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039561 -0.262121 0.106734 2 1 0 -0.084255 -0.441499 1.163789 3 6 0 1.186422 0.101593 -0.425212 4 1 0 2.084630 -0.117775 0.124780 5 1 0 1.309305 0.123885 -1.491931 6 6 0 -1.217783 0.003730 -0.568071 7 1 0 -2.156849 -0.268847 -0.126576 8 1 0 -1.208692 0.010716 -1.642121 9 1 0 2.010863 2.388390 -0.514939 10 6 0 1.063603 2.070300 -0.116797 11 6 0 -0.099285 2.366383 -0.811903 12 1 0 1.024335 2.020090 0.954635 13 1 0 -0.024371 2.635054 -1.850312 14 6 0 -1.330658 1.980814 -0.311337 15 1 0 -2.223346 2.187780 -0.870270 16 1 0 -1.466756 1.944537 0.753350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073098 0.000000 3 C 1.385023 2.105823 0.000000 4 H 2.129166 2.426602 1.075821 0.000000 5 H 2.127009 3.051969 1.074005 1.809221 0.000000 6 C 1.383563 2.117181 2.410433 3.376498 2.693348 7 H 2.130114 2.447550 3.376961 4.251605 3.746018 8 H 2.121274 3.056467 2.688066 3.739575 2.525009 9 H 3.408215 3.900759 2.432529 2.587576 2.564114 10 C 2.589812 3.044112 1.996500 2.426630 2.395807 11 C 2.785048 3.433335 2.632840 3.437717 2.734110 12 H 2.656934 2.707793 2.368729 2.526530 3.108454 13 H 3.496267 4.307386 3.148866 3.990857 2.865850 14 C 2.621541 3.097923 3.143268 4.032179 3.436771 15 H 3.424247 3.953001 4.022035 4.986418 4.138326 16 H 2.706351 2.787999 3.438721 4.154585 4.007813 6 7 8 9 10 6 C 0.000000 7 H 1.072875 0.000000 8 H 1.074111 1.809429 0.000000 9 H 4.014173 4.957979 4.158053 0.000000 10 C 3.111122 3.980329 3.425175 1.075639 0.000000 11 C 2.625380 3.412869 2.732986 2.131055 1.386775 12 H 3.378082 4.065487 3.970786 1.807907 1.073327 13 H 3.161051 3.993916 2.886712 2.446680 2.123136 14 C 1.996877 2.403686 2.380578 3.372438 2.403818 15 H 2.423336 2.567590 2.522872 4.253825 3.374248 16 H 2.361117 2.479832 3.089424 3.728190 2.678748 11 12 13 14 15 11 C 0.000000 12 H 2.122050 0.000000 13 H 1.075216 3.057073 0.000000 14 C 1.384019 2.673990 2.121994 0.000000 15 H 2.132355 3.729052 2.448678 1.073374 0.000000 16 H 2.120836 2.500352 3.055543 1.073963 1.807688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075127 0.821701 0.298395 2 1 0 -1.328665 0.991803 1.327143 3 6 0 -1.507711 -0.362165 -0.275730 4 1 0 -2.322708 -0.899361 0.176589 5 1 0 -1.421740 -0.491625 -1.338432 6 6 0 -0.029104 1.541335 -0.251342 7 1 0 0.302098 2.444948 0.222841 8 1 0 0.118840 1.508805 -1.314718 9 1 0 -0.288004 -2.463309 -0.154461 10 6 0 0.019924 -1.525062 0.272005 11 6 0 1.081885 -0.836981 -0.295382 12 1 0 -0.141173 -1.441713 1.329895 13 1 0 1.381245 -1.087180 -1.297318 14 6 0 1.505682 0.364424 0.245478 15 1 0 2.308995 0.905168 -0.217572 16 1 0 1.417819 0.512951 1.305486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908952 4.2046636 2.5502068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8171813048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616808399 A.U. after 14 cycles Convg = 0.2651D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234549 -0.016620018 -0.000432172 2 1 -0.001277593 -0.003120919 0.001705700 3 6 -0.000835841 0.003930196 0.002849686 4 1 -0.000085507 -0.000394881 -0.000584864 5 1 0.000762988 -0.001745187 0.000108781 6 6 0.001454672 0.001739464 0.001557293 7 1 -0.001210694 -0.002580816 0.000035364 8 1 -0.001200273 -0.002342923 0.000154432 9 1 0.000026989 0.000629020 0.000525382 10 6 0.001736527 -0.000537032 -0.004546173 11 6 -0.000386212 0.016324170 0.000148608 12 1 0.001388571 0.002595938 0.000531941 13 1 0.000074264 -0.000318818 -0.000188172 14 6 0.001922039 -0.001967239 -0.001375825 15 1 -0.001093881 0.002091475 -0.000290276 16 1 -0.001510598 0.002317569 -0.000199705 ------------------------------------------------------------------- Cartesian Forces: Max 0.016620018 RMS 0.003722116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005450296 RMS 0.001427939 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06490 0.00864 0.01185 0.01497 0.01765 Eigenvalues --- 0.01843 0.01948 0.02161 0.02399 0.02495 Eigenvalues --- 0.02810 0.03650 0.03950 0.04478 0.05700 Eigenvalues --- 0.06591 0.07535 0.08881 0.09565 0.10200 Eigenvalues --- 0.10913 0.11143 0.11730 0.12396 0.14132 Eigenvalues --- 0.14830 0.16886 0.17469 0.30311 0.35343 Eigenvalues --- 0.35795 0.37121 0.38030 0.38360 0.39165 Eigenvalues --- 0.39307 0.39365 0.39826 0.40537 0.42323 Eigenvalues --- 0.45172 0.513851000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00458 -0.12444 0.13754 0.01166 -0.08995 R6 R7 R8 R9 R10 1 -0.00719 -0.11345 0.06264 -0.11011 -0.00063 R11 R12 R13 R14 R15 1 -0.00074 0.14121 0.42925 0.04130 0.14838 R16 R17 R18 R19 R20 1 0.00368 0.00966 -0.10774 -0.37900 -0.12938 R21 R22 R23 R24 R25 1 -0.18405 -0.10545 0.07322 -0.19296 -0.00119 R26 R27 R28 R29 R30 1 -0.12850 -0.00529 -0.00062 0.13568 0.00472 R31 A1 A2 A3 A4 1 0.01065 0.05420 -0.03726 -0.00892 0.01834 A5 A6 A7 A8 A9 1 0.04926 0.03507 -0.04306 -0.09507 -0.00335 A10 A11 A12 A13 A14 1 0.03194 0.04140 0.04256 0.02813 -0.00823 A15 A16 A17 A18 D1 1 -0.01764 -0.02676 -0.10709 -0.00714 -0.18613 D2 D3 D4 D5 D6 1 0.03462 -0.16806 0.05269 -0.21758 0.08003 D7 D8 D9 D10 D11 1 -0.25388 0.04373 -0.18603 -0.18066 0.05269 D12 D13 D14 D15 D16 1 0.05806 -0.22647 0.06828 -0.21325 0.08150 RFO step: Lambda0=8.019767761D-05 Lambda=-3.94026898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.02643474 RMS(Int)= 0.00046117 Iteration 2 RMS(Cart)= 0.00063657 RMS(Int)= 0.00023214 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00023214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 -0.00047 0.00000 0.00269 0.00281 2.03068 R2 2.61731 -0.00102 0.00000 0.00184 0.00191 2.61922 R3 2.61455 -0.00028 0.00000 0.01485 0.01505 2.62961 R4 4.89404 0.00252 0.00000 0.08162 0.08160 4.97564 R5 5.26298 0.00545 0.00000 0.08657 0.08645 5.34943 R6 5.02088 0.00097 0.00000 0.11483 0.11496 5.13584 R7 4.95399 0.00182 0.00000 0.04002 0.03976 4.99375 R8 5.11426 0.00091 0.00000 0.07796 0.07788 5.19215 R9 5.75254 0.00481 0.00000 0.15152 0.15130 5.90384 R10 2.03301 -0.00035 0.00000 0.00056 0.00052 2.03352 R11 2.02958 -0.00006 0.00000 0.00048 0.00048 2.03005 R12 4.59681 0.00048 0.00000 0.01077 0.01092 4.60774 R13 3.77284 -0.00216 0.00000 0.01149 0.01145 3.78429 R14 4.97535 0.00260 0.00000 0.02906 0.02918 5.00452 R15 4.58567 0.00011 0.00000 0.01821 0.01828 4.60395 R16 2.02744 0.00053 0.00000 0.00372 0.00359 2.03103 R17 2.02978 -0.00023 0.00000 0.00147 0.00155 2.03133 R18 4.96125 0.00221 0.00000 0.03337 0.03338 4.99463 R19 3.77355 0.00015 0.00000 -0.01843 -0.01833 3.75523 R20 4.57944 0.00196 0.00000 0.01606 0.01625 4.59569 R21 4.46186 -0.00056 0.00000 0.01183 0.01177 4.47364 R22 4.54231 0.00210 0.00000 0.04108 0.04131 4.58362 R23 5.16459 0.00115 0.00000 0.04790 0.04764 5.21223 R24 4.49864 -0.00052 0.00000 -0.01000 -0.01001 4.48863 R25 2.03266 -0.00027 0.00000 0.00058 0.00049 2.03316 R26 2.62062 -0.00031 0.00000 -0.00021 -0.00023 2.62039 R27 2.02829 0.00010 0.00000 0.00133 0.00130 2.02959 R28 2.03186 0.00011 0.00000 0.00058 0.00058 2.03245 R29 2.61542 -0.00013 0.00000 0.01399 0.01420 2.62961 R30 2.02838 0.00032 0.00000 0.00298 0.00287 2.03125 R31 2.02950 -0.00003 0.00000 0.00102 0.00107 2.03057 A1 2.04777 -0.00074 0.00000 0.00764 0.00778 2.05555 A2 2.06814 0.00034 0.00000 -0.00673 -0.00667 2.06147 A3 2.11299 -0.00018 0.00000 -0.00450 -0.00481 2.10818 A4 2.08190 -0.00008 0.00000 -0.00225 -0.00231 2.07959 A5 2.08081 -0.00009 0.00000 -0.00069 -0.00078 2.08003 A6 2.00035 -0.00065 0.00000 -0.00941 -0.00952 1.99084 A7 2.08961 -0.00031 0.00000 -0.01432 -0.01488 2.07474 A8 2.07344 0.00008 0.00000 -0.00119 -0.00178 2.07166 A9 2.00484 -0.00061 0.00000 -0.01493 -0.01573 1.98911 A10 2.08266 -0.00021 0.00000 -0.00249 -0.00240 2.08026 A11 1.99934 -0.00093 0.00000 -0.00823 -0.00822 1.99112 A12 2.07107 0.00041 0.00000 0.00492 0.00488 2.07595 A13 2.07032 -0.00020 0.00000 -0.00462 -0.00481 2.06550 A14 2.10053 -0.00027 0.00000 0.00160 0.00135 2.10188 A15 2.07247 -0.00003 0.00000 -0.00630 -0.00645 2.06603 A16 2.09196 -0.00059 0.00000 -0.01430 -0.01475 2.07721 A17 2.07226 0.00033 0.00000 -0.00198 -0.00252 2.06974 A18 2.00132 -0.00063 0.00000 -0.01180 -0.01245 1.98887 D1 0.35159 0.00119 0.00000 -0.01637 -0.01636 0.33522 D2 2.95926 -0.00067 0.00000 -0.04447 -0.04437 2.91489 D3 3.13994 -0.00053 0.00000 -0.02889 -0.02905 3.11089 D4 -0.53557 -0.00240 0.00000 -0.05700 -0.05705 -0.59262 D5 -0.33473 -0.00136 0.00000 -0.01106 -0.01073 -0.34546 D6 -2.95371 0.00058 0.00000 0.05706 0.05708 -2.89664 D7 -3.11908 0.00060 0.00000 -0.00121 -0.00085 -3.11992 D8 0.54512 0.00254 0.00000 0.06690 0.06696 0.61209 D9 0.31629 0.00111 0.00000 0.00076 0.00071 0.31700 D10 -3.12854 -0.00075 0.00000 -0.03488 -0.03503 3.11961 D11 2.90367 -0.00060 0.00000 -0.01308 -0.01293 2.89074 D12 -0.54116 -0.00246 0.00000 -0.04873 -0.04867 -0.58984 D13 -3.10927 0.00082 0.00000 -0.00977 -0.00946 -3.11873 D14 0.56088 0.00283 0.00000 0.05190 0.05190 0.61278 D15 -0.27129 -0.00106 0.00000 -0.04517 -0.04494 -0.31622 D16 -2.88432 0.00095 0.00000 0.01650 0.01642 -2.86790 Item Value Threshold Converged? Maximum Force 0.005450 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.138042 0.001800 NO RMS Displacement 0.026679 0.001200 NO Predicted change in Energy=-1.941259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041229 -0.290993 0.105302 2 1 0 -0.095681 -0.514548 1.154967 3 6 0 1.183932 0.104581 -0.408105 4 1 0 2.080098 -0.116237 0.145163 5 1 0 1.321781 0.130310 -1.473171 6 6 0 -1.224111 0.008717 -0.563515 7 1 0 -2.158221 -0.295315 -0.127463 8 1 0 -1.223520 0.008806 -1.638448 9 1 0 2.014922 2.393046 -0.541273 10 6 0 1.070733 2.084237 -0.128109 11 6 0 -0.097626 2.386854 -0.810870 12 1 0 1.051816 2.051236 0.945230 13 1 0 -0.027664 2.648246 -1.851800 14 6 0 -1.330918 1.977192 -0.313351 15 1 0 -2.220409 2.205666 -0.871918 16 1 0 -1.476305 1.961232 0.751178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 C 1.386032 2.112801 0.000000 4 H 2.128886 2.431537 1.076094 0.000000 5 H 2.127644 3.054857 1.074258 1.804116 0.000000 6 C 1.391529 2.121400 2.414956 3.381661 2.706257 7 H 2.129755 2.438598 3.377672 4.250852 3.755330 8 H 2.127993 3.057627 2.705317 3.756434 2.553553 9 H 3.442366 3.973158 2.438309 2.602296 2.543394 10 C 2.632994 3.124179 2.002561 2.436305 2.385382 11 C 2.830798 3.504662 2.648279 3.452817 2.746880 12 H 2.717768 2.818508 2.374540 2.528915 3.100242 13 H 3.531227 4.364464 3.165826 4.009101 2.881730 14 C 2.642580 3.144922 3.136897 4.028363 3.434089 15 H 3.455010 4.002786 4.027310 4.991999 4.149183 16 H 2.747566 2.863329 3.444990 4.163068 4.016129 6 7 8 9 10 6 C 0.000000 7 H 1.074774 0.000000 8 H 1.074933 1.802563 0.000000 9 H 4.022046 4.981330 4.168440 0.000000 10 C 3.124687 4.011036 3.442692 1.075900 0.000000 11 C 2.643046 3.450671 2.758194 2.129690 1.386651 12 H 3.409991 4.118411 4.003007 1.803912 1.074014 13 H 3.171479 4.022085 2.905552 2.440239 2.120304 14 C 1.987180 2.425546 2.375281 3.379279 2.411161 15 H 2.431935 2.610169 2.531314 4.252349 3.376331 16 H 2.367347 2.515755 3.096155 3.747741 2.697346 11 12 13 14 15 11 C 0.000000 12 H 2.125499 0.000000 13 H 1.075525 3.056972 0.000000 14 C 1.391531 2.695724 2.124997 0.000000 15 H 2.131377 3.746109 2.442167 1.074892 0.000000 16 H 2.126477 2.537155 3.057130 1.074529 1.802187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370133 0.198983 0.283234 2 1 0 -1.721802 0.241768 1.297748 3 6 0 -1.136676 -1.051447 -0.267228 4 1 0 -1.590002 -1.916244 0.185101 5 1 0 -0.990666 -1.137711 -1.328015 6 6 0 -0.772165 1.335792 -0.251975 7 1 0 -0.958642 2.287377 0.211546 8 1 0 -0.624888 1.389477 -1.315417 9 1 0 0.959503 -2.293565 -0.174892 10 6 0 0.773338 -1.330036 0.266146 11 6 0 1.373415 -0.207315 -0.283585 12 1 0 0.597550 -1.359430 1.325269 13 1 0 1.757922 -0.272925 -1.285885 14 6 0 1.129889 1.054562 0.250007 15 1 0 1.590187 1.911630 -0.207107 16 1 0 0.994833 1.146392 1.312052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826434 4.1436416 2.5155711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9127862864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618781971 A.U. after 14 cycles Convg = 0.2895D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752716 -0.006499190 -0.000517672 2 1 -0.000471804 -0.001686131 0.000722591 3 6 -0.001076296 -0.002230017 0.000956649 4 1 -0.000163923 -0.000098715 -0.000151701 5 1 0.000144124 -0.000780668 0.000176851 6 6 0.001230474 0.001774516 0.000278142 7 1 -0.000779374 -0.000648829 0.000116064 8 1 -0.000268661 -0.001159149 0.000352275 9 1 -0.000024426 0.000220223 0.000106309 10 6 -0.000489065 0.003148922 -0.001855932 11 6 0.000432045 0.007204626 0.000740888 12 1 0.000429877 0.001118925 -0.000007488 13 1 -0.000065465 0.000055013 -0.000073532 14 6 0.001577138 -0.002158162 -0.000446064 15 1 -0.000673525 0.000531239 -0.000273559 16 1 -0.000553836 0.001207399 -0.000123821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204626 RMS 0.001704392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002844796 RMS 0.000740393 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.06574 0.00823 0.01181 0.01495 0.01759 Eigenvalues --- 0.01841 0.02066 0.02147 0.02344 0.02493 Eigenvalues --- 0.02819 0.03579 0.03930 0.04520 0.05566 Eigenvalues --- 0.06522 0.07313 0.08639 0.09351 0.10007 Eigenvalues --- 0.10873 0.11039 0.11619 0.12366 0.14083 Eigenvalues --- 0.14752 0.16756 0.17392 0.30263 0.35264 Eigenvalues --- 0.35742 0.37000 0.37901 0.38330 0.39147 Eigenvalues --- 0.39294 0.39332 0.39822 0.40517 0.42252 Eigenvalues --- 0.45130 0.511011000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00517 -0.12512 0.13854 0.03132 -0.06861 R6 R7 R8 R9 R10 1 0.02127 -0.10528 0.08062 -0.07580 -0.00018 R11 R12 R13 R14 R15 1 -0.00076 0.13938 0.43410 0.04968 0.15055 R16 R17 R18 R19 R20 1 0.00523 0.00874 -0.09961 -0.37977 -0.12587 R21 R22 R23 R24 R25 1 -0.17955 -0.09858 0.08476 -0.19208 0.00004 R26 R27 R28 R29 R30 1 -0.12870 -0.00538 -0.00043 0.13633 0.00552 R31 A1 A2 A3 A4 1 0.01070 0.05662 -0.03719 -0.01131 0.01926 A5 A6 A7 A8 A9 1 0.04918 0.03474 -0.05124 -0.10209 -0.01292 A10 A11 A12 A13 A14 1 0.03250 0.03994 0.04211 0.02766 -0.00887 A15 A16 A17 A18 D1 1 -0.01811 -0.03441 -0.11350 -0.01553 -0.18835 D2 D3 D4 D5 D6 1 0.02206 -0.17108 0.03933 -0.21489 0.08978 D7 D8 D9 D10 D11 1 -0.25132 0.05335 -0.18230 -0.18344 0.04857 D12 D13 D14 D15 D16 1 0.04743 -0.22536 0.07563 -0.21779 0.08320 RFO step: Lambda0=2.352009179D-05 Lambda=-1.18824600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391436 RMS(Int)= 0.00029039 Iteration 2 RMS(Cart)= 0.00042398 RMS(Int)= 0.00009994 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00286 0.00291 2.03358 R2 2.61922 -0.00173 0.00000 0.00450 0.00443 2.62365 R3 2.62961 -0.00061 0.00000 0.00106 0.00104 2.63064 R4 4.97564 0.00118 0.00000 0.08025 0.08032 5.05596 R5 5.34943 0.00284 0.00000 0.08958 0.08961 5.43904 R6 5.13584 0.00042 0.00000 0.11239 0.11261 5.24845 R7 4.99375 0.00062 0.00000 0.05104 0.05107 5.04483 R8 5.19215 0.00040 0.00000 0.07678 0.07683 5.26897 R9 5.90384 0.00182 0.00000 0.14097 0.14090 6.04474 R10 2.03352 -0.00055 0.00000 0.00106 0.00118 2.03471 R11 2.03005 -0.00018 0.00000 0.00009 0.00009 2.03015 R12 4.60774 0.00082 0.00000 0.04273 0.04270 4.65044 R13 3.78429 0.00116 0.00000 0.04278 0.04263 3.82692 R14 5.00452 0.00128 0.00000 0.04163 0.04192 5.04644 R15 4.60395 0.00061 0.00000 0.04765 0.04744 4.65139 R16 2.03103 0.00076 0.00000 0.00561 0.00566 2.03668 R17 2.03133 -0.00044 0.00000 -0.00104 -0.00105 2.03028 R18 4.99463 0.00079 0.00000 0.04757 0.04756 5.04219 R19 3.75523 -0.00019 0.00000 0.03123 0.03124 3.78647 R20 4.59569 0.00033 0.00000 0.01058 0.01054 4.60623 R21 4.47364 -0.00013 0.00000 0.05183 0.05170 4.52534 R22 4.58362 0.00026 0.00000 0.02060 0.02053 4.60414 R23 5.21223 0.00047 0.00000 0.04870 0.04873 5.26096 R24 4.48863 -0.00009 0.00000 0.03250 0.03250 4.52113 R25 2.03316 -0.00048 0.00000 0.00089 0.00091 2.03407 R26 2.62039 -0.00151 0.00000 0.00078 0.00055 2.62094 R27 2.02959 -0.00017 0.00000 -0.00023 -0.00030 2.02929 R28 2.03245 0.00008 0.00000 0.00040 0.00040 2.03285 R29 2.62961 -0.00058 0.00000 -0.00052 -0.00057 2.62904 R30 2.03125 0.00062 0.00000 0.00467 0.00469 2.03595 R31 2.03057 -0.00011 0.00000 0.00051 0.00057 2.03113 A1 2.05555 0.00016 0.00000 0.01516 0.01515 2.07070 A2 2.06147 0.00045 0.00000 0.00485 0.00479 2.06626 A3 2.10818 -0.00083 0.00000 -0.01613 -0.01605 2.09214 A4 2.07959 0.00018 0.00000 0.00796 0.00773 2.08732 A5 2.08003 -0.00026 0.00000 -0.01223 -0.01234 2.06769 A6 1.99084 -0.00010 0.00000 -0.01156 -0.01170 1.97914 A7 2.07474 0.00008 0.00000 0.00178 0.00174 2.07648 A8 2.07166 -0.00040 0.00000 -0.00015 -0.00016 2.07150 A9 1.98911 -0.00015 0.00000 -0.00690 -0.00690 1.98221 A10 2.08026 0.00020 0.00000 0.00708 0.00704 2.08729 A11 1.99112 -0.00024 0.00000 -0.00993 -0.00997 1.98115 A12 2.07595 -0.00005 0.00000 -0.00999 -0.01010 2.06585 A13 2.06550 0.00028 0.00000 0.00248 0.00240 2.06790 A14 2.10188 -0.00067 0.00000 -0.00828 -0.00835 2.09353 A15 2.06603 0.00010 0.00000 -0.00039 -0.00042 2.06560 A16 2.07721 -0.00013 0.00000 -0.00447 -0.00449 2.07272 A17 2.06974 -0.00013 0.00000 0.00293 0.00284 2.07258 A18 1.98887 -0.00023 0.00000 -0.00552 -0.00553 1.98334 D1 0.33522 -0.00001 0.00000 -0.01452 -0.01450 0.32072 D2 2.91489 -0.00039 0.00000 -0.04873 -0.04878 2.86611 D3 3.11089 -0.00060 0.00000 -0.00153 -0.00134 3.10955 D4 -0.59262 -0.00097 0.00000 -0.03574 -0.03562 -0.62824 D5 -0.34546 -0.00053 0.00000 0.03730 0.03732 -0.30814 D6 -2.89664 0.00037 0.00000 0.04909 0.04914 -2.84750 D7 -3.11992 0.00012 0.00000 0.02219 0.02207 -3.09786 D8 0.61209 0.00102 0.00000 0.03398 0.03388 0.64597 D9 0.31700 0.00008 0.00000 0.01147 0.01144 0.32844 D10 3.11961 -0.00086 0.00000 -0.00897 -0.00891 3.11070 D11 2.89074 -0.00018 0.00000 -0.01615 -0.01600 2.87474 D12 -0.58984 -0.00112 0.00000 -0.03660 -0.03635 -0.62619 D13 -3.11873 0.00038 0.00000 0.01524 0.01516 -3.10357 D14 0.61278 0.00134 0.00000 0.02982 0.02981 0.64258 D15 -0.31622 -0.00052 0.00000 -0.00466 -0.00463 -0.32085 D16 -2.86790 0.00044 0.00000 0.00992 0.01002 -2.85788 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.126829 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-6.346192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042487 -0.317562 0.110233 2 1 0 -0.102769 -0.581663 1.151705 3 6 0 1.179343 0.098591 -0.401167 4 1 0 2.084826 -0.124521 0.137024 5 1 0 1.309666 0.114186 -1.467426 6 6 0 -1.219721 0.000878 -0.561030 7 1 0 -2.162547 -0.294080 -0.130146 8 1 0 -1.218190 -0.003574 -1.635397 9 1 0 2.020382 2.407198 -0.539174 10 6 0 1.071991 2.102759 -0.131167 11 6 0 -0.096641 2.408081 -0.812846 12 1 0 1.049613 2.096663 0.942438 13 1 0 -0.030810 2.660092 -1.856573 14 6 0 -1.323796 1.986227 -0.311200 15 1 0 -2.216252 2.203193 -0.874394 16 1 0 -1.475009 1.986562 0.752938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076126 0.000000 3 C 1.388374 2.125551 0.000000 4 H 2.136222 2.454410 1.076721 0.000000 5 H 2.122200 3.055982 1.074307 1.797808 0.000000 6 C 1.392077 2.126123 2.406370 3.379799 2.689274 7 H 2.133774 2.443058 3.375778 4.259145 3.743163 8 H 2.127931 3.057170 2.698505 3.750469 2.536166 9 H 3.478718 4.037342 2.460906 2.621259 2.573844 10 C 2.675498 3.198741 2.025121 2.461410 2.407592 11 C 2.878218 3.577439 2.670461 3.474928 2.769139 12 H 2.777361 2.923219 2.411306 2.579538 3.131340 13 H 3.568597 4.423109 3.184959 4.025471 2.903438 14 C 2.669607 3.197665 3.136394 4.034212 3.431693 15 H 3.471159 4.040707 4.022854 4.994045 4.140982 16 H 2.788221 2.939020 3.455716 4.184310 4.023707 6 7 8 9 10 6 C 0.000000 7 H 1.077767 0.000000 8 H 1.074377 1.800551 0.000000 9 H 4.035979 4.996109 4.183524 0.000000 10 C 3.139209 4.025801 3.456049 1.076383 0.000000 11 C 2.668211 3.469253 2.783979 2.134639 1.386942 12 H 3.435493 4.145367 4.024818 1.798332 1.073856 13 H 3.188003 4.031375 2.924707 2.450895 2.122219 14 C 2.003711 2.436408 2.392479 3.378271 2.405365 15 H 2.437511 2.606369 2.538714 4.254769 3.372686 16 H 2.394708 2.540447 3.119413 3.750233 2.698583 11 12 13 14 15 11 C 0.000000 12 H 2.119411 0.000000 13 H 1.075736 3.052741 0.000000 14 C 1.391228 2.686424 2.124637 0.000000 15 H 2.130379 3.738730 2.439177 1.077376 0.000000 16 H 2.128205 2.534117 3.057597 1.074828 1.801272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411975 -0.020911 -0.283621 2 1 0 1.804967 -0.027954 -1.285397 3 6 0 0.960671 -1.214862 0.262628 4 1 0 1.269893 -2.149548 -0.173343 5 1 0 0.812471 -1.268150 1.325329 6 6 0 0.985435 1.191355 0.251499 7 1 0 1.312344 2.109235 -0.209162 8 1 0 0.853302 1.267666 1.314986 9 1 0 -1.328043 -2.114837 0.173813 10 6 0 -0.994760 -1.189461 -0.263452 11 6 0 -1.409430 0.015388 0.284265 12 1 0 -0.852715 -1.244609 -1.326442 13 1 0 -1.790600 0.017437 1.290205 14 6 0 -0.953828 1.215529 -0.252024 15 1 0 -1.259852 2.139227 0.210437 16 1 0 -0.822146 1.289303 -1.316201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018272 4.0433634 2.4827086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9591393346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619201251 A.U. after 14 cycles Convg = 0.2829D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001609562 -0.000045207 -0.000536294 2 1 0.000213788 0.000669678 -0.000273928 3 6 0.000397151 -0.003784743 0.001269074 4 1 -0.001003213 0.000148756 0.000761826 5 1 0.000001599 0.001747397 -0.000092429 6 6 -0.002597408 0.001188080 0.002100411 7 1 0.001211460 -0.000624264 -0.000510863 8 1 0.000127853 0.000790095 -0.000104252 9 1 -0.000602901 -0.000304869 -0.000875186 10 6 0.000551226 0.003358861 -0.000747850 11 6 0.001407598 0.000369159 0.000162158 12 1 0.000419806 -0.001887591 0.000482618 13 1 -0.000011696 -0.000070862 0.000035619 14 6 -0.002556967 -0.001203579 -0.002142167 15 1 0.000573818 0.000367687 0.000695892 16 1 0.000258321 -0.000718598 -0.000224628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003784743 RMS 0.001234912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002545671 RMS 0.001019487 Search for a saddle point. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.06576 0.00248 0.01220 0.01488 0.01737 Eigenvalues --- 0.01838 0.02044 0.02117 0.02431 0.02520 Eigenvalues --- 0.02817 0.03594 0.03976 0.04495 0.05526 Eigenvalues --- 0.06590 0.07631 0.08467 0.09303 0.09929 Eigenvalues --- 0.10827 0.10995 0.11595 0.12378 0.14068 Eigenvalues --- 0.14713 0.16716 0.17408 0.30287 0.35207 Eigenvalues --- 0.35731 0.36976 0.37860 0.38364 0.39160 Eigenvalues --- 0.39296 0.39350 0.39821 0.40507 0.42209 Eigenvalues --- 0.45092 0.510381000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00511 -0.12487 0.13971 0.04780 -0.05496 R6 R7 R8 R9 R10 1 0.04460 -0.09890 0.09751 -0.04498 -0.00077 R11 R12 R13 R14 R15 1 -0.00070 0.14578 0.43910 0.05667 0.16054 R16 R17 R18 R19 R20 1 0.00538 0.00833 -0.09342 -0.37524 -0.12212 R21 R22 R23 R24 R25 1 -0.17103 -0.09283 0.09561 -0.18725 0.00020 R26 R27 R28 R29 R30 1 -0.12726 -0.00488 -0.00031 0.13742 0.00523 R31 A1 A2 A3 A4 1 0.01071 0.05765 -0.03746 -0.01184 0.02037 A5 A6 A7 A8 A9 1 0.05114 0.03607 -0.05278 -0.10262 -0.01469 A10 A11 A12 A13 A14 1 0.03342 0.04020 0.04467 0.02681 -0.00823 A15 A16 A17 A18 D1 1 -0.01899 -0.03626 -0.11472 -0.01750 -0.19284 D2 D3 D4 D5 D6 1 0.01361 -0.17400 0.03246 -0.20873 0.09773 D7 D8 D9 D10 D11 1 -0.24652 0.05994 -0.18087 -0.18596 0.04609 D12 D13 D14 D15 D16 1 0.04100 -0.22262 0.07974 -0.21840 0.08396 RFO step: Lambda0=2.481706021D-05 Lambda=-1.35505759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.06418291 RMS(Int)= 0.00260496 Iteration 2 RMS(Cart)= 0.00301669 RMS(Int)= 0.00088885 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00088884 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00088884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03358 -0.00144 0.00000 0.00062 0.00113 2.03472 R2 2.62365 -0.00195 0.00000 0.00307 0.00434 2.62799 R3 2.63064 0.00106 0.00000 0.00832 0.00884 2.63948 R4 5.05596 0.00072 0.00000 0.09329 0.09133 5.14729 R5 5.43904 -0.00062 0.00000 0.01875 0.01892 5.45796 R6 5.24845 -0.00105 0.00000 0.11177 0.11163 5.36008 R7 5.04483 0.00013 0.00000 0.03528 0.03518 5.08000 R8 5.26897 -0.00064 0.00000 0.04875 0.04800 5.31697 R9 6.04474 0.00162 0.00000 0.19038 0.18959 6.23433 R10 2.03471 -0.00081 0.00000 -0.00681 -0.00816 2.02654 R11 2.03015 0.00012 0.00000 -0.00050 -0.00050 2.02965 R12 4.65044 0.00068 0.00000 0.00790 0.00968 4.66012 R13 3.82692 -0.00179 0.00000 -0.00694 -0.00732 3.81960 R14 5.04644 0.00152 0.00000 0.02347 0.02113 5.06757 R15 4.65139 0.00053 0.00000 0.02229 0.02455 4.67594 R16 2.03668 -0.00140 0.00000 -0.00669 -0.00726 2.02942 R17 2.03028 0.00059 0.00000 0.00563 0.00584 2.03612 R18 5.04219 0.00008 0.00000 0.01271 0.01305 5.05523 R19 3.78647 -0.00045 0.00000 0.03572 0.03623 3.82269 R20 4.60623 0.00061 0.00000 0.02434 0.02470 4.63093 R21 4.52534 -0.00070 0.00000 0.04462 0.04511 4.57045 R22 4.60414 0.00052 0.00000 0.04874 0.04972 4.65386 R23 5.26096 -0.00047 0.00000 0.00177 0.00091 5.26187 R24 4.52113 -0.00062 0.00000 0.01907 0.01915 4.54028 R25 2.03407 -0.00068 0.00000 -0.00595 -0.00701 2.02706 R26 2.62094 -0.00024 0.00000 0.00750 0.00900 2.62994 R27 2.02929 0.00078 0.00000 0.00560 0.00564 2.03493 R28 2.03285 -0.00005 0.00000 0.00156 0.00156 2.03441 R29 2.62904 0.00178 0.00000 0.01230 0.01317 2.64221 R30 2.03595 -0.00112 0.00000 -0.00463 -0.00484 2.03110 R31 2.03113 0.00033 0.00000 0.00133 0.00129 2.03242 A1 2.07070 -0.00222 0.00000 -0.01615 -0.01512 2.05558 A2 2.06626 -0.00052 0.00000 -0.01881 -0.01841 2.04786 A3 2.09214 0.00255 0.00000 0.03777 0.03596 2.12809 A4 2.08732 -0.00124 0.00000 -0.02436 -0.02316 2.06416 A5 2.06769 0.00167 0.00000 0.02701 0.02674 2.09443 A6 1.97914 0.00060 0.00000 0.01275 0.01244 1.99158 A7 2.07648 -0.00053 0.00000 -0.01947 -0.01914 2.05733 A8 2.07150 0.00009 0.00000 0.01988 0.02001 2.09151 A9 1.98221 0.00010 0.00000 -0.00147 -0.00172 1.98048 A10 2.08729 -0.00130 0.00000 -0.02303 -0.02242 2.06487 A11 1.98115 0.00003 0.00000 0.00641 0.00594 1.98709 A12 2.06585 0.00218 0.00000 0.04028 0.03994 2.10578 A13 2.06790 -0.00093 0.00000 -0.02315 -0.02301 2.04489 A14 2.09353 0.00191 0.00000 0.04158 0.04121 2.13474 A15 2.06560 -0.00098 0.00000 -0.01868 -0.01869 2.04692 A16 2.07272 0.00020 0.00000 -0.00513 -0.00515 2.06757 A17 2.07258 -0.00023 0.00000 0.01295 0.01324 2.08582 A18 1.98334 -0.00017 0.00000 -0.00176 -0.00201 1.98134 D1 0.32072 -0.00038 0.00000 -0.04059 -0.04160 0.27912 D2 2.86611 0.00169 0.00000 -0.00833 -0.00772 2.85839 D3 3.10955 -0.00110 0.00000 -0.03571 -0.03779 3.07176 D4 -0.62824 0.00097 0.00000 -0.00345 -0.00391 -0.63216 D5 -0.30814 -0.00096 0.00000 0.03686 0.03709 -0.27105 D6 -2.84750 -0.00039 0.00000 0.03918 0.03930 -2.80820 D7 -3.09786 0.00010 0.00000 0.03150 0.03271 -3.06515 D8 0.64597 0.00067 0.00000 0.03382 0.03492 0.68088 D9 0.32844 -0.00092 0.00000 -0.03248 -0.03330 0.29514 D10 3.11070 -0.00114 0.00000 -0.03734 -0.03911 3.07158 D11 2.87474 0.00076 0.00000 0.01264 0.01311 2.88785 D12 -0.62619 0.00054 0.00000 0.00779 0.00730 -0.61889 D13 -3.10357 0.00002 0.00000 0.00578 0.00654 -3.09703 D14 0.64258 0.00042 0.00000 -0.00429 -0.00361 0.63897 D15 -0.32085 -0.00019 0.00000 0.00001 -0.00014 -0.32099 D16 -2.85788 0.00021 0.00000 -0.01006 -0.01029 -2.86817 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.214085 0.001800 NO RMS Displacement 0.065839 0.001200 NO Predicted change in Energy=-6.957128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054969 -0.336395 0.090079 2 1 0 -0.141743 -0.656560 1.114434 3 6 0 1.188821 0.105617 -0.347615 4 1 0 2.049486 -0.128892 0.247621 5 1 0 1.391122 0.184446 -1.399483 6 6 0 -1.234622 -0.005143 -0.580451 7 1 0 -2.164673 -0.321049 -0.146262 8 1 0 -1.250205 0.019376 -1.657527 9 1 0 2.011392 2.410337 -0.652463 10 6 0 1.099036 2.117089 -0.170548 11 6 0 -0.105323 2.409628 -0.803620 12 1 0 1.162593 2.092641 0.904138 13 1 0 -0.063012 2.655788 -1.850807 14 6 0 -1.338623 1.994399 -0.292238 15 1 0 -2.227508 2.218604 -0.853344 16 1 0 -1.494174 1.983144 0.771905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076726 0.000000 3 C 1.390671 2.118703 0.000000 4 H 2.120521 2.414804 1.072401 0.000000 5 H 2.140386 3.062147 1.074043 1.801271 0.000000 6 C 1.396753 2.119284 2.437120 3.389156 2.757044 7 H 2.122956 2.407108 3.386519 4.236886 3.803915 8 H 2.146925 3.060939 2.769866 3.813074 2.659030 9 H 3.516497 4.142918 2.466027 2.694307 2.428449 10 C 2.723827 3.299067 2.021245 2.474400 2.308831 11 C 2.888230 3.616873 2.681644 3.491761 2.746968 12 H 2.836435 3.050184 2.348581 2.480484 3.000017 13 H 3.566548 4.446404 3.214039 4.076824 2.902711 14 C 2.688221 3.230919 3.155715 4.034736 3.457373 15 H 3.483962 4.060682 4.048676 5.001554 4.186950 16 H 2.813620 2.985705 3.460765 4.158497 4.034250 6 7 8 9 10 6 C 0.000000 7 H 1.073924 0.000000 8 H 1.077468 1.798906 0.000000 9 H 4.046768 5.015599 4.167117 0.000000 10 C 3.180856 4.073930 3.482878 1.072674 0.000000 11 C 2.675114 3.482763 2.784460 2.122106 1.391704 12 H 3.514447 4.242633 4.084378 1.801221 1.076841 13 H 3.172858 4.022936 2.897836 2.408200 2.112776 14 C 2.022882 2.462716 2.402614 3.394903 2.443776 15 H 2.450580 2.636997 2.537407 4.247987 3.397412 16 H 2.418577 2.569417 3.133376 3.807927 2.762408 11 12 13 14 15 11 C 0.000000 12 H 2.150472 0.000000 13 H 1.076562 3.067403 0.000000 14 C 1.398197 2.774355 2.119849 0.000000 15 H 2.131345 3.820654 2.423037 1.074814 0.000000 16 H 2.143146 2.662308 3.062564 1.075510 1.798515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414853 0.212973 -0.248971 2 1 0 -1.867516 0.258863 -1.224845 3 6 0 -0.774090 1.353633 0.222497 4 1 0 -0.974043 2.287100 -0.266075 5 1 0 -0.541645 1.446095 1.267001 6 6 0 -1.149103 -1.053872 0.275814 7 1 0 -1.627081 -1.898358 -0.184286 8 1 0 -0.993524 -1.173368 1.335273 9 1 0 1.633443 1.884454 0.279986 10 6 0 1.174023 1.059467 -0.228895 11 6 0 1.394007 -0.224025 0.262119 12 1 0 1.024645 1.226198 -1.282211 13 1 0 1.771205 -0.307888 1.266945 14 6 0 0.771774 -1.350325 -0.284899 15 1 0 0.953922 -2.307365 0.169108 16 1 0 0.610044 -1.402835 -1.346883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302429 4.0182126 2.4351162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8488556681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.617603927 A.U. after 14 cycles Convg = 0.2652D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001120527 0.004487898 -0.000078959 2 1 0.000324327 0.001251256 -0.000016747 3 6 -0.005053952 -0.003689601 -0.007807193 4 1 0.002771631 0.000205058 0.000745663 5 1 -0.000580370 -0.005685712 -0.000125329 6 6 0.004166558 0.003308346 -0.000227643 7 1 -0.001920444 -0.000997527 -0.000016044 8 1 0.001470451 0.001001144 0.002553288 9 1 0.002332597 -0.000146904 -0.000689191 10 6 -0.009700426 0.000689664 0.007145302 11 6 0.000286606 -0.001454553 0.002962642 12 1 -0.002573041 0.003902542 -0.002064687 13 1 -0.000309733 0.000626627 0.000194403 14 6 0.006700739 -0.003337447 -0.001239528 15 1 -0.000575060 0.000815936 -0.000562369 16 1 0.001539590 -0.000976724 -0.000773611 ------------------------------------------------------------------- Cartesian Forces: Max 0.009700426 RMS 0.003091852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013806932 RMS 0.003749527 Search for a saddle point. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07135 -0.02839 0.01252 0.01496 0.01768 Eigenvalues --- 0.01847 0.02104 0.02155 0.02441 0.02536 Eigenvalues --- 0.02850 0.03583 0.04003 0.04494 0.05522 Eigenvalues --- 0.06651 0.08389 0.08902 0.09859 0.10477 Eigenvalues --- 0.10959 0.11366 0.11708 0.13977 0.14331 Eigenvalues --- 0.15440 0.16709 0.17725 0.30594 0.35125 Eigenvalues --- 0.35732 0.36815 0.37670 0.39008 0.39136 Eigenvalues --- 0.39293 0.39325 0.39814 0.40493 0.42311 Eigenvalues --- 0.45102 0.506511000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01664 -0.10886 0.12527 0.16778 0.02432 R6 R7 R8 R9 R10 1 0.23307 -0.01798 0.18582 0.17506 0.00339 R11 R12 R13 R14 R15 1 -0.00156 0.15011 0.48405 0.07474 0.18727 R16 R17 R18 R19 R20 1 0.01031 0.00516 -0.03904 -0.27733 -0.08600 R21 R22 R23 R24 R25 1 -0.07963 -0.03142 0.11727 -0.12931 0.00441 R26 R27 R28 R29 R30 1 -0.12242 -0.00707 0.00060 0.11691 0.00858 R31 A1 A2 A3 A4 1 0.01068 0.08190 -0.03819 -0.02447 0.01697 A5 A6 A7 A8 A9 1 0.03528 0.03116 -0.04991 -0.08821 -0.01517 A10 A11 A12 A13 A14 1 0.02611 0.04041 0.03833 0.02265 -0.00075 A15 A16 A17 A18 D1 1 -0.02133 -0.03386 -0.09721 -0.01213 -0.23035 D2 D3 D4 D5 D6 1 -0.05963 -0.17424 -0.00352 -0.12332 0.15256 D7 D8 D9 D10 D11 1 -0.20195 0.07393 -0.19027 -0.19268 0.03264 D12 D13 D14 D15 D16 1 0.03023 -0.20529 0.05753 -0.19904 0.06378 RFO step: Lambda0=7.690705427D-04 Lambda=-2.87483899D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.036 Iteration 1 RMS(Cart)= 0.03250167 RMS(Int)= 0.00065284 Iteration 2 RMS(Cart)= 0.00068248 RMS(Int)= 0.00021533 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00021533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03472 0.00554 0.00000 0.00825 0.00832 2.04304 R2 2.62799 0.00016 0.00000 0.02062 0.02080 2.64879 R3 2.63948 -0.00516 0.00000 -0.02208 -0.02207 2.61741 R4 5.14729 -0.00298 0.00000 0.06335 0.06327 5.21056 R5 5.45796 0.00216 0.00000 0.06050 0.06045 5.51842 R6 5.36008 0.00161 0.00000 0.11848 0.11853 5.47861 R7 5.08000 0.00013 0.00000 0.06753 0.06798 5.14798 R8 5.31697 0.00193 0.00000 0.05436 0.05417 5.37114 R9 6.23433 -0.00915 0.00000 0.10958 0.10947 6.34380 R10 2.02654 0.00285 0.00000 0.00534 0.00533 2.03187 R11 2.02965 -0.00040 0.00000 -0.00025 -0.00025 2.02939 R12 4.66012 -0.00077 0.00000 0.00646 0.00675 4.66686 R13 3.81960 0.01381 0.00000 0.02885 0.02875 3.84835 R14 5.06757 -0.00397 0.00000 -0.00273 -0.00298 5.06459 R15 4.67594 -0.00043 0.00000 0.01642 0.01644 4.69238 R16 2.02942 0.00280 0.00000 0.00550 0.00555 2.03497 R17 2.03612 -0.00230 0.00000 -0.00499 -0.00499 2.03113 R18 5.05523 0.00032 0.00000 0.04925 0.04935 5.10459 R19 3.82269 -0.00054 0.00000 0.10058 0.10055 3.92324 R20 4.63093 -0.00152 0.00000 0.03398 0.03395 4.66487 R21 4.57045 -0.00191 0.00000 0.07632 0.07639 4.64684 R22 4.65386 -0.00143 0.00000 0.04606 0.04597 4.69983 R23 5.26187 0.00248 0.00000 0.00956 0.00940 5.27127 R24 4.54028 -0.00178 0.00000 0.05600 0.05608 4.59636 R25 2.02706 0.00271 0.00000 0.00321 0.00304 2.03010 R26 2.62994 -0.00528 0.00000 0.00753 0.00750 2.63744 R27 2.03493 -0.00277 0.00000 -0.00249 -0.00250 2.03243 R28 2.03441 -0.00006 0.00000 -0.00014 -0.00014 2.03427 R29 2.64221 -0.00804 0.00000 -0.02962 -0.02967 2.61254 R30 2.03110 0.00182 0.00000 0.00414 0.00415 2.03526 R31 2.03242 -0.00050 0.00000 -0.00239 -0.00237 2.03005 A1 2.05558 0.00845 0.00000 0.02585 0.02569 2.08127 A2 2.04786 0.00090 0.00000 0.01138 0.01112 2.05897 A3 2.12809 -0.00862 0.00000 -0.02769 -0.02758 2.10051 A4 2.06416 0.00228 0.00000 0.01145 0.01109 2.07526 A5 2.09443 -0.00481 0.00000 -0.02676 -0.02713 2.06730 A6 1.99158 0.00008 0.00000 -0.01047 -0.01092 1.98066 A7 2.05733 0.00136 0.00000 0.01814 0.01762 2.07496 A8 2.09151 -0.00299 0.00000 0.00756 0.00719 2.09870 A9 1.98048 0.00126 0.00000 0.00218 0.00163 1.98212 A10 2.06487 0.00262 0.00000 0.00493 0.00496 2.06983 A11 1.98709 0.00175 0.00000 0.00000 -0.00015 1.98694 A12 2.10578 -0.00580 0.00000 -0.01838 -0.01852 2.08726 A13 2.04489 0.00381 0.00000 0.00664 0.00673 2.05161 A14 2.13474 -0.00621 0.00000 -0.01175 -0.01197 2.12278 A15 2.04692 0.00245 0.00000 0.00738 0.00745 2.05437 A16 2.06757 -0.00025 0.00000 0.00899 0.00845 2.07602 A17 2.08582 -0.00222 0.00000 0.01344 0.01302 2.09884 A18 1.98134 0.00172 0.00000 0.00672 0.00612 1.98746 D1 0.27912 -0.00123 0.00000 -0.00953 -0.00973 0.26939 D2 2.85839 -0.00590 0.00000 -0.06236 -0.06233 2.79606 D3 3.07176 0.00144 0.00000 0.02429 0.02425 3.09601 D4 -0.63216 -0.00323 0.00000 -0.02854 -0.02835 -0.66051 D5 -0.27105 0.00009 0.00000 0.07383 0.07388 -0.19717 D6 -2.80820 0.00030 0.00000 0.02373 0.02368 -2.78452 D7 -3.06515 -0.00401 0.00000 0.03737 0.03743 -3.02772 D8 0.68088 -0.00380 0.00000 -0.01273 -0.01277 0.66811 D9 0.29514 0.00003 0.00000 0.00625 0.00610 0.30123 D10 3.07158 0.00080 0.00000 0.01503 0.01474 3.08632 D11 2.88785 -0.00224 0.00000 -0.02061 -0.02047 2.86738 D12 -0.61889 -0.00146 0.00000 -0.01184 -0.01183 -0.63072 D13 -3.09703 -0.00240 0.00000 0.02129 0.02147 -3.07557 D14 0.63897 -0.00163 0.00000 -0.03364 -0.03360 0.60537 D15 -0.32099 -0.00136 0.00000 0.02993 0.02997 -0.29102 D16 -2.86817 -0.00059 0.00000 -0.02501 -0.02510 -2.89327 Item Value Threshold Converged? Maximum Force 0.013807 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.116689 0.001800 NO RMS Displacement 0.032474 0.001200 NO Predicted change in Energy=-2.278594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059348 -0.357789 0.099847 2 1 0 -0.146853 -0.715162 1.116445 3 6 0 1.180685 0.108732 -0.357736 4 1 0 2.064646 -0.124202 0.208349 5 1 0 1.350697 0.154763 -1.417101 6 6 0 -1.223097 -0.030167 -0.576013 7 1 0 -2.170242 -0.310518 -0.147121 8 1 0 -1.232573 0.009387 -1.650070 9 1 0 2.018237 2.416515 -0.625222 10 6 0 1.095543 2.133145 -0.153601 11 6 0 -0.103942 2.417337 -0.808101 12 1 0 1.132137 2.154390 0.921084 13 1 0 -0.056154 2.642104 -1.859776 14 6 0 -1.323598 2.023630 -0.289712 15 1 0 -2.217560 2.211246 -0.860314 16 1 0 -1.480977 2.009620 0.772859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081130 0.000000 3 C 1.401679 2.148108 0.000000 4 H 2.139553 2.462641 1.075220 0.000000 5 H 2.133558 3.068922 1.073908 1.797118 0.000000 6 C 1.385076 2.119418 2.417665 3.381319 2.714046 7 H 2.125818 2.419594 3.383613 4.253863 3.771784 8 H 2.138571 3.058980 2.739308 3.787245 2.597825 9 H 3.541023 4.186696 2.469596 2.674367 2.487611 10 C 2.757310 3.356995 2.036460 2.483099 2.361256 11 C 2.920220 3.676720 2.680066 3.492186 2.757916 12 H 2.899156 3.147747 2.412976 2.563112 3.084378 13 H 3.583223 4.487466 3.194349 4.053070 2.891722 14 C 2.724196 3.295905 3.153235 4.042455 3.451888 15 H 3.489947 4.093808 4.027557 4.993360 4.155911 16 H 2.842287 3.053256 3.460645 4.176519 4.031724 6 7 8 9 10 6 C 0.000000 7 H 1.076861 0.000000 8 H 1.074827 1.800117 0.000000 9 H 4.061394 5.020821 4.172810 0.000000 10 C 3.199131 4.078834 3.488537 1.074285 0.000000 11 C 2.701231 3.485353 2.789434 2.130044 1.395672 12 H 3.544109 4.257058 4.099234 1.801373 1.075517 13 H 3.186037 4.015038 2.891217 2.424481 2.120490 14 C 2.076090 2.487044 2.432290 3.381536 2.425441 15 H 2.468545 2.621102 2.538129 4.247279 3.388539 16 H 2.459001 2.589303 3.151702 3.790078 2.740811 11 12 13 14 15 11 C 0.000000 12 H 2.141754 0.000000 13 H 1.076487 3.063181 0.000000 14 C 1.382495 2.741123 2.110456 0.000000 15 H 2.124284 3.794348 2.419967 1.077012 0.000000 16 H 2.135859 2.621315 3.059563 1.074254 1.802904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437922 0.202222 -0.264432 2 1 0 -1.919686 0.247629 -1.231222 3 6 0 -0.781039 1.338560 0.227448 4 1 0 -0.975159 2.290885 -0.232436 5 1 0 -0.591843 1.403484 1.282563 6 6 0 -1.169819 -1.047266 0.269736 7 1 0 -1.605910 -1.915780 -0.194091 8 1 0 -1.006000 -1.160749 1.325927 9 1 0 1.623308 1.901182 0.265898 10 6 0 1.182051 1.061171 -0.237849 11 6 0 1.400689 -0.217163 0.277864 12 1 0 1.081259 1.195193 -1.300213 13 1 0 1.751182 -0.291267 1.292993 14 6 0 0.810852 -1.335295 -0.281748 15 1 0 0.959647 -2.293194 0.187552 16 1 0 0.654323 -1.390765 -1.343088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711770 3.9161261 2.4164615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1947903136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.617804416 A.U. after 12 cycles Convg = 0.4567D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001664867 0.006388471 0.000432852 2 1 0.001881674 0.005141011 -0.002567711 3 6 -0.001909714 0.002758689 -0.001457895 4 1 0.000375278 -0.000581367 0.000453671 5 1 -0.000004312 -0.001912231 -0.000520688 6 6 -0.001118955 -0.004011270 0.002575599 7 1 0.000568921 -0.001693826 -0.000822835 8 1 0.001599904 0.003279621 0.001194168 9 1 0.001019248 0.000420608 -0.000184663 10 6 -0.004004126 -0.010314953 0.002910935 11 6 -0.000348137 -0.001416516 0.001560410 12 1 -0.001425153 0.000548448 -0.000817541 13 1 -0.000015223 0.000261310 0.000232764 14 6 -0.000914810 0.002694820 -0.003478286 15 1 0.000736250 0.000950719 0.000809433 16 1 0.001894288 -0.002513534 -0.000320215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010314953 RMS 0.002553860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005990211 RMS 0.001326769 Search for a saddle point. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.07698 0.00060 0.01246 0.01499 0.01779 Eigenvalues --- 0.01862 0.02139 0.02195 0.02439 0.02645 Eigenvalues --- 0.02853 0.03596 0.04036 0.04508 0.05573 Eigenvalues --- 0.06731 0.08411 0.08903 0.09978 0.10577 Eigenvalues --- 0.10985 0.11374 0.11799 0.14027 0.14392 Eigenvalues --- 0.15606 0.16791 0.18312 0.30869 0.35135 Eigenvalues --- 0.35780 0.36925 0.37788 0.39137 0.39295 Eigenvalues --- 0.39317 0.39489 0.39841 0.40524 0.42365 Eigenvalues --- 0.45088 0.508811000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00957 -0.12510 0.13803 0.06362 -0.04302 R6 R7 R8 R9 R10 1 0.05335 -0.10271 0.10577 -0.01202 0.00060 R11 R12 R13 R14 R15 1 -0.00188 0.13091 0.43966 0.05818 0.15120 R16 R17 R18 R19 R20 1 0.00971 0.00637 -0.09546 -0.38142 -0.13418 R21 R22 R23 R24 R25 1 -0.17177 -0.10642 0.10610 -0.18407 0.00324 R26 R27 R28 R29 R30 1 -0.12924 -0.00718 0.00006 0.13305 0.00836 R31 A1 A2 A3 A4 1 0.01147 0.06183 -0.03834 -0.01742 0.02322 A5 A6 A7 A8 A9 1 0.05139 0.03761 -0.05171 -0.09377 -0.01005 A10 A11 A12 A13 A14 1 0.03105 0.03903 0.04322 0.02661 -0.01001 A15 A16 A17 A18 D1 1 -0.01847 -0.03513 -0.10345 -0.01046 -0.19234 D2 D3 D4 D5 D6 1 0.01391 -0.17714 0.02912 -0.20510 0.10807 D7 D8 D9 D10 D11 1 -0.23777 0.07539 -0.17401 -0.18334 0.05152 D12 D13 D14 D15 D16 1 0.04218 -0.21734 0.09191 -0.21789 0.09135 RFO step: Lambda0=1.593584533D-05 Lambda=-4.03880856D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03695397 RMS(Int)= 0.00074270 Iteration 2 RMS(Cart)= 0.00077217 RMS(Int)= 0.00019889 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00019889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 -0.00028 0.00000 -0.00336 -0.00320 2.03984 R2 2.64879 -0.00071 0.00000 -0.00503 -0.00488 2.64391 R3 2.61741 -0.00187 0.00000 -0.00231 -0.00223 2.61519 R4 5.21056 -0.00308 0.00000 -0.08362 -0.08373 5.12684 R5 5.51842 -0.00057 0.00000 -0.03500 -0.03490 5.48352 R6 5.47861 -0.00146 0.00000 -0.14369 -0.14385 5.33476 R7 5.14798 0.00051 0.00000 -0.04884 -0.04888 5.09910 R8 5.37114 -0.00108 0.00000 -0.06219 -0.06241 5.30874 R9 6.34380 -0.00599 0.00000 -0.16208 -0.16234 6.18147 R10 2.03187 0.00090 0.00000 0.00316 0.00281 2.03468 R11 2.02939 0.00043 0.00000 -0.00011 -0.00011 2.02928 R12 4.66686 -0.00046 0.00000 -0.01759 -0.01733 4.64953 R13 3.84835 0.00101 0.00000 -0.02971 -0.02985 3.81850 R14 5.06459 -0.00122 0.00000 -0.02108 -0.02159 5.04300 R15 4.69238 -0.00038 0.00000 -0.03812 -0.03752 4.65486 R16 2.03497 -0.00102 0.00000 0.00230 0.00216 2.03714 R17 2.03113 -0.00028 0.00000 -0.00195 -0.00191 2.02922 R18 5.10459 0.00086 0.00000 -0.02896 -0.02890 5.07569 R19 3.92324 0.00107 0.00000 -0.05327 -0.05318 3.87006 R20 4.66487 0.00128 0.00000 -0.03857 -0.03854 4.62633 R21 4.64684 -0.00125 0.00000 -0.06088 -0.06070 4.58614 R22 4.69983 0.00112 0.00000 -0.06482 -0.06458 4.63526 R23 5.27127 -0.00037 0.00000 -0.00386 -0.00408 5.26719 R24 4.59636 -0.00133 0.00000 -0.02413 -0.02410 4.57226 R25 2.03010 0.00134 0.00000 0.00204 0.00189 2.03199 R26 2.63744 -0.00033 0.00000 -0.00571 -0.00535 2.63209 R27 2.03243 -0.00040 0.00000 -0.00292 -0.00287 2.02956 R28 2.03427 -0.00017 0.00000 -0.00089 -0.00089 2.03338 R29 2.61254 -0.00182 0.00000 -0.00393 -0.00371 2.60882 R30 2.03526 -0.00158 0.00000 0.00200 0.00198 2.03724 R31 2.03005 0.00044 0.00000 -0.00117 -0.00121 2.02883 A1 2.08127 0.00127 0.00000 -0.00315 -0.00299 2.07828 A2 2.05897 -0.00012 0.00000 0.00979 0.00971 2.06869 A3 2.10051 -0.00096 0.00000 -0.01346 -0.01392 2.08659 A4 2.07526 -0.00067 0.00000 0.01476 0.01511 2.09037 A5 2.06730 -0.00119 0.00000 -0.00742 -0.00746 2.05984 A6 1.98066 0.00044 0.00000 -0.00621 -0.00625 1.97441 A7 2.07496 0.00065 0.00000 0.00696 0.00704 2.08199 A8 2.09870 -0.00128 0.00000 -0.00987 -0.00985 2.08885 A9 1.98212 0.00082 0.00000 0.00123 0.00116 1.98328 A10 2.06983 0.00055 0.00000 0.00982 0.00990 2.07972 A11 1.98694 0.00041 0.00000 -0.00237 -0.00244 1.98450 A12 2.08726 -0.00216 0.00000 -0.01338 -0.01338 2.07388 A13 2.05161 0.00064 0.00000 0.01160 0.01156 2.06317 A14 2.12278 -0.00091 0.00000 -0.02105 -0.02094 2.10183 A15 2.05437 0.00032 0.00000 0.01007 0.00998 2.06435 A16 2.07602 0.00083 0.00000 0.00095 0.00089 2.07692 A17 2.09884 -0.00148 0.00000 -0.00601 -0.00591 2.09294 A18 1.98746 0.00074 0.00000 0.00093 0.00086 1.98831 D1 0.26939 0.00027 0.00000 0.04423 0.04389 0.31328 D2 2.79606 -0.00203 0.00000 0.04400 0.04408 2.84014 D3 3.09601 0.00095 0.00000 0.02143 0.02096 3.11697 D4 -0.66051 -0.00135 0.00000 0.02121 0.02115 -0.63936 D5 -0.19717 -0.00063 0.00000 -0.03930 -0.03926 -0.23643 D6 -2.78452 -0.00128 0.00000 -0.03640 -0.03640 -2.82092 D7 -3.02772 -0.00155 0.00000 -0.01457 -0.01424 -3.04196 D8 0.66811 -0.00220 0.00000 -0.01167 -0.01138 0.65673 D9 0.30123 0.00052 0.00000 0.02259 0.02250 0.32373 D10 3.08632 0.00074 0.00000 0.02688 0.02660 3.11292 D11 2.86738 -0.00159 0.00000 0.01078 0.01075 2.87813 D12 -0.63072 -0.00136 0.00000 0.01506 0.01485 -0.61587 D13 -3.07557 -0.00041 0.00000 0.00228 0.00241 -3.07316 D14 0.60537 -0.00083 0.00000 0.01045 0.01057 0.61594 D15 -0.29102 -0.00012 0.00000 0.00686 0.00681 -0.28421 D16 -2.89327 -0.00054 0.00000 0.01503 0.01498 -2.87829 Item Value Threshold Converged? Maximum Force 0.005990 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.135920 0.001800 NO RMS Displacement 0.036731 0.001200 NO Predicted change in Energy=-1.424190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053212 -0.338702 0.110511 2 1 0 -0.125652 -0.643236 1.143565 3 6 0 1.177565 0.108969 -0.381683 4 1 0 2.082711 -0.118474 0.155229 5 1 0 1.314708 0.138009 -1.446341 6 6 0 -1.216553 -0.018887 -0.567374 7 1 0 -2.168156 -0.285589 -0.136772 8 1 0 -1.219144 -0.003189 -1.641075 9 1 0 2.020250 2.412894 -0.570087 10 6 0 1.081680 2.112793 -0.139668 11 6 0 -0.100273 2.411698 -0.813206 12 1 0 1.079726 2.112275 0.934328 13 1 0 -0.042069 2.652673 -1.860275 14 6 0 -1.317605 2.009197 -0.301387 15 1 0 -2.212452 2.196610 -0.872650 16 1 0 -1.473925 1.995990 0.760702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079439 0.000000 3 C 1.399098 2.142561 0.000000 4 H 2.147711 2.475691 1.076705 0.000000 5 H 2.126557 3.064733 1.073847 1.794614 0.000000 6 C 1.383897 2.123014 2.404710 3.378937 2.684116 7 H 2.130014 2.437006 3.377796 4.264160 3.744963 8 H 2.130732 3.059346 2.709771 3.760617 2.545243 9 H 3.511942 4.108702 2.460424 2.633973 2.537857 10 C 2.713004 3.271090 2.020662 2.463246 2.379384 11 C 2.901752 3.627977 2.668641 3.479232 2.751853 12 H 2.823032 3.014889 2.398894 2.566947 3.101698 13 H 3.582240 4.460164 3.184992 4.031899 2.887165 14 C 2.698329 3.247159 3.137386 4.037033 3.426563 15 H 3.472280 4.060121 4.011422 4.986439 4.124053 16 H 2.809263 2.988300 3.449100 4.181771 4.012431 6 7 8 9 10 6 C 0.000000 7 H 1.078006 0.000000 8 H 1.073818 1.800917 0.000000 9 H 4.048514 5.001232 4.180687 0.000000 10 C 3.163679 4.039019 3.467764 1.075284 0.000000 11 C 2.685937 3.465409 2.787278 2.134415 1.392842 12 H 3.474170 4.176811 4.048789 1.799507 1.073999 13 H 3.191902 4.015482 2.913273 2.444431 2.124799 14 C 2.047946 2.452871 2.419536 3.372900 2.406959 15 H 2.448149 2.589361 2.533032 4.249011 3.375735 16 H 2.426882 2.548141 3.135309 3.762189 2.712088 11 12 13 14 15 11 C 0.000000 12 H 2.129772 0.000000 13 H 1.076016 3.059455 0.000000 14 C 1.380530 2.699040 2.114518 0.000000 15 H 2.123934 3.756424 2.427748 1.078061 0.000000 16 H 2.130004 2.562187 3.057935 1.073613 1.803749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427550 0.134336 -0.277195 2 1 0 -1.860321 0.167240 -1.265535 3 6 0 -0.843582 1.292076 0.248254 4 1 0 -1.075434 2.250902 -0.183246 5 1 0 -0.675549 1.336008 1.307962 6 6 0 -1.103828 -1.098471 0.261843 7 1 0 -1.482806 -1.993703 -0.204025 8 1 0 -0.957026 -1.193587 1.321318 9 1 0 1.516158 1.987481 0.206725 10 6 0 1.104977 1.107037 -0.253693 11 6 0 1.406245 -0.142764 0.282260 12 1 0 0.972875 1.196822 -1.315748 13 1 0 1.776856 -0.187527 1.291445 14 6 0 0.865486 -1.287939 -0.267299 15 1 0 1.062570 -2.237249 0.204065 16 1 0 0.712193 -1.352040 -1.327977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6040652 3.9816803 2.4572807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3089760884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618775230 A.U. after 12 cycles Convg = 0.9993D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003241747 0.003670700 0.000184241 2 1 0.000992823 0.002996959 -0.002271149 3 6 0.000139636 0.002242061 0.000001426 4 1 -0.001321758 -0.000641342 0.001024446 5 1 0.000175676 -0.000603626 -0.000774824 6 6 -0.004086908 -0.004267275 0.003532071 7 1 0.001585326 -0.001923793 -0.000940817 8 1 0.000998169 0.002623429 0.000162727 9 1 0.000258173 0.000128789 -0.000500748 10 6 0.000374596 -0.007364722 0.000868945 11 6 0.001024650 0.000497185 0.000829862 12 1 -0.000390263 0.000573028 0.000408706 13 1 0.000114003 -0.000052805 0.000193169 14 6 -0.005391751 0.002652044 -0.004294617 15 1 0.001062447 0.001176506 0.001470232 16 1 0.001223434 -0.001707136 0.000106330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364722 RMS 0.002201254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002559104 RMS 0.001169992 Search for a saddle point. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.07279 0.00826 0.01200 0.01498 0.01777 Eigenvalues --- 0.01866 0.02126 0.02251 0.02435 0.02635 Eigenvalues --- 0.02856 0.03645 0.04074 0.04552 0.05622 Eigenvalues --- 0.06988 0.08478 0.08894 0.10031 0.10822 Eigenvalues --- 0.10984 0.11444 0.12013 0.14150 0.14442 Eigenvalues --- 0.15940 0.16870 0.19743 0.31565 0.35259 Eigenvalues --- 0.35773 0.37083 0.37940 0.39143 0.39298 Eigenvalues --- 0.39381 0.39776 0.40350 0.40874 0.42903 Eigenvalues --- 0.45093 0.514401000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00955 -0.11227 0.13319 0.09371 -0.02179 R6 R7 R8 R9 R10 1 0.04899 -0.10991 0.10508 0.04477 0.00731 R11 R12 R13 R14 R15 1 -0.00409 0.13776 0.42080 0.05233 0.14590 R16 R17 R18 R19 R20 1 0.01501 0.00590 -0.11150 -0.39060 -0.15840 R21 R22 R23 R24 R25 1 -0.16036 -0.12397 0.09632 -0.17282 0.00091 R26 R27 R28 R29 R30 1 -0.13583 -0.00913 0.00048 0.11633 0.01424 R31 A1 A2 A3 A4 1 0.00930 0.05703 -0.02612 -0.02787 0.05141 A5 A6 A7 A8 A9 1 0.05156 0.02333 -0.05352 -0.08784 -0.01816 A10 A11 A12 A13 A14 1 0.03176 0.03533 0.06291 0.02680 -0.01470 A15 A16 A17 A18 D1 1 -0.01377 -0.04646 -0.09339 -0.01283 -0.18963 D2 D3 D4 D5 D6 1 0.03801 -0.18460 0.04304 -0.19234 0.12864 D7 D8 D9 D10 D11 1 -0.21338 0.10760 -0.18177 -0.18964 0.06811 D12 D13 D14 D15 D16 1 0.06023 -0.21015 0.10073 -0.21001 0.10088 RFO step: Lambda0=6.739291823D-05 Lambda=-1.13388096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02269962 RMS(Int)= 0.00038917 Iteration 2 RMS(Cart)= 0.00056872 RMS(Int)= 0.00016260 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00016260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03984 -0.00162 0.00000 -0.00502 -0.00494 2.03491 R2 2.64391 -0.00124 0.00000 -0.01611 -0.01602 2.62789 R3 2.61519 0.00040 0.00000 0.00815 0.00811 2.62330 R4 5.12684 -0.00169 0.00000 -0.06736 -0.06719 5.05965 R5 5.48352 -0.00164 0.00000 -0.04189 -0.04193 5.44159 R6 5.33476 -0.00066 0.00000 -0.07058 -0.07053 5.26423 R7 5.09910 0.00100 0.00000 -0.03161 -0.03138 5.06772 R8 5.30874 -0.00062 0.00000 -0.04075 -0.04072 5.26802 R9 6.18147 -0.00229 0.00000 -0.13250 -0.13264 6.04883 R10 2.03468 -0.00048 0.00000 -0.00447 -0.00415 2.03053 R11 2.02928 0.00077 0.00000 0.00102 0.00102 2.03030 R12 4.64953 -0.00003 0.00000 -0.00243 -0.00225 4.64728 R13 3.81850 -0.00228 0.00000 -0.00116 -0.00115 3.81735 R14 5.04300 0.00032 0.00000 0.01805 0.01844 5.06144 R15 4.65486 0.00002 0.00000 -0.00311 -0.00365 4.65121 R16 2.03714 -0.00229 0.00000 -0.00403 -0.00401 2.03312 R17 2.02922 0.00066 0.00000 0.00093 0.00098 2.03021 R18 5.07569 0.00120 0.00000 -0.00487 -0.00491 5.07077 R19 3.87006 0.00084 0.00000 -0.03131 -0.03121 3.83885 R20 4.62633 0.00191 0.00000 0.01588 0.01570 4.64203 R21 4.58614 -0.00095 0.00000 -0.04231 -0.04234 4.54380 R22 4.63526 0.00176 0.00000 0.00376 0.00374 4.63899 R23 5.26719 -0.00039 0.00000 0.00643 0.00628 5.27347 R24 4.57226 -0.00125 0.00000 -0.02681 -0.02684 4.54542 R25 2.03199 0.00048 0.00000 0.00044 0.00033 2.03232 R26 2.63209 0.00184 0.00000 -0.00035 -0.00072 2.63137 R27 2.02956 0.00060 0.00000 0.00169 0.00167 2.03124 R28 2.03338 -0.00019 0.00000 -0.00013 -0.00013 2.03325 R29 2.60882 0.00237 0.00000 0.01694 0.01692 2.62574 R30 2.03724 -0.00253 0.00000 -0.00408 -0.00398 2.03326 R31 2.02883 0.00065 0.00000 0.00142 0.00143 2.03026 A1 2.07828 -0.00091 0.00000 -0.01340 -0.01352 2.06476 A2 2.06869 -0.00124 0.00000 -0.00959 -0.00972 2.05896 A3 2.08659 0.00229 0.00000 0.01945 0.01975 2.10634 A4 2.09037 -0.00256 0.00000 -0.02205 -0.02231 2.06806 A5 2.05984 0.00065 0.00000 0.01081 0.01085 2.07070 A6 1.97441 0.00113 0.00000 0.01406 0.01411 1.98852 A7 2.08199 -0.00007 0.00000 -0.00382 -0.00391 2.07808 A8 2.08885 -0.00055 0.00000 -0.00854 -0.00857 2.08028 A9 1.98328 0.00065 0.00000 0.00460 0.00451 1.98779 A10 2.07972 -0.00039 0.00000 -0.00258 -0.00251 2.07722 A11 1.98450 0.00032 0.00000 0.00022 0.00019 1.98469 A12 2.07388 -0.00054 0.00000 -0.00443 -0.00448 2.06940 A13 2.06317 -0.00076 0.00000 -0.00250 -0.00245 2.06072 A14 2.10183 0.00163 0.00000 0.00416 0.00406 2.10589 A15 2.06435 -0.00084 0.00000 -0.00462 -0.00460 2.05975 A16 2.07692 0.00115 0.00000 0.00326 0.00307 2.07999 A17 2.09294 -0.00126 0.00000 -0.01356 -0.01367 2.07927 A18 1.98831 0.00026 0.00000 -0.00224 -0.00234 1.98597 D1 0.31328 0.00004 0.00000 0.00767 0.00793 0.32121 D2 2.84014 -0.00092 0.00000 0.01758 0.01745 2.85759 D3 3.11697 0.00025 0.00000 -0.00591 -0.00541 3.11155 D4 -0.63936 -0.00071 0.00000 0.00401 0.00411 -0.63525 D5 -0.23643 -0.00073 0.00000 -0.05776 -0.05765 -0.29407 D6 -2.82092 -0.00098 0.00000 -0.04386 -0.04363 -2.86455 D7 -3.04196 -0.00100 0.00000 -0.04349 -0.04359 -3.08555 D8 0.65673 -0.00125 0.00000 -0.02959 -0.02957 0.62716 D9 0.32373 0.00001 0.00000 0.00586 0.00572 0.32946 D10 3.11292 -0.00008 0.00000 -0.00445 -0.00457 3.10835 D11 2.87813 -0.00099 0.00000 -0.00654 -0.00649 2.87164 D12 -0.61587 -0.00108 0.00000 -0.01685 -0.01679 -0.63266 D13 -3.07316 -0.00011 0.00000 -0.01308 -0.01320 -3.08636 D14 0.61594 -0.00050 0.00000 0.01279 0.01275 0.62869 D15 -0.28421 -0.00018 0.00000 -0.02297 -0.02306 -0.30727 D16 -2.87829 -0.00058 0.00000 0.00290 0.00289 -2.87540 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.119309 0.001800 NO RMS Displacement 0.022666 0.001200 NO Predicted change in Energy=-5.585315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043643 -0.317311 0.102757 2 1 0 -0.108535 -0.580101 1.145007 3 6 0 1.185073 0.100789 -0.396519 4 1 0 2.071853 -0.130673 0.164385 5 1 0 1.332423 0.109831 -1.460714 6 6 0 -1.221079 -0.012200 -0.566290 7 1 0 -2.160544 -0.303294 -0.130181 8 1 0 -1.225253 0.000060 -1.640551 9 1 0 2.017878 2.408709 -0.563172 10 6 0 1.079353 2.101360 -0.137357 11 6 0 -0.100822 2.414205 -0.806878 12 1 0 1.074086 2.093931 0.937488 13 1 0 -0.038763 2.668230 -1.850566 14 6 0 -1.329667 1.999814 -0.307991 15 1 0 -2.222193 2.210228 -0.870846 16 1 0 -1.482568 1.979451 0.755245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.390621 2.124461 0.000000 4 H 2.124608 2.432632 1.074508 0.000000 5 H 2.126136 3.056493 1.074386 1.801540 0.000000 6 C 1.388190 2.118680 2.414778 3.375103 2.708368 7 H 2.129724 2.431763 3.380439 4.246146 3.760560 8 H 2.129800 3.056629 2.714301 3.761089 2.566339 9 H 3.482027 4.046293 2.459233 2.642103 2.561301 10 C 2.677451 3.200901 2.020055 2.461315 2.404476 11 C 2.879563 3.574322 2.678397 3.484289 2.791385 12 H 2.785710 2.931228 2.400938 2.557750 3.123261 13 H 3.567765 4.419273 3.194335 4.043338 2.928744 14 C 2.681723 3.202862 3.152467 4.041343 3.462301 15 H 3.475980 4.039450 4.035366 4.999035 4.170720 16 H 2.787716 2.931073 3.460093 4.175602 4.041056 6 7 8 9 10 6 C 0.000000 7 H 1.075882 0.000000 8 H 1.074339 1.802224 0.000000 9 H 4.043717 5.000165 4.180936 0.000000 10 C 3.153269 4.034767 3.462118 1.075458 0.000000 11 C 2.683337 3.476374 2.790600 2.132677 1.392460 12 H 3.459034 4.165266 4.039497 1.800502 1.074883 13 H 3.198740 4.036290 2.927626 2.440185 2.122878 14 C 2.031431 2.454848 2.405334 3.382065 2.417190 15 H 2.456455 2.621103 2.543851 4.255850 3.383795 16 H 2.404477 2.540582 3.118339 3.765051 2.715703 11 12 13 14 15 11 C 0.000000 12 H 2.127392 0.000000 13 H 1.075948 3.056386 0.000000 14 C 1.389484 2.708894 2.119611 0.000000 15 H 2.132114 3.761523 2.436592 1.075957 0.000000 16 H 2.130367 2.565697 3.057653 1.074367 1.801243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411267 -0.000514 -0.279386 2 1 0 1.801115 0.002221 -1.283162 3 6 0 0.976610 -1.208181 0.255816 4 1 0 1.307836 -2.121252 -0.203701 5 1 0 0.838430 -1.280362 1.318832 6 6 0 0.983230 1.206588 0.256114 7 1 0 1.294094 2.124866 -0.210419 8 1 0 0.835302 1.285975 1.317254 9 1 0 -1.303405 -2.128028 0.198891 10 6 0 -0.977693 -1.209247 -0.255379 11 6 0 -1.413553 0.000279 0.279428 12 1 0 -0.834811 -1.279479 -1.318406 13 1 0 -1.794992 0.000854 1.285493 14 6 0 -0.982627 1.207938 -0.255857 15 1 0 -1.293434 2.127800 0.207754 16 1 0 -0.833539 1.286217 -1.316946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783403 4.0226931 2.4648977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5047303184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619264593 A.U. after 14 cycles Convg = 0.2336D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002728268 -0.000375457 0.000314532 2 1 0.000461350 0.000515966 -0.000556885 3 6 -0.000974487 0.001240479 0.000429805 4 1 0.001444232 0.000313752 0.000185932 5 1 0.000234810 0.000960852 0.000010643 6 6 0.000897158 -0.001101878 0.001377573 7 1 0.000087807 -0.000743478 -0.000195685 8 1 0.000287851 0.000872050 0.000199327 9 1 0.000231786 0.000042259 -0.000405575 10 6 -0.001549248 -0.001784232 0.000057377 11 6 -0.001424468 -0.001212302 0.000161354 12 1 0.000184110 -0.000565376 -0.000256556 13 1 0.000068292 0.000228856 0.000054386 14 6 0.002081627 0.001690953 -0.001177154 15 1 0.000239744 0.000613502 -0.000065961 16 1 0.000457706 -0.000695946 -0.000133113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728268 RMS 0.000904625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314673 RMS 0.000653639 Search for a saddle point. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.05816 0.00233 0.01248 0.01512 0.01752 Eigenvalues --- 0.01805 0.02037 0.02213 0.02324 0.02484 Eigenvalues --- 0.02867 0.03653 0.04063 0.05080 0.05832 Eigenvalues --- 0.06842 0.08674 0.08944 0.10098 0.10784 Eigenvalues --- 0.10982 0.11479 0.11981 0.14176 0.14468 Eigenvalues --- 0.16168 0.17039 0.20452 0.31821 0.35418 Eigenvalues --- 0.35802 0.37103 0.38018 0.39181 0.39299 Eigenvalues --- 0.39447 0.39785 0.40384 0.41194 0.43411 Eigenvalues --- 0.45142 0.516941000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01081 -0.12196 0.14710 0.13399 -0.04466 R6 R7 R8 R9 R10 1 0.08779 -0.10904 0.13691 0.10461 -0.01477 R11 R12 R13 R14 R15 1 -0.00589 0.17423 0.43567 0.08465 0.18663 R16 R17 R18 R19 R20 1 0.01642 0.00824 -0.11591 -0.36285 -0.18427 R21 R22 R23 R24 R25 1 -0.09517 -0.15493 0.12747 -0.10777 -0.01093 R26 R27 R28 R29 R30 1 -0.11874 -0.00258 0.00116 0.14666 0.01545 R31 A1 A2 A3 A4 1 0.01181 0.04642 -0.04538 0.00280 0.01861 A5 A6 A7 A8 A9 1 0.04884 0.04047 -0.07429 -0.05702 -0.01760 A10 A11 A12 A13 A14 1 0.04929 0.02484 0.07390 0.01295 0.01455 A15 A16 A17 A18 D1 1 -0.02942 -0.04923 -0.06782 -0.02493 -0.18384 D2 D3 D4 D5 D6 1 0.01807 -0.18047 0.02143 -0.15389 0.13436 D7 D8 D9 D10 D11 1 -0.17517 0.11308 -0.17755 -0.18957 0.09408 D12 D13 D14 D15 D16 1 0.08206 -0.18215 0.09441 -0.18561 0.09095 RFO step: Lambda0=7.000244309D-05 Lambda=-2.68894126D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01699329 RMS(Int)= 0.00019512 Iteration 2 RMS(Cart)= 0.00017857 RMS(Int)= 0.00009867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 -0.00095 0.00000 -0.00471 -0.00472 2.03018 R2 2.62789 0.00060 0.00000 -0.00514 -0.00516 2.62273 R3 2.62330 -0.00112 0.00000 0.00636 0.00630 2.62960 R4 5.05965 0.00013 0.00000 -0.03679 -0.03678 5.02287 R5 5.44159 0.00072 0.00000 -0.01885 -0.01882 5.42276 R6 5.26423 -0.00064 0.00000 -0.08537 -0.08541 5.17882 R7 5.06772 -0.00005 0.00000 -0.04162 -0.04153 5.02620 R8 5.26802 -0.00087 0.00000 -0.04775 -0.04776 5.22026 R9 6.04883 0.00042 0.00000 -0.06267 -0.06264 5.98619 R10 2.03053 0.00134 0.00000 0.00460 0.00454 2.03507 R11 2.03030 0.00003 0.00000 -0.00019 -0.00019 2.03010 R12 4.64728 -0.00041 0.00000 -0.01455 -0.01458 4.63270 R13 3.81735 -0.00167 0.00000 -0.02161 -0.02168 3.79567 R14 5.06144 -0.00024 0.00000 -0.01439 -0.01449 5.04695 R15 4.65121 -0.00020 0.00000 -0.02745 -0.02736 4.62385 R16 2.03312 -0.00068 0.00000 0.00086 0.00091 2.03403 R17 2.03021 0.00037 0.00000 0.00064 0.00062 2.03082 R18 5.07077 0.00000 0.00000 -0.03557 -0.03553 5.03525 R19 3.83885 0.00059 0.00000 -0.06642 -0.06642 3.77243 R20 4.64203 0.00074 0.00000 -0.02676 -0.02683 4.61520 R21 4.54380 -0.00030 0.00000 -0.05529 -0.05526 4.48854 R22 4.63899 0.00126 0.00000 -0.03270 -0.03278 4.60621 R23 5.27347 -0.00103 0.00000 -0.03147 -0.03140 5.24207 R24 4.54542 -0.00048 0.00000 -0.04546 -0.04546 4.49996 R25 2.03232 0.00062 0.00000 0.00105 0.00107 2.03339 R26 2.63137 -0.00098 0.00000 -0.01057 -0.01052 2.62085 R27 2.03124 -0.00007 0.00000 -0.00145 -0.00144 2.02979 R28 2.03325 0.00001 0.00000 -0.00032 -0.00032 2.03293 R29 2.62574 -0.00231 0.00000 0.00218 0.00212 2.62787 R30 2.03326 -0.00048 0.00000 0.00115 0.00119 2.03445 R31 2.03026 0.00023 0.00000 -0.00050 -0.00051 2.02975 A1 2.06476 -0.00087 0.00000 -0.00710 -0.00714 2.05762 A2 2.05896 0.00056 0.00000 0.00846 0.00838 2.06734 A3 2.10634 0.00017 0.00000 -0.00666 -0.00668 2.09967 A4 2.06806 0.00097 0.00000 0.01964 0.01942 2.08748 A5 2.07070 0.00052 0.00000 0.00796 0.00769 2.07838 A6 1.98852 -0.00070 0.00000 -0.00679 -0.00711 1.98142 A7 2.07808 0.00019 0.00000 0.00023 0.00005 2.07813 A8 2.08028 -0.00011 0.00000 -0.01256 -0.01272 2.06756 A9 1.98779 -0.00013 0.00000 -0.00401 -0.00418 1.98361 A10 2.07722 -0.00076 0.00000 0.00081 0.00075 2.07797 A11 1.98469 -0.00010 0.00000 -0.00087 -0.00092 1.98376 A12 2.06940 0.00079 0.00000 0.00828 0.00824 2.07765 A13 2.06072 -0.00007 0.00000 0.00496 0.00495 2.06568 A14 2.10589 -0.00007 0.00000 -0.00995 -0.00991 2.09598 A15 2.05975 0.00016 0.00000 0.00671 0.00669 2.06644 A16 2.07999 -0.00034 0.00000 -0.00475 -0.00498 2.07500 A17 2.07927 -0.00003 0.00000 -0.01142 -0.01159 2.06767 A18 1.98597 0.00020 0.00000 -0.00170 -0.00193 1.98404 D1 0.32121 -0.00006 0.00000 0.00960 0.00942 0.33063 D2 2.85759 0.00108 0.00000 0.04361 0.04363 2.90122 D3 3.11155 -0.00042 0.00000 -0.00560 -0.00569 3.10587 D4 -0.63525 0.00072 0.00000 0.02840 0.02852 -0.60673 D5 -0.29407 -0.00010 0.00000 -0.04472 -0.04476 -0.33884 D6 -2.86455 0.00003 0.00000 -0.01243 -0.01256 -2.87711 D7 -3.08555 0.00054 0.00000 -0.02653 -0.02652 -3.11207 D8 0.62716 0.00068 0.00000 0.00576 0.00569 0.63285 D9 0.32946 0.00005 0.00000 -0.00675 -0.00675 0.32271 D10 3.10835 0.00014 0.00000 0.00002 0.00004 3.10839 D11 2.87164 -0.00011 0.00000 0.00759 0.00756 2.87920 D12 -0.63266 -0.00002 0.00000 0.01436 0.01435 -0.61830 D13 -3.08636 0.00002 0.00000 -0.02065 -0.02065 -3.10700 D14 0.62869 0.00025 0.00000 0.01370 0.01361 0.64230 D15 -0.30727 0.00006 0.00000 -0.01424 -0.01421 -0.32148 D16 -2.87540 0.00029 0.00000 0.02011 0.02005 -2.85536 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.068089 0.001800 NO RMS Displacement 0.016984 0.001200 NO Predicted change in Energy=-1.044681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045589 -0.309876 0.112044 2 1 0 -0.102107 -0.552206 1.157156 3 6 0 1.180090 0.099649 -0.394150 4 1 0 2.081607 -0.119952 0.152459 5 1 0 1.321055 0.131627 -1.458665 6 6 0 -1.222919 0.003024 -0.560511 7 1 0 -2.164242 -0.300688 -0.135983 8 1 0 -1.214465 0.002698 -1.635143 9 1 0 2.013308 2.399535 -0.556086 10 6 0 1.070827 2.089084 -0.139947 11 6 0 -0.099749 2.406062 -0.812815 12 1 0 1.062993 2.057900 0.933693 13 1 0 -0.034666 2.675129 -1.852367 14 6 0 -1.326857 1.981441 -0.315131 15 1 0 -2.220578 2.210644 -0.869897 16 1 0 -1.471108 1.968957 0.749162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074326 0.000000 3 C 1.387888 2.115536 0.000000 4 H 2.136041 2.442307 1.076912 0.000000 5 H 2.128326 3.055411 1.074284 1.799292 0.000000 6 C 1.391525 2.124825 2.410698 3.382801 2.700930 7 H 2.133141 2.447013 3.378088 4.259472 3.752823 8 H 2.125238 3.056501 2.698769 3.751620 2.544922 9 H 3.467905 4.015340 2.451520 2.618113 2.537177 10 C 2.657987 3.167753 2.008584 2.446838 2.373451 11 C 2.869602 3.554173 2.670732 3.474308 2.758416 12 H 2.740515 2.867062 2.368887 2.528030 3.082288 13 H 3.573414 4.413329 3.199238 4.038616 2.909017 14 C 2.659748 3.176006 3.135629 4.031392 3.426502 15 H 3.470995 4.028673 4.030779 4.998569 4.148750 16 H 2.762445 2.897738 3.439524 4.164298 4.005803 6 7 8 9 10 6 C 0.000000 7 H 1.076361 0.000000 8 H 1.074666 1.800445 0.000000 9 H 4.026965 4.991955 4.162657 0.000000 10 C 3.128864 4.022026 3.436739 1.076022 0.000000 11 C 2.664537 3.470840 2.773982 2.128606 1.386894 12 H 3.417682 4.137896 4.001198 1.799794 1.074121 13 H 3.197027 4.041851 2.929335 2.439363 2.120836 14 C 1.996283 2.437503 2.381279 3.374843 2.406484 15 H 2.442259 2.616981 2.544188 4.249700 3.373566 16 H 2.375233 2.532826 3.101121 3.745694 2.695622 11 12 13 14 15 11 C 0.000000 12 H 2.126847 0.000000 13 H 1.075779 3.057443 0.000000 14 C 1.390607 2.697553 2.124631 0.000000 15 H 2.130578 3.749414 2.441149 1.076586 0.000000 16 H 2.124020 2.542367 3.054505 1.074097 1.800408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404485 0.053139 0.278075 2 1 0 -1.782926 0.060954 1.283509 3 6 0 -1.019695 -1.166350 -0.261385 4 1 0 -1.377057 -2.080548 0.181644 5 1 0 -0.852544 -1.239574 -1.320056 6 6 0 -0.917648 1.242182 -0.256255 7 1 0 -1.207394 2.175523 0.194826 8 1 0 -0.771390 1.304053 -1.319123 9 1 0 1.213968 -2.173546 -0.182297 10 6 0 0.918799 -1.237949 0.259695 11 6 0 1.409216 -0.055938 -0.274922 12 1 0 0.741502 -1.297781 1.317392 13 1 0 1.812686 -0.074834 -1.271995 14 6 0 1.010783 1.166770 0.254250 15 1 0 1.378180 2.072958 -0.196169 16 1 0 0.863159 1.241673 1.315514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017345 4.0795203 2.4918704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3618178132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619197018 A.U. after 14 cycles Convg = 0.2220D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002435085 -0.001003604 -0.000802497 2 1 -0.000726432 -0.001066972 0.000903610 3 6 0.000256564 -0.001922818 -0.001613470 4 1 -0.001218359 0.000023253 0.000495455 5 1 -0.000342608 -0.001331741 -0.000060376 6 6 -0.000678088 0.001173549 -0.000485048 7 1 0.000354283 -0.000125275 0.000178142 8 1 -0.000225013 -0.000293537 0.000079096 9 1 0.000146689 -0.000389330 -0.000256002 10 6 0.001243387 0.003787619 0.001203082 11 6 0.001357969 0.000731392 -0.000268498 12 1 -0.000229451 0.001186728 0.000027411 13 1 -0.000026414 -0.000078942 0.000044640 14 6 -0.002091687 -0.000908908 0.000105215 15 1 0.000179340 -0.000024039 0.000177278 16 1 -0.000435265 0.000242624 0.000271962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787619 RMS 0.001015933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002712305 RMS 0.000728387 Search for a saddle point. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 Eigenvalues --- -0.05407 0.00855 0.01276 0.01479 0.01667 Eigenvalues --- 0.01823 0.02048 0.02203 0.02310 0.02528 Eigenvalues --- 0.02885 0.03776 0.04132 0.05036 0.05837 Eigenvalues --- 0.06805 0.08801 0.09014 0.10155 0.10809 Eigenvalues --- 0.10945 0.11472 0.12005 0.14152 0.14490 Eigenvalues --- 0.16252 0.17126 0.21767 0.31923 0.35537 Eigenvalues --- 0.35896 0.37051 0.38154 0.39146 0.39296 Eigenvalues --- 0.39422 0.39790 0.40395 0.41445 0.43520 Eigenvalues --- 0.45163 0.517641000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00630 0.11797 -0.14613 -0.09300 0.06269 R6 R7 R8 R9 R10 1 0.00344 0.14398 -0.07299 -0.04124 0.01056 R11 R12 R13 R14 R15 1 0.00582 -0.15334 -0.39519 -0.07662 -0.15160 R16 R17 R18 R19 R20 1 -0.01671 -0.00863 0.13711 0.40009 0.19034 R21 R22 R23 R24 R25 1 0.14137 0.16864 -0.09492 0.13890 0.01043 R26 R27 R28 R29 R30 1 0.12114 0.00314 -0.00121 -0.14130 -0.01644 R31 A1 A2 A3 A4 1 -0.00915 -0.03522 0.03767 -0.00253 -0.03136 A5 A6 A7 A8 A9 1 -0.05741 -0.03257 0.07215 0.06890 0.02343 A10 A11 A12 A13 A14 1 -0.04190 -0.02409 -0.08372 -0.01372 -0.00952 A15 A16 A17 A18 D1 1 0.02296 0.05238 0.08029 0.02850 0.17488 D2 D3 D4 D5 D6 1 -0.06789 0.18241 -0.06037 0.18796 -0.11013 D7 D8 D9 D10 D11 1 0.19546 -0.10262 0.18470 0.18851 -0.09923 D12 D13 D14 D15 D16 1 -0.09542 0.19239 -0.09848 0.18883 -0.10204 RFO step: Lambda0=8.693478280D-05 Lambda=-3.39606374D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01247401 RMS(Int)= 0.00007999 Iteration 2 RMS(Cart)= 0.00007851 RMS(Int)= 0.00002896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 0.00137 0.00000 0.00321 0.00319 2.03338 R2 2.62273 -0.00084 0.00000 0.00385 0.00382 2.62654 R3 2.62960 0.00019 0.00000 -0.00387 -0.00389 2.62571 R4 5.02287 0.00009 0.00000 0.03407 0.03410 5.05697 R5 5.42276 -0.00040 0.00000 0.01754 0.01754 5.44030 R6 5.17882 0.00126 0.00000 0.07019 0.07017 5.24900 R7 5.02620 0.00042 0.00000 0.03236 0.03238 5.05857 R8 5.22026 0.00126 0.00000 0.02733 0.02733 5.24760 R9 5.98619 -0.00035 0.00000 0.05290 0.05293 6.03911 R10 2.03507 -0.00087 0.00000 -0.00116 -0.00117 2.03389 R11 2.03010 -0.00002 0.00000 0.00008 0.00008 2.03018 R12 4.63270 0.00045 0.00000 0.00687 0.00682 4.63952 R13 3.79567 0.00271 0.00000 0.02252 0.02252 3.81820 R14 5.04695 -0.00029 0.00000 0.01023 0.01022 5.05717 R15 4.62385 0.00017 0.00000 0.01311 0.01314 4.63699 R16 2.03403 0.00011 0.00000 -0.00047 -0.00046 2.03357 R17 2.03082 -0.00028 0.00000 -0.00052 -0.00053 2.03029 R18 5.03525 0.00021 0.00000 0.02638 0.02637 5.06162 R19 3.77243 -0.00036 0.00000 0.04818 0.04815 3.82058 R20 4.61520 -0.00030 0.00000 0.03087 0.03086 4.64607 R21 4.48854 -0.00021 0.00000 0.03364 0.03365 4.52219 R22 4.60621 -0.00054 0.00000 0.04213 0.04211 4.64833 R23 5.24207 0.00105 0.00000 0.01326 0.01331 5.25538 R24 4.49996 -0.00019 0.00000 0.02675 0.02674 4.52671 R25 2.03339 -0.00015 0.00000 -0.00004 0.00000 2.03338 R26 2.62085 0.00066 0.00000 0.00445 0.00448 2.62532 R27 2.02979 -0.00035 0.00000 0.00025 0.00025 2.03005 R28 2.03293 -0.00006 0.00000 0.00027 0.00027 2.03319 R29 2.62787 0.00169 0.00000 -0.00285 -0.00287 2.62500 R30 2.03445 -0.00007 0.00000 -0.00067 -0.00067 2.03378 R31 2.02975 0.00008 0.00000 0.00015 0.00015 2.02990 A1 2.05762 0.00145 0.00000 0.00522 0.00520 2.06282 A2 2.06734 -0.00067 0.00000 -0.00451 -0.00454 2.06281 A3 2.09967 -0.00062 0.00000 0.00302 0.00300 2.10267 A4 2.08748 -0.00107 0.00000 -0.00939 -0.00942 2.07806 A5 2.07838 -0.00066 0.00000 -0.00276 -0.00280 2.07558 A6 1.98142 0.00102 0.00000 0.00498 0.00493 1.98635 A7 2.07813 -0.00071 0.00000 -0.00017 -0.00019 2.07794 A8 2.06756 0.00016 0.00000 0.00610 0.00606 2.07362 A9 1.98361 0.00039 0.00000 0.00176 0.00174 1.98535 A10 2.07797 0.00077 0.00000 -0.00240 -0.00243 2.07554 A11 1.98376 0.00051 0.00000 0.00359 0.00358 1.98735 A12 2.07765 -0.00107 0.00000 -0.00188 -0.00187 2.07577 A13 2.06568 0.00025 0.00000 -0.00309 -0.00310 2.06258 A14 2.09598 -0.00016 0.00000 0.00692 0.00693 2.10291 A15 2.06644 -0.00009 0.00000 -0.00357 -0.00357 2.06286 A16 2.07500 -0.00003 0.00000 0.00322 0.00315 2.07815 A17 2.06767 0.00011 0.00000 0.00639 0.00632 2.07400 A18 1.98404 0.00008 0.00000 0.00194 0.00185 1.98590 D1 0.33063 -0.00039 0.00000 -0.01533 -0.01538 0.31526 D2 2.90122 -0.00143 0.00000 -0.02748 -0.02749 2.87373 D3 3.10587 -0.00003 0.00000 -0.00508 -0.00509 3.10078 D4 -0.60673 -0.00107 0.00000 -0.01723 -0.01720 -0.62393 D5 -0.33884 -0.00009 0.00000 0.01945 0.01943 -0.31941 D6 -2.87711 0.00005 0.00000 0.00526 0.00520 -2.87191 D7 -3.11207 -0.00089 0.00000 0.00712 0.00713 -3.10494 D8 0.63285 -0.00074 0.00000 -0.00707 -0.00709 0.62575 D9 0.32271 -0.00060 0.00000 -0.00826 -0.00823 0.31448 D10 3.10839 -0.00061 0.00000 -0.00823 -0.00818 3.10020 D11 2.87920 -0.00003 0.00000 -0.00837 -0.00839 2.87081 D12 -0.61830 -0.00004 0.00000 -0.00834 -0.00834 -0.62665 D13 -3.10700 -0.00029 0.00000 0.00382 0.00382 -3.10318 D14 0.64230 -0.00059 0.00000 -0.01699 -0.01703 0.62527 D15 -0.32148 -0.00023 0.00000 0.00394 0.00397 -0.31751 D16 -2.85536 -0.00054 0.00000 -0.01687 -0.01689 -2.87224 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.053100 0.001800 NO RMS Displacement 0.012486 0.001200 NO Predicted change in Energy=-1.298227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046152 -0.317518 0.107226 2 1 0 -0.107938 -0.574931 1.150170 3 6 0 1.181355 0.098445 -0.394814 4 1 0 2.075622 -0.120806 0.162516 5 1 0 1.327556 0.118750 -1.458950 6 6 0 -1.223122 -0.008186 -0.563347 7 1 0 -2.163118 -0.312110 -0.136651 8 1 0 -1.219175 0.003565 -1.637659 9 1 0 2.015268 2.401228 -0.566369 10 6 0 1.075512 2.099722 -0.137684 11 6 0 -0.100023 2.410989 -0.809458 12 1 0 1.072233 2.085999 0.936479 13 1 0 -0.036128 2.670653 -1.851617 14 6 0 -1.327998 1.995006 -0.310857 15 1 0 -2.221300 2.217885 -0.868180 16 1 0 -1.474992 1.974338 0.753012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 C 1.389907 2.121953 0.000000 4 H 2.131590 2.439185 1.076291 0.000000 5 H 2.128452 3.057669 1.074324 1.801706 0.000000 6 C 1.389465 2.121550 2.412734 3.379538 2.706322 7 H 2.130974 2.439006 3.379453 4.253589 3.757515 8 H 2.126900 3.056386 2.704850 3.756566 2.555590 9 H 3.477752 4.038816 2.455128 2.625941 2.545458 10 C 2.676034 3.195761 2.020502 2.453790 2.394477 11 C 2.878882 3.571543 2.676139 3.476802 2.777442 12 H 2.777650 2.918735 2.394707 2.544758 3.110199 13 H 3.573000 4.421503 3.196997 4.038373 2.919936 14 C 2.676881 3.198082 3.146562 4.035514 3.448250 15 H 3.480080 4.042259 4.036603 4.999535 4.165304 16 H 2.776909 2.919819 3.448573 4.164753 4.023712 6 7 8 9 10 6 C 0.000000 7 H 1.076119 0.000000 8 H 1.074384 1.801029 0.000000 9 H 4.036392 5.000578 4.166303 0.000000 10 C 3.147726 4.038027 3.450998 1.076020 0.000000 11 C 2.678494 3.481996 2.781027 2.129236 1.389262 12 H 3.450180 4.167737 4.026571 1.802009 1.074256 13 H 3.200745 4.045005 2.925532 2.435709 2.121148 14 C 2.021764 2.459789 2.395431 3.377534 2.412015 15 H 2.458592 2.634274 2.549426 4.251261 3.378839 16 H 2.393039 2.548110 3.108810 3.755651 2.704464 11 12 13 14 15 11 C 0.000000 12 H 2.127933 0.000000 13 H 1.075920 3.056757 0.000000 14 C 1.389089 2.706518 2.121171 0.000000 15 H 2.130857 3.757865 2.438673 1.076230 0.000000 16 H 2.126620 2.556263 3.056022 1.074174 1.801264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411935 -0.012102 0.278975 2 1 0 -1.799946 -0.016495 1.282587 3 6 0 -0.966443 -1.214187 -0.258027 4 1 0 -1.278620 -2.137962 0.197590 5 1 0 -0.812923 -1.284063 -1.319027 6 6 0 -0.988591 1.198445 -0.255789 7 1 0 -1.320700 2.115419 0.199067 8 1 0 -0.838582 1.271398 -1.317145 9 1 0 1.317031 -2.114165 -0.199392 10 6 0 0.987057 -1.197658 0.257718 11 6 0 1.412437 0.011476 -0.278097 12 1 0 0.835094 -1.271198 1.318626 13 1 0 1.802523 0.013631 -1.280808 14 6 0 0.967380 1.214276 0.255536 15 1 0 1.283129 2.136960 -0.199686 16 1 0 0.813555 1.284974 1.316286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892225 4.0328607 2.4715566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7329799981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619317077 A.U. after 12 cycles Convg = 0.6388D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230839 0.000103732 -0.000216114 2 1 0.000054216 -0.000047827 -0.000143959 3 6 -0.000199926 0.000198820 0.000712710 4 1 -0.000264253 -0.000236937 -0.000115442 5 1 -0.000115788 0.000048328 0.000065692 6 6 0.000307289 -0.000287283 -0.000072746 7 1 0.000120176 0.000182055 0.000141830 8 1 0.000003094 0.000235639 0.000058496 9 1 0.000055796 0.000115271 0.000186309 10 6 0.000183210 -0.000069090 -0.000554046 11 6 -0.000199130 -0.000116845 -0.000146887 12 1 -0.000024647 -0.000132643 -0.000046105 13 1 0.000003809 0.000030533 0.000060871 14 6 -0.000329194 0.000099344 -0.000004863 15 1 0.000209362 -0.000048542 -0.000000635 16 1 -0.000034853 -0.000074555 0.000074888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712710 RMS 0.000197143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000762056 RMS 0.000178422 Search for a saddle point. Step number 17 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.05670 0.00939 0.01170 0.01486 0.01817 Eigenvalues --- 0.01882 0.02079 0.02270 0.02416 0.02540 Eigenvalues --- 0.02896 0.03759 0.04087 0.05084 0.05837 Eigenvalues --- 0.06925 0.08864 0.09216 0.10349 0.10833 Eigenvalues --- 0.10966 0.11497 0.12101 0.14196 0.14537 Eigenvalues --- 0.16284 0.17220 0.22183 0.32059 0.35578 Eigenvalues --- 0.36037 0.37125 0.38217 0.39172 0.39299 Eigenvalues --- 0.39460 0.39794 0.40383 0.41586 0.44100 Eigenvalues --- 0.45212 0.518651000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00773 0.11420 -0.14695 -0.09539 0.05926 R6 R7 R8 R9 R10 1 0.00843 0.14620 -0.07665 -0.05294 0.00987 R11 R12 R13 R14 R15 1 0.00561 -0.14801 -0.38600 -0.06977 -0.14316 R16 R17 R18 R19 R20 1 -0.01708 -0.00821 0.14129 0.40731 0.20584 R21 R22 R23 R24 R25 1 0.14285 0.18298 -0.09394 0.14177 0.01059 R26 R27 R28 R29 R30 1 0.11973 0.00323 -0.00133 -0.14070 -0.01740 R31 A1 A2 A3 A4 1 -0.00909 -0.03834 0.03684 0.00206 -0.03521 A5 A6 A7 A8 A9 1 -0.05724 -0.03120 0.07030 0.06719 0.02277 A10 A11 A12 A13 A14 1 -0.04072 -0.02392 -0.08501 -0.01404 -0.00788 A15 A16 A17 A18 D1 1 0.02213 0.04983 0.07763 0.02714 0.17113 D2 D3 D4 D5 D6 1 -0.06735 0.18021 -0.05827 0.18155 -0.11795 D7 D8 D9 D10 D11 1 0.18747 -0.11204 0.17988 0.18505 -0.10242 D12 D13 D14 D15 D16 1 -0.09725 0.18677 -0.10520 0.18473 -0.10723 RFO step: Lambda0=1.144099105D-06 Lambda=-1.36157883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254219 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00031 0.00000 -0.00026 -0.00026 2.03312 R2 2.62654 -0.00076 0.00000 -0.00210 -0.00210 2.62445 R3 2.62571 -0.00022 0.00000 0.00019 0.00019 2.62590 R4 5.05697 0.00006 0.00000 0.00117 0.00117 5.05814 R5 5.44030 0.00005 0.00000 0.00032 0.00032 5.44062 R6 5.24900 -0.00020 0.00000 -0.00256 -0.00256 5.24643 R7 5.05857 0.00000 0.00000 -0.00126 -0.00126 5.05731 R8 5.24760 -0.00011 0.00000 -0.00260 -0.00261 5.24499 R9 6.03911 0.00029 0.00000 0.00688 0.00688 6.04600 R10 2.03389 -0.00030 0.00000 -0.00086 -0.00086 2.03303 R11 2.03018 -0.00008 0.00000 -0.00023 -0.00023 2.02995 R12 4.63952 0.00015 0.00000 0.00178 0.00177 4.64129 R13 3.81820 -0.00042 0.00000 -0.00117 -0.00116 3.81703 R14 5.05717 0.00013 0.00000 0.00079 0.00079 5.05796 R15 4.63699 0.00012 0.00000 0.00607 0.00607 4.64306 R16 2.03357 -0.00008 0.00000 -0.00002 -0.00002 2.03355 R17 2.03029 0.00006 0.00000 -0.00010 -0.00010 2.03019 R18 5.06162 -0.00008 0.00000 -0.00431 -0.00431 5.05731 R19 3.82058 0.00007 0.00000 -0.00447 -0.00447 3.81611 R20 4.64607 0.00011 0.00000 -0.00229 -0.00229 4.64377 R21 4.52219 0.00002 0.00000 -0.00374 -0.00374 4.51844 R22 4.64833 -0.00004 0.00000 -0.00516 -0.00515 4.64317 R23 5.25538 -0.00028 0.00000 -0.01010 -0.01010 5.24527 R24 4.52671 -0.00006 0.00000 -0.00783 -0.00783 4.51888 R25 2.03338 -0.00008 0.00000 0.00006 0.00006 2.03345 R26 2.62532 0.00006 0.00000 0.00003 0.00004 2.62536 R27 2.03005 0.00001 0.00000 -0.00016 -0.00016 2.02989 R28 2.03319 -0.00005 0.00000 -0.00011 -0.00011 2.03309 R29 2.62500 0.00019 0.00000 0.00146 0.00146 2.62645 R30 2.03378 -0.00025 0.00000 -0.00042 -0.00042 2.03336 R31 2.02990 0.00010 0.00000 0.00034 0.00034 2.03023 A1 2.06282 -0.00034 0.00000 0.00007 0.00007 2.06289 A2 2.06281 0.00005 0.00000 -0.00013 -0.00013 2.06267 A3 2.10267 0.00027 0.00000 0.00022 0.00022 2.10288 A4 2.07806 -0.00017 0.00000 -0.00157 -0.00157 2.07649 A5 2.07558 -0.00005 0.00000 -0.00134 -0.00135 2.07424 A6 1.98635 0.00013 0.00000 0.00050 0.00050 1.98684 A7 2.07794 -0.00019 0.00000 -0.00098 -0.00098 2.07695 A8 2.07362 0.00020 0.00000 0.00116 0.00116 2.07478 A9 1.98535 0.00003 0.00000 0.00071 0.00071 1.98606 A10 2.07554 0.00020 0.00000 0.00323 0.00323 2.07876 A11 1.98735 -0.00016 0.00000 -0.00129 -0.00129 1.98605 A12 2.07577 -0.00004 0.00000 -0.00179 -0.00179 2.07398 A13 2.06258 -0.00008 0.00000 0.00058 0.00057 2.06315 A14 2.10291 0.00011 0.00000 -0.00018 -0.00018 2.10273 A15 2.06286 -0.00003 0.00000 0.00013 0.00013 2.06300 A16 2.07815 -0.00012 0.00000 -0.00110 -0.00110 2.07705 A17 2.07400 0.00016 0.00000 0.00096 0.00096 2.07495 A18 1.98590 0.00001 0.00000 -0.00008 -0.00009 1.98581 D1 0.31526 0.00019 0.00000 0.00143 0.00143 0.31669 D2 2.87373 0.00008 0.00000 -0.00286 -0.00286 2.87087 D3 3.10078 0.00012 0.00000 0.00190 0.00190 3.10268 D4 -0.62393 0.00001 0.00000 -0.00239 -0.00239 -0.62632 D5 -0.31941 0.00009 0.00000 0.00149 0.00149 -0.31792 D6 -2.87191 0.00001 0.00000 -0.00036 -0.00036 -2.87227 D7 -3.10494 0.00024 0.00000 0.00098 0.00098 -3.10395 D8 0.62575 0.00015 0.00000 -0.00087 -0.00086 0.62489 D9 0.31448 0.00004 0.00000 -0.00005 -0.00005 0.31443 D10 3.10020 0.00002 0.00000 0.00164 0.00164 3.10185 D11 2.87081 -0.00001 0.00000 -0.00020 -0.00020 2.87061 D12 -0.62665 -0.00002 0.00000 0.00149 0.00149 -0.62516 D13 -3.10318 0.00014 0.00000 -0.00130 -0.00130 -3.10448 D14 0.62527 0.00004 0.00000 -0.00086 -0.00086 0.62442 D15 -0.31751 0.00011 0.00000 0.00048 0.00048 -0.31703 D16 -2.87224 0.00002 0.00000 0.00092 0.00092 -2.87132 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.008590 0.001800 NO RMS Displacement 0.002542 0.001200 NO Predicted change in Energy=-6.239273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045550 -0.317502 0.107281 2 1 0 -0.108455 -0.577311 1.149422 3 6 0 1.181586 0.098864 -0.392254 4 1 0 2.074075 -0.123851 0.165671 5 1 0 1.328300 0.118585 -1.456207 6 6 0 -1.221995 -0.006784 -0.563781 7 1 0 -2.161915 -0.311088 -0.137218 8 1 0 -1.218108 0.008110 -1.638003 9 1 0 2.016503 2.402022 -0.567283 10 6 0 1.075852 2.100232 -0.140681 11 6 0 -0.100758 2.410614 -0.811019 12 1 0 1.071796 2.086014 0.933387 13 1 0 -0.038820 2.671542 -1.852923 14 6 0 -1.328412 1.993800 -0.310176 15 1 0 -2.221957 2.217451 -0.866374 16 1 0 -1.474541 1.972331 0.753975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.388798 2.120892 0.000000 4 H 2.129254 2.436561 1.075835 0.000000 5 H 2.126530 3.055788 1.074202 1.801512 0.000000 6 C 1.389566 2.121447 2.412009 3.377853 2.704838 7 H 2.130451 2.437830 3.378181 4.250931 3.755790 8 H 2.127658 3.056760 2.705301 3.756211 2.555278 9 H 3.478924 4.042146 2.456066 2.630698 2.545171 10 C 2.676652 3.199404 2.019887 2.457000 2.391917 11 C 2.879052 3.573665 2.676558 3.479561 2.777027 12 H 2.776294 2.921124 2.391265 2.545085 3.105919 13 H 3.574469 4.424247 3.200253 4.043918 2.923011 14 C 2.676214 3.198332 3.146047 4.035814 3.447889 15 H 3.480049 4.042402 4.036992 5.000271 4.166229 16 H 2.775530 2.919459 3.446554 4.163263 4.022089 6 7 8 9 10 6 C 0.000000 7 H 1.076107 0.000000 8 H 1.074332 1.801393 0.000000 9 H 4.036116 5.000510 4.164128 0.000000 10 C 3.146209 4.037030 3.446911 1.076054 0.000000 11 C 2.676212 3.479948 2.775680 2.131262 1.389281 12 H 3.447143 4.165235 4.021615 1.801206 1.074170 13 H 3.199253 4.043174 2.920749 2.439234 2.121476 14 C 2.019400 2.457061 2.391287 3.379528 2.412580 15 H 2.457378 2.632258 2.546431 4.253006 3.378744 16 H 2.391058 2.545724 3.105718 3.757359 2.705785 11 12 13 14 15 11 C 0.000000 12 H 2.126782 0.000000 13 H 1.075864 3.056114 0.000000 14 C 1.389860 2.704802 2.121897 0.000000 15 H 2.130694 3.755692 2.438352 1.076010 0.000000 16 H 2.128045 2.555180 3.057140 1.074353 1.801179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412442 0.000811 0.277438 2 1 0 -1.803933 0.001485 1.279560 3 6 0 -0.977610 -1.205325 -0.256337 4 1 0 -1.302526 -2.124167 0.199272 5 1 0 -0.824080 -1.277272 -1.317073 6 6 0 -0.975581 1.206682 -0.257277 7 1 0 -1.299911 2.126763 0.196892 8 1 0 -0.820484 1.278004 -1.317960 9 1 0 1.297958 -2.127649 -0.198276 10 6 0 0.976140 -1.206955 0.256307 11 6 0 1.412578 -0.000955 -0.277722 12 1 0 0.821739 -1.278128 1.316937 13 1 0 1.805182 -0.000733 -1.279394 14 6 0 0.977149 1.205624 0.257327 15 1 0 1.302804 2.125354 -0.196374 16 1 0 0.821842 1.277051 1.317993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909059 4.0351170 2.4722045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7737667640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321132 A.U. after 11 cycles Convg = 0.5136D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390211 0.000047873 0.000093647 2 1 -0.000015971 -0.000047420 -0.000027990 3 6 0.000154026 -0.000264060 -0.000191187 4 1 0.000152431 0.000053722 0.000024791 5 1 0.000067828 0.000056030 -0.000021039 6 6 -0.000087338 0.000057733 -0.000051300 7 1 0.000061488 0.000066320 0.000001910 8 1 0.000035203 -0.000090852 0.000058226 9 1 -0.000144235 0.000079012 -0.000090706 10 6 -0.000118018 0.000088059 0.000085493 11 6 -0.000088348 -0.000022522 0.000162672 12 1 0.000029854 -0.000008133 0.000067645 13 1 -0.000027958 -0.000025044 0.000016283 14 6 0.000262784 -0.000040535 0.000002504 15 1 0.000031840 -0.000057118 -0.000065726 16 1 0.000076626 0.000106935 -0.000065221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390211 RMS 0.000109288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000387922 RMS 0.000097376 Search for a saddle point. Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.05555 0.00606 0.01094 0.01475 0.01819 Eigenvalues --- 0.01867 0.02069 0.02269 0.02311 0.02584 Eigenvalues --- 0.02900 0.03843 0.04206 0.05128 0.05942 Eigenvalues --- 0.07022 0.08926 0.09368 0.10818 0.10869 Eigenvalues --- 0.10970 0.11516 0.12470 0.14202 0.14602 Eigenvalues --- 0.16294 0.17302 0.22443 0.32337 0.35605 Eigenvalues --- 0.36322 0.37415 0.38243 0.39167 0.39305 Eigenvalues --- 0.39466 0.39798 0.40374 0.41708 0.45090 Eigenvalues --- 0.45638 0.519471000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00633 0.10956 -0.14329 -0.10329 0.05208 R6 R7 R8 R9 R10 1 0.01301 0.14474 -0.06536 -0.07972 0.00995 R11 R12 R13 R14 R15 1 0.00582 -0.15860 -0.38165 -0.07769 -0.15711 R16 R17 R18 R19 R20 1 -0.01530 -0.00593 0.14801 0.40893 0.20701 R21 R22 R23 R24 R25 1 0.14964 0.19028 -0.06359 0.16075 0.01279 R26 R27 R28 R29 R30 1 0.11992 0.00263 -0.00062 -0.13378 -0.01601 R31 A1 A2 A3 A4 1 -0.00690 -0.03756 0.03483 0.00219 -0.03817 A5 A6 A7 A8 A9 1 -0.05613 -0.02901 0.07094 0.06548 0.01789 A10 A11 A12 A13 A14 1 -0.03466 -0.02536 -0.08920 -0.01316 -0.00930 A15 A16 A17 A18 D1 1 0.02116 0.05307 0.07885 0.02145 0.17072 D2 D3 D4 D5 D6 1 -0.06397 0.17593 -0.05875 0.17266 -0.11537 D7 D8 D9 D10 D11 1 0.18186 -0.10618 0.18047 0.18068 -0.10195 D12 D13 D14 D15 D16 1 -0.10174 0.18459 -0.10297 0.17799 -0.10957 RFO step: Lambda0=9.225443451D-08 Lambda=-3.74426545D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143168 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00002 0.00000 -0.00002 -0.00002 2.03310 R2 2.62445 0.00039 0.00000 0.00175 0.00175 2.62620 R3 2.62590 -0.00006 0.00000 -0.00048 -0.00048 2.62542 R4 5.05814 0.00000 0.00000 0.00077 0.00077 5.05891 R5 5.44062 -0.00003 0.00000 -0.00033 -0.00033 5.44029 R6 5.24643 0.00006 0.00000 0.00338 0.00338 5.24982 R7 5.05731 -0.00005 0.00000 0.00082 0.00082 5.05813 R8 5.24499 0.00001 0.00000 0.00159 0.00159 5.24659 R9 6.04600 -0.00006 0.00000 0.00361 0.00361 6.04960 R10 2.03303 0.00010 0.00000 0.00042 0.00042 2.03346 R11 2.02995 0.00003 0.00000 0.00011 0.00011 2.03006 R12 4.64129 0.00002 0.00000 0.00303 0.00303 4.64433 R13 3.81703 0.00014 0.00000 0.00122 0.00122 3.81825 R14 5.05796 0.00002 0.00000 0.00095 0.00095 5.05891 R15 4.64306 0.00005 0.00000 0.00302 0.00302 4.64607 R16 2.03355 -0.00007 0.00000 -0.00026 -0.00026 2.03329 R17 2.03019 -0.00007 0.00000 -0.00030 -0.00030 2.02989 R18 5.05731 -0.00004 0.00000 -0.00046 -0.00046 5.05685 R19 3.81611 0.00001 0.00000 0.00159 0.00159 3.81770 R20 4.64377 -0.00007 0.00000 -0.00072 -0.00072 4.64305 R21 4.51844 0.00002 0.00000 0.00280 0.00280 4.52124 R22 4.64317 -0.00001 0.00000 -0.00097 -0.00097 4.64221 R23 5.24527 0.00005 0.00000 -0.00354 -0.00355 5.24173 R24 4.51888 0.00000 0.00000 -0.00132 -0.00132 4.51756 R25 2.03345 -0.00008 0.00000 -0.00035 -0.00035 2.03310 R26 2.62536 -0.00017 0.00000 -0.00007 -0.00007 2.62529 R27 2.02989 0.00005 0.00000 0.00030 0.00030 2.03019 R28 2.03309 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R29 2.62645 -0.00038 0.00000 -0.00172 -0.00172 2.62474 R30 2.03336 0.00004 0.00000 -0.00006 -0.00006 2.03330 R31 2.03023 -0.00009 0.00000 -0.00045 -0.00045 2.02978 A1 2.06289 0.00007 0.00000 0.00038 0.00038 2.06326 A2 2.06267 -0.00001 0.00000 0.00034 0.00034 2.06301 A3 2.10288 -0.00006 0.00000 0.00009 0.00009 2.10298 A4 2.07649 0.00013 0.00000 0.00092 0.00092 2.07741 A5 2.07424 0.00007 0.00000 0.00010 0.00010 2.07433 A6 1.98684 -0.00010 0.00000 -0.00085 -0.00085 1.98599 A7 2.07695 0.00003 0.00000 0.00092 0.00092 2.07787 A8 2.07478 -0.00009 0.00000 -0.00012 -0.00012 2.07466 A9 1.98606 0.00005 0.00000 0.00084 0.00084 1.98690 A10 2.07876 -0.00025 0.00000 -0.00293 -0.00293 2.07583 A11 1.98605 0.00010 0.00000 0.00065 0.00065 1.98671 A12 2.07398 0.00013 0.00000 0.00130 0.00130 2.07528 A13 2.06315 0.00001 0.00000 -0.00065 -0.00065 2.06250 A14 2.10273 0.00000 0.00000 0.00059 0.00059 2.10332 A15 2.06300 -0.00002 0.00000 0.00002 0.00002 2.06301 A16 2.07705 -0.00003 0.00000 0.00021 0.00021 2.07726 A17 2.07495 -0.00011 0.00000 -0.00096 -0.00096 2.07399 A18 1.98581 0.00009 0.00000 0.00116 0.00116 1.98697 D1 0.31669 -0.00010 0.00000 -0.00133 -0.00133 0.31536 D2 2.87087 0.00004 0.00000 -0.00130 -0.00130 2.86957 D3 3.10268 -0.00009 0.00000 0.00128 0.00128 3.10395 D4 -0.62632 0.00006 0.00000 0.00131 0.00131 -0.62502 D5 -0.31792 0.00005 0.00000 0.00367 0.00367 -0.31425 D6 -2.87227 0.00005 0.00000 0.00039 0.00039 -2.87188 D7 -3.10395 0.00001 0.00000 0.00105 0.00106 -3.10290 D8 0.62489 0.00002 0.00000 -0.00223 -0.00223 0.62266 D9 0.31443 0.00005 0.00000 0.00135 0.00135 0.31578 D10 3.10185 0.00003 0.00000 0.00120 0.00120 3.10305 D11 2.87061 0.00004 0.00000 -0.00024 -0.00024 2.87037 D12 -0.62516 0.00002 0.00000 -0.00039 -0.00039 -0.62555 D13 -3.10448 0.00001 0.00000 0.00121 0.00121 -3.10328 D14 0.62442 0.00007 0.00000 0.00008 0.00008 0.62450 D15 -0.31703 0.00000 0.00000 0.00093 0.00093 -0.31611 D16 -2.87132 0.00006 0.00000 -0.00020 -0.00020 -2.87152 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.004498 0.001800 NO RMS Displacement 0.001432 0.001200 NO Predicted change in Energy=-1.825949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046109 -0.317844 0.107662 2 1 0 -0.109258 -0.579691 1.149268 3 6 0 1.182115 0.098337 -0.391930 4 1 0 2.075204 -0.125015 0.165212 5 1 0 1.328901 0.118838 -1.455919 6 6 0 -1.222103 -0.007211 -0.563706 7 1 0 -2.162607 -0.309881 -0.137611 8 1 0 -1.217286 0.009286 -1.637740 9 1 0 2.014271 2.404056 -0.568915 10 6 0 1.075455 2.100282 -0.140149 11 6 0 -0.101247 2.410140 -0.810488 12 1 0 1.073012 2.086803 0.934092 13 1 0 -0.038811 2.670139 -1.852582 14 6 0 -1.328373 1.994232 -0.310122 15 1 0 -2.221666 2.216667 -0.867148 16 1 0 -1.473898 1.973892 0.753894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389724 2.121947 0.000000 4 H 2.130837 2.438640 1.076059 0.000000 5 H 2.127470 3.056672 1.074262 1.801249 0.000000 6 C 1.389313 2.121424 2.412657 3.378970 2.705468 7 H 2.130677 2.438257 3.379125 4.252637 3.756643 8 H 2.127227 3.056474 2.705013 3.756217 2.555020 9 H 3.480181 4.045277 2.457671 2.634171 2.545334 10 C 2.677060 3.201312 2.020533 2.458596 2.391987 11 C 2.878878 3.574884 2.677058 3.480796 2.777043 12 H 2.778084 2.924766 2.392538 2.547097 3.106528 13 H 3.573605 4.424642 3.199739 4.043939 2.921834 14 C 2.676647 3.200178 3.147008 4.037510 3.448341 15 H 3.479518 4.043244 4.037187 5.001233 4.165821 16 H 2.776374 2.922217 3.447466 4.165103 4.022459 6 7 8 9 10 6 C 0.000000 7 H 1.075971 0.000000 8 H 1.074172 1.801635 0.000000 9 H 4.035884 4.999779 4.161763 0.000000 10 C 3.146379 4.036575 3.445534 1.075869 0.000000 11 C 2.675969 3.478575 2.773804 2.129275 1.389242 12 H 3.449036 4.166758 4.021923 1.801567 1.074328 13 H 3.198372 4.041305 2.918064 2.435929 2.121026 14 C 2.020240 2.456550 2.390590 3.377603 2.412162 15 H 2.456997 2.630428 2.544626 4.250556 3.378325 16 H 2.392538 2.546511 3.105711 3.755288 2.704531 11 12 13 14 15 11 C 0.000000 12 H 2.127673 0.000000 13 H 1.075851 3.056466 0.000000 14 C 1.388951 2.706158 2.121085 0.000000 15 H 2.129981 3.757158 2.437534 1.075978 0.000000 16 H 2.126447 2.555773 3.055806 1.074114 1.801631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412609 -0.005435 0.277770 2 1 0 1.805930 -0.007595 1.279164 3 6 0 0.981632 1.203029 -0.256276 4 1 0 1.309776 2.121439 0.198418 5 1 0 0.827655 1.275482 -1.316974 6 6 0 0.972291 -1.209609 -0.257276 7 1 0 1.292138 -2.131161 0.196766 8 1 0 0.815568 -1.279510 -1.317652 9 1 0 -1.294092 2.129338 -0.199905 10 6 0 -0.972738 1.209603 0.256509 11 6 0 -1.412180 0.004759 -0.277566 12 1 0 -0.818888 1.282028 1.317294 13 1 0 -1.803762 0.006087 -1.279623 14 6 0 -0.981330 -1.202544 0.257198 15 1 0 -1.308559 -2.121192 -0.197483 16 1 0 -0.827462 -1.273730 1.317848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906852 4.0338916 2.4717038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608715794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321269 A.U. after 13 cycles Convg = 0.9166D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149801 -0.000042796 -0.000167782 2 1 0.000023693 0.000056243 -0.000016799 3 6 -0.000310600 -0.000009361 0.000023452 4 1 -0.000080124 0.000072171 0.000052916 5 1 -0.000016569 -0.000005053 0.000003709 6 6 0.000150857 0.000074168 0.000049050 7 1 0.000036754 -0.000064235 0.000016404 8 1 -0.000034097 -0.000131753 -0.000034818 9 1 0.000154250 -0.000038397 0.000035780 10 6 0.000075995 -0.000058924 0.000062320 11 6 0.000082518 0.000084075 -0.000103769 12 1 -0.000028964 0.000006294 -0.000074184 13 1 -0.000015333 0.000007921 -0.000006910 14 6 -0.000070741 0.000118131 0.000067660 15 1 -0.000014994 -0.000022808 0.000009184 16 1 -0.000102448 -0.000045677 0.000083788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310600 RMS 0.000084094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345788 RMS 0.000077635 Search for a saddle point. Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.05285 -0.00129 0.01250 0.01510 0.01831 Eigenvalues --- 0.01868 0.02115 0.02281 0.02499 0.02739 Eigenvalues --- 0.02979 0.03842 0.04219 0.05104 0.05938 Eigenvalues --- 0.07093 0.09025 0.09441 0.10870 0.10967 Eigenvalues --- 0.11319 0.11723 0.12945 0.14202 0.14664 Eigenvalues --- 0.16302 0.17356 0.22849 0.32373 0.35611 Eigenvalues --- 0.36714 0.37821 0.38318 0.39177 0.39332 Eigenvalues --- 0.39482 0.39802 0.40375 0.42172 0.45284 Eigenvalues --- 0.46634 0.519801000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00479 0.11353 -0.14515 -0.10698 0.04461 R6 R7 R8 R9 R10 1 0.01604 0.14319 -0.07222 -0.08698 0.01150 R11 R12 R13 R14 R15 1 0.00634 -0.16044 -0.37708 -0.08048 -0.16058 R16 R17 R18 R19 R20 1 -0.01636 -0.00815 0.14403 0.40982 0.20702 R21 R22 R23 R24 R25 1 0.14477 0.19443 -0.07511 0.15456 0.01221 R26 R27 R28 R29 R30 1 0.11967 0.00257 -0.00076 -0.13702 -0.01507 R31 A1 A2 A3 A4 1 -0.00819 -0.03472 0.03311 0.00175 -0.04075 A5 A6 A7 A8 A9 1 -0.05331 -0.02810 0.07046 0.06276 0.02106 A10 A11 A12 A13 A14 1 -0.03978 -0.02093 -0.08878 -0.01250 -0.00873 A15 A16 A17 A18 D1 1 0.02045 0.05447 0.07802 0.02356 0.16493 D2 D3 D4 D5 D6 1 -0.06761 0.17189 -0.06065 0.16972 -0.12122 D7 D8 D9 D10 D11 1 0.17616 -0.11477 0.17799 0.17968 -0.10214 D12 D13 D14 D15 D16 1 -0.10045 0.18273 -0.11074 0.17788 -0.11559 RFO step: Lambda0=2.463312852D-10 Lambda=-1.29371461D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.03390768 RMS(Int)= 0.00067685 Iteration 2 RMS(Cart)= 0.00069666 RMS(Int)= 0.00019736 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00019736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00201 -0.00178 2.03132 R2 2.62620 -0.00035 0.00000 0.00665 0.00681 2.63301 R3 2.62542 -0.00018 0.00000 0.01148 0.01166 2.63708 R4 5.05891 0.00002 0.00000 -0.07246 -0.07215 4.98676 R5 5.44029 0.00003 0.00000 -0.02164 -0.02159 5.41870 R6 5.24982 -0.00001 0.00000 -0.11344 -0.11364 5.13618 R7 5.05813 -0.00001 0.00000 -0.02762 -0.02766 5.03047 R8 5.24659 0.00003 0.00000 -0.01429 -0.01452 5.23207 R9 6.04960 -0.00004 0.00000 -0.16469 -0.16509 5.88451 R10 2.03346 0.00001 0.00000 -0.00116 -0.00131 2.03215 R11 2.03006 -0.00001 0.00000 0.00049 0.00049 2.03055 R12 4.64433 0.00002 0.00000 -0.06457 -0.06432 4.58001 R13 3.81825 0.00000 0.00000 -0.04269 -0.04273 3.77553 R14 5.05891 -0.00006 0.00000 -0.01463 -0.01489 5.04402 R15 4.64607 -0.00010 0.00000 -0.03618 -0.03593 4.61014 R16 2.03329 -0.00001 0.00000 0.00139 0.00126 2.03455 R17 2.02989 -0.00002 0.00000 0.00606 0.00620 2.03609 R18 5.05685 0.00003 0.00000 0.00673 0.00662 5.06346 R19 3.81770 0.00002 0.00000 -0.03684 -0.03664 3.78106 R20 4.64305 0.00002 0.00000 0.00479 0.00485 4.64790 R21 4.52124 -0.00001 0.00000 -0.03582 -0.03559 4.48565 R22 4.64221 0.00001 0.00000 -0.03872 -0.03850 4.60371 R23 5.24173 0.00005 0.00000 0.11782 0.11752 5.35925 R24 4.51756 0.00006 0.00000 0.03890 0.03881 4.55637 R25 2.03310 0.00010 0.00000 -0.00488 -0.00503 2.02807 R26 2.62529 0.00014 0.00000 -0.00698 -0.00685 2.61844 R27 2.03019 -0.00007 0.00000 0.00151 0.00156 2.03175 R28 2.03306 0.00001 0.00000 0.00005 0.00005 2.03312 R29 2.62474 0.00021 0.00000 0.00103 0.00127 2.62600 R30 2.03330 -0.00001 0.00000 0.00005 0.00002 2.03332 R31 2.02978 0.00009 0.00000 -0.00367 -0.00372 2.02606 A1 2.06326 -0.00001 0.00000 -0.01111 -0.01123 2.05203 A2 2.06301 0.00000 0.00000 -0.00355 -0.00396 2.05905 A3 2.10298 0.00000 0.00000 0.00059 0.00019 2.10316 A4 2.07741 -0.00010 0.00000 0.00996 0.01007 2.08749 A5 2.07433 0.00002 0.00000 -0.00985 -0.00986 2.06447 A6 1.98599 0.00006 0.00000 -0.00549 -0.00551 1.98048 A7 2.07787 -0.00009 0.00000 -0.00189 -0.00201 2.07587 A8 2.07466 0.00003 0.00000 -0.00185 -0.00204 2.07262 A9 1.98690 0.00002 0.00000 -0.01509 -0.01537 1.97153 A10 2.07583 0.00020 0.00000 -0.01316 -0.01308 2.06275 A11 1.98671 -0.00006 0.00000 0.00861 0.00853 1.99524 A12 2.07528 -0.00011 0.00000 0.01060 0.01060 2.08588 A13 2.06250 0.00004 0.00000 -0.00312 -0.00318 2.05932 A14 2.10332 -0.00004 0.00000 -0.00454 -0.00465 2.09868 A15 2.06301 0.00000 0.00000 0.00101 0.00089 2.06391 A16 2.07726 0.00000 0.00000 -0.00570 -0.00606 2.07120 A17 2.07399 0.00013 0.00000 -0.01650 -0.01670 2.05730 A18 1.98697 -0.00007 0.00000 -0.00167 -0.00215 1.98482 D1 0.31536 0.00001 0.00000 0.06410 0.06389 0.37925 D2 2.86957 0.00000 0.00000 0.05245 0.05243 2.92200 D3 3.10395 -0.00001 0.00000 0.01895 0.01880 3.12276 D4 -0.62502 -0.00003 0.00000 0.00730 0.00734 -0.61768 D5 -0.31425 -0.00006 0.00000 -0.04156 -0.04137 -0.35562 D6 -2.87188 0.00002 0.00000 -0.00197 -0.00176 -2.87364 D7 -3.10290 -0.00003 0.00000 0.00508 0.00533 -3.09757 D8 0.62266 0.00005 0.00000 0.04467 0.04494 0.66760 D9 0.31578 -0.00004 0.00000 0.00039 0.00028 0.31606 D10 3.10305 -0.00006 0.00000 -0.02028 -0.02056 3.08249 D11 2.87037 0.00002 0.00000 0.01425 0.01419 2.88456 D12 -0.62555 0.00000 0.00000 -0.00642 -0.00665 -0.63220 D13 -3.10328 0.00005 0.00000 -0.00021 0.00005 -3.10322 D14 0.62450 -0.00004 0.00000 0.04405 0.04407 0.66857 D15 -0.31611 0.00004 0.00000 -0.02171 -0.02165 -0.33776 D16 -2.87152 -0.00005 0.00000 0.02256 0.02236 -2.84916 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.132726 0.001800 NO RMS Displacement 0.033768 0.001200 NO Predicted change in Energy=-6.537608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037119 -0.304301 0.108664 2 1 0 -0.088897 -0.509456 1.162562 3 6 0 1.188866 0.109150 -0.408421 4 1 0 2.094123 -0.115540 0.126779 5 1 0 1.313939 0.119541 -1.475586 6 6 0 -1.225109 -0.003369 -0.558786 7 1 0 -2.160792 -0.299330 -0.116003 8 1 0 -1.238780 -0.041973 -1.635462 9 1 0 2.002984 2.387959 -0.543519 10 6 0 1.064952 2.082405 -0.121014 11 6 0 -0.097253 2.415362 -0.798033 12 1 0 1.057352 2.035847 0.953104 13 1 0 -0.016319 2.690945 -1.834866 14 6 0 -1.330463 1.981229 -0.327112 15 1 0 -2.213411 2.224106 -0.892057 16 1 0 -1.486476 1.970455 0.733566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074929 0.000000 3 C 1.393327 2.117390 0.000000 4 H 2.139662 2.448182 1.075368 0.000000 5 H 2.124818 3.053427 1.074520 1.797645 0.000000 6 C 1.395482 2.123709 2.421269 3.391148 2.702294 7 H 2.135530 2.443692 3.387119 4.265797 3.754687 8 H 2.134193 3.060998 2.724322 3.770829 2.562815 9 H 3.440294 3.960011 2.423635 2.593282 2.547401 10 C 2.638878 3.113949 1.997922 2.439581 2.397853 11 C 2.867453 3.521160 2.669179 3.473165 2.778730 12 H 2.717948 2.799343 2.362882 2.527088 3.104288 13 H 3.570608 4.385477 3.186359 4.022236 2.917326 14 C 2.662008 3.156600 3.139795 4.041070 3.431871 15 H 3.482891 4.025839 4.035150 5.006677 4.148723 16 H 2.768692 2.878754 3.453412 4.188109 4.018528 6 7 8 9 10 6 C 0.000000 7 H 1.076640 0.000000 8 H 1.077455 1.795855 0.000000 9 H 4.017370 4.974065 4.195943 0.000000 10 C 3.128334 4.009752 3.480476 1.073209 0.000000 11 C 2.679469 3.477487 2.835995 2.115780 1.385618 12 H 3.413772 4.117341 4.036116 1.805016 1.075154 13 H 3.216967 4.061404 3.000502 2.415981 2.115835 14 C 2.000850 2.436178 2.411126 3.365135 2.406393 15 H 2.459564 2.640598 2.576368 4.233947 3.370793 16 H 2.373703 2.515630 3.118255 3.739196 2.693070 11 12 13 14 15 11 C 0.000000 12 H 2.131579 0.000000 13 H 1.075880 3.058546 0.000000 14 C 1.389621 2.709908 2.122262 0.000000 15 H 2.126862 3.760047 2.435988 1.075987 0.000000 16 H 2.115108 2.554122 3.045868 1.072145 1.798728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393932 0.117320 0.284384 2 1 0 -1.729498 0.131635 1.305493 3 6 0 -1.071576 -1.119083 -0.271272 4 1 0 -1.476723 -2.017106 0.159802 5 1 0 -0.934884 -1.179023 -1.335374 6 6 0 -0.860930 1.292875 -0.246040 7 1 0 -1.094106 2.230948 0.228091 8 1 0 -0.753829 1.377306 -1.314829 9 1 0 1.085357 -2.221036 -0.185553 10 6 0 0.845744 -1.278118 0.267512 11 6 0 1.408288 -0.131769 -0.270413 12 1 0 0.657905 -1.329957 1.324860 13 1 0 1.807190 -0.185389 -1.268171 14 6 0 1.072645 1.117367 0.237573 15 1 0 1.496851 1.992706 -0.222404 16 1 0 0.940302 1.208359 1.297620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867557 4.0864390 2.4909377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2679059950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618686056 A.U. after 14 cycles Convg = 0.3571D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000851502 0.000961293 -0.002318471 2 1 -0.000474205 -0.002134987 0.000555334 3 6 -0.006396795 -0.003957910 -0.000905293 4 1 -0.000438101 0.000372259 0.001574591 5 1 0.000179640 0.000762016 -0.000228031 6 6 0.002477422 -0.001399113 -0.000253681 7 1 0.000708261 -0.000029623 0.000916998 8 1 0.001146365 0.002140278 0.001741916 9 1 0.002741364 0.001529857 0.001028827 10 6 0.003355573 0.001151291 0.000448509 11 6 -0.000968579 -0.001483388 -0.003604474 12 1 0.000032060 0.001795306 -0.000953872 13 1 -0.000070710 0.000363233 0.000060805 14 6 -0.001133642 0.001775779 0.000188269 15 1 -0.000502552 -0.001042589 -0.000114108 16 1 -0.001507603 -0.000803702 0.001862682 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396795 RMS 0.001754443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005469412 RMS 0.001428447 Search for a saddle point. Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 17 18 19 20 Eigenvalues --- -0.05272 0.00751 0.00991 0.01511 0.01826 Eigenvalues --- 0.01989 0.02080 0.02291 0.02477 0.02806 Eigenvalues --- 0.02947 0.03940 0.04189 0.05137 0.06023 Eigenvalues --- 0.07060 0.09094 0.09315 0.10884 0.10944 Eigenvalues --- 0.11389 0.11759 0.13174 0.14191 0.14700 Eigenvalues --- 0.16339 0.17318 0.22934 0.32410 0.35627 Eigenvalues --- 0.36838 0.37937 0.38460 0.39201 0.39347 Eigenvalues --- 0.39481 0.39823 0.40428 0.42594 0.45368 Eigenvalues --- 0.47081 0.519461000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00478 0.10835 -0.14898 -0.11104 0.04703 R6 R7 R8 R9 R10 1 0.01003 0.14186 -0.07371 -0.09832 0.01160 R11 R12 R13 R14 R15 1 0.00632 -0.15992 -0.37517 -0.08092 -0.16652 R16 R17 R18 R19 R20 1 -0.01620 -0.01056 0.14942 0.40936 0.20820 R21 R22 R23 R24 R25 1 0.13693 0.19643 -0.06948 0.15576 0.01323 R26 R27 R28 R29 R30 1 0.12332 0.00137 -0.00102 -0.13461 -0.01384 R31 A1 A2 A3 A4 1 -0.00618 -0.03759 0.03298 0.00344 -0.04594 A5 A6 A7 A8 A9 1 -0.04887 -0.02629 0.07046 0.06511 0.02672 A10 A11 A12 A13 A14 1 -0.03419 -0.02169 -0.09160 -0.01078 -0.01170 A15 A16 A17 A18 D1 1 0.02137 0.06055 0.08342 0.02643 0.16506 D2 D3 D4 D5 D6 1 -0.06071 0.16907 -0.05670 0.16143 -0.12517 D7 D8 D9 D10 D11 1 0.17309 -0.11351 0.17877 0.18011 -0.10370 D12 D13 D14 D15 D16 1 -0.10237 0.18167 -0.10890 0.17622 -0.11436 RFO step: Lambda0=1.080906206D-06 Lambda=-1.19362441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02798122 RMS(Int)= 0.00045577 Iteration 2 RMS(Cart)= 0.00049756 RMS(Int)= 0.00013986 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03132 0.00016 0.00000 0.00164 0.00180 2.03312 R2 2.63301 -0.00547 0.00000 -0.00882 -0.00870 2.62431 R3 2.63708 -0.00412 0.00000 -0.01149 -0.01138 2.62570 R4 4.98676 0.00092 0.00000 0.06343 0.06364 5.05039 R5 5.41870 0.00058 0.00000 0.02145 0.02145 5.44015 R6 5.13618 0.00145 0.00000 0.09944 0.09928 5.23546 R7 5.03047 0.00000 0.00000 0.02437 0.02437 5.05484 R8 5.23207 0.00075 0.00000 0.01566 0.01550 5.24757 R9 5.88451 0.00140 0.00000 0.14047 0.14020 6.02472 R10 2.03215 0.00077 0.00000 0.00122 0.00111 2.03326 R11 2.03055 0.00025 0.00000 -0.00044 -0.00044 2.03011 R12 4.58001 0.00190 0.00000 0.05978 0.05996 4.63997 R13 3.77553 0.00050 0.00000 0.03823 0.03823 3.81375 R14 5.04402 -0.00102 0.00000 0.01245 0.01225 5.05626 R15 4.61014 -0.00072 0.00000 0.02607 0.02625 4.63639 R16 2.03455 -0.00021 0.00000 -0.00107 -0.00115 2.03340 R17 2.03609 -0.00072 0.00000 -0.00586 -0.00577 2.03033 R18 5.06346 0.00027 0.00000 -0.00115 -0.00121 5.06225 R19 3.78106 0.00037 0.00000 0.03149 0.03162 3.81268 R20 4.64790 -0.00007 0.00000 -0.00582 -0.00578 4.64212 R21 4.48565 -0.00010 0.00000 0.02902 0.02918 4.51483 R22 4.60371 -0.00003 0.00000 0.03509 0.03523 4.63894 R23 5.35925 -0.00174 0.00000 -0.09139 -0.09158 5.26767 R24 4.55637 -0.00094 0.00000 -0.03005 -0.03011 4.52625 R25 2.02807 0.00132 0.00000 0.00527 0.00517 2.03324 R26 2.61844 0.00356 0.00000 0.00770 0.00781 2.62625 R27 2.03175 -0.00142 0.00000 -0.00195 -0.00190 2.02985 R28 2.03312 0.00003 0.00000 -0.00010 -0.00010 2.03302 R29 2.62600 0.00328 0.00000 0.00108 0.00124 2.62724 R30 2.03332 0.00028 0.00000 0.00043 0.00041 2.03373 R31 2.02606 0.00191 0.00000 0.00427 0.00423 2.03029 A1 2.05203 0.00004 0.00000 0.00896 0.00886 2.06089 A2 2.05905 0.00013 0.00000 0.00386 0.00359 2.06264 A3 2.10316 0.00008 0.00000 0.00039 0.00009 2.10326 A4 2.08749 -0.00209 0.00000 -0.01087 -0.01080 2.07669 A5 2.06447 0.00150 0.00000 0.01220 0.01217 2.07664 A6 1.98048 0.00083 0.00000 0.00648 0.00645 1.98693 A7 2.07587 -0.00130 0.00000 0.00013 0.00007 2.07594 A8 2.07262 -0.00013 0.00000 0.00091 0.00081 2.07342 A9 1.97153 0.00107 0.00000 0.01389 0.01373 1.98526 A10 2.06275 0.00323 0.00000 0.01520 0.01525 2.07799 A11 1.99524 -0.00095 0.00000 -0.00943 -0.00950 1.98574 A12 2.08588 -0.00216 0.00000 -0.01272 -0.01271 2.07317 A13 2.05932 0.00056 0.00000 0.00393 0.00389 2.06322 A14 2.09868 -0.00094 0.00000 0.00272 0.00263 2.10131 A15 2.06391 0.00043 0.00000 -0.00044 -0.00053 2.06338 A16 2.07120 0.00062 0.00000 0.00616 0.00587 2.07707 A17 2.05730 0.00178 0.00000 0.01643 0.01626 2.07355 A18 1.98482 -0.00095 0.00000 0.00024 -0.00013 1.98469 D1 0.37925 -0.00069 0.00000 -0.05674 -0.05688 0.32238 D2 2.92200 0.00004 0.00000 -0.04047 -0.04047 2.88153 D3 3.12276 0.00004 0.00000 -0.01943 -0.01955 3.10321 D4 -0.61768 0.00076 0.00000 -0.00316 -0.00315 -0.62083 D5 -0.35562 0.00041 0.00000 0.03442 0.03453 -0.32109 D6 -2.87364 0.00066 0.00000 0.00408 0.00423 -2.86941 D7 -3.09757 -0.00030 0.00000 -0.00417 -0.00400 -3.10157 D8 0.66760 -0.00005 0.00000 -0.03450 -0.03430 0.63330 D9 0.31606 -0.00012 0.00000 0.00237 0.00230 0.31836 D10 3.08249 0.00013 0.00000 0.02049 0.02030 3.10279 D11 2.88456 -0.00020 0.00000 -0.01353 -0.01359 2.87097 D12 -0.63220 0.00005 0.00000 0.00459 0.00441 -0.62779 D13 -3.10322 0.00085 0.00000 0.00127 0.00146 -3.10177 D14 0.66857 -0.00121 0.00000 -0.03653 -0.03652 0.63205 D15 -0.33776 0.00113 0.00000 0.02036 0.02039 -0.31737 D16 -2.84916 -0.00093 0.00000 -0.01744 -0.01758 -2.86674 Item Value Threshold Converged? Maximum Force 0.005469 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.113995 0.001800 NO RMS Displacement 0.028137 0.001200 NO Predicted change in Energy=-6.351620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044856 -0.316598 0.106496 2 1 0 -0.104208 -0.569779 1.150477 3 6 0 1.181000 0.098858 -0.396718 4 1 0 2.075133 -0.123510 0.158944 5 1 0 1.325746 0.122734 -1.460942 6 6 0 -1.223135 -0.006987 -0.561633 7 1 0 -2.161339 -0.309199 -0.130031 8 1 0 -1.222867 -0.001720 -1.636023 9 1 0 2.017303 2.401667 -0.559454 10 6 0 1.075600 2.097474 -0.137179 11 6 0 -0.098994 2.411827 -0.810171 12 1 0 1.067775 2.080945 0.936814 13 1 0 -0.033852 2.674772 -1.851335 14 6 0 -1.328013 1.992545 -0.313605 15 1 0 -2.220356 2.216443 -0.872001 16 1 0 -1.477338 1.973557 0.750179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.388723 2.119587 0.000000 4 H 2.129410 2.435533 1.075956 0.000000 5 H 2.128009 3.056771 1.074287 1.801734 0.000000 6 C 1.389459 2.121332 2.412108 3.378073 2.705989 7 H 2.129671 2.437086 3.377701 4.250374 3.757346 8 H 2.126789 3.055923 2.706394 3.756799 2.557649 9 H 3.476342 4.031646 2.455364 2.626016 2.546463 10 C 2.672554 3.188142 2.018151 2.453472 2.390506 11 C 2.878804 3.568493 2.675659 3.477635 2.773686 12 H 2.770485 2.906121 2.391609 2.545481 3.106505 13 H 3.575125 4.420740 3.197985 4.039731 2.917844 14 C 2.674905 3.194799 3.144535 4.035145 3.443111 15 H 3.479447 4.041229 4.034759 4.998945 4.159965 16 H 2.776894 2.917924 3.449149 4.167409 4.021428 6 7 8 9 10 6 C 0.000000 7 H 1.076029 0.000000 8 H 1.074403 1.800912 0.000000 9 H 4.037580 4.999425 4.175401 0.000000 10 C 3.145330 4.033597 3.454866 1.075943 0.000000 11 C 2.678829 3.481356 2.787532 2.131120 1.389751 12 H 3.442829 4.156696 4.025422 1.800911 1.074149 13 H 3.204615 4.048848 2.936618 2.439423 2.121907 14 C 2.017584 2.454823 2.395190 3.379195 2.412363 15 H 2.456506 2.633035 2.549306 4.253204 3.378971 16 H 2.389147 2.540394 3.108123 3.756452 2.705597 11 12 13 14 15 11 C 0.000000 12 H 2.126684 0.000000 13 H 1.075829 3.056139 0.000000 14 C 1.390275 2.703916 2.122475 0.000000 15 H 2.131238 3.755259 2.439254 1.076202 0.000000 16 H 2.127582 2.554205 3.056670 1.074381 1.800704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411077 -0.009431 0.277810 2 1 0 -1.795757 -0.015406 1.282551 3 6 0 -0.968731 -1.210972 -0.259947 4 1 0 -1.286524 -2.133522 0.193475 5 1 0 -0.811119 -1.279986 -1.320366 6 6 0 -0.984180 1.201079 -0.254185 7 1 0 -1.313139 2.116752 0.205345 8 1 0 -0.839603 1.277501 -1.316070 9 1 0 1.311123 -2.120017 -0.191247 10 6 0 0.981509 -1.200115 0.259073 11 6 0 1.413632 0.006892 -0.277407 12 1 0 0.826034 -1.268549 1.319705 13 1 0 1.807460 0.006526 -1.278560 14 6 0 0.968446 1.212206 0.253527 15 1 0 1.288059 2.133110 -0.202538 16 1 0 0.815864 1.285631 1.314480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907356 4.0386961 2.4736428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8071974102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619311968 A.U. after 14 cycles Convg = 0.3240D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061651 0.000088668 0.000263648 2 1 -0.000069056 -0.000298589 -0.000053727 3 6 0.000306919 -0.000070906 0.000058711 4 1 0.000063499 -0.000024069 -0.000039798 5 1 -0.000080400 -0.000235951 0.000046789 6 6 -0.000181493 -0.000075662 -0.000210398 7 1 -0.000029263 0.000059196 0.000027320 8 1 0.000015878 0.000372815 0.000034681 9 1 -0.000002326 0.000019772 -0.000136548 10 6 -0.000515897 0.000847691 -0.000182297 11 6 0.000082496 -0.000628881 0.000204286 12 1 0.000077150 -0.000131414 0.000096459 13 1 -0.000018199 -0.000017597 0.000003091 14 6 0.000069820 0.000161904 -0.000034047 15 1 0.000159041 -0.000038815 -0.000051376 16 1 0.000060180 -0.000028161 -0.000026794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847691 RMS 0.000212166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000507511 RMS 0.000134330 Search for a saddle point. Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.05081 0.00797 0.01244 0.01505 0.01850 Eigenvalues --- 0.01964 0.02123 0.02299 0.02479 0.02830 Eigenvalues --- 0.02967 0.03941 0.04156 0.05117 0.06073 Eigenvalues --- 0.07146 0.09336 0.09580 0.10932 0.11005 Eigenvalues --- 0.11455 0.11909 0.13316 0.14299 0.14845 Eigenvalues --- 0.16323 0.17371 0.23091 0.32435 0.35631 Eigenvalues --- 0.36956 0.37993 0.38414 0.39217 0.39348 Eigenvalues --- 0.39496 0.39828 0.40384 0.42791 0.45456 Eigenvalues --- 0.47793 0.520381000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00466 0.11366 -0.14473 -0.11167 0.03780 R6 R7 R8 R9 R10 1 0.01465 0.14116 -0.06724 -0.09571 0.01098 R11 R12 R13 R14 R15 1 0.00642 -0.16858 -0.37676 -0.08401 -0.16222 R16 R17 R18 R19 R20 1 -0.01704 -0.00887 0.13843 0.40818 0.20081 R21 R22 R23 R24 R25 1 0.14814 0.18826 -0.07399 0.15805 0.01174 R26 R27 R28 R29 R30 1 0.11763 0.00271 -0.00088 -0.13798 -0.01526 R31 A1 A2 A3 A4 1 -0.00812 -0.03302 0.03109 0.00143 -0.04067 A5 A6 A7 A8 A9 1 -0.05716 -0.02853 0.06872 0.06554 0.02284 A10 A11 A12 A13 A14 1 -0.04267 -0.01868 -0.08591 -0.01284 -0.00730 A15 A16 A17 A18 D1 1 0.01792 0.05271 0.08032 0.02561 0.16689 D2 D3 D4 D5 D6 1 -0.07591 0.17162 -0.07117 0.16864 -0.12232 D7 D8 D9 D10 D11 1 0.17685 -0.11411 0.17879 0.17553 -0.09565 D12 D13 D14 D15 D16 1 -0.09892 0.18620 -0.10940 0.17677 -0.11882 RFO step: Lambda0=4.027283318D-07 Lambda=-3.15036103D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741719 RMS(Int)= 0.00003628 Iteration 2 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00010 0.00000 -0.00014 -0.00013 2.03299 R2 2.62431 0.00017 0.00000 0.00190 0.00191 2.62622 R3 2.62570 0.00035 0.00000 0.00002 0.00003 2.62573 R4 5.05039 0.00004 0.00000 0.01048 0.01049 5.06088 R5 5.44015 -0.00009 0.00000 0.00051 0.00052 5.44067 R6 5.23546 -0.00001 0.00000 0.01327 0.01327 5.24872 R7 5.05484 0.00003 0.00000 0.00482 0.00481 5.05965 R8 5.24757 -0.00002 0.00000 -0.00222 -0.00223 5.24534 R9 6.02472 0.00020 0.00000 0.02831 0.02829 6.05300 R10 2.03326 -0.00006 0.00000 0.00009 0.00009 2.03335 R11 2.03011 -0.00006 0.00000 -0.00014 -0.00014 2.02997 R12 4.63997 0.00005 0.00000 0.00454 0.00455 4.64452 R13 3.81375 0.00013 0.00000 0.00575 0.00575 3.81950 R14 5.05626 0.00005 0.00000 0.00347 0.00347 5.05974 R15 4.63639 0.00017 0.00000 0.00933 0.00933 4.64572 R16 2.03340 0.00001 0.00000 -0.00020 -0.00020 2.03320 R17 2.03033 0.00006 0.00000 -0.00041 -0.00040 2.02993 R18 5.06225 -0.00013 0.00000 -0.00470 -0.00471 5.05754 R19 3.81268 0.00003 0.00000 0.00784 0.00785 3.82053 R20 4.64212 -0.00007 0.00000 0.00273 0.00273 4.64485 R21 4.51483 0.00005 0.00000 0.00601 0.00602 4.52085 R22 4.63894 0.00002 0.00000 0.00648 0.00649 4.64543 R23 5.26767 -0.00018 0.00000 -0.02736 -0.02737 5.24030 R24 4.52625 -0.00008 0.00000 -0.00831 -0.00832 4.51793 R25 2.03324 0.00003 0.00000 0.00020 0.00019 2.03343 R26 2.62625 -0.00051 0.00000 -0.00161 -0.00161 2.62463 R27 2.02985 0.00010 0.00000 0.00026 0.00026 2.03011 R28 2.03302 -0.00001 0.00000 0.00011 0.00011 2.03313 R29 2.62724 -0.00030 0.00000 -0.00285 -0.00284 2.62440 R30 2.03373 -0.00007 0.00000 -0.00068 -0.00068 2.03304 R31 2.03029 -0.00006 0.00000 -0.00049 -0.00050 2.02979 A1 2.06089 0.00005 0.00000 0.00302 0.00301 2.06391 A2 2.06264 -0.00002 0.00000 -0.00012 -0.00014 2.06251 A3 2.10326 -0.00002 0.00000 -0.00023 -0.00025 2.10301 A4 2.07669 0.00021 0.00000 0.00100 0.00099 2.07769 A5 2.07664 -0.00029 0.00000 -0.00407 -0.00408 2.07256 A6 1.98693 0.00001 0.00000 -0.00058 -0.00059 1.98633 A7 2.07594 0.00001 0.00000 0.00139 0.00138 2.07732 A8 2.07342 0.00015 0.00000 0.00266 0.00264 2.07606 A9 1.98526 -0.00004 0.00000 0.00162 0.00160 1.98685 A10 2.07799 -0.00019 0.00000 -0.00169 -0.00168 2.07631 A11 1.98574 0.00002 0.00000 0.00125 0.00124 1.98699 A12 2.07317 0.00024 0.00000 0.00325 0.00324 2.07641 A13 2.06322 -0.00004 0.00000 -0.00071 -0.00072 2.06250 A14 2.10131 0.00013 0.00000 0.00308 0.00308 2.10439 A15 2.06338 -0.00008 0.00000 -0.00094 -0.00094 2.06243 A16 2.07707 -0.00016 0.00000 -0.00049 -0.00050 2.07657 A17 2.07355 0.00004 0.00000 0.00225 0.00224 2.07579 A18 1.98469 0.00011 0.00000 0.00281 0.00279 1.98748 D1 0.32238 -0.00009 0.00000 -0.00842 -0.00843 0.31395 D2 2.88153 -0.00020 0.00000 -0.01537 -0.01537 2.86616 D3 3.10321 -0.00005 0.00000 -0.00023 -0.00023 3.10298 D4 -0.62083 -0.00016 0.00000 -0.00717 -0.00717 -0.62800 D5 -0.32109 0.00010 0.00000 0.00690 0.00691 -0.31418 D6 -2.86941 -0.00010 0.00000 -0.00386 -0.00386 -2.87327 D7 -3.10157 0.00006 0.00000 -0.00193 -0.00192 -3.10349 D8 0.63330 -0.00015 0.00000 -0.01269 -0.01269 0.62061 D9 0.31836 -0.00008 0.00000 -0.00498 -0.00498 0.31338 D10 3.10279 -0.00006 0.00000 -0.00073 -0.00074 3.10205 D11 2.87097 0.00007 0.00000 0.00055 0.00056 2.87152 D12 -0.62779 0.00009 0.00000 0.00480 0.00481 -0.62298 D13 -3.10177 -0.00002 0.00000 -0.00093 -0.00092 -3.10269 D14 0.63205 -0.00004 0.00000 -0.01012 -0.01012 0.62193 D15 -0.31737 0.00001 0.00000 0.00337 0.00337 -0.31400 D16 -2.86674 -0.00002 0.00000 -0.00582 -0.00583 -2.87257 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.023682 0.001800 NO RMS Displacement 0.007431 0.001200 NO Predicted change in Energy=-1.560284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046011 -0.317786 0.107877 2 1 0 -0.110293 -0.579869 1.149294 3 6 0 1.182419 0.098551 -0.391105 4 1 0 2.075257 -0.123486 0.166855 5 1 0 1.328980 0.115503 -1.455138 6 6 0 -1.221840 -0.007619 -0.564329 7 1 0 -2.162147 -0.311122 -0.138516 8 1 0 -1.217399 0.010811 -1.638352 9 1 0 2.014417 2.404223 -0.570827 10 6 0 1.075657 2.101350 -0.140868 11 6 0 -0.101498 2.410487 -0.810027 12 1 0 1.074854 2.085725 0.933305 13 1 0 -0.040008 2.671323 -1.852002 14 6 0 -1.328542 1.995152 -0.309478 15 1 0 -2.221244 2.217455 -0.867238 16 1 0 -1.475002 1.972331 0.754364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.389734 2.122307 0.000000 4 H 2.130965 2.439283 1.076002 0.000000 5 H 2.126348 3.055833 1.074213 1.801363 0.000000 6 C 1.389474 2.121204 2.412828 3.379187 2.704696 7 H 2.130442 2.437372 3.379017 4.252535 3.755458 8 H 2.128248 3.057050 2.706002 3.757445 2.555107 9 H 3.480709 4.046976 2.457772 2.633854 2.547562 10 C 2.678102 3.203112 2.021193 2.458412 2.394800 11 C 2.879080 3.575086 2.677497 3.480457 2.780178 12 H 2.777506 2.925169 2.390501 2.543396 3.106609 13 H 3.574343 4.425264 3.201203 4.044883 2.926404 14 C 2.677453 3.200449 3.147807 4.037496 3.450803 15 H 3.479933 4.043208 4.037497 5.000927 4.167483 16 H 2.775716 2.920980 3.447469 4.164368 4.023932 6 7 8 9 10 6 C 0.000000 7 H 1.075922 0.000000 8 H 1.074190 1.801582 0.000000 9 H 4.036135 5.000368 4.160849 0.000000 10 C 3.147310 4.037747 3.445419 1.076043 0.000000 11 C 2.676335 3.479132 2.773049 2.129403 1.388897 12 H 3.449609 4.167955 4.021580 1.801842 1.074287 13 H 3.198680 4.041595 2.917227 2.435860 2.120744 14 C 2.021738 2.458257 2.390788 3.378020 2.412443 15 H 2.457949 2.632153 2.543933 4.250126 3.377965 16 H 2.392330 2.546284 3.104675 3.757487 2.706280 11 12 13 14 15 11 C 0.000000 12 H 2.128023 0.000000 13 H 1.075885 3.056759 0.000000 14 C 1.388772 2.707218 2.120591 0.000000 15 H 2.129285 3.758134 2.435887 1.075840 0.000000 16 H 2.127396 2.558641 3.056296 1.074119 1.801821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412804 -0.005774 -0.277879 2 1 0 -1.806283 -0.009131 -1.279144 3 6 0 -0.982112 1.203033 0.255648 4 1 0 -1.309312 2.121251 -0.199978 5 1 0 -0.831665 1.275057 1.316833 6 6 0 -0.972500 -1.209775 0.257985 7 1 0 -1.292874 -2.131250 -0.195724 8 1 0 -0.813835 -1.279987 1.318070 9 1 0 1.293663 2.129650 0.202059 10 6 0 0.973311 1.210037 -0.255713 11 6 0 1.412247 0.004879 0.277169 12 1 0 0.817267 1.284020 -1.316029 13 1 0 1.804671 0.005356 1.278933 14 6 0 0.982289 -1.202388 -0.257931 15 1 0 1.309723 -2.120443 0.197475 16 1 0 0.826049 -1.274605 -1.318169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901037 4.0318700 2.4706698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7355384388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619318735 A.U. after 12 cycles Convg = 0.8321D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148373 0.000053863 -0.000325402 2 1 0.000049045 0.000086361 0.000038964 3 6 -0.000409932 -0.000129428 -0.000067231 4 1 -0.000056456 0.000011995 0.000053697 5 1 0.000111099 0.000262781 -0.000039112 6 6 0.000346848 -0.000016634 0.000185723 7 1 -0.000028374 -0.000008320 0.000017927 8 1 0.000076699 -0.000224695 0.000004949 9 1 0.000001119 0.000007252 0.000109528 10 6 0.000475028 -0.000572797 0.000104775 11 6 -0.000157743 0.000285584 -0.000162834 12 1 -0.000084644 0.000218051 -0.000068187 13 1 0.000011184 -0.000001302 0.000017082 14 6 -0.000028254 -0.000075008 0.000058786 15 1 -0.000140162 -0.000006201 0.000028734 16 1 -0.000017086 0.000108499 0.000042600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572797 RMS 0.000173631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000477471 RMS 0.000131805 Search for a saddle point. Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.05106 0.00886 0.01311 0.01520 0.01808 Eigenvalues --- 0.01867 0.02055 0.02348 0.02521 0.02914 Eigenvalues --- 0.02963 0.04103 0.04171 0.05082 0.06104 Eigenvalues --- 0.07232 0.09388 0.09973 0.10974 0.11188 Eigenvalues --- 0.11593 0.12610 0.13424 0.14540 0.15076 Eigenvalues --- 0.16326 0.17379 0.23269 0.32542 0.35669 Eigenvalues --- 0.37015 0.38089 0.38438 0.39231 0.39354 Eigenvalues --- 0.39517 0.39845 0.40381 0.43004 0.45606 Eigenvalues --- 0.48368 0.521931000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00338 0.11263 -0.14942 -0.10890 0.03809 R6 R7 R8 R9 R10 1 0.01688 0.14581 -0.07869 -0.08525 0.00978 R11 R12 R13 R14 R15 1 0.00630 -0.17494 -0.36829 -0.07598 -0.15470 R16 R17 R18 R19 R20 1 -0.01676 -0.00951 0.13548 0.41463 0.21636 R21 R22 R23 R24 R25 1 0.14553 0.20503 -0.09924 0.14885 0.01140 R26 R27 R28 R29 R30 1 0.11831 0.00165 -0.00128 -0.13858 -0.01492 R31 A1 A2 A3 A4 1 -0.01135 -0.03268 0.03136 0.00286 -0.04566 A5 A6 A7 A8 A9 1 -0.05268 -0.02779 0.06904 0.06114 0.02413 A10 A11 A12 A13 A14 1 -0.04397 -0.00938 -0.08719 -0.01115 -0.00772 A15 A16 A17 A18 D1 1 0.01853 0.05357 0.07474 0.02939 0.15641 D2 D3 D4 D5 D6 1 -0.08211 0.16745 -0.07106 0.16383 -0.12917 D7 D8 D9 D10 D11 1 0.16542 -0.12758 0.16455 0.16719 -0.09758 D12 D13 D14 D15 D16 1 -0.09493 0.17779 -0.12259 0.17458 -0.12580 RFO step: Lambda0=2.795420296D-07 Lambda=-7.87192051D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222301 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00007 0.00000 0.00009 0.00009 2.03308 R2 2.62622 -0.00027 0.00000 -0.00098 -0.00098 2.62524 R3 2.62573 -0.00048 0.00000 -0.00045 -0.00045 2.62527 R4 5.06088 -0.00002 0.00000 -0.00258 -0.00258 5.05830 R5 5.44067 0.00007 0.00000 -0.00010 -0.00010 5.44057 R6 5.24872 0.00011 0.00000 -0.00123 -0.00123 5.24749 R7 5.05965 -0.00004 0.00000 -0.00127 -0.00127 5.05838 R8 5.24534 0.00005 0.00000 0.00208 0.00208 5.24743 R9 6.05300 -0.00008 0.00000 -0.00650 -0.00650 6.04651 R10 2.03335 0.00003 0.00000 -0.00004 -0.00004 2.03331 R11 2.02997 0.00006 0.00000 0.00005 0.00005 2.03002 R12 4.64452 -0.00003 0.00000 -0.00166 -0.00165 4.64286 R13 3.81950 -0.00007 0.00000 -0.00123 -0.00123 3.81827 R14 5.05974 -0.00009 0.00000 -0.00117 -0.00117 5.05856 R15 4.64572 -0.00009 0.00000 -0.00192 -0.00192 4.64381 R16 2.03320 0.00004 0.00000 0.00013 0.00013 2.03333 R17 2.02993 -0.00004 0.00000 0.00006 0.00006 2.02999 R18 5.05754 0.00004 0.00000 0.00062 0.00062 5.05816 R19 3.82053 0.00000 0.00000 -0.00255 -0.00255 3.81798 R20 4.64485 0.00003 0.00000 -0.00134 -0.00134 4.64351 R21 4.52085 0.00005 0.00000 -0.00017 -0.00017 4.52068 R22 4.64543 -0.00001 0.00000 -0.00200 -0.00200 4.64343 R23 5.24030 -0.00001 0.00000 0.00660 0.00660 5.24690 R24 4.51793 0.00006 0.00000 0.00252 0.00252 4.52045 R25 2.03343 -0.00002 0.00000 -0.00007 -0.00007 2.03335 R26 2.62463 0.00038 0.00000 0.00074 0.00074 2.62537 R27 2.03011 -0.00010 0.00000 -0.00012 -0.00012 2.02999 R28 2.03313 -0.00002 0.00000 -0.00008 -0.00008 2.03305 R29 2.62440 0.00019 0.00000 0.00101 0.00101 2.62541 R30 2.03304 0.00008 0.00000 0.00031 0.00031 2.03335 R31 2.02979 0.00000 0.00000 0.00021 0.00021 2.03000 A1 2.06391 -0.00007 0.00000 -0.00103 -0.00103 2.06288 A2 2.06251 0.00005 0.00000 0.00036 0.00036 2.06287 A3 2.10301 0.00003 0.00000 0.00013 0.00013 2.10314 A4 2.07769 -0.00021 0.00000 -0.00066 -0.00066 2.07703 A5 2.07256 0.00035 0.00000 0.00231 0.00231 2.07487 A6 1.98633 -0.00003 0.00000 0.00019 0.00019 1.98652 A7 2.07732 0.00003 0.00000 -0.00025 -0.00025 2.07707 A8 2.07606 -0.00018 0.00000 -0.00147 -0.00148 2.07459 A9 1.98685 0.00005 0.00000 -0.00023 -0.00024 1.98662 A10 2.07631 0.00017 0.00000 0.00087 0.00087 2.07718 A11 1.98699 0.00003 0.00000 -0.00034 -0.00034 1.98665 A12 2.07641 -0.00029 0.00000 -0.00171 -0.00171 2.07470 A13 2.06250 0.00006 0.00000 0.00041 0.00040 2.06290 A14 2.10439 -0.00017 0.00000 -0.00134 -0.00134 2.10305 A15 2.06243 0.00009 0.00000 0.00044 0.00044 2.06287 A16 2.07657 0.00017 0.00000 0.00050 0.00050 2.07707 A17 2.07579 -0.00010 0.00000 -0.00117 -0.00117 2.07463 A18 1.98748 -0.00006 0.00000 -0.00090 -0.00090 1.98658 D1 0.31395 0.00000 0.00000 0.00148 0.00148 0.31542 D2 2.86616 0.00019 0.00000 0.00489 0.00489 2.87105 D3 3.10298 0.00002 0.00000 -0.00016 -0.00016 3.10282 D4 -0.62800 0.00020 0.00000 0.00326 0.00326 -0.62474 D5 -0.31418 -0.00002 0.00000 -0.00140 -0.00140 -0.31558 D6 -2.87327 0.00015 0.00000 0.00230 0.00230 -2.87097 D7 -3.10349 -0.00001 0.00000 0.00051 0.00051 -3.10298 D8 0.62061 0.00016 0.00000 0.00421 0.00421 0.62482 D9 0.31338 0.00009 0.00000 0.00177 0.00176 0.31514 D10 3.10205 0.00007 0.00000 0.00029 0.00028 3.10234 D11 2.87152 -0.00007 0.00000 -0.00052 -0.00052 2.87101 D12 -0.62298 -0.00009 0.00000 -0.00200 -0.00200 -0.62498 D13 -3.10269 0.00002 0.00000 -0.00022 -0.00022 -3.10291 D14 0.62193 0.00002 0.00000 0.00297 0.00297 0.62490 D15 -0.31400 0.00000 0.00000 -0.00170 -0.00170 -0.31571 D16 -2.87257 0.00000 0.00000 0.00149 0.00149 -2.87108 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.007251 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-3.796268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045821 -0.317677 0.107191 2 1 0 -0.108361 -0.578349 1.149118 3 6 0 1.181720 0.098402 -0.392756 4 1 0 2.074669 -0.124157 0.164779 5 1 0 1.328491 0.119339 -1.456717 6 6 0 -1.222175 -0.007229 -0.563468 7 1 0 -2.161989 -0.310443 -0.136183 8 1 0 -1.218401 0.007268 -1.637588 9 1 0 2.015529 2.402885 -0.567288 10 6 0 1.075613 2.100237 -0.139796 11 6 0 -0.100781 2.410614 -0.810525 12 1 0 1.071971 2.085926 0.934325 13 1 0 -0.038290 2.671043 -1.852498 14 6 0 -1.328339 1.994438 -0.310445 15 1 0 -2.221387 2.216943 -0.867881 16 1 0 -1.474849 1.973790 0.753548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389218 2.121244 0.000000 4 H 2.130081 2.437382 1.075981 0.000000 5 H 2.127328 3.056417 1.074240 1.801478 0.000000 6 C 1.389234 2.121252 2.412263 3.378342 2.705514 7 H 2.130129 2.437449 3.378369 4.251417 3.756590 8 H 2.127155 3.056283 2.705271 3.756343 2.555764 9 H 3.479303 4.042860 2.456896 2.631608 2.545130 10 C 2.676738 3.199675 2.020542 2.457398 2.392108 11 C 2.879027 3.574096 2.676876 3.479779 2.776746 12 H 2.776855 2.921932 2.392372 2.545992 3.106501 13 H 3.573918 4.424156 3.199648 4.043160 2.921630 14 C 2.676780 3.199673 3.146764 4.036675 3.447996 15 H 3.479677 4.043120 4.036719 5.000324 4.165129 16 H 2.776818 2.921845 3.447964 4.164986 4.022806 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074224 1.801531 0.000000 9 H 4.036260 4.999966 4.164472 0.000000 10 C 3.146544 4.036515 3.447666 1.076005 0.000000 11 C 2.676664 3.479579 2.776541 2.130256 1.389286 12 H 3.447868 4.164981 4.022606 1.801557 1.074223 13 H 3.199425 4.042906 2.921395 2.437590 2.121308 14 C 2.020387 2.457197 2.392120 3.378498 2.412322 15 H 2.457241 2.631841 2.545799 4.251634 3.378453 16 H 2.392240 2.545879 3.106526 3.756524 2.705349 11 12 13 14 15 11 C 0.000000 12 H 2.127269 0.000000 13 H 1.075841 3.056374 0.000000 14 C 1.389309 2.705422 2.121307 0.000000 15 H 2.130204 3.756504 2.437538 1.076001 0.000000 16 H 2.127253 2.555689 3.056361 1.074232 1.801521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412458 -0.001790 0.277658 2 1 0 1.804508 -0.002344 1.279540 3 6 0 0.978661 1.204929 -0.256736 4 1 0 1.303748 2.124044 0.198547 5 1 0 0.824264 1.277048 -1.317374 6 6 0 0.975431 -1.207331 -0.256802 7 1 0 1.298162 -2.127370 0.198320 8 1 0 0.820997 -1.278714 -1.317468 9 1 0 -1.297720 2.127453 -0.198587 10 6 0 -0.975526 1.207353 0.256818 11 6 0 -1.412493 0.001763 -0.277717 12 1 0 -0.821272 1.278875 1.317499 13 1 0 -1.804310 0.002254 -1.279672 14 6 0 -0.978583 -1.204967 0.256797 15 1 0 -1.303607 -2.124177 -0.198387 16 1 0 -0.824459 -1.276812 1.317484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908632 4.0336940 2.4717143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613586869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322443 A.U. after 13 cycles Convg = 0.8657D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020377 -0.000031759 0.000024208 2 1 0.000003929 0.000006648 -0.000005525 3 6 0.000003238 -0.000007749 -0.000000624 4 1 0.000011444 0.000014841 0.000004375 5 1 -0.000007421 -0.000014179 0.000002691 6 6 -0.000039605 0.000028266 -0.000019185 7 1 -0.000002549 0.000006354 -0.000006707 8 1 -0.000019652 -0.000009800 -0.000012319 9 1 -0.000016579 0.000023827 0.000013822 10 6 -0.000015374 0.000014068 -0.000043372 11 6 0.000031559 -0.000005906 0.000037469 12 1 0.000011124 -0.000003417 0.000008885 13 1 0.000001992 -0.000004460 -0.000005104 14 6 0.000025868 -0.000009049 -0.000009346 15 1 0.000004368 -0.000010775 0.000005163 16 1 -0.000012721 0.000003089 0.000005570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043372 RMS 0.000016781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058426 RMS 0.000013205 Search for a saddle point. Step number 23 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.04922 0.00732 0.00964 0.01491 0.01800 Eigenvalues --- 0.01979 0.02143 0.02364 0.02522 0.02893 Eigenvalues --- 0.02974 0.04105 0.04170 0.04720 0.06120 Eigenvalues --- 0.07216 0.09381 0.10042 0.10982 0.11231 Eigenvalues --- 0.11617 0.12655 0.13479 0.14605 0.15234 Eigenvalues --- 0.16336 0.17374 0.23532 0.32618 0.35685 Eigenvalues --- 0.37041 0.38183 0.38494 0.39245 0.39368 Eigenvalues --- 0.39537 0.39852 0.40383 0.43130 0.45672 Eigenvalues --- 0.49121 0.520221000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00315 0.11342 -0.14595 -0.11146 0.03120 R6 R7 R8 R9 R10 1 0.02734 0.13459 -0.09125 -0.08832 0.01033 R11 R12 R13 R14 R15 1 0.00654 -0.18248 -0.37882 -0.08614 -0.16130 R16 R17 R18 R19 R20 1 -0.01741 -0.00973 0.12480 0.40219 0.20847 R21 R22 R23 R24 R25 1 0.13790 0.19309 -0.12125 0.13094 0.01162 R26 R27 R28 R29 R30 1 0.11722 0.00192 -0.00100 -0.13721 -0.01527 R31 A1 A2 A3 A4 1 -0.00959 -0.02870 0.02890 -0.00080 -0.04445 A5 A6 A7 A8 A9 1 -0.06178 -0.02902 0.06925 0.06546 0.02381 A10 A11 A12 A13 A14 1 -0.04605 -0.01256 -0.08499 -0.01302 -0.00698 A15 A16 A17 A18 D1 1 0.01771 0.05235 0.07755 0.02687 0.16676 D2 D3 D4 D5 D6 1 -0.09068 0.17059 -0.08685 0.15606 -0.14213 D7 D8 D9 D10 D11 1 0.16365 -0.13454 0.16791 0.16429 -0.09956 D12 D13 D14 D15 D16 1 -0.10319 0.17321 -0.12280 0.16350 -0.13252 RFO step: Lambda0=8.238626170D-09 Lambda=-1.44288340D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041324 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R2 2.62524 0.00002 0.00000 0.00007 0.00007 2.62531 R3 2.62527 0.00006 0.00000 0.00015 0.00015 2.62543 R4 5.05830 0.00001 0.00000 0.00004 0.00004 5.05834 R5 5.44057 -0.00001 0.00000 -0.00006 -0.00006 5.44052 R6 5.24749 0.00000 0.00000 -0.00018 -0.00018 5.24732 R7 5.05838 0.00000 0.00000 -0.00008 -0.00008 5.05830 R8 5.24743 0.00000 0.00000 0.00027 0.00027 5.24769 R9 6.04651 0.00000 0.00000 -0.00100 -0.00100 6.04551 R10 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 4.64286 0.00002 0.00000 0.00110 0.00110 4.64396 R13 3.81827 0.00001 0.00000 -0.00021 -0.00021 3.81806 R14 5.05856 0.00000 0.00000 -0.00036 -0.00036 5.05820 R15 4.64381 -0.00001 0.00000 -0.00103 -0.00103 4.64277 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R17 2.02999 0.00000 0.00000 0.00007 0.00007 2.03006 R18 5.05816 0.00000 0.00000 0.00054 0.00054 5.05870 R19 3.81798 -0.00001 0.00000 0.00018 0.00018 3.81815 R20 4.64351 -0.00002 0.00000 -0.00012 -0.00012 4.64340 R21 4.52068 0.00000 0.00000 0.00001 0.00001 4.52069 R22 4.64343 -0.00001 0.00000 -0.00016 -0.00016 4.64327 R23 5.24690 0.00002 0.00000 0.00156 0.00156 5.24847 R24 4.52045 0.00000 0.00000 0.00055 0.00055 4.52100 R25 2.03335 -0.00002 0.00000 -0.00006 -0.00006 2.03330 R26 2.62537 -0.00004 0.00000 -0.00010 -0.00010 2.62527 R27 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R28 2.03305 0.00000 0.00000 0.00003 0.00003 2.03307 R29 2.62541 -0.00001 0.00000 -0.00009 -0.00009 2.62533 R30 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03331 R31 2.03000 0.00001 0.00000 0.00004 0.00004 2.03004 A1 2.06288 0.00000 0.00000 -0.00015 -0.00015 2.06273 A2 2.06287 0.00000 0.00000 -0.00006 -0.00006 2.06280 A3 2.10314 0.00000 0.00000 0.00002 0.00002 2.10316 A4 2.07703 0.00002 0.00000 0.00016 0.00016 2.07718 A5 2.07487 -0.00002 0.00000 -0.00015 -0.00015 2.07472 A6 1.98652 0.00000 0.00000 0.00002 0.00002 1.98654 A7 2.07707 0.00000 0.00000 0.00004 0.00004 2.07710 A8 2.07459 0.00002 0.00000 0.00027 0.00027 2.07486 A9 1.98662 -0.00001 0.00000 -0.00022 -0.00022 1.98640 A10 2.07718 -0.00001 0.00000 -0.00015 -0.00015 2.07703 A11 1.98665 -0.00001 0.00000 -0.00024 -0.00024 1.98641 A12 2.07470 0.00002 0.00000 0.00002 0.00002 2.07472 A13 2.06290 -0.00001 0.00000 -0.00013 -0.00013 2.06277 A14 2.10305 0.00002 0.00000 0.00021 0.00021 2.10325 A15 2.06287 -0.00001 0.00000 -0.00009 -0.00009 2.06277 A16 2.07707 -0.00001 0.00000 -0.00011 -0.00011 2.07695 A17 2.07463 0.00001 0.00000 0.00021 0.00021 2.07484 A18 1.98658 -0.00001 0.00000 -0.00009 -0.00009 1.98649 D1 0.31542 0.00000 0.00000 0.00032 0.00032 0.31574 D2 2.87105 -0.00001 0.00000 0.00036 0.00036 2.87141 D3 3.10282 -0.00001 0.00000 -0.00029 -0.00029 3.10253 D4 -0.62474 -0.00001 0.00000 -0.00024 -0.00024 -0.62498 D5 -0.31558 0.00000 0.00000 -0.00014 -0.00014 -0.31572 D6 -2.87097 -0.00002 0.00000 -0.00024 -0.00024 -2.87121 D7 -3.10298 0.00001 0.00000 0.00048 0.00048 -3.10250 D8 0.62482 -0.00001 0.00000 0.00038 0.00038 0.62520 D9 0.31514 0.00001 0.00000 0.00077 0.00077 0.31591 D10 3.10234 0.00001 0.00000 0.00069 0.00069 3.10302 D11 2.87101 0.00000 0.00000 0.00001 0.00001 2.87102 D12 -0.62498 0.00000 0.00000 -0.00007 -0.00007 -0.62505 D13 -3.10291 0.00000 0.00000 0.00035 0.00035 -3.10256 D14 0.62490 0.00000 0.00000 0.00037 0.00037 0.62526 D15 -0.31571 0.00000 0.00000 0.00026 0.00026 -0.31544 D16 -2.87108 0.00000 0.00000 0.00028 0.00028 -2.87081 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-6.803019D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,11) 2.879 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7769 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R9 R(2,10) 3.1997 -DE/DX = 0.0 ! ! R10 R(3,4) 1.076 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R12 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R13 R(3,10) 2.0205 -DE/DX = 0.0 ! ! R14 R(3,11) 2.6769 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4574 -DE/DX = 0.0 ! ! R16 R(6,7) 1.076 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,11) 2.6767 -DE/DX = 0.0 ! ! R19 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R20 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R21 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R22 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7765 -DE/DX = 0.0 ! ! R24 R(8,14) 2.3921 -DE/DX = 0.0 ! ! R25 R(9,10) 1.076 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0758 -DE/DX = 0.0 ! ! R29 R(11,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(14,15) 1.076 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1941 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1935 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5012 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0048 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8813 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8192 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8651 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8248 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0137 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8264 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8715 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1957 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4958 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1937 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.0072 -DE/DX = 0.0 ! ! A17 A(11,14,16) 118.8674 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8224 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0724 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4991 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7783 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.795 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0815 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4947 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7875 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.7993 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.0562 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7508 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.4967 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8087 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) -177.7836 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) 35.8041 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -18.0886 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -164.5009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045821 -0.317677 0.107191 2 1 0 -0.108361 -0.578349 1.149118 3 6 0 1.181720 0.098402 -0.392756 4 1 0 2.074669 -0.124157 0.164779 5 1 0 1.328491 0.119339 -1.456717 6 6 0 -1.222175 -0.007229 -0.563468 7 1 0 -2.161989 -0.310443 -0.136183 8 1 0 -1.218401 0.007268 -1.637588 9 1 0 2.015529 2.402885 -0.567288 10 6 0 1.075613 2.100237 -0.139796 11 6 0 -0.100781 2.410614 -0.810525 12 1 0 1.071971 2.085926 0.934325 13 1 0 -0.038290 2.671043 -1.852498 14 6 0 -1.328339 1.994438 -0.310445 15 1 0 -2.221387 2.216943 -0.867881 16 1 0 -1.474849 1.973790 0.753548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389218 2.121244 0.000000 4 H 2.130081 2.437382 1.075981 0.000000 5 H 2.127328 3.056417 1.074240 1.801478 0.000000 6 C 1.389234 2.121252 2.412263 3.378342 2.705514 7 H 2.130129 2.437449 3.378369 4.251417 3.756590 8 H 2.127155 3.056283 2.705271 3.756343 2.555764 9 H 3.479303 4.042860 2.456896 2.631608 2.545130 10 C 2.676738 3.199675 2.020542 2.457398 2.392108 11 C 2.879027 3.574096 2.676876 3.479779 2.776746 12 H 2.776855 2.921932 2.392372 2.545992 3.106501 13 H 3.573918 4.424156 3.199648 4.043160 2.921630 14 C 2.676780 3.199673 3.146764 4.036675 3.447996 15 H 3.479677 4.043120 4.036719 5.000324 4.165129 16 H 2.776818 2.921845 3.447964 4.164986 4.022806 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074224 1.801531 0.000000 9 H 4.036260 4.999966 4.164472 0.000000 10 C 3.146544 4.036515 3.447666 1.076005 0.000000 11 C 2.676664 3.479579 2.776541 2.130256 1.389286 12 H 3.447868 4.164981 4.022606 1.801557 1.074223 13 H 3.199425 4.042906 2.921395 2.437590 2.121308 14 C 2.020387 2.457197 2.392120 3.378498 2.412322 15 H 2.457241 2.631841 2.545799 4.251634 3.378453 16 H 2.392240 2.545879 3.106526 3.756524 2.705349 11 12 13 14 15 11 C 0.000000 12 H 2.127269 0.000000 13 H 1.075841 3.056374 0.000000 14 C 1.389309 2.705422 2.121307 0.000000 15 H 2.130204 3.756504 2.437538 1.076001 0.000000 16 H 2.127253 2.555689 3.056361 1.074232 1.801521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412458 -0.001790 0.277658 2 1 0 1.804508 -0.002344 1.279540 3 6 0 0.978661 1.204929 -0.256736 4 1 0 1.303748 2.124044 0.198547 5 1 0 0.824264 1.277048 -1.317374 6 6 0 0.975431 -1.207331 -0.256802 7 1 0 1.298162 -2.127370 0.198320 8 1 0 0.820997 -1.278714 -1.317468 9 1 0 -1.297720 2.127453 -0.198587 10 6 0 -0.975526 1.207353 0.256818 11 6 0 -1.412493 0.001763 -0.277717 12 1 0 -0.821272 1.278875 1.317499 13 1 0 -1.804310 0.002254 -1.279672 14 6 0 -0.978583 -1.204967 0.256797 15 1 0 -1.303607 -2.124177 -0.198387 16 1 0 -0.824459 -1.276812 1.317484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908632 4.0336940 2.4717143 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88004 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48864 1.61265 1.62742 1.67689 Alpha virt. eigenvalues -- 1.77723 1.95841 2.00058 2.28238 2.30817 Alpha virt. eigenvalues -- 2.75425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303787 0.407692 0.438493 -0.044494 -0.049724 0.438382 2 H 0.407692 0.468708 -0.042370 -0.002379 0.002273 -0.042371 3 C 0.438493 -0.042370 5.373132 0.387651 0.397095 -0.112868 4 H -0.044494 -0.002379 0.387651 0.471756 -0.024078 0.003386 5 H -0.049724 0.002273 0.397095 -0.024078 0.474377 0.000555 6 C 0.438382 -0.042371 -0.112868 0.003386 0.000555 5.373192 7 H -0.044484 -0.002378 0.003386 -0.000062 -0.000042 0.387653 8 H -0.049754 0.002275 0.000555 -0.000042 0.001855 0.397098 9 H 0.001084 -0.000016 -0.010558 -0.000292 -0.000564 0.000187 10 C -0.055809 0.000216 0.093235 -0.010533 -0.021011 -0.018455 11 C -0.052650 0.000010 -0.055789 0.001083 -0.006391 -0.055833 12 H -0.006389 0.000397 -0.020990 -0.000562 0.000959 0.000460 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000215 14 C -0.055802 0.000216 -0.018441 0.000187 0.000461 0.093379 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010552 16 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021007 7 8 9 10 11 12 1 C -0.044484 -0.049754 0.001084 -0.055809 -0.052650 -0.006389 2 H -0.002378 0.002275 -0.000016 0.000216 0.000010 0.000397 3 C 0.003386 0.000555 -0.010558 0.093235 -0.055789 -0.020990 4 H -0.000062 -0.000042 -0.000292 -0.010533 0.001083 -0.000562 5 H -0.000042 0.001855 -0.000564 -0.021011 -0.006391 0.000959 6 C 0.387653 0.397098 0.000187 -0.018455 -0.055833 0.000460 7 H 0.471743 -0.024066 0.000000 0.000187 0.001083 -0.000011 8 H -0.024066 0.474399 -0.000011 0.000461 -0.006393 -0.000005 9 H 0.000000 -0.000011 0.471745 0.387638 -0.044474 -0.024068 10 C 0.000187 0.000461 0.387638 5.373145 0.438515 0.397091 11 C 0.001083 -0.006393 -0.044474 0.438515 5.303797 -0.049736 12 H -0.000011 -0.000005 -0.024068 0.397091 -0.049736 0.474361 13 H -0.000016 0.000398 -0.002376 -0.042365 0.407686 0.002274 14 C -0.010549 -0.021013 0.003385 -0.112868 0.438394 0.000554 15 H -0.000292 -0.000563 -0.000062 0.003386 -0.044476 -0.000042 16 H -0.000563 0.000959 -0.000042 0.000556 -0.049739 0.001856 13 14 15 16 1 C 0.000010 -0.055802 0.001083 -0.006387 2 H 0.000004 0.000216 -0.000016 0.000398 3 C 0.000217 -0.018441 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000461 -0.000011 -0.000005 6 C 0.000215 0.093379 -0.010552 -0.021007 7 H -0.000016 -0.010549 -0.000292 -0.000563 8 H 0.000398 -0.021013 -0.000563 0.000959 9 H -0.002376 0.003385 -0.000062 -0.000042 10 C -0.042365 -0.112868 0.003386 0.000556 11 C 0.407686 0.438394 -0.044476 -0.049739 12 H 0.002274 0.000554 -0.000042 0.001856 13 H 0.468714 -0.042370 -0.002377 0.002274 14 C -0.042370 5.373129 0.387645 0.397081 15 H -0.002377 0.387645 0.471748 -0.024069 16 H 0.002274 0.397081 -0.024069 0.474394 Mulliken atomic charges: 1 1 C -0.225037 2 H 0.207340 3 C -0.433396 4 H 0.218406 5 H 0.223852 6 C -0.433422 7 H 0.218410 8 H 0.223846 9 H 0.218424 10 C -0.433388 11 C -0.225085 12 H 0.223849 13 H 0.207330 14 C -0.433386 15 H 0.218413 16 H 0.223844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017697 2 H 0.000000 3 C 0.008862 4 H 0.000000 5 H 0.000000 6 C 0.008834 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008885 11 C -0.017755 12 H 0.000000 13 H 0.000000 14 C 0.008871 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0002 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6424 ZZ= -36.8765 XY= 0.0123 XZ= 2.0261 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3220 ZZ= 2.0879 XY= 0.0123 XZ= 2.0261 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0064 YYY= 0.0019 ZZZ= 0.0003 XYY= 0.0011 XXY= -0.0028 XXZ= 0.0019 XZZ= -0.0011 YZZ= 0.0013 YYZ= -0.0011 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6373 YYYY= -308.2033 ZZZZ= -86.4983 XXXY= 0.0852 XXXZ= 13.2414 YYYX= 0.0283 YYYZ= -0.0192 ZZZX= 2.6560 ZZZY= -0.0045 XXYY= -111.4777 XXZZ= -73.4631 YYZZ= -68.8255 XXYZ= -0.0062 YYXZ= 4.0269 ZZXY= 0.0025 N-N= 2.317613586869D+02 E-N=-1.001863699938D+03 KE= 2.312268662849D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,4,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07585861 B2=1.38921827 B3=1.07598146 B4=1.07424014 B5=1.38923394 B6=1.07599331 B7=1.07422407 B8=2.45689649 B9=2.02054156 B10=1.38928582 B11=1.074223 B12=1.07584141 B13=1.3893094 B14=1.07600147 B15=1.07423194 A1=118.19407947 A2=119.00481804 A3=118.88134407 A4=120.50116154 A5=119.00710171 A6=118.86509629 A7=127.32746841 A8=101.84568553 A9=101.85081455 A10=96.43997933 A11=118.19566377 A12=120.49578984 A13=119.00718861 A14=118.86735108 D1=18.07243332 D2=164.4991444 D3=177.77832085 D4=-177.78754902 D5=35.79928044 D6=67.30973394 D7=68.4593165 D8=-54.97665824 D9=66.36768604 D10=-91.22860036 D11=68.46600013 D12=-177.78358313 D13=35.80407785 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Chair Guess Opt and Freq|| 0,1|C,-0.0458210773,-0.3176774917,0.1071914789|H,-0.108361092,-0.57834 93531,1.1491179052|C,1.1817201075,0.0984022899,-0.3927561804|H,2.07466 88794,-0.1241571582,0.1647793664|H,1.3284906391,0.1193394716,-1.456716 6656|C,-1.222175008,-0.0072291687,-0.5634680638|H,-2.161988952,-0.3104 42637,-0.1361825098|H,-1.2184011478,0.0072677783,-1.6375876843|H,2.015 5289822,2.4028852937,-0.567287641|C,1.0756133829,2.1002366451,-0.13979 61352|C,-0.1007807498,2.410613968,-0.8105254705|H,1.07197087,2.0859264 615,0.9343253702|H,-0.0382899571,2.671043004,-1.8524978121|C,-1.328338 5484,1.9944379832,-0.3104454609|H,-2.2213873481,2.2169425785,-0.867881 2953|H,-1.4748492029,1.9737897269,0.753548211||Version=IA32W-G03RevE.0 1|State=1-A|HF=-231.6193224|RMSD=8.657e-009|RMSF=1.678e-005|Thermal=0. |Dipole=0.0001024,-0.000158,0.0000429|PG=C01 [X(C6H10)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 15:17:49 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------ Chair Guess Opt and Freq ------------------------ Redundant internal coordinates taken from checkpoint file: H:\Comp Labs\chairguess1ts.chk Charge = 0 Multiplicity = 1 C,0,-0.0458210773,-0.3176774917,0.1071914789 H,0,-0.108361092,-0.5783493531,1.1491179052 C,0,1.1817201075,0.0984022899,-0.3927561804 H,0,2.0746688794,-0.1241571582,0.1647793664 H,0,1.3284906391,0.1193394716,-1.4567166656 C,0,-1.222175008,-0.0072291687,-0.5634680638 H,0,-2.161988952,-0.310442637,-0.1361825098 H,0,-1.2184011478,0.0072677783,-1.6375876843 H,0,2.0155289822,2.4028852937,-0.567287641 C,0,1.0756133829,2.1002366451,-0.1397961352 C,0,-0.1007807498,2.410613968,-0.8105254705 H,0,1.07197087,2.0859264615,0.9343253702 H,0,-0.0382899571,2.671043004,-1.8524978121 C,0,-1.3283385484,1.9944379832,-0.3104454609 H,0,-2.2213873481,2.2169425785,-0.8678812953 H,0,-1.4748492029,1.9737897269,0.753548211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.879 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.7769 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7768 calculate D2E/DX2 analytically ! ! R9 R(2,10) 3.1997 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.4569 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.0205 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.6769 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4574 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,11) 2.6767 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.4572 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.7765 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.3921 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.0758 calculate D2E/DX2 analytically ! ! R29 R(11,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1941 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1935 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5012 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0048 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8813 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8192 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0071 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8651 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8248 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0137 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8264 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8715 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 118.1957 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 120.4958 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1937 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 119.0072 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 118.8674 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8224 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0724 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4991 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7783 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.795 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.0815 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.4947 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7875 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.7993 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 18.0562 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 177.7508 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 164.4967 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -35.8087 calculate D2E/DX2 analytically ! ! D13 D(10,11,14,15) -177.7836 calculate D2E/DX2 analytically ! ! D14 D(10,11,14,16) 35.8041 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -18.0886 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -164.5009 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045821 -0.317677 0.107191 2 1 0 -0.108361 -0.578349 1.149118 3 6 0 1.181720 0.098402 -0.392756 4 1 0 2.074669 -0.124157 0.164779 5 1 0 1.328491 0.119339 -1.456717 6 6 0 -1.222175 -0.007229 -0.563468 7 1 0 -2.161989 -0.310443 -0.136183 8 1 0 -1.218401 0.007268 -1.637588 9 1 0 2.015529 2.402885 -0.567288 10 6 0 1.075613 2.100237 -0.139796 11 6 0 -0.100781 2.410614 -0.810525 12 1 0 1.071971 2.085926 0.934325 13 1 0 -0.038290 2.671043 -1.852498 14 6 0 -1.328339 1.994438 -0.310445 15 1 0 -2.221387 2.216943 -0.867881 16 1 0 -1.474849 1.973790 0.753548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389218 2.121244 0.000000 4 H 2.130081 2.437382 1.075981 0.000000 5 H 2.127328 3.056417 1.074240 1.801478 0.000000 6 C 1.389234 2.121252 2.412263 3.378342 2.705514 7 H 2.130129 2.437449 3.378369 4.251417 3.756590 8 H 2.127155 3.056283 2.705271 3.756343 2.555764 9 H 3.479303 4.042860 2.456896 2.631608 2.545130 10 C 2.676738 3.199675 2.020542 2.457398 2.392108 11 C 2.879027 3.574096 2.676876 3.479779 2.776746 12 H 2.776855 2.921932 2.392372 2.545992 3.106501 13 H 3.573918 4.424156 3.199648 4.043160 2.921630 14 C 2.676780 3.199673 3.146764 4.036675 3.447996 15 H 3.479677 4.043120 4.036719 5.000324 4.165129 16 H 2.776818 2.921845 3.447964 4.164986 4.022806 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074224 1.801531 0.000000 9 H 4.036260 4.999966 4.164472 0.000000 10 C 3.146544 4.036515 3.447666 1.076005 0.000000 11 C 2.676664 3.479579 2.776541 2.130256 1.389286 12 H 3.447868 4.164981 4.022606 1.801557 1.074223 13 H 3.199425 4.042906 2.921395 2.437590 2.121308 14 C 2.020387 2.457197 2.392120 3.378498 2.412322 15 H 2.457241 2.631841 2.545799 4.251634 3.378453 16 H 2.392240 2.545879 3.106526 3.756524 2.705349 11 12 13 14 15 11 C 0.000000 12 H 2.127269 0.000000 13 H 1.075841 3.056374 0.000000 14 C 1.389309 2.705422 2.121307 0.000000 15 H 2.130204 3.756504 2.437538 1.076001 0.000000 16 H 2.127253 2.555689 3.056361 1.074232 1.801521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412458 -0.001790 0.277658 2 1 0 1.804508 -0.002344 1.279540 3 6 0 0.978661 1.204929 -0.256736 4 1 0 1.303748 2.124044 0.198547 5 1 0 0.824264 1.277048 -1.317374 6 6 0 0.975431 -1.207331 -0.256802 7 1 0 1.298162 -2.127370 0.198320 8 1 0 0.820997 -1.278714 -1.317468 9 1 0 -1.297720 2.127453 -0.198587 10 6 0 -0.975526 1.207353 0.256818 11 6 0 -1.412493 0.001763 -0.277717 12 1 0 -0.821272 1.278875 1.317499 13 1 0 -1.804310 0.002254 -1.279672 14 6 0 -0.978583 -1.204967 0.256797 15 1 0 -1.303607 -2.124177 -0.198387 16 1 0 -0.824459 -1.276812 1.317484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908632 4.0336940 2.4717143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613586869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Comp Labs\chairguess1ts.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322443 A.U. after 1 cycles Convg = 0.3576D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88004 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48864 1.61265 1.62742 1.67689 Alpha virt. eigenvalues -- 1.77723 1.95841 2.00058 2.28238 2.30817 Alpha virt. eigenvalues -- 2.75425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303788 0.407692 0.438493 -0.044494 -0.049724 0.438382 2 H 0.407692 0.468708 -0.042370 -0.002379 0.002273 -0.042371 3 C 0.438493 -0.042370 5.373132 0.387651 0.397095 -0.112868 4 H -0.044494 -0.002379 0.387651 0.471756 -0.024078 0.003386 5 H -0.049724 0.002273 0.397095 -0.024078 0.474377 0.000555 6 C 0.438382 -0.042371 -0.112868 0.003386 0.000555 5.373191 7 H -0.044484 -0.002378 0.003386 -0.000062 -0.000042 0.387653 8 H -0.049754 0.002275 0.000555 -0.000042 0.001855 0.397098 9 H 0.001084 -0.000016 -0.010558 -0.000292 -0.000564 0.000187 10 C -0.055809 0.000216 0.093235 -0.010533 -0.021011 -0.018455 11 C -0.052650 0.000010 -0.055789 0.001083 -0.006391 -0.055833 12 H -0.006389 0.000397 -0.020990 -0.000562 0.000959 0.000460 13 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000215 14 C -0.055802 0.000216 -0.018441 0.000187 0.000461 0.093379 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010552 16 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021007 7 8 9 10 11 12 1 C -0.044484 -0.049754 0.001084 -0.055809 -0.052650 -0.006389 2 H -0.002378 0.002275 -0.000016 0.000216 0.000010 0.000397 3 C 0.003386 0.000555 -0.010558 0.093235 -0.055789 -0.020990 4 H -0.000062 -0.000042 -0.000292 -0.010533 0.001083 -0.000562 5 H -0.000042 0.001855 -0.000564 -0.021011 -0.006391 0.000959 6 C 0.387653 0.397098 0.000187 -0.018455 -0.055833 0.000460 7 H 0.471743 -0.024066 0.000000 0.000187 0.001083 -0.000011 8 H -0.024066 0.474399 -0.000011 0.000461 -0.006393 -0.000005 9 H 0.000000 -0.000011 0.471745 0.387638 -0.044474 -0.024068 10 C 0.000187 0.000461 0.387638 5.373145 0.438515 0.397091 11 C 0.001083 -0.006393 -0.044474 0.438515 5.303797 -0.049736 12 H -0.000011 -0.000005 -0.024068 0.397091 -0.049736 0.474361 13 H -0.000016 0.000398 -0.002376 -0.042365 0.407686 0.002274 14 C -0.010549 -0.021013 0.003385 -0.112868 0.438393 0.000554 15 H -0.000292 -0.000563 -0.000062 0.003386 -0.044476 -0.000042 16 H -0.000563 0.000959 -0.000042 0.000556 -0.049739 0.001856 13 14 15 16 1 C 0.000010 -0.055802 0.001083 -0.006387 2 H 0.000004 0.000216 -0.000016 0.000398 3 C 0.000217 -0.018441 0.000187 0.000461 4 H -0.000016 0.000187 0.000000 -0.000011 5 H 0.000398 0.000461 -0.000011 -0.000005 6 C 0.000215 0.093379 -0.010552 -0.021007 7 H -0.000016 -0.010549 -0.000292 -0.000563 8 H 0.000398 -0.021013 -0.000563 0.000959 9 H -0.002376 0.003385 -0.000062 -0.000042 10 C -0.042365 -0.112868 0.003386 0.000556 11 C 0.407686 0.438393 -0.044476 -0.049739 12 H 0.002274 0.000554 -0.000042 0.001856 13 H 0.468714 -0.042370 -0.002377 0.002274 14 C -0.042370 5.373129 0.387645 0.397081 15 H -0.002377 0.387645 0.471748 -0.024069 16 H 0.002274 0.397081 -0.024069 0.474394 Mulliken atomic charges: 1 1 C -0.225038 2 H 0.207340 3 C -0.433396 4 H 0.218406 5 H 0.223852 6 C -0.433422 7 H 0.218410 8 H 0.223846 9 H 0.218424 10 C -0.433388 11 C -0.225085 12 H 0.223849 13 H 0.207330 14 C -0.433386 15 H 0.218413 16 H 0.223844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017697 2 H 0.000000 3 C 0.008862 4 H 0.000000 5 H 0.000000 6 C 0.008834 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008885 11 C -0.017755 12 H 0.000000 13 H 0.000000 14 C 0.008871 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212386 2 H 0.027445 3 C 0.084192 4 H 0.018028 5 H -0.009711 6 C 0.084073 7 H 0.018032 8 H -0.009727 9 H 0.018053 10 C 0.084142 11 C -0.212482 12 H -0.009700 13 H 0.027461 14 C 0.084306 15 H 0.018003 16 H -0.009729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184941 2 H 0.000000 3 C 0.092509 4 H 0.000000 5 H 0.000000 6 C 0.092378 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092495 11 C -0.185021 12 H 0.000000 13 H 0.000000 14 C 0.092579 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0002 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3743 YY= -35.6424 ZZ= -36.8765 XY= 0.0123 XZ= 2.0261 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3220 ZZ= 2.0879 XY= 0.0123 XZ= 2.0261 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0064 YYY= 0.0019 ZZZ= 0.0003 XYY= 0.0011 XXY= -0.0028 XXZ= 0.0019 XZZ= -0.0011 YZZ= 0.0013 YYZ= -0.0011 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6373 YYYY= -308.2033 ZZZZ= -86.4983 XXXY= 0.0852 XXXZ= 13.2414 YYYX= 0.0283 YYYZ= -0.0192 ZZZX= 2.6560 ZZZY= -0.0045 XXYY= -111.4777 XXZZ= -73.4631 YYZZ= -68.8255 XXYZ= -0.0062 YYXZ= 4.0269 ZZXY= 0.0025 N-N= 2.317613586869D+02 E-N=-1.001863700002D+03 KE= 2.312268663140D+02 Exact polarizability: 64.161 0.012 70.938 5.803 -0.009 49.762 Approx polarizability: 63.866 0.010 69.190 7.400 -0.011 45.875 Full mass-weighted force constant matrix: Low frequencies --- -817.9733 -3.3846 -2.5056 0.0003 0.0005 0.0010 Low frequencies --- 2.3941 209.5363 395.9963 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0440079 2.5573737 0.4526814 Diagonal vibrational hyperpolarizability: 0.0065512 -0.0128951 0.0034662 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9733 209.5362 395.9963 Red. masses -- 9.8846 2.2190 6.7651 Frc consts -- 3.8966 0.0574 0.6250 IR Inten -- 5.8576 1.5756 0.0000 Raman Activ -- 0.0001 0.0000 16.9163 Depolar (P) -- 0.3254 0.6974 0.3837 Depolar (U) -- 0.4911 0.8218 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.04 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 10 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 11 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1988 422.0462 497.1063 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3552 0.0000 Raman Activ -- 17.2205 0.0000 3.8803 Depolar (P) -- 0.7500 0.6097 0.5425 Depolar (U) -- 0.8571 0.7575 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 10 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1161 574.8235 876.2080 Red. masses -- 1.5775 2.6375 1.6022 Frc consts -- 0.2592 0.5135 0.7247 IR Inten -- 1.2916 0.0000 171.2185 Raman Activ -- 0.0000 36.2075 0.0306 Depolar (P) -- 0.6953 0.7495 0.7251 Depolar (U) -- 0.8203 0.8568 0.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 9 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 10 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.30 0.00 0.17 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.34 0.03 0.10 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6684 905.2237 909.6649 Red. masses -- 1.3918 1.1815 1.1447 Frc consts -- 0.6302 0.5704 0.5581 IR Inten -- 0.5354 30.2058 0.0055 Raman Activ -- 9.7219 0.0001 0.7407 Depolar (P) -- 0.7223 0.7415 0.7500 Depolar (U) -- 0.8387 0.8516 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.29 0.02 -0.15 -0.42 0.02 0.17 -0.20 -0.11 0.25 5 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.19 -0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 8 1 -0.13 0.06 0.03 0.18 0.03 -0.05 -0.29 0.20 0.07 9 1 -0.32 0.02 0.16 0.42 0.02 -0.16 -0.21 0.11 0.26 10 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.28 -0.20 -0.07 13 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 -0.33 -0.02 0.16 -0.42 0.02 0.16 0.21 0.11 -0.26 16 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.28 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1750 1087.1770 1097.1284 Red. masses -- 1.2972 1.9465 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4790 0.0002 38.3994 Raman Activ -- 0.0000 36.3982 0.0003 Depolar (P) -- 0.2469 0.1283 0.1741 Depolar (U) -- 0.3961 0.2273 0.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 9 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 10 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 11 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 12 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 14 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4338 1135.3625 1137.3108 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0000 4.2844 2.7779 Raman Activ -- 3.5591 0.0000 0.0000 Depolar (P) -- 0.7500 0.6003 0.6951 Depolar (U) -- 0.8571 0.7502 0.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 4 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.10 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 10 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9221 1221.9622 1247.3338 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9782 12.5988 7.7116 Depolar (P) -- 0.6644 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 5 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 10 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 11 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1276 1367.8186 1391.5708 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2698 1.6088 2.1359 IR Inten -- 6.2049 2.9370 0.0000 Raman Activ -- 0.0000 0.0001 23.8876 Depolar (P) -- 0.3656 0.6760 0.2107 Depolar (U) -- 0.5354 0.8067 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 10 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 11 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8547 1414.4346 1575.2105 Red. masses -- 1.3654 1.9620 1.4006 Frc consts -- 1.6036 2.3127 2.0476 IR Inten -- 0.0000 1.1728 4.9117 Raman Activ -- 26.1129 0.0005 0.0000 Depolar (P) -- 0.7500 0.6306 0.7019 Depolar (U) -- 0.8571 0.7735 0.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 10 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9408 1677.6916 1679.4359 Red. masses -- 1.2440 1.4323 1.2232 Frc consts -- 1.8904 2.3752 2.0326 IR Inten -- 0.0000 0.1985 11.5281 Raman Activ -- 18.3176 0.0002 0.0089 Depolar (P) -- 0.7500 0.7441 0.7474 Depolar (U) -- 0.8571 0.8533 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 -0.11 -0.33 -0.03 -0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 9 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.33 10 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 11 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 12 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.33 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.08 -0.34 -0.05 31 32 33 A A A Frequencies -- 1680.6780 1731.9902 3299.1993 Red. masses -- 1.2186 2.5171 1.0605 Frc consts -- 2.0280 4.4488 6.8008 IR Inten -- 0.0055 0.0000 18.9683 Raman Activ -- 18.7407 3.3319 0.0196 Depolar (P) -- 0.7470 0.7500 0.5352 Depolar (U) -- 0.8552 0.8571 0.6972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.31 0.16 5 1 0.08 0.33 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 6 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 8 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 9 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.11 -0.32 0.16 10 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 11 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 12 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 14 6 -0.01 0.05 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.05 -0.15 0.32 0.03 -0.02 0.22 0.11 0.33 0.17 16 1 -0.07 -0.31 -0.04 -0.04 -0.32 -0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6997 3303.9970 3306.0677 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.0069 0.0016 42.1747 Raman Activ -- 48.7471 148.9446 0.0036 Depolar (P) -- 0.7500 0.2695 0.4372 Depolar (U) -- 0.8571 0.4246 0.6084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.06 0.01 0.33 9 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 12 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.05 0.01 0.33 13 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9069 3319.4960 3372.5553 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4696 IR Inten -- 26.5737 0.0165 6.2121 Raman Activ -- 0.2241 320.0499 0.0003 Depolar (P) -- 0.1141 0.1412 0.6812 Depolar (U) -- 0.2048 0.2474 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.24 0.00 0.59 0.20 0.00 0.50 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 10 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 12 1 -0.03 -0.01 -0.21 0.04 0.02 0.27 0.06 0.03 0.36 13 1 0.23 0.00 0.57 -0.21 0.00 -0.53 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.03 0.01 -0.21 0.04 -0.02 0.27 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1816 3378.5483 3383.0621 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4997 IR Inten -- 0.0001 0.0001 43.2877 Raman Activ -- 124.5780 93.2402 0.0005 Depolar (P) -- 0.6447 0.7494 0.3709 Depolar (U) -- 0.7840 0.8568 0.5411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.30 0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 7 1 0.09 -0.26 0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 8 1 0.05 0.03 0.32 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 9 1 -0.09 0.26 -0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 10 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.05 -0.03 -0.32 0.06 0.03 0.40 -0.06 -0.03 -0.36 13 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.30 -0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.11587 447.41649 730.15771 X 0.99990 0.00083 0.01382 Y -0.00083 1.00000 -0.00002 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11862 Rotational constants (GHZ): 4.59086 4.03369 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.3 (Joules/Mol) 95.77253 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.75 603.13 607.23 715.22 (Kelvin) 759.84 827.04 1260.67 1261.33 1302.41 1308.80 1466.36 1564.20 1578.52 1593.35 1633.53 1636.33 1676.06 1758.13 1794.63 1823.11 1967.98 2002.16 2031.34 2035.05 2266.37 2310.59 2413.82 2416.33 2418.12 2491.94 4746.81 4747.53 4753.71 4756.69 4772.28 4776.01 4852.35 4860.44 4860.97 4867.47 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812977D-57 -57.089922 -131.454403 Total V=0 0.129345D+14 13.111751 30.190922 Vib (Bot) 0.216825D-69 -69.663890 -160.407035 Vib (Bot) 1 0.948061D+00 -0.023164 -0.053336 Vib (Bot) 2 0.451411D+00 -0.345428 -0.795377 Vib (Bot) 3 0.419125D+00 -0.377656 -0.869585 Vib (Bot) 4 0.415392D+00 -0.381542 -0.878533 Vib (Bot) 5 0.331468D+00 -0.479559 -1.104225 Vib (Bot) 6 0.303360D+00 -0.518041 -1.192834 Vib (Bot) 7 0.266467D+00 -0.574357 -1.322506 Vib (V=0) 0.344971D+01 0.537782 1.238290 Vib (V=0) 1 0.157183D+01 0.196406 0.452241 Vib (V=0) 2 0.117363D+01 0.069530 0.160098 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115004D+01 0.060712 0.139796 Vib (V=0) 5 0.109989D+01 0.041350 0.095212 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108171 11.761998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020414 -0.000031759 0.000024206 2 1 0.000003930 0.000006646 -0.000005520 3 6 0.000003224 -0.000007783 -0.000000619 4 1 0.000011444 0.000014843 0.000004377 5 1 -0.000007422 -0.000014175 0.000002690 6 6 -0.000039631 0.000028310 -0.000019194 7 1 -0.000002546 0.000006350 -0.000006707 8 1 -0.000019650 -0.000009807 -0.000012319 9 1 -0.000016579 0.000023822 0.000013823 10 6 -0.000015395 0.000014112 -0.000043383 11 6 0.000031596 -0.000005911 0.000037465 12 1 0.000011125 -0.000003423 0.000008886 13 1 0.000001992 -0.000004461 -0.000005099 14 6 0.000025849 -0.000009083 -0.000009345 15 1 0.000004371 -0.000010773 0.000005168 16 1 -0.000012722 0.000003093 0.000005572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043383 RMS 0.000016788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058448 RMS 0.000013207 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04864 0.00863 0.01004 0.01350 0.01533 Eigenvalues --- 0.01891 0.02336 0.02645 0.03106 0.03262 Eigenvalues --- 0.03457 0.04042 0.04205 0.04906 0.05622 Eigenvalues --- 0.06848 0.09329 0.11819 0.12258 0.12482 Eigenvalues --- 0.12594 0.13457 0.14355 0.15997 0.16538 Eigenvalues --- 0.18361 0.18934 0.24077 0.33263 0.35268 Eigenvalues --- 0.35895 0.36145 0.37278 0.38078 0.39082 Eigenvalues --- 0.39533 0.39658 0.40092 0.44368 0.48413 Eigenvalues --- 0.49833 0.519171000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00468 -0.14281 0.13829 0.11526 -0.01858 R6 R7 R8 R9 R10 1 -0.04347 -0.13165 0.07326 0.06932 -0.01634 R11 R12 R13 R14 R15 1 -0.00740 0.19948 0.40910 0.12203 0.19947 R16 R17 R18 R19 R20 1 0.01595 0.01089 -0.13134 -0.37526 -0.19714 R21 R22 R23 R24 R25 1 -0.10083 -0.20091 0.07774 -0.09751 -0.01588 R26 R27 R28 R29 R30 1 -0.14125 -0.00597 -0.00035 0.13857 0.01575 R31 A1 A2 A3 A4 1 0.01129 0.01334 -0.01382 -0.00208 0.06655 A5 A6 A7 A8 A9 1 0.06342 0.02181 -0.06142 -0.07059 -0.01424 A10 A11 A12 A13 A14 1 0.06360 0.01715 0.06447 0.02378 -0.00589 A15 A16 A17 A18 D1 1 -0.01654 -0.06080 -0.07079 -0.01490 -0.14973 D2 D3 D4 D5 D6 1 0.13565 -0.16053 0.12484 -0.17311 0.09948 D7 D8 D9 D10 D11 1 -0.16769 0.10490 -0.15950 -0.15849 0.11243 D12 D13 D14 D15 D16 1 0.11344 -0.17082 0.10245 -0.16181 0.11145 Angle between quadratic step and forces= 62.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017807 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62524 0.00002 0.00000 0.00009 0.00009 2.62534 R3 2.62527 0.00006 0.00000 0.00007 0.00007 2.62534 R4 5.05830 0.00001 0.00000 0.00004 0.00004 5.05834 R5 5.44057 -0.00001 0.00000 -0.00003 -0.00003 5.44054 R6 5.24749 0.00000 0.00000 0.00004 0.00004 5.24753 R7 5.05838 0.00000 0.00000 -0.00004 -0.00004 5.05834 R8 5.24743 0.00000 0.00000 0.00010 0.00010 5.24753 R9 6.04651 0.00000 0.00000 -0.00031 -0.00031 6.04620 R10 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 4.64286 0.00002 0.00000 0.00045 0.00045 4.64331 R13 3.81827 0.00001 0.00000 -0.00021 -0.00021 3.81806 R14 5.05856 0.00000 0.00000 -0.00022 -0.00022 5.05834 R15 4.64381 -0.00001 0.00000 -0.00050 -0.00050 4.64331 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R18 5.05816 0.00000 0.00000 0.00018 0.00018 5.05834 R19 3.81798 -0.00001 0.00000 0.00008 0.00008 3.81806 R20 4.64351 -0.00002 0.00000 -0.00020 -0.00020 4.64331 R21 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R22 4.64343 -0.00001 0.00000 -0.00012 -0.00012 4.64331 R23 5.24690 0.00002 0.00000 0.00063 0.00063 5.24753 R24 4.52045 0.00000 0.00000 0.00025 0.00025 4.52070 R25 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R26 2.62537 -0.00004 0.00000 -0.00003 -0.00003 2.62534 R27 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R28 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R29 2.62541 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R30 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R31 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A2 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A3 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07703 0.00002 0.00000 0.00005 0.00005 2.07708 A5 2.07487 -0.00002 0.00000 -0.00013 -0.00013 2.07474 A6 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A7 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A8 2.07459 0.00002 0.00000 0.00016 0.00016 2.07474 A9 1.98662 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A10 2.07718 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A11 1.98665 -0.00001 0.00000 -0.00013 -0.00013 1.98651 A12 2.07470 0.00002 0.00000 0.00005 0.00005 2.07474 A13 2.06290 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A14 2.10305 0.00002 0.00000 0.00009 0.00009 2.10314 A15 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A16 2.07707 -0.00001 0.00000 0.00001 0.00001 2.07707 A17 2.07463 0.00001 0.00000 0.00012 0.00012 2.07474 A18 1.98658 -0.00001 0.00000 -0.00006 -0.00006 1.98651 D1 0.31542 0.00000 0.00000 0.00014 0.00014 0.31556 D2 2.87105 -0.00001 0.00000 -0.00002 -0.00002 2.87103 D3 3.10282 -0.00001 0.00000 -0.00013 -0.00013 3.10268 D4 -0.62474 -0.00001 0.00000 -0.00029 -0.00029 -0.62503 D5 -0.31558 0.00000 0.00000 0.00002 0.00002 -0.31556 D6 -2.87097 -0.00002 0.00000 -0.00006 -0.00006 -2.87103 D7 -3.10298 0.00001 0.00000 0.00029 0.00029 -3.10268 D8 0.62482 -0.00001 0.00000 0.00022 0.00022 0.62503 D9 0.31514 0.00001 0.00000 0.00042 0.00042 0.31556 D10 3.10234 0.00001 0.00000 0.00035 0.00035 3.10268 D11 2.87101 0.00000 0.00000 0.00003 0.00003 2.87103 D12 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D13 -3.10291 0.00000 0.00000 0.00023 0.00023 -3.10268 D14 0.62490 0.00000 0.00000 0.00013 0.00013 0.62503 D15 -0.31571 0.00000 0.00000 0.00014 0.00014 -0.31556 D16 -2.87108 0.00000 0.00000 0.00005 0.00005 -2.87103 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-3.441160D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,11) 2.879 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7769 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R9 R(2,10) 3.1997 -DE/DX = 0.0 ! ! R10 R(3,4) 1.076 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R12 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R13 R(3,10) 2.0205 -DE/DX = 0.0 ! ! R14 R(3,11) 2.6769 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4574 -DE/DX = 0.0 ! ! R16 R(6,7) 1.076 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,11) 2.6767 -DE/DX = 0.0 ! ! R19 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R20 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R21 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R22 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7765 -DE/DX = 0.0 ! ! R24 R(8,14) 2.3921 -DE/DX = 0.0 ! ! R25 R(9,10) 1.076 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0758 -DE/DX = 0.0 ! ! R29 R(11,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(14,15) 1.076 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1941 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1935 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5012 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0048 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8813 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8192 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8651 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8248 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0137 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8264 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8715 -DE/DX = 0.0 ! ! A13 A(10,11,13) 118.1957 -DE/DX = 0.0 ! ! A14 A(10,11,14) 120.4958 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1937 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.0072 -DE/DX = 0.0 ! ! A17 A(11,14,16) 118.8674 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8224 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0724 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4991 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7783 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.795 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0815 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.4947 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7875 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.7993 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 18.0562 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 177.7508 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 164.4967 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -35.8087 -DE/DX = 0.0 ! ! D13 D(10,11,14,15) -177.7836 -DE/DX = 0.0 ! ! D14 D(10,11,14,16) 35.8041 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -18.0886 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -164.5009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|22-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair Guess Opt and Fr eq||0,1|C,-0.0458210773,-0.3176774917,0.1071914789|H,-0.108361092,-0.5 783493531,1.1491179052|C,1.1817201075,0.0984022899,-0.3927561804|H,2.0 746688794,-0.1241571582,0.1647793664|H,1.3284906391,0.1193394716,-1.45 67166656|C,-1.222175008,-0.0072291687,-0.5634680638|H,-2.161988952,-0. 310442637,-0.1361825098|H,-1.2184011478,0.0072677783,-1.6375876843|H,2 .0155289822,2.4028852937,-0.567287641|C,1.0756133829,2.1002366451,-0.1 397961352|C,-0.1007807498,2.410613968,-0.8105254705|H,1.07197087,2.085 9264615,0.9343253702|H,-0.0382899571,2.671043004,-1.8524978121|C,-1.32 83385484,1.9944379832,-0.3104454609|H,-2.2213873481,2.2169425785,-0.86 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 15:18:11 2011.