Entering Link 1 = C:\G09W\l1.exe PID= 3628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Transition state\chair ts opt redundant part 2.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07083 -1.2075 0.25401 H -0.89549 -1.27444 1.31038 H -1.3587 -2.12872 -0.21766 C -1.44035 0.00035 -0.30482 C -1.06992 1.20849 0.25332 H -1.8035 0.00022 -1.31768 H -1.35726 2.12951 -0.21906 H -0.89529 1.27606 1.3098 C 1.07097 1.20766 -0.25329 H 0.89632 1.27541 -1.30976 H 1.35914 2.12844 0.21908 C 1.44044 -0.0008 0.30481 C 1.06971 -1.20829 -0.25401 H 1.80378 -0.00127 1.31759 H 1.35689 -2.12982 0.21745 H 0.89398 -1.27486 -1.31031 The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3812 estimate D2E/DX2 ! ! R4 R(1,12) 2.7866 estimate D2E/DX2 ! ! R5 R(1,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5973 estimate D2E/DX2 ! ! R7 R(1,16) 2.5124 estimate D2E/DX2 ! ! R8 R(2,12) 2.8443 estimate D2E/DX2 ! ! R9 R(2,13) 2.5127 estimate D2E/DX2 ! ! R10 R(3,13) 2.5972 estimate D2E/DX2 ! ! R11 R(4,5) 1.3814 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.7869 estimate D2E/DX2 ! ! R14 R(4,10) 2.8453 estimate D2E/DX2 ! ! R15 R(4,13) 2.7864 estimate D2E/DX2 ! ! R16 R(4,16) 2.8436 estimate D2E/DX2 ! ! R17 R(5,7) 1.0742 estimate D2E/DX2 ! ! R18 R(5,8) 1.0729 estimate D2E/DX2 ! ! R19 R(5,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,10) 2.5127 estimate D2E/DX2 ! ! R21 R(5,11) 2.5977 estimate D2E/DX2 ! ! R22 R(5,12) 2.7869 estimate D2E/DX2 ! ! R23 R(7,9) 2.5976 estimate D2E/DX2 ! ! R24 R(8,9) 2.5128 estimate D2E/DX2 ! ! R25 R(8,12) 2.8453 estimate D2E/DX2 ! ! R26 R(9,10) 1.0729 estimate D2E/DX2 ! ! R27 R(9,11) 1.0742 estimate D2E/DX2 ! ! R28 R(9,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.3812 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0742 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9989 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7778 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0385 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.9774 estimate D2E/DX2 ! ! A5 A(1,4,6) 118.1014 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.0953 estimate D2E/DX2 ! ! A7 A(4,5,7) 120.028 estimate D2E/DX2 ! ! A8 A(4,5,8) 119.772 estimate D2E/DX2 ! ! A9 A(7,5,8) 114.9947 estimate D2E/DX2 ! ! A10 A(10,9,11) 114.9928 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.7732 estimate D2E/DX2 ! ! A12 A(11,9,12) 120.0277 estimate D2E/DX2 ! ! A13 A(9,12,13) 121.9727 estimate D2E/DX2 ! ! A14 A(9,12,14) 118.097 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1043 estimate D2E/DX2 ! ! A16 A(12,13,15) 120.0416 estimate D2E/DX2 ! ! A17 A(12,13,16) 119.7715 estimate D2E/DX2 ! ! A18 A(15,13,16) 115.0027 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 27.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -167.6869 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -178.7093 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -14.3961 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 178.7124 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -28.0473 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 14.3982 estimate D2E/DX2 ! ! D8 D(6,4,5,8) 167.6385 estimate D2E/DX2 ! ! D9 D(10,9,12,13) -28.0554 estimate D2E/DX2 ! ! D10 D(10,9,12,14) 167.6303 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 178.7073 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 14.3929 estimate D2E/DX2 ! ! D13 D(9,12,13,15) -178.7172 estimate D2E/DX2 ! ! D14 D(9,12,13,16) 27.9896 estimate D2E/DX2 ! ! D15 D(14,12,13,15) -14.4039 estimate D2E/DX2 ! ! D16 D(14,12,13,16) -167.6971 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 -1.070834 -1.207504 0.254014 2 1 0 -0.895491 -1.274444 1.310377 3 1 0 -1.358699 -2.128718 -0.217663 4 6 0 -1.440350 0.000354 -0.304817 5 6 0 -1.069918 1.208488 0.253323 6 1 0 -1.803495 0.000216 -1.317676 7 1 0 -1.357262 2.129512 -0.219064 8 1 0 -0.895287 1.276055 1.309803 9 6 0 1.070969 1.207661 -0.253289 10 1 0 0.896321 1.275413 -1.309755 11 1 0 1.359144 2.128441 0.219078 12 6 0 1.440445 -0.000799 0.304810 13 6 0 1.069709 -1.208289 -0.254013 14 1 0 1.803784 -0.001269 1.317594 15 1 0 1.356887 -2.129815 0.217451 16 1 0 0.893976 -1.274862 -1.310312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072907 0.000000 3 H 1.074235 1.810871 0.000000 4 C 1.381215 2.128576 2.132419 0.000000 5 C 2.415993 2.704208 3.382627 1.381422 0.000000 6 H 2.113194 3.058740 2.437259 1.075991 2.113314 7 H 3.382532 3.760232 4.258231 2.132504 1.074245 8 H 2.704362 2.550500 3.760370 2.128733 1.072945 9 C 3.267675 3.531694 4.127466 2.786927 2.200012 10 H 3.532698 4.071543 4.226807 2.845296 2.512726 11 H 4.127293 4.225393 5.069598 3.555332 2.597659 12 C 2.786618 2.844282 3.554747 2.944592 2.786924 13 C 2.200004 2.512709 2.597244 2.786358 3.267446 14 H 3.293879 2.984479 4.109057 3.627206 3.294594 15 H 2.597273 2.645630 2.750225 3.554564 4.127341 16 H 2.512396 3.173359 2.645278 2.843637 3.531128 6 7 8 9 10 6 H 0.000000 7 H 2.437206 0.000000 8 H 3.058799 1.810869 0.000000 9 C 3.294448 2.597554 2.512786 0.000000 10 H 2.985833 2.645323 3.173633 1.072946 0.000000 11 H 4.110139 2.751515 2.645506 1.074250 1.810854 12 C 3.627066 3.555254 2.845349 1.381435 2.128757 13 C 3.293503 4.127024 3.532519 2.415950 2.704336 14 H 4.467338 4.110202 2.986068 2.113339 3.058818 15 H 4.108730 5.069421 4.226757 3.382617 3.760328 16 H 2.983660 4.224767 4.071074 2.703987 2.550276 11 12 13 14 15 11 H 0.000000 12 C 2.132515 0.000000 13 C 3.382507 1.381217 0.000000 14 H 2.437233 1.075987 2.113223 0.000000 15 H 4.258258 2.132446 1.074226 2.437364 0.000000 16 H 3.760038 2.128493 1.072885 3.058705 1.810882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.070834 -1.207504 0.254014 2 1 0 -0.895491 -1.274444 1.310377 3 1 0 -1.358699 -2.128718 -0.217663 4 6 0 -1.440350 0.000354 -0.304817 5 6 0 -1.069918 1.208488 0.253323 6 1 0 -1.803495 0.000216 -1.317676 7 1 0 -1.357262 2.129512 -0.219064 8 1 0 -0.895287 1.276055 1.309803 9 6 0 1.070968 1.207661 -0.253289 10 1 0 0.896321 1.275413 -1.309755 11 1 0 1.359144 2.128441 0.219078 12 6 0 1.440445 -0.000799 0.304810 13 6 0 1.069709 -1.208289 -0.254013 14 1 0 1.803784 -0.001269 1.317594 15 1 0 1.356887 -2.129815 0.217451 16 1 0 0.893976 -1.274862 -1.310312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617083 3.6638347 2.3300546 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 227.7199394830 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184926 A.U. after 11 cycles Convg = 0.4557D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52960 -0.51245 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41750 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88082 0.88580 Alpha virt. eigenvalues -- 0.93209 0.98206 0.99650 1.06221 1.07156 Alpha virt. eigenvalues -- 1.07220 1.08350 1.11643 1.13240 1.18319 Alpha virt. eigenvalues -- 1.24299 1.30015 1.30330 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40394 1.41094 1.43296 Alpha virt. eigenvalues -- 1.46203 1.51037 1.60784 1.64796 1.65631 Alpha virt. eigenvalues -- 1.75797 1.86355 1.97257 2.23369 2.26210 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304221 0.397107 0.389709 0.441378 -0.106004 -0.040913 2 H 0.397107 0.469670 -0.023620 -0.051649 0.000587 0.002195 3 H 0.389709 -0.023620 0.470934 -0.046114 0.003064 -0.002139 4 C 0.441378 -0.051649 -0.046114 5.272732 0.441229 0.405896 5 C -0.106004 0.000587 0.003064 0.441229 5.304026 -0.040898 6 H -0.040913 0.002195 -0.002139 0.405896 -0.040898 0.464222 7 H 0.003066 -0.000016 -0.000058 -0.046115 0.389700 -0.002140 8 H 0.000588 0.001811 -0.000016 -0.051645 0.397086 0.002194 9 C -0.016856 0.000323 0.000124 -0.036267 0.096548 0.000134 10 H 0.000321 0.000002 -0.000005 -0.003738 -0.011852 0.000265 11 H 0.000124 -0.000005 0.000000 0.000512 -0.006577 -0.000007 12 C -0.036292 -0.003745 0.000513 -0.038464 -0.036270 0.000026 13 C 0.096258 -0.011849 -0.006581 -0.036324 -0.016863 0.000130 14 H 0.000129 0.000266 -0.000007 0.000026 0.000135 0.000003 15 H -0.006580 -0.000246 -0.000047 0.000513 0.000124 -0.000007 16 H -0.011863 0.000524 -0.000246 -0.003752 0.000323 0.000267 7 8 9 10 11 12 1 C 0.003066 0.000588 -0.016856 0.000321 0.000124 -0.036292 2 H -0.000016 0.001811 0.000323 0.000002 -0.000005 -0.003745 3 H -0.000058 -0.000016 0.000124 -0.000005 0.000000 0.000513 4 C -0.046115 -0.051645 -0.036267 -0.003738 0.000512 -0.038464 5 C 0.389700 0.397086 0.096548 -0.011852 -0.006577 -0.036270 6 H -0.002140 0.002194 0.000134 0.000265 -0.000007 0.000026 7 H 0.470997 -0.023629 -0.006582 -0.000246 -0.000047 0.000512 8 H -0.023629 0.469728 -0.011848 0.000523 -0.000245 -0.003736 9 C -0.006582 -0.011848 5.304013 0.397086 0.389698 0.441230 10 H -0.000246 0.000523 0.397086 0.469732 -0.023633 -0.051641 11 H -0.000047 -0.000245 0.389698 -0.023633 0.471000 -0.046113 12 C 0.000512 -0.003736 0.441230 -0.051641 -0.046113 5.272717 13 C 0.000124 0.000322 -0.106016 0.000587 0.003066 0.441378 14 H -0.000007 0.000264 -0.040893 0.002194 -0.002140 0.405894 15 H 0.000000 -0.000005 0.003064 -0.000016 -0.000058 -0.046105 16 H -0.000005 0.000002 0.000588 0.001812 -0.000016 -0.051665 13 14 15 16 1 C 0.096258 0.000129 -0.006580 -0.011863 2 H -0.011849 0.000266 -0.000246 0.000524 3 H -0.006581 -0.000007 -0.000047 -0.000246 4 C -0.036324 0.000026 0.000513 -0.003752 5 C -0.016863 0.000135 0.000124 0.000323 6 H 0.000130 0.000003 -0.000007 0.000267 7 H 0.000124 -0.000007 0.000000 -0.000005 8 H 0.000322 0.000264 -0.000005 0.000002 9 C -0.106016 -0.040893 0.003064 0.000588 10 H 0.000587 0.002194 -0.000016 0.001812 11 H 0.003066 -0.002140 -0.000058 -0.000016 12 C 0.441378 0.405894 -0.046105 -0.051665 13 C 5.304231 -0.040907 0.389712 0.397117 14 H -0.040907 0.464210 -0.002138 0.002195 15 H 0.389712 -0.002138 0.470912 -0.023615 16 H 0.397117 0.002195 -0.023615 0.469682 Mulliken atomic charges: 1 1 C -0.414393 2 H 0.218645 3 H 0.214491 4 C -0.248218 5 C -0.414357 6 H 0.210773 7 H 0.214448 8 H 0.218607 9 C -0.414346 10 H 0.218610 11 H 0.214443 12 C -0.248239 13 C -0.414385 14 H 0.210776 15 H 0.214493 16 H 0.218652 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018743 4 C -0.037445 5 C 0.018698 9 C 0.018707 12 C -0.037462 13 C 0.018760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0009 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9771 YY= -35.6211 ZZ= -36.6085 XY= 0.0040 XZ= 1.9060 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2415 YY= 3.1144 ZZ= 2.1271 XY= 0.0040 XZ= 1.9060 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0091 ZZZ= 0.0002 XYY= 0.0001 XXY= 0.0028 XXZ= 0.0019 XZZ= -0.0010 YZZ= 0.0021 YYZ= 0.0000 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9150 YYYY= -307.7674 ZZZZ= -87.0870 XXXY= 0.0286 XXXZ= 13.5708 YYYX= 0.0081 YYYZ= -0.0059 ZZZX= 2.5955 ZZZY= -0.0024 XXYY= -116.4201 XXZZ= -78.7499 YYZZ= -68.7577 XXYZ= -0.0030 YYXZ= 4.1296 ZZXY= 0.0024 N-N= 2.277199394830D+02 E-N=-9.937125688284D+02 KE= 2.311157805666D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010955377 -0.000018799 -0.002595497 2 1 0.000004826 0.000010443 -0.000001823 3 1 -0.000015009 -0.000010827 -0.000004852 4 6 0.000021536 0.000083333 0.000013725 5 6 0.011017093 -0.000047785 -0.002600468 6 1 0.000000203 -0.000003660 0.000000208 7 1 -0.000005038 0.000009104 -0.000001593 8 1 0.000009737 -0.000016540 -0.000026753 9 6 -0.011014034 -0.000041976 0.002607153 10 1 -0.000009699 -0.000020121 0.000028254 11 1 0.000001547 0.000006898 0.000002405 12 6 -0.000040625 0.000081973 -0.000016620 13 6 -0.010950046 -0.000009191 0.002602851 14 1 0.000000006 -0.000003982 0.000001387 15 1 0.000015994 -0.000015608 0.000006544 16 1 0.000008132 -0.000003263 -0.000014922 ------------------------------------------------------------------- Cartesian Forces: Max 0.011017093 RMS 0.003258658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003359734 RMS 0.001071088 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018716 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070441 -1.207633 0.253934 2 1 0 -0.895435 -1.274541 1.310515 3 1 0 -1.358728 -2.128878 -0.217840 4 6 0 -1.440272 0.000398 -0.304863 5 6 0 -1.069922 1.208594 0.253339 6 1 0 -1.803467 0.000263 -1.317703 7 1 0 -1.357332 2.129593 -0.218979 8 1 0 -0.895264 1.276163 1.309825 9 6 0 1.070973 1.207767 -0.253305 10 1 0 0.896299 1.275521 -1.309778 11 1 0 1.359214 2.128522 0.218993 12 6 0 1.440367 -0.000755 0.304855 13 6 0 1.069315 -1.208418 -0.253933 14 1 0 1.803757 -0.001221 1.317621 15 1 0 1.356916 -2.129976 0.217628 16 1 0 0.893920 -1.274958 -1.310450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073064 0.000000 3 H 1.074418 1.811189 0.000000 4 C 1.381437 2.128793 2.132613 0.000000 5 C 2.416227 2.704445 3.382919 1.381479 0.000000 6 H 2.113383 3.058951 2.437362 1.075991 2.113368 7 H 3.382755 3.760429 4.258472 2.132540 1.074211 8 H 2.704595 2.550703 3.760700 2.128808 1.072956 9 C 3.267583 3.531875 4.127699 2.786888 2.200027 10 H 3.532607 4.071739 4.226985 2.845234 2.512735 11 H 4.127272 4.225601 5.069861 3.555342 2.597721 12 C 2.786271 2.844267 3.554863 2.944459 2.786885 13 C 2.199202 2.512393 2.596911 2.786011 3.267355 14 H 3.293611 2.984465 4.109243 3.627144 3.294598 15 H 2.596940 2.645611 2.750338 3.554680 4.127574 16 H 2.512080 3.173524 2.645260 2.843623 3.531309 6 7 8 9 10 6 H 0.000000 7 H 2.437268 0.000000 8 H 3.058865 1.810826 0.000000 9 C 3.294452 2.597616 2.512796 0.000000 10 H 2.985813 2.645399 3.173644 1.072957 0.000000 11 H 4.110167 2.751626 2.645582 1.074216 1.810812 12 C 3.627004 3.555264 2.845287 1.381491 2.128833 13 C 3.293235 4.127003 3.532429 2.416185 2.704569 14 H 4.467326 4.110230 2.986048 2.113393 3.058884 15 H 4.108916 5.069684 4.226936 3.382908 3.760657 16 H 2.983646 4.224975 4.071270 2.704224 2.550480 11 12 13 14 15 11 H 0.000000 12 C 2.132552 0.000000 13 C 3.382731 1.381439 0.000000 14 H 2.437295 1.075987 2.113412 0.000000 15 H 4.258499 2.132640 1.074409 2.437467 0.000000 16 H 3.760236 2.128711 1.073042 3.058916 1.811200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.070442 -1.207637 0.253934 2 1 0 -0.895436 -1.274544 1.310515 3 1 0 -1.358730 -2.128881 -0.217840 4 6 0 -1.440272 0.000395 -0.304863 5 6 0 -1.069921 1.208590 0.253339 6 1 0 -1.803467 0.000261 -1.317703 7 1 0 -1.357330 2.129590 -0.218979 8 1 0 -0.895263 1.276159 1.309825 9 6 0 1.070974 1.207761 -0.253305 10 1 0 0.896300 1.275516 -1.309778 11 1 0 1.359216 2.128516 0.218993 12 6 0 1.440367 -0.000760 0.304855 13 6 0 1.069314 -1.208423 -0.253933 14 1 0 1.803757 -0.001227 1.317621 15 1 0 1.356914 -2.129981 0.217628 16 1 0 0.893919 -1.274963 -1.310450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609756 3.6644817 2.3301483 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 227.7152334587 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615201579 A.U. after 8 cycles Convg = 0.9091D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010980746 -0.000029816 -0.002598284 2 1 -0.000021130 0.000003698 -0.000116453 3 1 0.000032092 0.000094966 0.000066463 4 6 0.000064568 0.000149973 0.000107036 5 6 0.010887807 -0.000212939 -0.002616091 6 1 0.000003980 -0.000005942 0.000002006 7 1 -0.000004514 0.000028481 -0.000023572 8 1 0.000022781 -0.000023133 -0.000038991 9 6 -0.010884875 -0.000207228 0.002622777 10 1 -0.000022754 -0.000026703 0.000040488 11 1 0.000001049 0.000026274 0.000024381 12 6 -0.000083661 0.000148617 -0.000109955 13 6 -0.010975398 -0.000020165 0.002605734 14 1 -0.000003780 -0.000006263 -0.000000409 15 1 -0.000031030 0.000090238 -0.000064767 16 1 0.000034120 -0.000010057 0.000099637 ------------------------------------------------------------------- Cartesian Forces: Max 0.010980746 RMS 0.003245365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003311155 RMS 0.001056612 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018709 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070838 -1.207610 0.254030 2 1 0 -0.895469 -1.274552 1.310399 3 1 0 -1.358769 -2.128799 -0.217578 4 6 0 -1.440272 0.000310 -0.304862 5 6 0 -1.069525 1.208617 0.253244 6 1 0 -1.803467 0.000168 -1.317703 7 1 0 -1.357291 2.129672 -0.219241 8 1 0 -0.895231 1.276151 1.309941 9 6 0 1.070575 1.207790 -0.253210 10 1 0 0.896265 1.275510 -1.309894 11 1 0 1.359174 2.128601 0.219255 12 6 0 1.440367 -0.000842 0.304855 13 6 0 1.069713 -1.208394 -0.254029 14 1 0 1.803756 -0.001316 1.317621 15 1 0 1.356957 -2.129896 0.217366 16 1 0 0.893954 -1.274969 -1.310334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072917 0.000000 3 H 1.074201 1.810828 0.000000 4 C 1.381272 2.128651 2.132455 0.000000 5 C 2.416227 2.704441 3.382851 1.381644 0.000000 6 H 2.113248 3.058806 2.437321 1.075991 2.113503 7 H 3.382823 3.760562 4.258472 2.132698 1.074428 8 H 2.704599 2.550703 3.760567 2.128951 1.073103 9 C 3.267583 3.531604 4.127446 2.786580 2.199209 10 H 3.532879 4.071739 4.227014 2.845282 2.512410 11 H 4.127526 4.225572 5.069861 3.555449 2.597326 12 C 2.786579 2.844219 3.554757 2.944459 2.786577 13 C 2.200019 2.512718 2.597306 2.786319 3.267355 14 H 3.293883 2.984460 4.109086 3.627144 3.294326 15 H 2.597335 2.645706 2.750336 3.554573 4.127320 16 H 2.512405 3.173370 2.645354 2.843575 3.531037 6 7 8 9 10 6 H 0.000000 7 H 2.437310 0.000000 8 H 3.059010 1.811187 0.000000 9 C 3.294179 2.597221 2.512470 0.000000 10 H 2.985819 2.645304 3.173798 1.073104 0.000000 11 H 4.110324 2.751629 2.645488 1.074432 1.811173 12 C 3.627004 3.555371 2.845335 1.381657 2.128975 13 C 3.293508 4.127257 3.532701 2.416185 2.704573 14 H 4.467326 4.110387 2.986053 2.113528 3.059029 15 H 4.108758 5.069684 4.226965 3.382840 3.760525 16 H 2.983640 4.224946 4.071270 2.704219 2.550480 11 12 13 14 15 11 H 0.000000 12 C 2.132709 0.000000 13 C 3.382798 1.381274 0.000000 14 H 2.437336 1.075987 2.113277 0.000000 15 H 4.258498 2.132482 1.074192 2.437426 0.000000 16 H 3.760368 2.128568 1.072895 3.058771 1.810840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.070840 -1.207604 0.254030 2 1 0 -0.895470 -1.274547 1.310399 3 1 0 -1.358771 -2.128793 -0.217578 4 6 0 -1.440272 0.000316 -0.304862 5 6 0 -1.069523 1.208622 0.253244 6 1 0 -1.803467 0.000174 -1.317703 7 1 0 -1.357289 2.129678 -0.219241 8 1 0 -0.895230 1.276156 1.309941 9 6 0 1.070576 1.207794 -0.253210 10 1 0 0.896267 1.275513 -1.309894 11 1 0 1.359175 2.128604 0.219255 12 6 0 1.440367 -0.000839 0.304855 13 6 0 1.069712 -1.208391 -0.254029 14 1 0 1.803756 -0.001313 1.317621 15 1 0 1.356955 -2.129893 0.217366 16 1 0 0.893952 -1.274966 -1.310334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609756 3.6644819 2.3301484 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 227.7152356250 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615201630 A.U. after 8 cycles Convg = 0.3632D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010826089 0.000146500 -0.002611162 2 1 0.000017862 0.000017005 -0.000014069 3 1 -0.000014479 -0.000030231 -0.000026817 4 6 0.000064544 0.000016473 0.000107008 5 6 0.011042584 -0.000036611 -0.002603270 6 1 0.000003956 -0.000001375 0.000002013 7 1 0.000042015 -0.000096659 0.000069856 8 1 -0.000016156 -0.000009824 -0.000141349 9 6 -0.011039506 -0.000030764 0.002609977 10 1 0.000016215 -0.000013431 0.000142831 11 1 -0.000045621 -0.000098836 -0.000069048 12 6 -0.000083709 0.000015128 -0.000109908 13 6 -0.010820611 0.000156024 0.002618525 14 1 -0.000003739 -0.000001694 -0.000000419 15 1 0.000015450 -0.000035015 0.000028513 16 1 -0.000004893 0.000003309 -0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.011042584 RMS 0.003245269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003321388 RMS 0.001056611 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04176 -0.00018 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02401 0.02423 0.02566 0.02608 Eigenvalues --- 0.02854 0.10577 0.12560 0.13774 0.14439 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32781 0.33019 Eigenvalues --- 0.33536 0.33756 0.33819 0.34934 0.35818 Eigenvalues --- 0.36472 0.36483 0.36640 0.43575 0.43866 Eigenvalues --- 0.45350 0.461531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R23 R10 1 0.37485 -0.37460 -0.21761 -0.21756 0.21694 R6 D13 D3 D5 D11 1 0.21691 0.16479 0.16476 0.16403 0.16398 RFO step: Lambda0=2.594383125D-09 Lambda=-7.50514697D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.01561898 RMS(Int)= 0.00039144 Iteration 2 RMS(Cart)= 0.00030250 RMS(Int)= 0.00027173 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00071 0.00000 -0.00026 -0.00026 2.02724 R2 2.03001 0.00064 0.00000 0.00078 0.00079 2.03080 R3 2.61012 0.00120 0.00000 0.00026 0.00017 2.61029 R4 5.26595 -0.00164 0.00000 -0.04273 -0.04281 5.22314 R5 4.15740 -0.00335 0.00000 -0.10044 -0.10052 4.05688 R6 4.90814 -0.00114 0.00000 -0.06847 -0.06848 4.83966 R7 4.74774 -0.00130 0.00000 -0.06365 -0.06381 4.68393 R8 5.37491 -0.00033 0.00000 -0.01808 -0.01779 5.35713 R9 4.74833 -0.00131 0.00000 -0.06374 -0.06389 4.68444 R10 4.90808 -0.00114 0.00000 -0.06848 -0.06849 4.83959 R11 2.61051 0.00115 0.00000 -0.00029 -0.00038 2.61013 R12 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03226 R13 5.26653 -0.00167 0.00000 -0.04277 -0.04285 5.22368 R14 5.37683 -0.00035 0.00000 -0.01843 -0.01814 5.35869 R15 5.26545 -0.00164 0.00000 -0.04262 -0.04270 5.22275 R16 5.37370 -0.00031 0.00000 -0.01789 -0.01759 5.35611 R17 2.03003 0.00064 0.00000 0.00085 0.00086 2.03088 R18 2.02757 0.00070 0.00000 -0.00021 -0.00021 2.02736 R19 4.15742 -0.00336 0.00000 -0.10046 -0.10055 4.05687 R20 4.74836 -0.00131 0.00000 -0.06441 -0.06457 4.68379 R21 4.90886 -0.00116 0.00000 -0.06873 -0.06875 4.84012 R22 5.26652 -0.00167 0.00000 -0.04274 -0.04282 5.22371 R23 4.90867 -0.00116 0.00000 -0.06866 -0.06867 4.83999 R24 4.74848 -0.00131 0.00000 -0.06445 -0.06460 4.68388 R25 5.37693 -0.00035 0.00000 -0.01843 -0.01813 5.35880 R26 2.02757 0.00069 0.00000 -0.00021 -0.00021 2.02736 R27 2.03004 0.00064 0.00000 0.00085 0.00086 2.03090 R28 2.61053 0.00114 0.00000 -0.00029 -0.00039 2.61015 R29 2.61012 0.00121 0.00000 0.00027 0.00018 2.61030 R30 2.03332 0.00000 0.00000 -0.00107 -0.00107 2.03225 R31 2.02999 0.00065 0.00000 0.00079 0.00079 2.03079 R32 2.02746 0.00072 0.00000 -0.00026 -0.00025 2.02720 A1 2.00711 0.00004 0.00000 -0.00306 -0.00353 2.00358 A2 2.09052 -0.00037 0.00000 -0.00806 -0.00866 2.08185 A3 2.09507 -0.00053 0.00000 -0.01168 -0.01209 2.08297 A4 2.12891 -0.00006 0.00000 -0.01654 -0.01708 2.11183 A5 2.06126 -0.00002 0.00000 0.00281 0.00260 2.06385 A6 2.06115 -0.00001 0.00000 0.00288 0.00266 2.06382 A7 2.09488 -0.00053 0.00000 -0.01164 -0.01205 2.08284 A8 2.09042 -0.00037 0.00000 -0.00800 -0.00859 2.08183 A9 2.00704 0.00004 0.00000 -0.00304 -0.00350 2.00353 A10 2.00700 0.00004 0.00000 -0.00304 -0.00350 2.00350 A11 2.09044 -0.00037 0.00000 -0.00800 -0.00859 2.08184 A12 2.09488 -0.00053 0.00000 -0.01164 -0.01205 2.08283 A13 2.12883 -0.00006 0.00000 -0.01654 -0.01707 2.11176 A14 2.06118 -0.00002 0.00000 0.00287 0.00266 2.06384 A15 2.06131 -0.00003 0.00000 0.00280 0.00259 2.06390 A16 2.09512 -0.00053 0.00000 -0.01168 -0.01210 2.08302 A17 2.09041 -0.00036 0.00000 -0.00805 -0.00865 2.08176 A18 2.00718 0.00004 0.00000 -0.00307 -0.00354 2.00364 D1 0.48869 0.00147 0.00000 0.06624 0.06592 0.55461 D2 -2.92669 0.00104 0.00000 0.02117 0.02102 -2.90566 D3 -3.11907 -0.00061 0.00000 0.01020 0.01020 -3.10887 D4 -0.25126 -0.00104 0.00000 -0.03487 -0.03470 -0.28596 D5 3.11912 0.00061 0.00000 -0.01046 -0.01046 3.10866 D6 -0.48952 -0.00148 0.00000 -0.06606 -0.06575 -0.55526 D7 0.25130 0.00104 0.00000 0.03462 0.03445 0.28574 D8 2.92584 -0.00105 0.00000 -0.02098 -0.02084 2.90501 D9 -0.48966 -0.00148 0.00000 -0.06605 -0.06573 -0.55539 D10 2.92570 -0.00105 0.00000 -0.02097 -0.02083 2.90487 D11 3.11903 0.00061 0.00000 -0.01045 -0.01045 3.10858 D12 0.25120 0.00104 0.00000 0.03463 0.03445 0.28566 D13 -3.11920 -0.00060 0.00000 0.01021 0.01021 -3.10899 D14 0.48851 0.00147 0.00000 0.06625 0.06593 0.55444 D15 -0.25140 -0.00103 0.00000 -0.03486 -0.03468 -0.28608 D16 -2.92687 0.00103 0.00000 0.02118 0.02103 -2.90583 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.048281 0.001800 NO RMS Displacement 0.015713 0.001200 NO Predicted change in Energy=-2.254372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045285 -1.201726 0.246416 2 1 0 -0.887689 -1.266357 1.305577 3 1 0 -1.346228 -2.121211 -0.221411 4 6 0 -1.443342 0.000435 -0.305276 5 6 0 -1.044441 1.202641 0.245495 6 1 0 -1.808359 0.000213 -1.316862 7 1 0 -1.344643 2.121957 -0.223241 8 1 0 -0.887380 1.268074 1.304751 9 6 0 1.045472 1.201812 -0.245459 10 1 0 0.888414 1.267417 -1.304705 11 1 0 1.346481 2.120874 0.223270 12 6 0 1.443423 -0.000741 0.305267 13 6 0 1.044189 -1.202518 -0.246424 14 1 0 1.808602 -0.001295 1.316790 15 1 0 1.344438 -2.122320 0.221207 16 1 0 0.886248 -1.266813 -1.305534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072770 0.000000 3 H 1.074654 1.809067 0.000000 4 C 1.381306 2.123290 2.125522 0.000000 5 C 2.404368 2.691524 3.370025 1.381221 0.000000 6 H 2.114422 3.054345 2.431875 1.075427 2.114323 7 H 3.370024 3.745232 4.243168 2.125401 1.074698 8 H 2.691639 2.534432 3.745259 2.123250 1.072834 9 C 3.223384 3.497811 4.094299 2.764251 2.146806 10 H 3.498834 4.048225 4.201184 2.835699 2.478557 11 H 4.093990 4.199552 5.044175 3.543831 2.561280 12 C 2.763964 2.834870 3.543435 2.950623 2.764267 13 C 2.146810 2.478898 2.560999 2.763760 3.223221 14 H 3.275882 2.978337 4.100373 3.634039 3.276735 15 H 2.561036 2.625057 2.726829 3.543302 4.094228 16 H 2.478631 3.156701 2.624742 2.834330 3.497350 6 7 8 9 10 6 H 0.000000 7 H 2.431632 0.000000 8 H 3.054264 1.809134 0.000000 9 C 3.276598 2.561213 2.478600 0.000000 10 H 2.979688 2.624185 3.156375 1.072834 0.000000 11 H 4.101490 2.727915 2.624310 1.074704 1.809122 12 C 3.633922 3.543795 2.835754 1.381231 2.123269 13 C 3.275581 4.093799 3.498704 2.404330 2.691617 14 H 4.474207 4.101566 2.979892 2.114345 3.054278 15 H 4.100114 5.044063 4.201172 3.370016 3.745221 16 H 2.977649 4.199047 4.047839 2.691323 2.534232 11 12 13 14 15 11 H 0.000000 12 C 2.125411 0.000000 13 C 3.370004 1.381310 0.000000 14 H 2.431654 1.075423 2.114451 0.000000 15 H 4.243194 2.125549 1.074646 2.431973 0.000000 16 H 3.745061 2.123220 1.072750 3.054318 1.809080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.043142 -1.201822 0.254878 2 1 0 -0.876965 -1.266437 1.312727 3 1 0 -1.347779 -2.121335 -0.210495 4 6 0 -1.445767 0.000301 -0.293573 5 6 0 -1.042530 1.202545 0.253948 6 1 0 -1.818967 0.000044 -1.302168 7 1 0 -1.346604 2.121833 -0.212341 8 1 0 -0.876898 1.267995 1.311897 9 6 0 1.043338 1.201910 -0.253920 10 1 0 0.877698 1.267499 -1.311859 11 1 0 1.348049 2.121000 0.212354 12 6 0 1.445849 -0.000606 0.293565 13 6 0 1.042271 -1.202420 -0.254873 14 1 0 1.819210 -0.001123 1.302096 15 1 0 1.346384 -2.122193 0.210311 16 1 0 0.875761 -1.266732 -1.312669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073811 3.7388806 2.3675792 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 228.9376616248 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616931737 A.U. after 11 cycles Convg = 0.9369D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006742552 -0.003117127 -0.001276702 2 1 0.000770257 -0.000456737 0.000275844 3 1 0.000742630 -0.000753054 0.000402266 4 6 0.004470660 -0.000057628 -0.001930838 5 6 0.006726718 0.003206128 -0.001158897 6 1 -0.000450245 -0.000008513 -0.000233964 7 1 0.000766622 0.000733450 0.000420117 8 1 0.000767658 0.000455475 0.000229983 9 6 -0.006719859 0.003212427 0.001165469 10 1 -0.000767599 0.000453278 -0.000229280 11 1 -0.000768487 0.000731301 -0.000420230 12 6 -0.004488846 -0.000056934 0.001928444 13 6 -0.006741070 -0.003107718 0.001283896 14 1 0.000450404 -0.000009587 0.000235266 15 1 -0.000743007 -0.000756399 -0.000400853 16 1 -0.000758386 -0.000468363 -0.000290521 ------------------------------------------------------------------- Cartesian Forces: Max 0.006742552 RMS 0.002432384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004769135 RMS 0.001654942 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04143 0.00234 0.01616 0.01716 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02187 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02727 Eigenvalues --- 0.03051 0.10188 0.12843 0.13692 0.14335 Eigenvalues --- 0.14865 0.15013 0.15323 0.15327 0.15564 Eigenvalues --- 0.15675 0.15944 0.18873 0.32628 0.32872 Eigenvalues --- 0.33408 0.33596 0.33781 0.34847 0.35776 Eigenvalues --- 0.36470 0.36483 0.36630 0.43831 0.43960 Eigenvalues --- 0.45431 0.460411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R23 R10 1 0.37640 -0.37547 -0.21812 -0.21807 0.21806 R6 D13 D3 D5 D11 1 0.21803 0.16230 0.16227 0.16165 0.16160 RFO step: Lambda0=4.152158253D-09 Lambda=-5.28384250D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02230901 RMS(Int)= 0.00013836 Iteration 2 RMS(Cart)= 0.00007643 RMS(Int)= 0.00002795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02724 0.00083 0.00000 0.00059 0.00059 2.02783 R2 2.03080 0.00109 0.00000 0.00202 0.00203 2.03283 R3 2.61029 0.00468 0.00000 0.01043 0.01040 2.62069 R4 5.22314 -0.00201 0.00000 -0.07601 -0.07598 5.14716 R5 4.05688 -0.00313 0.00000 -0.09139 -0.09148 3.96541 R6 4.83966 -0.00146 0.00000 -0.08899 -0.08900 4.75066 R7 4.68393 -0.00106 0.00000 -0.04779 -0.04779 4.63614 R8 5.35713 0.00047 0.00000 -0.03764 -0.03760 5.31953 R9 4.68444 -0.00106 0.00000 -0.04795 -0.04796 4.63648 R10 4.83959 -0.00146 0.00000 -0.08899 -0.08900 4.75059 R11 2.61013 0.00477 0.00000 0.01040 0.01036 2.62049 R12 2.03226 0.00037 0.00000 0.00024 0.00024 2.03250 R13 5.22368 -0.00201 0.00000 -0.07659 -0.07656 5.14712 R14 5.35869 0.00045 0.00000 -0.03861 -0.03858 5.32012 R15 5.22275 -0.00201 0.00000 -0.07585 -0.07582 5.14693 R16 5.35611 0.00048 0.00000 -0.03728 -0.03724 5.31887 R17 2.03088 0.00107 0.00000 0.00201 0.00201 2.03290 R18 2.02736 0.00077 0.00000 0.00052 0.00051 2.02787 R19 4.05687 -0.00311 0.00000 -0.09173 -0.09182 3.96506 R20 4.68379 -0.00102 0.00000 -0.04782 -0.04783 4.63597 R21 4.84012 -0.00148 0.00000 -0.09001 -0.09002 4.75010 R22 5.22371 -0.00201 0.00000 -0.07658 -0.07655 5.14716 R23 4.83999 -0.00148 0.00000 -0.08993 -0.08994 4.75005 R24 4.68388 -0.00102 0.00000 -0.04786 -0.04787 4.63601 R25 5.35880 0.00045 0.00000 -0.03864 -0.03861 5.32019 R26 2.02736 0.00077 0.00000 0.00052 0.00051 2.02787 R27 2.03090 0.00106 0.00000 0.00200 0.00201 2.03291 R28 2.61015 0.00476 0.00000 0.01039 0.01036 2.62051 R29 2.61030 0.00468 0.00000 0.01043 0.01040 2.62070 R30 2.03225 0.00037 0.00000 0.00024 0.00024 2.03249 R31 2.03079 0.00109 0.00000 0.00202 0.00203 2.03282 R32 2.02720 0.00084 0.00000 0.00060 0.00059 2.02780 A1 2.00358 -0.00069 0.00000 -0.00667 -0.00669 1.99688 A2 2.08185 -0.00005 0.00000 -0.00008 -0.00012 2.08174 A3 2.08297 0.00071 0.00000 -0.00008 -0.00010 2.08287 A4 2.11183 0.00278 0.00000 0.00305 0.00303 2.11486 A5 2.06385 -0.00118 0.00000 -0.00309 -0.00310 2.06076 A6 2.06382 -0.00117 0.00000 -0.00295 -0.00296 2.06086 A7 2.08284 0.00072 0.00000 0.00000 -0.00003 2.08281 A8 2.08183 -0.00004 0.00000 0.00006 0.00003 2.08186 A9 2.00353 -0.00070 0.00000 -0.00672 -0.00674 1.99679 A10 2.00350 -0.00070 0.00000 -0.00671 -0.00673 1.99677 A11 2.08184 -0.00004 0.00000 0.00006 0.00002 2.08187 A12 2.08283 0.00072 0.00000 0.00000 -0.00003 2.08281 A13 2.11176 0.00278 0.00000 0.00307 0.00305 2.11481 A14 2.06384 -0.00117 0.00000 -0.00295 -0.00296 2.06088 A15 2.06390 -0.00118 0.00000 -0.00310 -0.00311 2.06079 A16 2.08302 0.00071 0.00000 -0.00009 -0.00011 2.08290 A17 2.08176 -0.00005 0.00000 -0.00006 -0.00009 2.08167 A18 2.00364 -0.00069 0.00000 -0.00669 -0.00671 1.99693 D1 0.55461 -0.00092 0.00000 0.02072 0.02067 0.57528 D2 -2.90566 0.00038 0.00000 0.00958 0.00957 -2.89610 D3 -3.10887 -0.00118 0.00000 0.00440 0.00438 -3.10449 D4 -0.28596 0.00011 0.00000 -0.00674 -0.00672 -0.29268 D5 3.10866 0.00118 0.00000 -0.00449 -0.00447 3.10419 D6 -0.55526 0.00093 0.00000 -0.02045 -0.02040 -0.57567 D7 0.28574 -0.00011 0.00000 0.00667 0.00666 0.29240 D8 2.90501 -0.00035 0.00000 -0.00929 -0.00928 2.89573 D9 -0.55539 0.00093 0.00000 -0.02041 -0.02036 -0.57575 D10 2.90487 -0.00035 0.00000 -0.00925 -0.00923 2.89564 D11 3.10858 0.00118 0.00000 -0.00446 -0.00444 3.10413 D12 0.28566 -0.00011 0.00000 0.00670 0.00668 0.29234 D13 -3.10899 -0.00118 0.00000 0.00443 0.00441 -3.10458 D14 0.55444 -0.00091 0.00000 0.02075 0.02070 0.57515 D15 -0.28608 0.00011 0.00000 -0.00671 -0.00669 -0.29277 D16 -2.90583 0.00038 0.00000 0.00962 0.00960 -2.89623 Item Value Threshold Converged? Maximum Force 0.004769 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.052978 0.001800 NO RMS Displacement 0.022343 0.001200 NO Predicted change in Energy=-1.867146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020051 -1.207583 0.247791 2 1 0 -0.876206 -1.278886 1.308793 3 1 0 -1.320987 -2.126882 -0.222860 4 6 0 -1.421031 0.000559 -0.302521 5 6 0 -1.019013 1.208412 0.247407 6 1 0 -1.780418 0.000519 -1.316254 7 1 0 -1.318947 2.127837 -0.223723 8 1 0 -0.875414 1.280110 1.308440 9 6 0 1.020035 1.207580 -0.247371 10 1 0 0.876470 1.279439 -1.308397 11 1 0 1.320752 2.126748 0.223771 12 6 0 1.421080 -0.000625 0.302515 13 6 0 1.018983 -1.208390 -0.247823 14 1 0 1.780567 -0.000997 1.316209 15 1 0 1.319202 -2.127996 0.222675 16 1 0 0.874879 -1.279406 -1.308794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073079 0.000000 3 H 1.075726 1.806346 0.000000 4 C 1.386808 2.128414 2.131282 0.000000 5 C 2.415995 2.708059 3.381793 1.386703 0.000000 6 H 2.117523 3.057015 2.435656 1.075553 2.117493 7 H 3.381818 3.761701 4.254720 2.131183 1.075764 8 H 2.708230 2.558996 3.761783 2.128413 1.073104 9 C 3.200023 3.492834 4.074263 2.723737 2.098219 10 H 3.493393 4.057904 4.196455 2.815285 2.453248 11 H 4.074027 4.195503 5.027090 3.509278 2.513643 12 C 2.723759 2.814972 3.509405 2.905798 2.723759 13 C 2.098402 2.453520 2.513903 2.723640 3.199939 14 H 3.231227 2.948135 4.062974 3.587550 3.231510 15 H 2.513940 2.592384 2.677518 3.509338 4.074246 16 H 2.453339 3.149295 2.592160 2.814622 3.492539 6 7 8 9 10 6 H 0.000000 7 H 2.435582 0.000000 8 H 3.057025 1.806346 0.000000 9 C 3.231415 2.513616 2.453270 0.000000 10 H 2.948686 2.591554 3.149116 1.073103 0.000000 11 H 4.063223 2.677361 2.591611 1.075768 1.806338 12 C 3.587478 3.509277 2.815324 1.386712 2.128427 13 C 3.231044 4.073930 3.493326 2.415970 2.708213 14 H 4.428372 4.063289 2.948819 2.117510 3.057035 15 H 4.062821 5.027049 4.196476 3.381791 3.761756 16 H 2.947688 4.195183 4.057655 2.707912 2.558846 11 12 13 14 15 11 H 0.000000 12 C 2.131193 0.000000 13 C 3.381806 1.386813 0.000000 14 H 2.435601 1.075549 2.117547 0.000000 15 H 4.254745 2.131305 1.075721 2.435734 0.000000 16 H 3.761575 2.128364 1.073065 3.056999 1.806356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.018026 -1.207747 0.255228 2 1 0 -0.866445 -1.279017 1.315154 3 1 0 -1.322236 -2.127099 -0.213210 4 6 0 -1.423195 0.000326 -0.292159 5 6 0 -1.017374 1.208248 0.254816 6 1 0 -1.789956 0.000219 -1.303247 7 1 0 -1.320877 2.127621 -0.214126 8 1 0 -0.866062 1.279979 1.314774 9 6 0 1.018016 1.207735 -0.254802 10 1 0 0.866715 1.279561 -1.314754 11 1 0 1.322011 2.126955 0.214129 12 6 0 1.423248 -0.000401 0.292159 13 6 0 1.017344 -1.208235 -0.255225 14 1 0 1.790109 -0.000706 1.303208 15 1 0 1.321129 -2.127789 0.213082 16 1 0 0.865528 -1.279285 -1.315117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685964 3.8697088 2.4093976 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 229.8850448549 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618420551 A.U. after 10 cycles Convg = 0.4700D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004379175 0.000895994 -0.003272685 2 1 0.000848591 -0.000038054 0.000324326 3 1 0.000032656 0.000218137 0.000358704 4 6 0.001495765 -0.000088345 0.000743503 5 6 0.004382536 -0.000777121 -0.003228348 6 1 -0.000338904 0.000003828 -0.000174012 7 1 0.000030394 -0.000238255 0.000375719 8 1 0.000846676 0.000024177 0.000307559 9 6 -0.004379616 -0.000772535 0.003234588 10 1 -0.000847045 0.000022898 -0.000307492 11 1 -0.000031416 -0.000240334 -0.000376089 12 6 -0.001509296 -0.000088875 -0.000747775 13 6 -0.004376318 0.000906207 0.003279749 14 1 0.000339171 0.000002869 0.000175000 15 1 -0.000032937 0.000215677 -0.000357536 16 1 -0.000839431 -0.000046268 -0.000335211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382536 RMS 0.001657369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409036 RMS 0.000614447 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04136 0.00237 0.01615 0.01720 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02191 0.02425 Eigenvalues --- 0.02439 0.02500 0.02684 0.02739 0.02878 Eigenvalues --- 0.03034 0.10126 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18925 0.32556 0.32727 Eigenvalues --- 0.33128 0.33318 0.33717 0.34788 0.35740 Eigenvalues --- 0.36463 0.36483 0.36594 0.43894 0.44199 Eigenvalues --- 0.45352 0.459981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R23 R10 1 0.37635 -0.37620 -0.21894 -0.21889 0.21822 R6 D13 D3 D5 D11 1 0.21818 0.16173 0.16170 0.16099 0.16094 RFO step: Lambda0=4.527790927D-09 Lambda=-2.87280474D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01831434 RMS(Int)= 0.00020662 Iteration 2 RMS(Cart)= 0.00017087 RMS(Int)= 0.00009795 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 0.00125 0.00000 0.00304 0.00305 2.03087 R2 2.03283 -0.00020 0.00000 -0.00062 -0.00062 2.03221 R3 2.62069 -0.00052 0.00000 -0.00008 -0.00011 2.62058 R4 5.14716 -0.00063 0.00000 -0.04047 -0.04053 5.10663 R5 3.96541 -0.00141 0.00000 -0.09340 -0.09337 3.87203 R6 4.75066 -0.00026 0.00000 -0.05963 -0.05964 4.69102 R7 4.63614 -0.00122 0.00000 -0.09177 -0.09185 4.54429 R8 5.31953 -0.00061 0.00000 -0.04590 -0.04577 5.27376 R9 4.63648 -0.00122 0.00000 -0.09197 -0.09205 4.54443 R10 4.75059 -0.00026 0.00000 -0.05956 -0.05957 4.69102 R11 2.62049 -0.00043 0.00000 -0.00016 -0.00019 2.62030 R12 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R13 5.14712 -0.00061 0.00000 -0.04050 -0.04056 5.10656 R14 5.32012 -0.00061 0.00000 -0.04653 -0.04640 5.27372 R15 5.14693 -0.00063 0.00000 -0.04039 -0.04045 5.10648 R16 5.31887 -0.00060 0.00000 -0.04558 -0.04545 5.27342 R17 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R18 2.02787 0.00122 0.00000 0.00303 0.00303 2.03090 R19 3.96506 -0.00141 0.00000 -0.09327 -0.09324 3.87182 R20 4.63597 -0.00120 0.00000 -0.09214 -0.09221 4.54375 R21 4.75010 -0.00027 0.00000 -0.05943 -0.05944 4.69065 R22 5.14716 -0.00062 0.00000 -0.04056 -0.04061 5.10654 R23 4.75005 -0.00027 0.00000 -0.05944 -0.05944 4.69060 R24 4.63601 -0.00120 0.00000 -0.09215 -0.09223 4.54377 R25 5.32019 -0.00061 0.00000 -0.04660 -0.04647 5.27372 R26 2.02787 0.00122 0.00000 0.00303 0.00303 2.03090 R27 2.03291 -0.00023 0.00000 -0.00068 -0.00067 2.03223 R28 2.62051 -0.00044 0.00000 -0.00017 -0.00020 2.62031 R29 2.62070 -0.00052 0.00000 -0.00009 -0.00011 2.62058 R30 2.03249 0.00028 0.00000 0.00038 0.00038 2.03287 R31 2.03282 -0.00020 0.00000 -0.00062 -0.00061 2.03220 R32 2.02780 0.00125 0.00000 0.00305 0.00306 2.03086 A1 1.99688 -0.00026 0.00000 -0.00558 -0.00574 1.99114 A2 2.08174 -0.00012 0.00000 -0.00498 -0.00520 2.07653 A3 2.08287 -0.00005 0.00000 -0.00539 -0.00553 2.07733 A4 2.11486 -0.00004 0.00000 -0.01013 -0.01030 2.10456 A5 2.06076 0.00001 0.00000 0.00189 0.00187 2.06263 A6 2.06086 -0.00001 0.00000 0.00188 0.00186 2.06272 A7 2.08281 -0.00005 0.00000 -0.00530 -0.00544 2.07737 A8 2.08186 -0.00013 0.00000 -0.00500 -0.00522 2.07664 A9 1.99679 -0.00025 0.00000 -0.00554 -0.00570 1.99109 A10 1.99677 -0.00025 0.00000 -0.00553 -0.00569 1.99109 A11 2.08187 -0.00013 0.00000 -0.00500 -0.00522 2.07665 A12 2.08281 -0.00004 0.00000 -0.00530 -0.00544 2.07737 A13 2.11481 -0.00004 0.00000 -0.01011 -0.01028 2.10452 A14 2.06088 -0.00001 0.00000 0.00188 0.00185 2.06273 A15 2.06079 0.00000 0.00000 0.00188 0.00186 2.06265 A16 2.08290 -0.00005 0.00000 -0.00541 -0.00555 2.07735 A17 2.08167 -0.00011 0.00000 -0.00496 -0.00518 2.07649 A18 1.99693 -0.00026 0.00000 -0.00561 -0.00577 1.99116 D1 0.57528 0.00072 0.00000 0.04015 0.04003 0.61531 D2 -2.89610 0.00059 0.00000 0.01886 0.01880 -2.87730 D3 -3.10449 -0.00021 0.00000 0.00599 0.00599 -3.09850 D4 -0.29268 -0.00034 0.00000 -0.01531 -0.01524 -0.30792 D5 3.10419 0.00023 0.00000 -0.00589 -0.00589 3.09830 D6 -0.57567 -0.00071 0.00000 -0.03980 -0.03968 -0.61535 D7 0.29240 0.00036 0.00000 0.01541 0.01535 0.30775 D8 2.89573 -0.00058 0.00000 -0.01851 -0.01845 2.87728 D9 -0.57575 -0.00071 0.00000 -0.03975 -0.03963 -0.61538 D10 2.89564 -0.00058 0.00000 -0.01845 -0.01840 2.87725 D11 3.10413 0.00023 0.00000 -0.00585 -0.00585 3.09828 D12 0.29234 0.00036 0.00000 0.01544 0.01538 0.30772 D13 -3.10458 -0.00021 0.00000 0.00603 0.00603 -3.09855 D14 0.57515 0.00072 0.00000 0.04023 0.04011 0.61526 D15 -0.29277 -0.00034 0.00000 -0.01527 -0.01521 -0.30798 D16 -2.89623 0.00059 0.00000 0.01893 0.01888 -2.87735 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041742 0.001800 NO RMS Displacement 0.018335 0.001200 NO Predicted change in Energy=-1.067781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997962 -1.204000 0.233895 2 1 0 -0.856434 -1.275706 1.296811 3 1 0 -1.309552 -2.122653 -0.230294 4 6 0 -1.420449 0.000617 -0.307845 5 6 0 -0.996931 1.204808 0.233657 6 1 0 -1.794472 0.000659 -1.316481 7 1 0 -1.307536 2.123694 -0.230759 8 1 0 -0.855337 1.276666 1.296571 9 6 0 0.997951 1.203997 -0.233619 10 1 0 0.856402 1.276014 -1.296529 11 1 0 1.309341 2.122607 0.230817 12 6 0 1.420465 -0.000572 0.307839 13 6 0 0.996904 -1.204794 -0.233946 14 1 0 1.794532 -0.000886 1.316456 15 1 0 1.307740 -2.123751 0.230138 16 1 0 0.855237 -1.276258 -1.296851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074692 0.000000 3 H 1.075398 1.804074 0.000000 4 C 1.386752 2.126507 2.127578 0.000000 5 C 2.408809 2.702404 3.374163 1.386603 0.000000 6 H 2.118796 3.055865 2.433804 1.075751 2.118720 7 H 3.374209 3.754048 4.246347 2.127474 1.075410 8 H 2.702467 2.552372 3.754064 2.126453 1.074709 9 C 3.162387 3.453967 4.048602 2.702275 2.048878 10 H 3.454177 4.021255 4.168831 2.790732 2.404451 11 H 4.048453 4.168387 5.009336 3.499250 2.482187 12 C 2.702313 2.790753 3.499400 2.906864 2.702267 13 C 2.048992 2.404810 2.482381 2.702234 3.162312 14 H 3.227607 2.941628 4.065669 3.602007 3.227758 15 H 2.482381 2.557464 2.657482 3.499340 4.048559 16 H 2.404735 3.107556 2.557389 2.790571 3.453791 6 7 8 9 10 6 H 0.000000 7 H 2.433758 0.000000 8 H 3.055848 1.804072 0.000000 9 C 3.227729 2.482160 2.404462 0.000000 10 H 2.941779 2.556767 3.107123 1.074709 0.000000 11 H 4.065766 2.657273 2.556810 1.075411 1.804067 12 C 3.601976 3.499226 2.790735 1.386608 2.126460 13 C 3.227503 4.048368 3.454117 2.408791 2.702449 14 H 4.451214 4.065776 2.941826 2.118730 3.055855 15 H 4.065571 5.009280 4.168815 3.374159 3.754040 16 H 2.941404 4.168191 4.021109 2.702313 2.552272 11 12 13 14 15 11 H 0.000000 12 C 2.127479 0.000000 13 C 3.374199 1.386754 0.000000 14 H 2.433771 1.075748 2.118809 0.000000 15 H 4.246358 2.127589 1.075395 2.433847 0.000000 16 H 3.753966 2.126473 1.074683 3.055850 1.804078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.992322 1.204177 0.256005 2 1 0 0.827220 1.275848 1.315518 3 1 0 1.313990 2.122884 -0.201146 4 6 0 1.426928 -0.000366 -0.276230 5 6 0 0.991690 -1.204632 0.255729 6 1 0 1.823251 -0.000337 -1.276313 7 1 0 1.312679 -2.123462 -0.201683 8 1 0 0.826545 -1.276524 1.315237 9 6 0 -0.992326 -1.204142 -0.255719 10 1 0 -0.827204 -1.276125 -1.315225 11 1 0 -1.313800 -2.122807 0.201684 12 6 0 -1.426954 0.000353 0.276233 13 6 0 -0.991666 1.204649 -0.256007 14 1 0 -1.823320 0.000596 1.276297 15 1 0 -1.312878 2.123551 0.201068 16 1 0 -0.826449 1.276147 -1.315504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051331 3.9510840 2.4426492 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 231.0574808079 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619104150 A.U. after 12 cycles Convg = 0.5338D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001994994 -0.001394114 0.001636460 2 1 -0.000289460 -0.000123246 -0.000498197 3 1 0.000275929 -0.000479335 0.000129342 4 6 0.002708782 -0.000085925 -0.001356550 5 6 0.001970114 0.001495947 0.001709977 6 1 -0.000096141 0.000002044 -0.000119990 7 1 0.000273637 0.000471635 0.000134628 8 1 -0.000302143 0.000115977 -0.000509524 9 6 -0.001967901 0.001495105 -0.001706696 10 1 0.000302366 0.000114700 0.000509616 11 1 -0.000274450 0.000471550 -0.000134072 12 6 -0.002716570 -0.000084222 0.001354450 13 6 -0.001992534 -0.001392477 -0.001632617 14 1 0.000096378 0.000001781 0.000120752 15 1 -0.000275793 -0.000480336 -0.000129120 16 1 0.000292792 -0.000129085 0.000491540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716570 RMS 0.001083890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002339233 RMS 0.000829703 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04110 0.00392 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02809 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32371 0.32614 Eigenvalues --- 0.33103 0.33327 0.33640 0.34715 0.35723 Eigenvalues --- 0.36469 0.36483 0.36660 0.43864 0.44247 Eigenvalues --- 0.45389 0.459021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R23 R10 1 0.37772 -0.37711 -0.21929 -0.21924 0.21897 R6 D13 D3 D5 D11 1 0.21894 0.16041 0.16039 0.15972 0.15967 RFO step: Lambda0=3.442425546D-10 Lambda=-1.09086700D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.02463701 RMS(Int)= 0.00019309 Iteration 2 RMS(Cart)= 0.00012457 RMS(Int)= 0.00003113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00081 0.00000 -0.00343 -0.00342 2.02745 R2 2.03221 0.00068 0.00000 0.00171 0.00172 2.03393 R3 2.62058 0.00225 0.00000 0.00671 0.00673 2.62731 R4 5.10663 -0.00121 0.00000 -0.08820 -0.08820 5.01843 R5 3.87203 -0.00098 0.00000 -0.08784 -0.08775 3.78428 R6 4.69102 -0.00070 0.00000 -0.09089 -0.09090 4.60012 R7 4.54429 0.00036 0.00000 -0.02439 -0.02438 4.51991 R8 5.27376 0.00034 0.00000 -0.03836 -0.03841 5.23535 R9 4.54443 0.00036 0.00000 -0.02454 -0.02453 4.51990 R10 4.69102 -0.00070 0.00000 -0.09092 -0.09093 4.60009 R11 2.62030 0.00234 0.00000 0.00684 0.00687 2.62717 R12 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R13 5.10656 -0.00119 0.00000 -0.08847 -0.08848 5.01808 R14 5.27372 0.00034 0.00000 -0.03890 -0.03895 5.23477 R15 5.10648 -0.00121 0.00000 -0.08799 -0.08800 5.01849 R16 5.27342 0.00034 0.00000 -0.03796 -0.03801 5.23541 R17 2.03223 0.00068 0.00000 0.00169 0.00170 2.03393 R18 2.03090 -0.00084 0.00000 -0.00347 -0.00346 2.02744 R19 3.87182 -0.00097 0.00000 -0.08803 -0.08794 3.78388 R20 4.54375 0.00039 0.00000 -0.02427 -0.02426 4.51949 R21 4.69065 -0.00070 0.00000 -0.09099 -0.09099 4.59966 R22 5.10654 -0.00119 0.00000 -0.08842 -0.08842 5.01812 R23 4.69060 -0.00070 0.00000 -0.09089 -0.09090 4.59971 R24 4.54377 0.00039 0.00000 -0.02432 -0.02431 4.51946 R25 5.27372 0.00034 0.00000 -0.03891 -0.03895 5.23477 R26 2.03090 -0.00084 0.00000 -0.00347 -0.00346 2.02744 R27 2.03223 0.00068 0.00000 0.00170 0.00170 2.03393 R28 2.62031 0.00234 0.00000 0.00683 0.00686 2.62717 R29 2.62058 0.00225 0.00000 0.00671 0.00673 2.62732 R30 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R31 2.03220 0.00068 0.00000 0.00171 0.00172 2.03392 R32 2.03086 -0.00080 0.00000 -0.00341 -0.00340 2.02745 A1 1.99114 -0.00027 0.00000 -0.00550 -0.00556 1.98558 A2 2.07653 0.00001 0.00000 -0.00148 -0.00150 2.07503 A3 2.07733 0.00034 0.00000 -0.00144 -0.00149 2.07584 A4 2.10456 0.00123 0.00000 -0.00219 -0.00218 2.10238 A5 2.06263 -0.00047 0.00000 -0.00016 -0.00019 2.06244 A6 2.06272 -0.00048 0.00000 -0.00020 -0.00023 2.06249 A7 2.07737 0.00034 0.00000 -0.00145 -0.00150 2.07587 A8 2.07664 0.00001 0.00000 -0.00156 -0.00159 2.07505 A9 1.99109 -0.00026 0.00000 -0.00548 -0.00554 1.98556 A10 1.99109 -0.00026 0.00000 -0.00548 -0.00553 1.98555 A11 2.07665 0.00001 0.00000 -0.00157 -0.00160 2.07505 A12 2.07737 0.00034 0.00000 -0.00145 -0.00150 2.07587 A13 2.10452 0.00123 0.00000 -0.00216 -0.00215 2.10237 A14 2.06273 -0.00048 0.00000 -0.00021 -0.00024 2.06249 A15 2.06265 -0.00047 0.00000 -0.00017 -0.00020 2.06245 A16 2.07735 0.00034 0.00000 -0.00145 -0.00150 2.07585 A17 2.07649 0.00002 0.00000 -0.00144 -0.00146 2.07502 A18 1.99116 -0.00027 0.00000 -0.00552 -0.00558 1.98559 D1 0.61531 -0.00077 0.00000 0.01520 0.01523 0.63055 D2 -2.87730 0.00002 0.00000 0.00707 0.00708 -2.87022 D3 -3.09850 -0.00069 0.00000 -0.00242 -0.00240 -3.10090 D4 -0.30792 0.00011 0.00000 -0.01055 -0.01056 -0.31848 D5 3.09830 0.00070 0.00000 0.00274 0.00272 3.10103 D6 -0.61535 0.00079 0.00000 -0.01502 -0.01505 -0.63040 D7 0.30775 -0.00010 0.00000 0.01087 0.01087 0.31861 D8 2.87728 -0.00001 0.00000 -0.00689 -0.00690 2.87038 D9 -0.61538 0.00079 0.00000 -0.01499 -0.01502 -0.63040 D10 2.87725 -0.00001 0.00000 -0.00687 -0.00687 2.87037 D11 3.09828 0.00069 0.00000 0.00277 0.00275 3.10103 D12 0.30772 -0.00010 0.00000 0.01089 0.01089 0.31862 D13 -3.09855 -0.00069 0.00000 -0.00238 -0.00236 -3.10091 D14 0.61526 -0.00077 0.00000 0.01523 0.01526 0.63052 D15 -0.30798 0.00011 0.00000 -0.01050 -0.01051 -0.31849 D16 -2.87735 0.00002 0.00000 0.00711 0.00711 -2.87024 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.077243 0.001800 NO RMS Displacement 0.024691 0.001200 NO Predicted change in Energy=-5.543707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972153 -1.206361 0.241750 2 1 0 -0.851494 -1.279686 1.305300 3 1 0 -1.283180 -2.125537 -0.223885 4 6 0 -1.393104 0.000688 -0.304882 5 6 0 -0.971023 1.207197 0.241871 6 1 0 -1.753687 0.000896 -1.318522 7 1 0 -1.281254 2.126746 -0.223562 8 1 0 -0.850156 1.280249 1.305412 9 6 0 0.972017 1.206372 -0.241830 10 1 0 0.851232 1.279575 -1.305369 11 1 0 1.283008 2.125642 0.223650 12 6 0 1.393087 -0.000514 0.304874 13 6 0 0.971138 -1.207186 -0.241830 14 1 0 1.753657 -0.000653 1.318518 15 1 0 1.281392 -2.126647 0.223750 16 1 0 0.850420 -1.280339 -1.305385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072882 0.000000 3 H 1.076307 1.800062 0.000000 4 C 1.390314 2.127295 2.130604 0.000000 5 C 2.413559 2.707352 3.379569 1.390236 0.000000 6 H 2.121960 3.055861 2.437483 1.075865 2.121922 7 H 3.379595 3.758443 4.252283 2.130551 1.076309 8 H 2.707304 2.559936 3.758409 2.127232 1.072876 9 C 3.136068 3.449534 4.023412 2.655456 2.002342 10 H 3.449375 4.032950 4.161743 2.770121 2.391611 11 H 4.023471 4.162009 4.985792 3.457796 2.434035 12 C 2.655637 2.770428 3.457992 2.852133 2.655476 13 C 2.002555 2.391831 2.434263 2.655668 3.136112 14 H 3.169101 2.902225 4.014538 3.540838 3.168903 15 H 2.434279 2.536986 2.603345 3.458025 4.023459 16 H 2.391834 3.116438 2.536976 2.770457 3.449564 6 7 8 9 10 6 H 0.000000 7 H 2.437492 0.000000 8 H 3.055837 1.800045 0.000000 9 C 3.168895 2.434060 2.391595 0.000000 10 H 2.901860 2.536829 3.116231 1.072876 0.000000 11 H 4.014269 2.602967 2.536786 1.076311 1.800045 12 C 3.540848 3.457828 2.770121 1.390237 2.127233 13 C 3.169132 4.023518 3.449406 2.413557 2.707300 14 H 4.388102 4.014289 2.901848 2.121923 3.055837 15 H 4.014567 4.985839 4.161783 3.379570 3.758403 16 H 2.902259 4.162043 4.032968 2.707335 2.559914 11 12 13 14 15 11 H 0.000000 12 C 2.130553 0.000000 13 C 3.379596 1.390317 0.000000 14 H 2.437494 1.075865 2.121966 0.000000 15 H 4.252289 2.130610 1.076305 2.437499 0.000000 16 H 3.758428 2.127292 1.072881 3.055863 1.800064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.967185 1.207121 0.257506 2 1 0 0.829249 1.280320 1.318963 3 1 0 1.285021 2.126547 -0.203008 4 6 0 1.397856 0.000409 -0.282255 5 6 0 0.967884 -1.206438 0.257561 6 1 0 1.774821 0.000506 -1.289918 7 1 0 1.286315 -2.125736 -0.202801 8 1 0 0.829851 -1.279616 1.319002 9 6 0 -0.967061 -1.207069 -0.257568 10 1 0 -0.828999 -1.280147 -1.319012 11 1 0 -1.284858 -2.126590 0.202792 12 6 0 -1.397851 -0.000521 0.282264 13 6 0 -0.968013 1.206488 -0.257506 14 1 0 -1.774803 -0.000688 1.289930 15 1 0 -1.286469 2.125699 0.203003 16 1 0 -0.830128 1.279767 -1.318963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800613 4.1005842 2.4973703 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 232.3801063149 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619105176 A.U. after 10 cycles Convg = 0.3817D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488828 0.000614170 -0.003318349 2 1 0.000781055 0.000018881 0.001033509 3 1 -0.000619436 0.000206408 0.000245508 4 6 -0.003094293 -0.000071479 0.000870945 5 6 -0.001475958 -0.000545086 -0.003285385 6 1 -0.000083001 0.000001640 0.000097195 7 1 -0.000620570 -0.000207094 0.000245065 8 1 0.000770103 -0.000019204 0.001039852 9 6 0.001477858 -0.000542120 0.003286952 10 1 -0.000771095 -0.000018748 -0.001039665 11 1 0.000621441 -0.000208783 -0.000245961 12 6 0.003094284 -0.000074272 -0.000873841 13 6 0.001487368 0.000620677 0.003319328 14 1 0.000083066 0.000001083 -0.000096991 15 1 0.000618988 0.000204996 -0.000244360 16 1 -0.000780982 0.000018931 -0.001033801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319328 RMS 0.001316123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001791484 RMS 0.000823730 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04103 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02849 0.03140 Eigenvalues --- 0.03956 0.09832 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32313 0.32427 Eigenvalues --- 0.32734 0.32917 0.33560 0.34656 0.35646 Eigenvalues --- 0.36475 0.36483 0.36708 0.43873 0.44639 Eigenvalues --- 0.45291 0.458701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R5 R21 R23 R10 1 0.37739 -0.37725 0.22059 0.22054 -0.21959 R6 D13 D3 D5 D11 1 -0.21955 -0.15953 -0.15951 -0.15880 -0.15875 RFO step: Lambda0=5.996969116D-09 Lambda=-5.00210710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487713 RMS(Int)= 0.00010004 Iteration 2 RMS(Cart)= 0.00008091 RMS(Int)= 0.00003810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R2 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R3 2.62731 -0.00134 0.00000 -0.00105 -0.00102 2.62630 R4 5.01843 0.00159 0.00000 0.03152 0.03148 5.04991 R5 3.78428 0.00042 0.00000 0.00654 0.00672 3.79100 R6 4.60012 0.00097 0.00000 0.02482 0.02480 4.62492 R7 4.51991 -0.00104 0.00000 -0.03319 -0.03322 4.48669 R8 5.23535 -0.00034 0.00000 -0.00410 -0.00411 5.23124 R9 4.51990 -0.00104 0.00000 -0.03323 -0.03326 4.48665 R10 4.60009 0.00097 0.00000 0.02487 0.02485 4.62494 R11 2.62717 -0.00128 0.00000 -0.00099 -0.00096 2.62621 R12 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R13 5.01808 0.00160 0.00000 0.03161 0.03157 5.04965 R14 5.23477 -0.00033 0.00000 -0.00406 -0.00406 5.23071 R15 5.01849 0.00158 0.00000 0.03147 0.03143 5.04991 R16 5.23541 -0.00034 0.00000 -0.00411 -0.00411 5.23129 R17 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 R18 2.02744 0.00179 0.00000 0.00367 0.00369 2.03113 R19 3.78388 0.00041 0.00000 0.00687 0.00705 3.79093 R20 4.51949 -0.00102 0.00000 -0.03279 -0.03282 4.48667 R21 4.59966 0.00096 0.00000 0.02502 0.02500 4.62466 R22 5.01812 0.00160 0.00000 0.03156 0.03152 5.04964 R23 4.59971 0.00096 0.00000 0.02497 0.02495 4.62466 R24 4.51946 -0.00102 0.00000 -0.03276 -0.03280 4.48667 R25 5.23477 -0.00033 0.00000 -0.00408 -0.00408 5.23069 R26 2.02744 0.00179 0.00000 0.00367 0.00369 2.03113 R27 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03292 R28 2.62717 -0.00128 0.00000 -0.00099 -0.00096 2.62621 R29 2.62732 -0.00135 0.00000 -0.00105 -0.00102 2.62630 R30 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R31 2.03392 -0.00067 0.00000 -0.00102 -0.00101 2.03291 R32 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 A1 1.98558 0.00000 0.00000 -0.00041 -0.00041 1.98517 A2 2.07503 -0.00020 0.00000 -0.00160 -0.00162 2.07341 A3 2.07584 0.00001 0.00000 0.00079 0.00077 2.07662 A4 2.10238 -0.00084 0.00000 -0.00164 -0.00165 2.10073 A5 2.06244 0.00034 0.00000 0.00052 0.00052 2.06296 A6 2.06249 0.00033 0.00000 0.00053 0.00053 2.06302 A7 2.07587 0.00001 0.00000 0.00081 0.00080 2.07666 A8 2.07505 -0.00020 0.00000 -0.00157 -0.00159 2.07346 A9 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 A10 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 A11 2.07505 -0.00020 0.00000 -0.00157 -0.00159 2.07346 A12 2.07587 0.00001 0.00000 0.00081 0.00080 2.07666 A13 2.10237 -0.00084 0.00000 -0.00163 -0.00164 2.10073 A14 2.06249 0.00033 0.00000 0.00052 0.00052 2.06302 A15 2.06245 0.00034 0.00000 0.00052 0.00052 2.06296 A16 2.07585 0.00001 0.00000 0.00078 0.00077 2.07662 A17 2.07502 -0.00020 0.00000 -0.00160 -0.00161 2.07341 A18 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98517 D1 0.63055 0.00066 0.00000 0.00461 0.00464 0.63519 D2 -2.87022 0.00020 0.00000 0.00289 0.00291 -2.86731 D3 -3.10090 0.00032 0.00000 0.00225 0.00224 -3.09866 D4 -0.31848 -0.00014 0.00000 0.00053 0.00051 -0.31797 D5 3.10103 -0.00031 0.00000 -0.00237 -0.00236 3.09866 D6 -0.63040 -0.00065 0.00000 -0.00460 -0.00463 -0.63502 D7 0.31861 0.00015 0.00000 -0.00065 -0.00063 0.31799 D8 2.87038 -0.00019 0.00000 -0.00287 -0.00290 2.86748 D9 -0.63040 -0.00065 0.00000 -0.00458 -0.00461 -0.63501 D10 2.87037 -0.00019 0.00000 -0.00285 -0.00287 2.86750 D11 3.10103 -0.00031 0.00000 -0.00237 -0.00236 3.09867 D12 0.31862 0.00015 0.00000 -0.00064 -0.00062 0.31800 D13 -3.10091 0.00032 0.00000 0.00227 0.00226 -3.09865 D14 0.63052 0.00066 0.00000 0.00464 0.00468 0.63520 D15 -0.31849 -0.00014 0.00000 0.00054 0.00052 -0.31796 D16 -2.87024 0.00020 0.00000 0.00292 0.00294 -2.86730 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054751 0.001800 NO RMS Displacement 0.014867 0.001200 NO Predicted change in Energy=-2.527393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976843 -1.205346 0.229964 2 1 0 -0.843283 -1.277735 1.294007 3 1 0 -1.292611 -2.124892 -0.230479 4 6 0 -1.407099 0.000689 -0.310256 5 6 0 -0.975759 1.206167 0.230223 6 1 0 -1.782660 0.000946 -1.318395 7 1 0 -1.290670 2.126136 -0.229972 8 1 0 -0.841973 1.278191 1.294256 9 6 0 0.976765 1.205359 -0.230181 10 1 0 0.843043 1.277545 -1.294211 11 1 0 1.292451 2.125038 0.230058 12 6 0 1.407081 -0.000511 0.310243 13 6 0 0.975814 -1.206155 -0.230045 14 1 0 1.782628 -0.000621 1.318387 15 1 0 1.290797 -2.125991 0.230358 16 1 0 0.842218 -1.278378 -1.294096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074834 0.000000 3 H 1.075770 1.801008 0.000000 4 C 1.389777 2.127420 2.130157 0.000000 5 C 2.411514 2.705357 3.377662 1.389730 0.000000 6 H 2.121768 3.056485 2.437807 1.075821 2.121760 7 H 3.377691 3.756195 4.251028 2.130146 1.075774 8 H 2.705340 2.555926 3.756176 2.127401 1.074827 9 C 3.136848 3.435328 4.029967 2.672161 2.006071 10 H 3.435090 4.008993 4.155613 2.767971 2.374244 11 H 4.030032 4.155985 4.995653 3.477408 2.447264 12 C 2.672295 2.768254 3.477601 2.881775 2.672153 13 C 2.006110 2.374232 2.447413 2.672299 3.136843 14 H 3.201672 2.920107 4.045813 3.581457 3.201428 15 H 2.447402 2.530847 2.624189 3.477596 4.029957 16 H 2.374252 3.088559 2.530882 2.768281 3.435339 6 7 8 9 10 6 H 0.000000 7 H 2.437858 0.000000 8 H 3.056500 1.801002 0.000000 9 C 3.201445 2.447262 2.374241 0.000000 10 H 2.919693 2.530898 3.088598 1.074827 0.000000 11 H 4.045465 2.623765 2.530896 1.075773 1.801002 12 C 3.581468 3.477401 2.767960 1.389731 2.127402 13 C 3.201684 4.030027 3.435087 2.411514 2.705336 14 H 4.434400 4.045450 2.919671 2.121760 3.056501 15 H 4.045817 4.995643 4.155603 3.377662 3.756175 16 H 2.920145 4.155994 4.009003 2.705359 2.555923 11 12 13 14 15 11 H 0.000000 12 C 2.130148 0.000000 13 C 3.377692 1.389777 0.000000 14 H 2.437860 1.075821 2.121768 0.000000 15 H 4.251029 2.130156 1.075770 2.437806 0.000000 16 H 3.756194 2.127420 1.074834 3.056485 1.801008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -0.969621 1.205765 -0.256899 2 1 0 -0.806675 1.278074 -1.316846 3 1 0 -1.297624 2.125449 0.194627 4 6 0 -1.415130 -0.000084 0.271238 5 6 0 -0.969502 -1.205749 -0.257096 6 1 0 -1.818412 -0.000165 1.268612 7 1 0 -1.297382 -2.125579 0.194231 8 1 0 -0.806388 -1.277852 -1.317024 9 6 0 0.969551 -1.205714 0.257097 10 1 0 0.806443 -1.277821 1.317026 11 1 0 1.297467 -2.125532 -0.194228 12 6 0 1.415125 -0.000031 -0.271243 13 6 0 0.969576 1.205800 0.256903 14 1 0 1.818393 -0.000097 -1.268622 15 1 0 1.297534 2.125497 -0.194631 16 1 0 0.806651 1.278102 1.316854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991412 4.0565796 2.4790534 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 232.0574496428 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619248774 A.U. after 12 cycles Convg = 0.5020D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548338 -0.000108903 0.002019573 2 1 -0.000773703 -0.000035327 -0.000287262 3 1 -0.000091849 -0.000182535 -0.000105895 4 6 0.000728083 -0.000029105 -0.000416317 5 6 -0.000556879 0.000140597 0.002011964 6 1 0.000042141 0.000003554 -0.000058667 7 1 -0.000098033 0.000178573 -0.000104518 8 1 -0.000773408 0.000034603 -0.000283390 9 6 0.000556569 0.000138407 -0.002012009 10 1 0.000773547 0.000033887 0.000283642 11 1 0.000097984 0.000178746 0.000104887 12 6 -0.000727471 -0.000027790 0.000415224 13 6 0.000548963 -0.000109913 -0.002019295 14 1 -0.000042015 0.000003543 0.000058820 15 1 0.000092188 -0.000182413 0.000105564 16 1 0.000772221 -0.000035926 0.000287680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019573 RMS 0.000675271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927273 RMS 0.000378180 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04098 0.00796 0.01610 0.01725 0.01742 Eigenvalues --- 0.02019 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02786 0.02852 0.03154 Eigenvalues --- 0.05365 0.09605 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32251 0.32483 Eigenvalues --- 0.32946 0.33175 0.33567 0.34655 0.35683 Eigenvalues --- 0.36483 0.36485 0.37593 0.43833 0.45286 Eigenvalues --- 0.45351 0.458471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R5 R21 R23 R10 1 0.37799 -0.37787 0.22028 0.22024 -0.21917 R6 D13 D3 D5 D11 1 -0.21913 -0.15974 -0.15973 -0.15897 -0.15892 RFO step: Lambda0=4.796692904D-11 Lambda=-1.59309495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753616 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R2 2.03291 0.00028 0.00000 0.00033 0.00033 2.03325 R3 2.62630 0.00042 0.00000 -0.00081 -0.00081 2.62549 R4 5.04991 -0.00046 0.00000 0.01034 0.01033 5.06024 R5 3.79100 0.00021 0.00000 0.03064 0.03065 3.82165 R6 4.62492 -0.00008 0.00000 0.02319 0.02319 4.64811 R7 4.48669 0.00086 0.00000 0.03617 0.03616 4.52284 R8 5.23124 0.00028 0.00000 0.01747 0.01748 5.24873 R9 4.48665 0.00087 0.00000 0.03622 0.03621 4.52286 R10 4.62494 -0.00008 0.00000 0.02316 0.02316 4.64811 R11 2.62621 0.00044 0.00000 -0.00078 -0.00078 2.62543 R12 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R13 5.04965 -0.00045 0.00000 0.01044 0.01043 5.06008 R14 5.23071 0.00029 0.00000 0.01776 0.01777 5.24848 R15 5.04991 -0.00046 0.00000 0.01033 0.01032 5.06023 R16 5.23129 0.00028 0.00000 0.01739 0.01740 5.24870 R17 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R18 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R19 3.79093 0.00021 0.00000 0.03054 0.03055 3.82148 R20 4.48667 0.00086 0.00000 0.03602 0.03601 4.52268 R21 4.62466 -0.00008 0.00000 0.02324 0.02324 4.64790 R22 5.04964 -0.00045 0.00000 0.01046 0.01045 5.06009 R23 4.62466 -0.00008 0.00000 0.02325 0.02325 4.64790 R24 4.48667 0.00086 0.00000 0.03602 0.03601 4.52268 R25 5.23069 0.00029 0.00000 0.01778 0.01780 5.24848 R26 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R27 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R28 2.62621 0.00044 0.00000 -0.00078 -0.00078 2.62543 R29 2.62630 0.00042 0.00000 -0.00080 -0.00080 2.62549 R30 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R31 2.03291 0.00028 0.00000 0.00033 0.00033 2.03324 R32 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 A1 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 A2 2.07341 0.00007 0.00000 0.00144 0.00142 2.07484 A3 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07693 A4 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A5 2.06296 -0.00004 0.00000 -0.00026 -0.00027 2.06270 A6 2.06302 -0.00005 0.00000 -0.00028 -0.00029 2.06273 A7 2.07666 -0.00006 0.00000 0.00028 0.00028 2.07694 A8 2.07346 0.00006 0.00000 0.00141 0.00139 2.07485 A9 1.98517 0.00005 0.00000 0.00150 0.00150 1.98667 A10 1.98517 0.00005 0.00000 0.00150 0.00150 1.98667 A11 2.07346 0.00006 0.00000 0.00141 0.00139 2.07485 A12 2.07666 -0.00006 0.00000 0.00028 0.00028 2.07694 A13 2.10073 0.00016 0.00000 0.00342 0.00339 2.10412 A14 2.06302 -0.00005 0.00000 -0.00028 -0.00028 2.06273 A15 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06270 A16 2.07662 -0.00006 0.00000 0.00032 0.00032 2.07693 A17 2.07341 0.00007 0.00000 0.00143 0.00142 2.07483 A18 1.98517 0.00005 0.00000 0.00153 0.00152 1.98670 D1 0.63519 -0.00032 0.00000 -0.01195 -0.01196 0.62323 D2 -2.86731 -0.00009 0.00000 -0.00318 -0.00318 -2.87049 D3 -3.09866 -0.00020 0.00000 -0.00554 -0.00554 -3.10420 D4 -0.31797 0.00004 0.00000 0.00324 0.00324 -0.31473 D5 3.09866 0.00020 0.00000 0.00556 0.00557 3.10423 D6 -0.63502 0.00033 0.00000 0.01184 0.01185 -0.62318 D7 0.31799 -0.00004 0.00000 -0.00321 -0.00322 0.31477 D8 2.86748 0.00009 0.00000 0.00306 0.00306 2.87055 D9 -0.63501 0.00033 0.00000 0.01182 0.01183 -0.62318 D10 2.86750 0.00009 0.00000 0.00304 0.00305 2.87054 D11 3.09867 0.00020 0.00000 0.00555 0.00556 3.10423 D12 0.31800 -0.00004 0.00000 -0.00322 -0.00323 0.31477 D13 -3.09865 -0.00020 0.00000 -0.00555 -0.00555 -3.10420 D14 0.63520 -0.00032 0.00000 -0.01197 -0.01198 0.62322 D15 -0.31796 0.00004 0.00000 0.00323 0.00323 -0.31473 D16 -2.86730 -0.00009 0.00000 -0.00320 -0.00320 -2.87050 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.017419 0.001800 NO RMS Displacement 0.007538 0.001200 NO Predicted change in Energy=-8.060013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983852 -1.206136 0.235548 2 1 0 -0.852374 -1.278116 1.299084 3 1 0 -1.299002 -2.125202 -0.226686 4 6 0 -1.406071 0.000651 -0.308225 5 6 0 -0.982783 1.206988 0.235631 6 1 0 -1.776914 0.000838 -1.318161 7 1 0 -1.297131 2.126382 -0.226497 8 1 0 -0.851191 1.278768 1.299163 9 6 0 0.983787 1.206169 -0.235588 10 1 0 0.852257 1.278111 -1.299117 11 1 0 1.298908 2.125278 0.226583 12 6 0 1.406062 -0.000548 0.308210 13 6 0 0.982823 -1.206952 -0.235623 14 1 0 1.776907 -0.000721 1.318145 15 1 0 1.297199 -2.126310 0.226556 16 1 0 0.851274 -1.278759 -1.299162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074047 0.000000 3 H 1.075947 1.801389 0.000000 4 C 1.389349 2.127268 2.130109 0.000000 5 C 2.413123 2.706230 3.378937 1.389316 0.000000 6 H 2.121260 3.056218 2.437163 1.075870 2.121251 7 H 3.378950 3.757102 4.251584 2.130089 1.075947 8 H 2.706219 2.556885 3.757094 2.127244 1.074044 9 C 3.148458 3.449403 4.038470 2.677680 2.022238 10 H 3.449344 4.023768 4.166601 2.777376 2.393299 11 H 4.038488 4.166697 5.002116 3.480943 2.459564 12 C 2.677761 2.777506 3.481039 2.878903 2.677684 13 C 2.022328 2.393394 2.459672 2.677758 3.148459 14 H 3.201067 2.923221 4.044890 3.574413 3.200983 15 H 2.459674 2.547629 2.635467 3.481037 4.038474 16 H 2.393385 3.106975 2.547618 2.777490 3.449390 6 7 8 9 10 6 H 0.000000 7 H 2.437183 0.000000 8 H 3.056215 1.801374 0.000000 9 C 3.200978 2.459565 2.393298 0.000000 10 H 2.923069 2.547537 3.106895 1.074044 0.000000 11 H 4.044769 2.635280 2.547535 1.075948 1.801374 12 C 3.574412 3.480947 2.777378 1.389316 2.127244 13 C 3.201061 4.038488 3.449345 2.413122 2.706216 14 H 4.424902 4.044774 2.923073 2.121252 3.056215 15 H 4.044884 5.002119 4.166608 3.378938 3.757091 16 H 2.923201 4.166682 4.023757 2.706218 2.556870 11 12 13 14 15 11 H 0.000000 12 C 2.130090 0.000000 13 C 3.378950 1.389351 0.000000 14 H 2.437184 1.075869 2.121263 0.000000 15 H 4.251588 2.130112 1.075947 2.437173 0.000000 16 H 3.757092 2.127265 1.074046 3.056218 1.801390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.978051 1.206569 0.256669 2 1 0 0.823711 1.278468 1.317134 3 1 0 1.302680 2.125778 -0.198669 4 6 0 1.412365 -0.000029 -0.277920 5 6 0 0.977989 -1.206555 0.256691 6 1 0 1.804833 -0.000036 -1.279651 7 1 0 1.302582 -2.125807 -0.198586 8 1 0 0.823596 -1.278416 1.317148 9 6 0 -0.977998 -1.206546 -0.256692 10 1 0 -0.823606 -1.278407 -1.317149 11 1 0 -1.302597 -2.125797 0.198584 12 6 0 -1.412368 -0.000018 0.277922 13 6 0 -0.978041 1.206576 -0.256669 14 1 0 -1.804838 -0.000024 1.279652 15 1 0 -1.302664 2.125791 0.198660 16 1 0 -0.823690 1.278464 -1.317133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886901 4.0301794 2.4697074 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 231.7024282515 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321018 A.U. after 13 cycles Convg = 0.1869D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081661 0.000266278 -0.000153603 2 1 0.000035052 -0.000010295 0.000128573 3 1 0.000073743 -0.000028884 -0.000039360 4 6 -0.000124142 -0.000031117 0.000070590 5 6 0.000086906 -0.000235424 -0.000141660 6 1 0.000041288 0.000001686 -0.000001955 7 1 0.000071692 0.000028352 -0.000040248 8 1 0.000031047 0.000009163 0.000131851 9 6 -0.000086506 -0.000234793 0.000142055 10 1 -0.000031202 0.000009146 -0.000131909 11 1 -0.000071656 0.000028122 0.000040158 12 6 0.000122922 -0.000031820 -0.000071338 13 6 -0.000081565 0.000268093 0.000154224 14 1 -0.000041141 0.000001426 0.000002126 15 1 -0.000073684 -0.000028994 0.000039519 16 1 -0.000034417 -0.000010938 -0.000129024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268093 RMS 0.000103959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185375 RMS 0.000073873 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04105 0.00901 0.01611 0.01725 0.01743 Eigenvalues --- 0.02041 0.02068 0.02111 0.02205 0.02461 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05367 0.09750 0.13067 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32296 0.32500 Eigenvalues --- 0.32919 0.33139 0.33632 0.34671 0.35681 Eigenvalues --- 0.36483 0.36485 0.37594 0.43859 0.45350 Eigenvalues --- 0.45414 0.458931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R23 R10 1 0.37780 -0.37715 -0.21986 -0.21982 0.21964 R6 D13 D3 D5 D11 1 0.21960 0.15983 0.15982 0.15927 0.15922 RFO step: Lambda0=9.274096803D-10 Lambda=-3.22339031D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116009 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R2 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R3 2.62549 -0.00018 0.00000 -0.00023 -0.00023 2.62526 R4 5.06024 0.00001 0.00000 -0.00140 -0.00140 5.05884 R5 3.82165 0.00000 0.00000 -0.00302 -0.00302 3.81862 R6 4.64811 -0.00006 0.00000 -0.00482 -0.00482 4.64329 R7 4.52284 0.00001 0.00000 -0.00171 -0.00171 4.52114 R8 5.24873 -0.00005 0.00000 -0.00078 -0.00078 5.24794 R9 4.52286 0.00001 0.00000 -0.00172 -0.00172 4.52114 R10 4.64811 -0.00006 0.00000 -0.00482 -0.00482 4.64329 R11 2.62543 -0.00016 0.00000 -0.00020 -0.00020 2.62522 R12 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R13 5.06008 0.00002 0.00000 -0.00130 -0.00130 5.05878 R14 5.24848 -0.00005 0.00000 -0.00069 -0.00069 5.24779 R15 5.06023 0.00001 0.00000 -0.00140 -0.00140 5.05883 R16 5.24870 -0.00005 0.00000 -0.00077 -0.00077 5.24793 R17 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R19 3.82148 0.00000 0.00000 -0.00291 -0.00291 3.81857 R20 4.52268 0.00001 0.00000 -0.00166 -0.00166 4.52102 R21 4.64790 -0.00006 0.00000 -0.00468 -0.00468 4.64322 R22 5.06009 0.00002 0.00000 -0.00131 -0.00131 5.05878 R23 4.64790 -0.00006 0.00000 -0.00469 -0.00469 4.64321 R24 4.52268 0.00001 0.00000 -0.00165 -0.00165 4.52103 R25 5.24848 -0.00005 0.00000 -0.00070 -0.00070 5.24779 R26 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R27 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R28 2.62543 -0.00016 0.00000 -0.00021 -0.00021 2.62522 R29 2.62549 -0.00019 0.00000 -0.00023 -0.00023 2.62526 R30 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R31 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R32 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 A1 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A2 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A3 2.07693 0.00000 0.00000 0.00011 0.00011 2.07704 A4 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A5 2.06270 0.00007 0.00000 0.00016 0.00016 2.06286 A6 2.06273 0.00006 0.00000 0.00015 0.00015 2.06288 A7 2.07694 0.00000 0.00000 0.00011 0.00011 2.07705 A8 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A11 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A12 2.07694 0.00000 0.00000 0.00011 0.00011 2.07705 A13 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A14 2.06273 0.00006 0.00000 0.00015 0.00015 2.06288 A15 2.06270 0.00006 0.00000 0.00016 0.00016 2.06286 A16 2.07693 0.00000 0.00000 0.00011 0.00011 2.07704 A17 2.07483 0.00003 0.00000 0.00000 0.00000 2.07484 A18 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 D1 0.62323 0.00007 0.00000 0.00180 0.00180 0.62503 D2 -2.87049 -0.00003 0.00000 -0.00079 -0.00079 -2.87128 D3 -3.10420 0.00009 0.00000 0.00192 0.00192 -3.10227 D4 -0.31473 -0.00001 0.00000 -0.00067 -0.00067 -0.31539 D5 3.10423 -0.00008 0.00000 -0.00195 -0.00195 3.10228 D6 -0.62318 -0.00006 0.00000 -0.00180 -0.00180 -0.62498 D7 0.31477 0.00002 0.00000 0.00064 0.00064 0.31541 D8 2.87055 0.00003 0.00000 0.00079 0.00079 2.87133 D9 -0.62318 -0.00006 0.00000 -0.00179 -0.00179 -0.62498 D10 2.87054 0.00003 0.00000 0.00079 0.00079 2.87133 D11 3.10423 -0.00008 0.00000 -0.00195 -0.00195 3.10229 D12 0.31477 0.00002 0.00000 0.00064 0.00064 0.31541 D13 -3.10420 0.00009 0.00000 0.00193 0.00193 -3.10227 D14 0.62322 0.00007 0.00000 0.00181 0.00181 0.62503 D15 -0.31473 -0.00001 0.00000 -0.00066 -0.00066 -0.31540 D16 -2.87050 -0.00003 0.00000 -0.00078 -0.00078 -2.87128 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003940 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-1.610854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983018 -1.205637 0.235594 2 1 0 -0.851742 -1.277588 1.299370 3 1 0 -1.296919 -2.125121 -0.226828 4 6 0 -1.406338 0.000639 -0.308143 5 6 0 -0.981984 1.206498 0.235662 6 1 0 -1.776225 0.000820 -1.318415 7 1 0 -1.295093 2.126291 -0.226683 8 1 0 -0.850595 1.278263 1.299436 9 6 0 0.982989 1.205683 -0.235619 10 1 0 0.851659 1.277611 -1.299389 11 1 0 1.296873 2.125190 0.226770 12 6 0 1.406327 -0.000560 0.308127 13 6 0 0.981988 -1.206451 -0.235671 14 1 0 1.776214 -0.000741 1.318398 15 1 0 1.295114 -2.126223 0.226703 16 1 0 0.850650 -1.278234 -1.299450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076019 1.801604 0.000000 4 C 1.389227 2.127331 2.130126 0.000000 5 C 2.412135 2.705387 3.378278 1.389207 0.000000 6 H 2.121240 3.056434 2.437399 1.075855 2.121234 7 H 3.378289 3.756566 4.251412 2.130120 1.076020 8 H 2.705375 2.555851 3.756555 2.127319 1.074257 9 C 3.146696 3.448052 4.036374 2.676990 2.020700 10 H 3.448005 4.022955 4.164776 2.777009 2.392423 11 H 4.036384 4.164842 4.999865 3.479540 2.457085 12 C 2.677021 2.777091 3.479580 2.879388 2.676989 13 C 2.020728 2.392483 2.457123 2.677017 3.146691 14 H 3.199625 2.921789 4.042878 3.574112 3.199594 15 H 2.457121 2.545543 2.631412 3.479575 4.036370 16 H 2.392482 3.106767 2.545543 2.777084 3.448044 6 7 8 9 10 6 H 0.000000 7 H 2.437416 0.000000 8 H 3.056435 1.801602 0.000000 9 C 3.199595 2.457083 2.392424 0.000000 10 H 2.921700 2.545486 3.106696 1.074257 0.000000 11 H 4.042830 2.631332 2.545489 1.076020 1.801602 12 C 3.574111 3.479538 2.777009 1.389208 2.127319 13 C 3.199621 4.036378 3.448002 2.412135 2.705374 14 H 4.424093 4.042829 2.921701 2.121234 3.056435 15 H 4.042873 4.999860 4.164775 3.378278 3.756554 16 H 2.921781 4.164832 4.022949 2.705383 2.555845 11 12 13 14 15 11 H 0.000000 12 C 2.130120 0.000000 13 C 3.378289 1.389227 0.000000 14 H 2.437417 1.075855 2.121240 0.000000 15 H 4.251413 2.130127 1.076019 2.437401 0.000000 16 H 3.756562 2.127330 1.074257 3.056433 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.977217 1.206049 0.256795 2 1 0 0.822970 1.277922 1.317489 3 1 0 1.300666 2.125668 -0.198726 4 6 0 1.412658 -0.000046 -0.277692 5 6 0 0.977138 -1.206086 0.256803 6 1 0 1.804276 -0.000056 -1.279740 7 1 0 1.300523 -2.125744 -0.198687 8 1 0 0.822835 -1.277929 1.317490 9 6 0 -0.977200 -1.206039 -0.256803 10 1 0 -0.822899 -1.277889 -1.317490 11 1 0 -1.300631 -2.125681 0.198686 12 6 0 -1.412659 0.000024 0.277693 13 6 0 -0.977154 1.206096 -0.256795 14 1 0 -1.804278 0.000034 1.279740 15 1 0 -1.300558 2.125732 0.198723 16 1 0 -0.822902 1.277956 -1.317489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911843 4.0329290 2.4715628 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 231.7569914024 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322392 A.U. after 8 cycles Convg = 0.4585D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018281 -0.000070852 -0.000027715 2 1 -0.000004144 -0.000000262 -0.000017727 3 1 -0.000007325 0.000011388 0.000030931 4 6 0.000054184 -0.000012497 -0.000001942 5 6 0.000016430 0.000083971 -0.000018910 6 1 -0.000004174 0.000000907 0.000007576 7 1 -0.000008011 -0.000012350 0.000030605 8 1 -0.000007710 0.000000116 -0.000017037 9 6 -0.000016451 0.000083504 0.000018989 10 1 0.000007791 0.000000080 0.000017076 11 1 0.000007896 -0.000012310 -0.000030501 12 6 -0.000054579 -0.000012425 0.000001780 13 6 -0.000018028 -0.000070960 0.000027810 14 1 0.000004229 0.000000889 -0.000007531 15 1 0.000007411 0.000011333 -0.000030945 16 1 0.000004201 -0.000000533 0.000017540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083971 RMS 0.000028817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058629 RMS 0.000022602 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04104 0.00527 0.01611 0.01725 0.01742 Eigenvalues --- 0.02068 0.02095 0.02113 0.02206 0.02463 Eigenvalues --- 0.02559 0.02582 0.02773 0.02838 0.03431 Eigenvalues --- 0.05365 0.09743 0.13090 0.13496 0.14136 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19256 0.32304 0.32502 Eigenvalues --- 0.32922 0.33134 0.33780 0.34672 0.35680 Eigenvalues --- 0.36483 0.36486 0.37593 0.43866 0.45346 Eigenvalues --- 0.45660 0.458821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R23 R10 1 0.37789 -0.37715 -0.22008 -0.22004 0.21935 R6 D13 D3 D5 D11 1 0.21932 0.16009 0.16007 0.15898 0.15893 RFO step: Lambda0=1.130501942D-11 Lambda=-2.67697775D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026048 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R2 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R3 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R4 5.05884 -0.00002 0.00000 -0.00108 -0.00108 5.05776 R5 3.81862 -0.00002 0.00000 -0.00146 -0.00146 3.81716 R6 4.64329 0.00001 0.00000 -0.00056 -0.00056 4.64273 R7 4.52114 -0.00001 0.00000 -0.00108 -0.00108 4.52006 R8 5.24794 0.00001 0.00000 -0.00075 -0.00075 5.24719 R9 4.52114 -0.00001 0.00000 -0.00108 -0.00108 4.52006 R10 4.64329 0.00000 0.00000 -0.00057 -0.00057 4.64272 R11 2.62522 0.00006 0.00000 0.00018 0.00018 2.62540 R12 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R13 5.05878 -0.00001 0.00000 -0.00107 -0.00107 5.05771 R14 5.24779 0.00001 0.00000 -0.00068 -0.00068 5.24711 R15 5.05883 -0.00002 0.00000 -0.00106 -0.00106 5.05777 R16 5.24793 0.00001 0.00000 -0.00074 -0.00074 5.24719 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R18 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R19 3.81857 -0.00002 0.00000 -0.00144 -0.00144 3.81712 R20 4.52102 -0.00001 0.00000 -0.00098 -0.00098 4.52005 R21 4.64322 0.00000 0.00000 -0.00054 -0.00054 4.64268 R22 5.05878 -0.00001 0.00000 -0.00106 -0.00106 5.05772 R23 4.64321 0.00001 0.00000 -0.00053 -0.00053 4.64268 R24 4.52103 -0.00001 0.00000 -0.00098 -0.00098 4.52005 R25 5.24779 0.00001 0.00000 -0.00067 -0.00067 5.24711 R26 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R27 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R28 2.62522 0.00006 0.00000 0.00018 0.00018 2.62540 R29 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R30 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R31 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R32 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 A1 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A2 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A3 2.07704 0.00002 0.00000 0.00001 0.00001 2.07705 A4 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A5 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A6 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 2.07705 0.00002 0.00000 0.00000 0.00000 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A11 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A12 2.07705 0.00002 0.00000 0.00000 0.00000 2.07705 A13 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A14 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A15 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A16 2.07704 0.00002 0.00000 0.00001 0.00001 2.07705 A17 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A18 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 0.62503 -0.00001 0.00000 0.00032 0.00032 0.62535 D2 -2.87128 0.00001 0.00000 0.00047 0.00047 -2.87080 D3 -3.10227 -0.00003 0.00000 -0.00047 -0.00047 -3.10274 D4 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31571 D5 3.10228 0.00003 0.00000 0.00047 0.00047 3.10275 D6 -0.62498 0.00002 0.00000 -0.00036 -0.00036 -0.62533 D7 0.31541 0.00000 0.00000 0.00032 0.00032 0.31572 D8 2.87133 -0.00001 0.00000 -0.00051 -0.00051 2.87082 D9 -0.62498 0.00002 0.00000 -0.00036 -0.00036 -0.62533 D10 2.87133 -0.00001 0.00000 -0.00051 -0.00051 2.87082 D11 3.10229 0.00003 0.00000 0.00047 0.00047 3.10275 D12 0.31541 0.00000 0.00000 0.00031 0.00031 0.31572 D13 -3.10227 -0.00003 0.00000 -0.00046 -0.00046 -3.10274 D14 0.62503 -0.00001 0.00000 0.00032 0.00032 0.62535 D15 -0.31540 0.00000 0.00000 -0.00031 -0.00031 -0.31571 D16 -2.87128 0.00001 0.00000 0.00047 0.00047 -2.87081 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.338287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,12) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,13) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3892 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.777 -DE/DX = 0.0 ! ! R15 R(4,13) 2.677 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7771 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,9) 2.0207 -DE/DX = 0.0 ! ! R20 R(5,10) 2.3924 -DE/DX = 0.0 ! ! R21 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R22 R(5,12) 2.677 -DE/DX = 0.0 ! ! R23 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,12) 2.777 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8796 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0054 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4919 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 118.1932 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1943 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0064 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.8801 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8267 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8267 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8801 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0064 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.4918 -DE/DX = 0.0001 ! ! A14 A(9,12,14) 118.1943 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1932 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.0054 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 35.8116 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -164.5119 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -177.7471 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -18.0706 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.7478 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.8085 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 18.0716 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 164.5153 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -35.8085 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 164.5153 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 177.7478 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 18.0716 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) -177.7472 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) 35.8115 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -18.0708 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -164.5121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983018 -1.205637 0.235594 2 1 0 -0.851742 -1.277588 1.299370 3 1 0 -1.296919 -2.125121 -0.226828 4 6 0 -1.406338 0.000639 -0.308143 5 6 0 -0.981984 1.206498 0.235662 6 1 0 -1.776225 0.000820 -1.318415 7 1 0 -1.295093 2.126291 -0.226683 8 1 0 -0.850595 1.278263 1.299436 9 6 0 0.982989 1.205683 -0.235619 10 1 0 0.851659 1.277611 -1.299389 11 1 0 1.296873 2.125190 0.226770 12 6 0 1.406327 -0.000560 0.308127 13 6 0 0.981988 -1.206451 -0.235671 14 1 0 1.776214 -0.000741 1.318398 15 1 0 1.295114 -2.126223 0.226703 16 1 0 0.850650 -1.278234 -1.299450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076019 1.801604 0.000000 4 C 1.389227 2.127331 2.130126 0.000000 5 C 2.412135 2.705387 3.378278 1.389207 0.000000 6 H 2.121240 3.056434 2.437399 1.075855 2.121234 7 H 3.378289 3.756566 4.251412 2.130120 1.076020 8 H 2.705375 2.555851 3.756555 2.127319 1.074257 9 C 3.146696 3.448052 4.036374 2.676990 2.020700 10 H 3.448005 4.022955 4.164776 2.777009 2.392423 11 H 4.036384 4.164842 4.999865 3.479540 2.457085 12 C 2.677021 2.777091 3.479580 2.879388 2.676989 13 C 2.020728 2.392483 2.457123 2.677017 3.146691 14 H 3.199625 2.921789 4.042878 3.574112 3.199594 15 H 2.457121 2.545543 2.631412 3.479575 4.036370 16 H 2.392482 3.106767 2.545543 2.777084 3.448044 6 7 8 9 10 6 H 0.000000 7 H 2.437416 0.000000 8 H 3.056435 1.801602 0.000000 9 C 3.199595 2.457083 2.392424 0.000000 10 H 2.921700 2.545486 3.106696 1.074257 0.000000 11 H 4.042830 2.631332 2.545489 1.076020 1.801602 12 C 3.574111 3.479538 2.777009 1.389208 2.127319 13 C 3.199621 4.036378 3.448002 2.412135 2.705374 14 H 4.424093 4.042829 2.921701 2.121234 3.056435 15 H 4.042873 4.999860 4.164775 3.378278 3.756554 16 H 2.921781 4.164832 4.022949 2.705383 2.555845 11 12 13 14 15 11 H 0.000000 12 C 2.130120 0.000000 13 C 3.378289 1.389227 0.000000 14 H 2.437417 1.075855 2.121240 0.000000 15 H 4.251413 2.130127 1.076019 2.437401 0.000000 16 H 3.756562 2.127330 1.074257 3.056433 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 0.977217 1.206049 0.256795 2 1 0 0.822970 1.277922 1.317489 3 1 0 1.300666 2.125668 -0.198726 4 6 0 1.412658 -0.000046 -0.277692 5 6 0 0.977138 -1.206086 0.256803 6 1 0 1.804276 -0.000056 -1.279740 7 1 0 1.300523 -2.125744 -0.198687 8 1 0 0.822835 -1.277929 1.317490 9 6 0 -0.977200 -1.206039 -0.256803 10 1 0 -0.822899 -1.277889 -1.317490 11 1 0 -1.300631 -2.125681 0.198686 12 6 0 -1.412659 0.000024 0.277693 13 6 0 -0.977154 1.206096 -0.256795 14 1 0 -1.804278 0.000034 1.279740 15 1 0 -1.300558 2.125732 0.198723 16 1 0 -0.822902 1.277956 -1.317489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911843 4.0329290 2.4715628 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373077 0.397085 0.387643 0.438439 -0.112912 -0.042371 2 H 0.397085 0.474366 -0.024065 -0.049728 0.000555 0.002274 3 H 0.387643 -0.024065 0.471783 -0.044494 0.003388 -0.002378 4 C 0.438439 -0.049728 -0.044494 5.303674 0.438442 0.407697 5 C -0.112912 0.000555 0.003388 0.438442 5.373111 -0.042372 6 H -0.042371 0.002274 -0.002378 0.407697 -0.042372 0.468710 7 H 0.003388 -0.000042 -0.000062 -0.044493 0.387644 -0.002378 8 H 0.000555 0.001855 -0.000042 -0.049728 0.397087 0.002274 9 C -0.018473 0.000461 0.000187 -0.055766 0.093330 0.000216 10 H 0.000461 -0.000005 -0.000011 -0.006381 -0.020987 0.000398 11 H 0.000187 -0.000011 0.000000 0.001082 -0.010560 -0.000016 12 C -0.055760 -0.006380 0.001082 -0.052595 -0.055766 0.000010 13 C 0.093349 -0.020983 -0.010559 -0.055761 -0.018474 0.000216 14 H 0.000216 0.000397 -0.000016 0.000010 0.000216 0.000004 15 H -0.010559 -0.000563 -0.000292 0.001082 0.000187 -0.000016 16 H -0.020983 0.000958 -0.000563 -0.006380 0.000461 0.000397 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.018473 0.000461 0.000187 -0.055760 2 H -0.000042 0.001855 0.000461 -0.000005 -0.000011 -0.006380 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001082 4 C -0.044493 -0.049728 -0.055766 -0.006381 0.001082 -0.052595 5 C 0.387644 0.397087 0.093330 -0.020987 -0.010560 -0.055766 6 H -0.002378 0.002274 0.000216 0.000398 -0.000016 0.000010 7 H 0.471780 -0.024065 -0.010560 -0.000563 -0.000292 0.001082 8 H -0.024065 0.474364 -0.020987 0.000958 -0.000563 -0.006381 9 C -0.010560 -0.020987 5.373110 0.397087 0.387644 0.438442 10 H -0.000563 0.000958 0.397087 0.474364 -0.024065 -0.049728 11 H -0.000292 -0.000563 0.387644 -0.024065 0.471779 -0.044493 12 C 0.001082 -0.006381 0.438442 -0.049728 -0.044493 5.303674 13 C 0.000187 0.000461 -0.112912 0.000555 0.003388 0.438439 14 H -0.000016 0.000398 -0.042372 0.002274 -0.002378 0.407697 15 H 0.000000 -0.000011 0.003388 -0.000042 -0.000062 -0.044494 16 H -0.000011 -0.000005 0.000555 0.001855 -0.000042 -0.049729 13 14 15 16 1 C 0.093349 0.000216 -0.010559 -0.020983 2 H -0.020983 0.000397 -0.000563 0.000958 3 H -0.010559 -0.000016 -0.000292 -0.000563 4 C -0.055761 0.000010 0.001082 -0.006380 5 C -0.018474 0.000216 0.000187 0.000461 6 H 0.000216 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112912 -0.042372 0.003388 0.000555 10 H 0.000555 0.002274 -0.000042 0.001855 11 H 0.003388 -0.002378 -0.000062 -0.000042 12 C 0.438439 0.407697 -0.044494 -0.049729 13 C 5.373078 -0.042371 0.387643 0.397085 14 H -0.042371 0.468710 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471783 -0.024065 16 H 0.397085 0.002274 -0.024065 0.474366 Mulliken atomic charges: 1 1 C -0.433342 2 H 0.223826 3 H 0.218398 4 C -0.225100 5 C -0.433350 6 H 0.207336 7 H 0.218401 8 H 0.223830 9 C -0.433349 10 H 0.223830 11 H 0.218401 12 C -0.225100 13 C -0.433342 14 H 0.207336 15 H 0.218398 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008883 4 C -0.017764 5 C 0.008881 9 C 0.008882 12 C -0.017764 13 C 0.008883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0002 XZ= -2.0259 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3217 ZZ= 2.0907 XY= 0.0002 XZ= -2.0259 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7218 YYYY= -308.1914 ZZZZ= -86.4995 XXXY= 0.0016 XXXZ= -13.2388 YYYX= 0.0005 YYYZ= 0.0003 ZZZX= -2.6559 ZZZY= 0.0001 XXYY= -111.4998 XXZZ= -73.4722 YYZZ= -68.8177 XXYZ= 0.0001 YYXZ= -4.0288 ZZXY= 0.0001 N-N= 2.317569914024D+02 E-N=-1.001854763818D+03 KE= 2.312267038824D+02 1|1|UNPC-CH-LAPTOP-19|FTS|RHF|3-21G|C6H10|PB307|18-Mar-2010|0||# opt=( ts,modredundant,noeigen) hf/3-21g geom=connectivity||Title Card Requir ed||0,1|C,-0.9830184857,-1.2056372782,0.2355940818|H,-0.8517422774,-1. 2775875216,1.2993698698|H,-1.2969194956,-2.1251206101,-0.2268283582|C, -1.4063380703,0.0006387564,-0.3081434687|C,-0.9819843328,1.2064979626, 0.2356617339|H,-1.7762247442,0.0008195118,-1.3184146788|H,-1.295092501 3,2.126291198,-0.2266833517|H,-0.8505949846,1.2782630964,1.2994355839| C,0.9829893241,1.2056834783,-0.2356190329|H,0.8516591565,1.2776112982, -1.2993892658|H,1.2968733006,2.1251899041,0.226770314|C,1.4063265482,- 0.0005600563,0.3081269047|C,0.981987942,-1.2064509749,-0.2356708776|H, 1.7762139514,-0.0007411553,1.3183977168|H,1.2951143088,-2.1262226567,0 .2267030591|H,0.8506495503,-1.2782338528,-1.2994500301||Version=IA32W- G09RevA.02|State=1-A|HF=-231.6193224|RMSD=4.585e-009|RMSF=2.882e-005|D ipole=-0.0000006,0.0000144,-0.0000003|Quadrupole=-4.0864068,2.4695672, 1.6168396,0.0027375,1.3843683,-0.000567|PG=C01 [X(C6H10)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 18 23:47:17 2010.