Entering Link 1 = C:\G09W\l1.exe PID= 1384. 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 22-Mar-2010 ****************************************** %chk=D:\ypl07M3\tutorial\transition state\Transition_state_chair_Redundant_deriv ative_noeigen_opt&freq.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq 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; ------------------------------------------------------------ Transition_state_chair_Redundant_derivative_noeigen_opt&freq ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06974 -1.20831 0.25375 H 0.89467 -1.2751 1.31017 H 1.35688 -2.1298 -0.2179 C 1.44021 -0.00065 -0.305 H 1.80322 -0.00089 -1.31791 C 1.07095 1.20746 0.2536 H 0.89606 1.27449 1.31004 H 1.35912 2.1285 -0.21825 C -1.07092 -1.20744 -0.25376 H -0.89599 -1.27433 -1.31019 H -1.35909 -2.12855 0.21797 C -1.44019 0.00059 0.30501 H -1.80317 0.0007 1.31793 C -1.06979 1.20834 -0.25361 H -0.89481 1.27526 -1.31004 H -1.35693 2.12976 0.21818 The following ModRedundant input section has been read: B 6 14 2.2000 D B 1 9 2.2000 D Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000055 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) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5128 estimate D2E/DX2 ! ! R6 R(1,11) 2.5976 estimate D2E/DX2 ! ! R7 R(1,12) 2.7864 estimate D2E/DX2 ! ! R8 R(2,9) 2.5128 estimate D2E/DX2 ! ! R9 R(2,12) 2.8442 estimate D2E/DX2 ! ! R10 R(3,9) 2.5974 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3813 estimate D2E/DX2 ! ! R13 R(4,9) 2.7865 estimate D2E/DX2 ! ! R14 R(4,10) 2.8444 estimate D2E/DX2 ! ! R15 R(4,14) 2.7865 estimate D2E/DX2 ! ! R16 R(4,15) 2.8444 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0742 estimate D2E/DX2 ! ! R19 R(6,12) 2.7866 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5127 estimate D2E/DX2 ! ! R22 R(6,16) 2.5974 estimate D2E/DX2 ! ! R23 R(7,12) 2.8445 estimate D2E/DX2 ! ! R24 R(7,14) 2.5128 estimate D2E/DX2 ! ! R25 R(8,14) 2.5976 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) 1.3813 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3813 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9937 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7678 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0453 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1052 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9658 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.105 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.7635 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0364 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0021 estimate D2E/DX2 ! ! A10 A(10,9,11) 115.0023 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.7645 estimate D2E/DX2 ! ! A12 A(11,9,12) 120.0366 estimate D2E/DX2 ! ! A13 A(9,12,13) 118.1052 estimate D2E/DX2 ! ! A14 A(9,12,14) 121.9661 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1052 estimate D2E/DX2 ! ! A16 A(12,14,15) 119.7674 estimate D2E/DX2 ! ! A17 A(12,14,16) 120.0454 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9934 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6778 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -27.9994 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.4088 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7316 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 28.006 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -178.7344 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -167.6713 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -14.4116 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 167.6759 estimate D2E/DX2 ! ! D10 D(10,9,12,14) -27.999 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 14.4129 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 178.738 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 28.0011 estimate D2E/DX2 ! ! D14 D(9,12,14,16) -178.7313 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -167.6738 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -14.4063 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 1.069740 -1.208312 0.253747 2 1 0 0.894671 -1.275095 1.310171 3 1 0 1.356884 -2.129803 -0.217903 4 6 0 1.440211 -0.000646 -0.304999 5 1 0 1.803224 -0.000887 -1.317910 6 6 0 1.070946 1.207458 0.253601 7 1 0 0.896063 1.274491 1.310042 8 1 0 1.359121 2.128501 -0.218248 9 6 0 -1.070921 -1.207438 -0.253756 10 1 0 -0.895990 -1.274330 -1.310193 11 1 0 -1.359089 -2.128550 0.217966 12 6 0 -1.440186 0.000590 0.305013 13 1 0 -1.803172 0.000697 1.317933 14 6 0 -1.069786 1.208340 -0.253606 15 1 0 -0.894812 1.275260 -1.310039 16 1 0 -1.356926 2.129763 0.218178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072912 0.000000 3 H 1.074268 1.810849 0.000000 4 C 1.381268 2.128522 2.132566 0.000000 5 H 2.113286 3.058739 2.437523 1.075996 0.000000 6 C 2.415770 2.703790 3.382512 1.381269 2.113285 7 H 2.703744 2.549586 3.759812 2.128480 3.058702 8 H 3.382431 3.759819 4.258304 2.132456 2.437371 9 C 2.199998 2.512767 2.597360 2.786532 3.293767 10 H 2.512840 3.173763 2.645822 2.844384 2.984539 11 H 2.597562 2.645889 2.750726 3.554933 4.109268 12 C 2.786360 2.844165 3.554661 2.944283 3.626788 13 H 3.293603 2.984303 4.108987 3.626768 4.466964 14 C 3.267290 3.531563 4.127130 2.786463 3.293806 15 H 3.531716 4.070879 4.225795 2.844358 2.984629 16 H 4.127071 4.225541 5.069401 3.554762 4.109231 6 7 8 9 10 6 C 0.000000 7 H 1.072914 0.000000 8 H 1.074247 1.810918 0.000000 9 C 3.267526 3.531920 4.127330 0.000000 10 H 3.531793 4.071065 4.225769 1.072909 0.000000 11 H 4.127383 4.225994 5.069658 1.074248 1.810917 12 C 2.786568 2.844462 3.554986 1.381271 2.128488 13 H 3.293878 2.984708 4.109440 2.113288 3.058712 14 C 2.199999 2.512754 2.597602 2.415778 2.703744 15 H 2.512722 3.173651 2.645797 2.703800 2.549590 16 H 2.597396 2.645679 2.750887 3.382518 3.759817 11 12 13 14 15 11 H 0.000000 12 C 2.132461 0.000000 13 H 2.437382 1.075995 0.000000 14 C 3.382441 1.381271 2.113289 0.000000 15 H 3.759823 2.128523 3.058736 1.072914 0.000000 16 H 4.258313 2.132569 2.437523 1.074267 1.810848 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 1.069739 -1.208313 0.253747 2 1 0 0.894670 -1.275096 1.310171 3 1 0 1.356882 -2.129804 -0.217903 4 6 0 1.440211 -0.000647 -0.304999 5 1 0 1.803224 -0.000888 -1.317910 6 6 0 1.070947 1.207457 0.253601 7 1 0 0.896064 1.274490 1.310042 8 1 0 1.359123 2.128500 -0.218248 9 6 0 -1.070922 -1.207437 -0.253756 10 1 0 -0.895991 -1.274329 -1.310193 11 1 0 -1.359091 -2.128549 0.217966 12 6 0 -1.440186 0.000591 0.305013 13 1 0 -1.803172 0.000698 1.317933 14 6 0 -1.069785 1.208341 -0.253606 15 1 0 -0.894811 1.275261 -1.310039 16 1 0 -1.356924 2.129764 0.218178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621238 3.6641558 2.3303984 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 227.7291401800 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) = -231.615185358 A.U. after 10 cycles Convg = 0.8279D-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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08960 -1.03947 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75810 -0.74722 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52960 -0.51244 -0.50422 -0.49623 Alpha occ. eigenvalues -- -0.47973 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16897 0.28180 0.28803 0.31317 Alpha virt. eigenvalues -- 0.31966 0.32719 0.32983 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53956 0.53997 Alpha virt. eigenvalues -- 0.58242 0.58630 0.87537 0.88086 0.88571 Alpha virt. eigenvalues -- 0.93207 0.98203 0.99650 1.06225 1.07159 Alpha virt. eigenvalues -- 1.07227 1.08351 1.11642 1.13237 1.18321 Alpha virt. eigenvalues -- 1.24303 1.30018 1.30327 1.31634 1.33880 Alpha virt. eigenvalues -- 1.34738 1.38111 1.40394 1.41090 1.43300 Alpha virt. eigenvalues -- 1.46205 1.51064 1.60778 1.64797 1.65643 Alpha virt. eigenvalues -- 1.75787 1.86354 1.97277 2.23389 2.26192 Alpha virt. eigenvalues -- 2.66255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304167 0.397113 0.389708 0.441319 -0.040889 -0.106069 2 H 0.397113 0.469727 -0.023625 -0.051674 0.002195 0.000586 3 H 0.389708 -0.023625 0.470934 -0.046095 -0.002138 0.003065 4 C 0.441319 -0.051674 -0.046095 5.272835 0.405889 0.441294 5 H -0.040889 0.002195 -0.002138 0.405889 0.464192 -0.040891 6 C -0.106069 0.000586 0.003065 0.441294 -0.040891 5.304167 7 H 0.000587 0.001814 -0.000016 -0.051680 0.002195 0.397115 8 H 0.003066 -0.000016 -0.000058 -0.046111 -0.002139 0.389716 9 C 0.096389 -0.011851 -0.006581 -0.036304 0.000131 -0.016852 10 H -0.011849 0.000523 -0.000246 -0.003743 0.000266 0.000322 11 H -0.006577 -0.000245 -0.000047 0.000512 -0.000007 0.000123 12 C -0.036322 -0.003746 0.000512 -0.038489 0.000026 -0.036300 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C -0.016864 0.000323 0.000124 -0.036313 0.000132 0.096386 15 H 0.000322 0.000002 -0.000005 -0.003744 0.000266 -0.011851 16 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006579 7 8 9 10 11 12 1 C 0.000587 0.003066 0.096389 -0.011849 -0.006577 -0.036322 2 H 0.001814 -0.000016 -0.011851 0.000523 -0.000245 -0.003746 3 H -0.000016 -0.000058 -0.006581 -0.000246 -0.000047 0.000512 4 C -0.051680 -0.046111 -0.036304 -0.003743 0.000512 -0.038489 5 H 0.002195 -0.002139 0.000131 0.000266 -0.000007 0.000026 6 C 0.397115 0.389716 -0.016852 0.000322 0.000123 -0.036300 7 H 0.469714 -0.023616 0.000322 0.000002 -0.000005 -0.003743 8 H -0.023616 0.470935 0.000123 -0.000005 0.000000 0.000512 9 C 0.000322 0.000123 5.304169 0.397114 0.389714 0.441295 10 H 0.000002 -0.000005 0.397114 0.469706 -0.023616 -0.051678 11 H -0.000005 0.000000 0.389714 -0.023616 0.470930 -0.046110 12 C -0.003743 0.000512 0.441295 -0.051678 -0.046110 5.272837 13 H 0.000266 -0.000007 -0.040891 0.002195 -0.002139 0.405889 14 C -0.011852 -0.006576 -0.106067 0.000587 0.003066 0.441318 15 H 0.000523 -0.000245 0.000586 0.001814 -0.000016 -0.051675 16 H -0.000246 -0.000047 0.003065 -0.000016 -0.000058 -0.046095 13 14 15 16 1 C 0.000131 -0.016864 0.000322 0.000124 2 H 0.000266 0.000323 0.000002 -0.000005 3 H -0.000007 0.000124 -0.000005 0.000000 4 C 0.000026 -0.036313 -0.003744 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 0.096386 -0.011851 -0.006579 7 H 0.000266 -0.011852 0.000523 -0.000246 8 H -0.000007 -0.006576 -0.000245 -0.000047 9 C -0.040891 -0.106067 0.000586 0.003065 10 H 0.002195 0.000587 0.001814 -0.000016 11 H -0.002139 0.003066 -0.000016 -0.000058 12 C 0.405889 0.441318 -0.051675 -0.046095 13 H 0.464189 -0.040888 0.002195 -0.002138 14 C -0.040888 5.304163 0.397114 0.389710 15 H 0.002195 0.397114 0.469728 -0.023626 16 H -0.002138 0.389710 -0.023626 0.470938 Mulliken atomic charges: 1 1 C -0.414356 2 H 0.218612 3 H 0.214475 4 C -0.248235 5 H 0.210777 6 C -0.414364 7 H 0.218621 8 H 0.214469 9 C -0.414364 10 H 0.218623 11 H 0.214475 12 C -0.248231 13 H 0.210778 14 C -0.414361 15 H 0.218612 16 H 0.214470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018731 4 C -0.037458 6 C 0.018726 9 C 0.018733 12 C -0.037452 14 C 0.018721 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9773 YY= -35.6217 ZZ= -36.6077 XY= 0.0050 XZ= -1.9041 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1138 ZZ= 2.1279 XY= 0.0050 XZ= -1.9041 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0003 XXZ= -0.0003 XZZ= -0.0002 YZZ= 0.0002 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8665 YYYY= -307.7132 ZZZZ= -87.0985 XXXY= 0.0373 XXXZ= -13.5572 YYYX= 0.0112 YYYZ= 0.0046 ZZZX= -2.5945 ZZZY= 0.0016 XXYY= -116.3982 XXZZ= -78.7433 YYZZ= -68.7592 XXYZ= 0.0016 YYXZ= -4.1271 ZZXY= 0.0021 N-N= 2.277291401800D+02 E-N=-9.937315290328D+02 KE= 2.311163810941D+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 -0.010990551 -0.000058952 -0.002616189 2 1 -0.000007064 0.000005032 -0.000002262 3 1 0.000007943 0.000016945 -0.000006192 4 6 0.000028925 -0.000012127 -0.000011751 5 1 0.000002419 -0.000000781 0.000008042 6 6 -0.010981941 0.000022215 -0.002604737 7 1 -0.000008857 0.000007922 -0.000006116 8 1 -0.000007412 0.000007628 -0.000002097 9 6 0.010983070 -0.000020136 0.002622812 10 1 0.000011002 -0.000006968 0.000003006 11 1 0.000006471 -0.000006285 0.000001734 12 6 -0.000034522 0.000015331 0.000004763 13 1 -0.000002113 -0.000000315 -0.000007609 14 6 0.010993216 0.000052813 0.002606228 15 1 0.000005788 -0.000005401 0.000003079 16 1 -0.000006374 -0.000016922 0.000007291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010993216 RMS 0.003260195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003362315 RMS 0.001073400 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 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 1.069347 -1.208441 0.253668 2 1 0 0.894615 -1.275191 1.310309 3 1 0 1.356913 -2.129963 -0.218080 4 6 0 1.440133 -0.000602 -0.305044 5 1 0 1.803196 -0.000839 -1.317937 6 6 0 1.070950 1.207563 0.253617 7 1 0 0.896040 1.274598 1.310064 8 1 0 1.359191 2.128582 -0.218163 9 6 0 -1.070528 -1.207567 -0.253677 10 1 0 -0.895934 -1.274426 -1.310331 11 1 0 -1.359118 -2.128710 0.218143 12 6 0 -1.440108 0.000634 0.305058 13 1 0 -1.803144 0.000745 1.317960 14 6 0 -1.069790 1.208445 -0.253622 15 1 0 -0.894789 1.275367 -1.310061 16 1 0 -1.356996 2.129844 0.218093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073070 0.000000 3 H 1.074450 1.811168 0.000000 4 C 1.381490 2.128740 2.132760 0.000000 5 H 2.113475 3.058950 2.437626 1.075996 0.000000 6 C 2.416004 2.704027 3.382803 1.381326 2.113340 7 H 2.703977 2.549790 3.760142 2.128556 3.058769 8 H 3.382654 3.760017 4.258545 2.132492 2.437433 9 C 2.199196 2.512451 2.597027 2.786184 3.293499 10 H 2.512524 3.173928 2.645803 2.844370 2.984525 11 H 2.597229 2.645871 2.750839 3.555049 4.109454 12 C 2.786013 2.844150 3.554778 2.944150 3.626726 13 H 3.293335 2.984288 4.109172 3.626706 4.466951 14 C 3.267199 3.531745 4.127363 2.786424 3.293811 15 H 3.531626 4.071076 4.225974 2.844296 2.984609 16 H 4.127051 4.225748 5.069665 3.554772 4.109259 6 7 8 9 10 6 C 0.000000 7 H 1.072925 0.000000 8 H 1.074213 1.810876 0.000000 9 C 3.267435 3.531830 4.127309 0.000000 10 H 3.531974 4.071261 4.225977 1.073067 0.000000 11 H 4.127615 4.226173 5.069921 1.074431 1.811235 12 C 2.786528 2.844400 3.554996 1.381493 2.128705 13 H 3.293882 2.984688 4.109468 2.113477 3.058923 14 C 2.200014 2.512764 2.597664 2.416012 2.703981 15 H 2.512732 3.173662 2.645873 2.704033 2.549794 16 H 2.597458 2.645755 2.750998 3.382741 3.760015 11 12 13 14 15 11 H 0.000000 12 C 2.132655 0.000000 13 H 2.437485 1.075995 0.000000 14 C 3.382732 1.381328 2.113343 0.000000 15 H 3.760153 2.128598 3.058802 1.072925 0.000000 16 H 4.258554 2.132605 2.437585 1.074233 1.810806 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 -1.069345 1.208447 0.253668 2 1 0 -0.894613 1.275197 1.310309 3 1 0 -1.356909 2.129970 -0.218080 4 6 0 -1.440133 0.000609 -0.305044 5 1 0 -1.803197 0.000847 -1.317937 6 6 0 -1.070953 -1.207557 0.253617 7 1 0 -0.896043 -1.274593 1.310064 8 1 0 -1.359195 -2.128575 -0.218163 9 6 0 1.070530 1.207569 -0.253677 10 1 0 0.895936 1.274429 -1.310331 11 1 0 1.359122 2.128712 0.218143 12 6 0 1.440108 -0.000632 0.305058 13 1 0 1.803144 -0.000743 1.317960 14 6 0 1.069788 -1.208443 -0.253622 15 1 0 0.894787 -1.275365 -1.310061 16 1 0 1.356992 -2.129842 0.218093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613911 3.6648029 2.3304923 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 227.7244361648 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) = -231.615202075 A.U. after 12 cycles Convg = 0.8846D-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 -0.011015908 -0.000069951 -0.002618992 2 1 0.000018831 -0.000001749 -0.000116887 3 1 -0.000039066 0.000122762 0.000065142 4 6 -0.000014054 0.000054564 0.000081583 5 1 -0.000001349 -0.000003066 0.000009841 6 6 -0.010852792 -0.000143071 -0.002620378 7 1 -0.000021887 0.000001350 -0.000018363 8 1 -0.000007926 0.000027023 -0.000024065 9 6 0.011008397 -0.000031255 0.002625595 10 1 -0.000014891 -0.000013715 0.000117643 11 1 0.000053620 0.000099519 -0.000069621 12 6 0.000008486 0.000082047 -0.000088547 13 1 0.000001653 -0.000002600 -0.000009407 14 6 0.010863906 -0.000112346 0.002621877 15 1 0.000018810 -0.000011985 0.000015322 16 1 -0.000005829 0.000002473 0.000029258 ------------------------------------------------------------------- Cartesian Forces: Max 0.011015908 RMS 0.003246698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003323895 RMS 0.001058644 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 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 1.069744 -1.208417 0.253763 2 1 0 0.894648 -1.275202 1.310193 3 1 0 1.356954 -2.129884 -0.217818 4 6 0 1.440133 -0.000690 -0.305044 5 1 0 1.803196 -0.000935 -1.317937 6 6 0 1.070553 1.207587 0.253522 7 1 0 0.896007 1.274587 1.310180 8 1 0 1.359150 2.128661 -0.218425 9 6 0 -1.070926 -1.207543 -0.253772 10 1 0 -0.895967 -1.274438 -1.310215 11 1 0 -1.359159 -2.128631 0.217881 12 6 0 -1.440108 0.000546 0.305058 13 1 0 -1.803144 0.000649 1.317960 14 6 0 -1.069393 1.208469 -0.253527 15 1 0 -0.894756 1.275356 -1.310177 16 1 0 -1.356955 2.129923 0.218355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072923 0.000000 3 H 1.074234 1.810807 0.000000 4 C 1.381325 2.128598 2.132602 0.000000 5 H 2.113341 3.058805 2.437585 1.075996 0.000000 6 C 2.416004 2.704023 3.382735 1.381491 2.113474 7 H 2.703981 2.549790 3.760009 2.128698 3.058913 8 H 3.382722 3.760149 4.258545 2.132650 2.437474 9 C 2.200014 2.512777 2.597422 2.786492 3.293771 10 H 2.512849 3.173774 2.645898 2.844322 2.984519 11 H 2.597624 2.645965 2.750837 3.554943 4.109296 12 C 2.786321 2.844102 3.554671 2.944150 3.626726 13 H 3.293607 2.984283 4.109015 3.626706 4.466951 14 C 3.267199 3.531473 4.127109 2.786115 3.293538 15 H 3.531898 4.071076 4.226003 2.844344 2.984615 16 H 4.127304 4.225720 5.069665 3.554878 4.109417 6 7 8 9 10 6 C 0.000000 7 H 1.073072 0.000000 8 H 1.074430 1.811237 0.000000 9 C 3.267435 3.532102 4.127563 0.000000 10 H 3.531702 4.071261 4.225948 1.072920 0.000000 11 H 4.127362 4.226202 5.069921 1.074214 1.810875 12 C 2.786220 2.844448 3.555103 1.381328 2.128563 13 H 3.293610 2.984694 4.109625 2.113343 3.058778 14 C 2.199197 2.512438 2.597269 2.416012 2.703977 15 H 2.512406 3.173816 2.645778 2.704037 2.549794 16 H 2.597063 2.645660 2.751001 3.382809 3.760147 11 12 13 14 15 11 H 0.000000 12 C 2.132498 0.000000 13 H 2.437444 1.075995 0.000000 14 C 3.382665 1.381493 2.113478 0.000000 15 H 3.760021 2.128740 3.058947 1.073072 0.000000 16 H 4.258554 2.132763 2.437626 1.074450 1.811166 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 1.069742 -1.208415 0.253763 2 1 0 0.894646 -1.275200 1.310193 3 1 0 1.356950 -2.129881 -0.217818 4 6 0 1.440133 -0.000688 -0.305044 5 1 0 1.803196 -0.000933 -1.317937 6 6 0 1.070555 1.207590 0.253522 7 1 0 0.896009 1.274590 1.310180 8 1 0 1.359154 2.128663 -0.218425 9 6 0 -1.070928 -1.207537 -0.253772 10 1 0 -0.895970 -1.274432 -1.310215 11 1 0 -1.359162 -2.128624 0.217881 12 6 0 -1.440108 0.000553 0.305058 13 1 0 -1.803144 0.000657 1.317960 14 6 0 -1.069391 1.208475 -0.253527 15 1 0 -0.894754 1.275362 -1.310177 16 1 0 -1.356951 2.129930 0.218355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613910 3.6648030 2.3304923 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 227.7244362166 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) = -231.615202071 A.U. after 12 cycles Convg = 0.9105D-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 -0.010861235 0.000106207 -0.002631840 2 1 -0.000020081 0.000011610 -0.000014501 3 1 0.000007399 -0.000002461 -0.000028160 4 6 -0.000014099 -0.000078786 0.000081581 5 1 -0.000001344 0.000001503 0.000009842 6 6 -0.011007254 0.000033313 -0.002607563 7 1 0.000017036 0.000014656 -0.000120729 8 1 -0.000054571 -0.000098175 0.000069286 9 6 0.010853919 0.000145142 0.002638453 10 1 0.000024028 -0.000000403 0.000015249 11 1 0.000006986 -0.000025692 0.000023703 12 6 0.000008455 -0.000051314 -0.000088583 13 1 0.000001651 0.000001968 -0.000009410 14 6 0.011018571 0.000063809 0.002609047 15 1 -0.000020102 0.000001363 0.000117696 16 1 0.000040643 -0.000122741 -0.000064070 ------------------------------------------------------------------- Cartesian Forces: Max 0.011018571 RMS 0.003246696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003323053 RMS 0.001058659 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 --- -0.04171 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02423 0.02566 0.02609 Eigenvalues --- 0.02855 0.10581 0.12561 0.13775 0.14440 Eigenvalues --- 0.15078 0.15215 0.15258 0.15348 0.15672 Eigenvalues --- 0.15749 0.15997 0.18773 0.32778 0.33017 Eigenvalues --- 0.33537 0.33755 0.33817 0.34933 0.35817 Eigenvalues --- 0.36472 0.36483 0.36641 0.43586 0.43877 Eigenvalues --- 0.45357 0.461611000.000001000.000001000.00000 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: R4 R20 R25 R22 R6 1 0.37500 -0.37445 -0.21753 -0.21745 0.21709 R10 D4 D12 D14 D6 1 0.21700 -0.16484 -0.16477 -0.16406 -0.16399 RFO step: Lambda0=8.769233568D-10 Lambda=-7.51253534D-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)= 0.01562483 RMS(Int)= 0.00039146 Iteration 2 RMS(Cart)= 0.00030236 RMS(Int)= 0.00027159 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02751 0.00072 0.00000 -0.00025 -0.00025 2.02726 R2 2.03007 0.00062 0.00000 0.00077 0.00077 2.03084 R3 2.61022 0.00121 0.00000 0.00026 0.00016 2.61038 R4 4.15739 -0.00336 0.00000 -0.10032 -0.10041 4.05699 R5 4.74858 -0.00133 0.00000 -0.06382 -0.06397 4.68461 R6 4.90868 -0.00116 0.00000 -0.06851 -0.06852 4.84016 R7 5.26546 -0.00163 0.00000 -0.04246 -0.04254 5.22291 R8 4.74844 -0.00133 0.00000 -0.06380 -0.06395 4.68449 R9 5.37469 -0.00031 0.00000 -0.01798 -0.01769 5.35701 R10 4.90830 -0.00115 0.00000 -0.06834 -0.06836 4.83994 R11 2.03334 -0.00001 0.00000 -0.00107 -0.00107 2.03227 R12 2.61022 0.00122 0.00000 -0.00024 -0.00033 2.60989 R13 5.26578 -0.00164 0.00000 -0.04258 -0.04266 5.22312 R14 5.37511 -0.00032 0.00000 -0.01809 -0.01780 5.35731 R15 5.26565 -0.00164 0.00000 -0.04253 -0.04261 5.22304 R16 5.37506 -0.00032 0.00000 -0.01821 -0.01792 5.35714 R17 2.02751 0.00072 0.00000 -0.00019 -0.00019 2.02732 R18 2.03003 0.00064 0.00000 0.00085 0.00085 2.03088 R19 5.26585 -0.00165 0.00000 -0.04262 -0.04270 5.22315 R20 4.15740 -0.00336 0.00000 -0.10052 -0.10060 4.05680 R21 4.74836 -0.00132 0.00000 -0.06462 -0.06477 4.68358 R22 4.90837 -0.00115 0.00000 -0.06860 -0.06861 4.83975 R23 5.37526 -0.00032 0.00000 -0.01829 -0.01799 5.35727 R24 4.74842 -0.00132 0.00000 -0.06463 -0.06478 4.68363 R25 4.90876 -0.00116 0.00000 -0.06876 -0.06877 4.83998 R26 2.02750 0.00072 0.00000 -0.00025 -0.00025 2.02726 R27 2.03004 0.00064 0.00000 0.00078 0.00079 2.03083 R28 2.61022 0.00121 0.00000 0.00026 0.00016 2.61039 R29 2.03334 -0.00001 0.00000 -0.00107 -0.00107 2.03227 R30 2.61022 0.00121 0.00000 -0.00024 -0.00033 2.60989 R31 2.02751 0.00072 0.00000 -0.00019 -0.00019 2.02732 R32 2.03007 0.00062 0.00000 0.00083 0.00083 2.03090 A1 2.00702 0.00005 0.00000 -0.00304 -0.00351 2.00351 A2 2.09034 -0.00036 0.00000 -0.00804 -0.00864 2.08171 A3 2.09519 -0.00055 0.00000 -0.01170 -0.01212 2.08307 A4 2.06132 -0.00003 0.00000 0.00279 0.00258 2.06390 A5 2.12870 -0.00004 0.00000 -0.01650 -0.01704 2.11167 A6 2.06132 -0.00003 0.00000 0.00286 0.00264 2.06396 A7 2.09027 -0.00035 0.00000 -0.00795 -0.00855 2.08172 A8 2.09503 -0.00053 0.00000 -0.01164 -0.01206 2.08297 A9 2.00717 0.00003 0.00000 -0.00307 -0.00353 2.00363 A10 2.00717 0.00003 0.00000 -0.00309 -0.00355 2.00361 A11 2.09028 -0.00036 0.00000 -0.00802 -0.00861 2.08167 A12 2.09503 -0.00053 0.00000 -0.01166 -0.01208 2.08296 A13 2.06132 -0.00003 0.00000 0.00280 0.00258 2.06391 A14 2.12871 -0.00004 0.00000 -0.01650 -0.01704 2.11167 A15 2.06133 -0.00003 0.00000 0.00285 0.00264 2.06396 A16 2.09034 -0.00036 0.00000 -0.00798 -0.00857 2.08176 A17 2.09519 -0.00055 0.00000 -0.01168 -0.01210 2.08309 A18 2.00701 0.00005 0.00000 -0.00303 -0.00349 2.00352 D1 2.92653 -0.00104 0.00000 -0.02113 -0.02099 2.90555 D2 -0.48868 -0.00147 0.00000 -0.06623 -0.06591 -0.55459 D3 0.25148 0.00103 0.00000 0.03481 0.03463 0.28611 D4 3.11945 0.00061 0.00000 -0.01029 -0.01029 3.10916 D5 0.48880 0.00147 0.00000 0.06616 0.06584 0.55464 D6 -3.11950 -0.00060 0.00000 0.01052 0.01052 -3.10898 D7 -2.92642 0.00104 0.00000 0.02106 0.02091 -2.90551 D8 -0.25153 -0.00103 0.00000 -0.03459 -0.03441 -0.28594 D9 2.92650 -0.00104 0.00000 -0.02113 -0.02098 2.90551 D10 -0.48868 -0.00147 0.00000 -0.06624 -0.06592 -0.55460 D11 0.25155 0.00103 0.00000 0.03476 0.03458 0.28613 D12 3.11957 0.00060 0.00000 -0.01035 -0.01036 3.10921 D13 0.48871 0.00147 0.00000 0.06618 0.06586 0.55457 D14 -3.11945 -0.00060 0.00000 0.01047 0.01048 -3.10898 D15 -2.92646 0.00104 0.00000 0.02106 0.02091 -2.90555 D16 -0.25144 -0.00103 0.00000 -0.03465 -0.03447 -0.28591 Item Value Threshold Converged? Maximum Force 0.003362 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.048215 0.001800 NO RMS Displacement 0.015719 0.001200 NO Predicted change in Energy=-2.255166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044243 -1.202565 0.246160 2 1 0 0.886829 -1.267055 1.305366 3 1 0 1.344460 -2.122326 -0.221644 4 6 0 1.443262 -0.000632 -0.305459 5 1 0 1.808201 -0.000996 -1.317076 6 6 0 1.045460 1.201626 0.245681 7 1 0 0.888143 1.266624 1.304904 8 1 0 1.346467 2.120917 -0.222587 9 6 0 -1.045407 -1.201662 -0.246168 10 1 0 -0.888121 -1.266269 -1.305385 11 1 0 -1.346580 -2.121062 0.221707 12 6 0 -1.443243 0.000658 0.305470 13 1 0 -1.808158 0.000647 1.317095 14 6 0 -1.044314 1.202535 -0.245685 15 1 0 -0.886911 1.267414 -1.304902 16 1 0 -1.344353 2.122186 0.222521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072780 0.000000 3 H 1.074677 1.809054 0.000000 4 C 1.381356 2.123253 2.125646 0.000000 5 H 2.114499 3.054347 2.432091 1.075430 0.000000 6 C 2.404191 2.691186 3.369933 1.381096 2.114304 7 H 2.691134 2.533679 3.744803 2.123056 3.054202 8 H 3.369955 3.744898 4.243243 2.125372 2.431793 9 C 2.146864 2.478925 2.561188 2.763958 3.275900 10 H 2.478988 3.156972 2.625213 2.834966 2.978456 11 H 2.561302 2.625216 2.727317 3.543635 4.100631 12 C 2.763847 2.834806 3.543472 2.950449 3.633806 13 H 3.275792 2.978281 4.100454 3.633788 4.474026 14 C 3.223118 3.497706 4.094083 2.763914 3.276157 15 H 3.497992 4.047615 4.200333 2.834878 2.978697 16 H 4.093888 4.199724 5.044093 3.543433 4.100836 6 7 8 9 10 6 C 0.000000 7 H 1.072813 0.000000 8 H 1.074698 1.809173 0.000000 9 C 3.223264 3.498124 4.094038 0.000000 10 H 3.497863 4.047749 4.199864 1.072778 0.000000 11 H 4.094226 4.200442 5.044232 1.074667 1.809106 12 C 2.763972 2.834943 3.543561 1.381358 2.123233 13 H 3.276189 2.978739 4.100954 2.114504 3.054332 14 C 2.146764 2.478472 2.561209 2.404197 2.691162 15 H 2.478445 3.156248 2.624471 2.691166 2.533683 16 H 2.561088 2.624419 2.727386 3.370015 3.744900 11 12 13 14 15 11 H 0.000000 12 C 2.125571 0.000000 13 H 2.431990 1.075429 0.000000 14 C 3.369883 1.381095 2.114302 0.000000 15 H 3.744810 2.123081 3.054220 1.072812 0.000000 16 H 4.243248 2.125451 2.431899 1.074709 1.809119 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 -1.042400 1.202391 0.254661 2 1 0 -0.876374 1.266905 1.312550 3 1 0 -1.346567 2.122103 -0.210680 4 6 0 -1.445703 0.000394 -0.293694 5 1 0 -1.818869 0.000700 -1.302305 6 6 0 -1.043228 -1.201800 0.254185 7 1 0 -0.877279 -1.266774 1.312091 8 1 0 -1.347889 -2.121140 -0.211619 9 6 0 1.043171 1.201829 -0.254671 10 1 0 0.877252 1.266412 -1.312572 11 1 0 1.347995 2.121278 0.210738 12 6 0 1.445683 -0.000426 0.293705 13 1 0 1.818825 -0.000357 1.302324 14 6 0 1.042474 -1.202368 -0.254186 15 1 0 0.876459 -1.267271 -1.312086 16 1 0 1.346467 -2.121970 0.211559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077331 3.7390557 2.3678160 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 228.9441549142 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) = -231.616932026 A.U. after 12 cycles Convg = 0.5946D-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 -0.006771661 -0.003137392 -0.001287238 2 1 -0.000769536 -0.000460814 0.000271492 3 1 -0.000750732 -0.000732056 0.000399203 4 6 -0.004437576 -0.000146004 -0.001949308 5 1 0.000452304 -0.000005476 -0.000228403 6 6 -0.006703653 0.003269136 -0.001148577 7 1 -0.000759441 0.000474947 0.000244240 8 1 -0.000773852 0.000732726 0.000418700 9 6 0.006763016 -0.003111400 0.001294707 10 1 0.000772262 -0.000469765 -0.000270206 11 1 0.000759586 -0.000747289 -0.000404462 12 6 0.004432877 -0.000132603 0.001944623 13 1 -0.000452173 -0.000005466 0.000228769 14 6 0.006715599 0.003289945 0.001146337 15 1 0.000757677 0.000464934 -0.000246918 16 1 0.000765303 0.000716576 -0.000412958 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771661 RMS 0.002435544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004831438 RMS 0.001661493 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 --- -0.04138 0.00234 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02367 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02730 Eigenvalues --- 0.03051 0.10190 0.12843 0.13693 0.14335 Eigenvalues --- 0.14865 0.15014 0.15322 0.15328 0.15564 Eigenvalues --- 0.15676 0.15944 0.18874 0.32626 0.32871 Eigenvalues --- 0.33409 0.33596 0.33778 0.34847 0.35775 Eigenvalues --- 0.36469 0.36483 0.36631 0.43836 0.43976 Eigenvalues --- 0.45439 0.460491000.000001000.000001000.00000 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: R4 R20 R25 R6 R22 1 0.37645 -0.37542 -0.21813 0.21811 -0.21804 R10 D4 D12 D14 D6 1 0.21802 -0.16235 -0.16229 -0.16167 -0.16161 RFO step: Lambda0=8.744605321D-09 Lambda=-5.28556450D-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)= 0.02231343 RMS(Int)= 0.00013856 Iteration 2 RMS(Cart)= 0.00007649 RMS(Int)= 0.00002803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 0.00083 0.00000 0.00058 0.00057 2.02783 R2 2.03084 0.00107 0.00000 0.00201 0.00201 2.03286 R3 2.61038 0.00468 0.00000 0.01042 0.01039 2.62077 R4 4.05699 -0.00314 0.00000 -0.09139 -0.09148 3.96551 R5 4.68461 -0.00108 0.00000 -0.04797 -0.04797 4.63664 R6 4.84016 -0.00147 0.00000 -0.08918 -0.08920 4.75096 R7 5.22291 -0.00201 0.00000 -0.07585 -0.07582 5.14709 R8 4.68449 -0.00108 0.00000 -0.04793 -0.04793 4.63656 R9 5.35701 0.00048 0.00000 -0.03748 -0.03745 5.31956 R10 4.83994 -0.00146 0.00000 -0.08904 -0.08905 4.75089 R11 2.03227 0.00037 0.00000 0.00023 0.00023 2.03250 R12 2.60989 0.00483 0.00000 0.01046 0.01042 2.62032 R13 5.22312 -0.00202 0.00000 -0.07596 -0.07593 5.14719 R14 5.35731 0.00048 0.00000 -0.03762 -0.03759 5.31972 R15 5.22304 -0.00198 0.00000 -0.07638 -0.07635 5.14669 R16 5.35714 0.00048 0.00000 -0.03820 -0.03816 5.31898 R17 2.02732 0.00078 0.00000 0.00052 0.00051 2.02783 R18 2.03088 0.00107 0.00000 0.00201 0.00201 2.03290 R19 5.22315 -0.00199 0.00000 -0.07645 -0.07642 5.14673 R20 4.05680 -0.00312 0.00000 -0.09177 -0.09185 3.96494 R21 4.68358 -0.00103 0.00000 -0.04789 -0.04789 4.63569 R22 4.83975 -0.00148 0.00000 -0.08989 -0.08991 4.74985 R23 5.35727 0.00048 0.00000 -0.03827 -0.03824 5.31903 R24 4.68363 -0.00103 0.00000 -0.04791 -0.04791 4.63572 R25 4.83998 -0.00148 0.00000 -0.09004 -0.09005 4.74993 R26 2.02726 0.00083 0.00000 0.00058 0.00057 2.02783 R27 2.03083 0.00108 0.00000 0.00201 0.00202 2.03284 R28 2.61039 0.00468 0.00000 0.01042 0.01038 2.62077 R29 2.03227 0.00037 0.00000 0.00023 0.00023 2.03250 R30 2.60989 0.00483 0.00000 0.01046 0.01042 2.62031 R31 2.02732 0.00078 0.00000 0.00052 0.00051 2.02783 R32 2.03090 0.00105 0.00000 0.00200 0.00201 2.03291 A1 2.00351 -0.00068 0.00000 -0.00664 -0.00667 1.99684 A2 2.08171 -0.00005 0.00000 -0.00004 -0.00007 2.08164 A3 2.08307 0.00070 0.00000 -0.00012 -0.00015 2.08293 A4 2.06390 -0.00118 0.00000 -0.00311 -0.00312 2.06078 A5 2.11167 0.00280 0.00000 0.00310 0.00308 2.11475 A6 2.06396 -0.00118 0.00000 -0.00299 -0.00300 2.06096 A7 2.08172 -0.00002 0.00000 0.00010 0.00007 2.08179 A8 2.08297 0.00072 0.00000 -0.00004 -0.00006 2.08291 A9 2.00363 -0.00071 0.00000 -0.00675 -0.00677 1.99686 A10 2.00361 -0.00070 0.00000 -0.00669 -0.00671 1.99691 A11 2.08167 -0.00004 0.00000 -0.00002 -0.00005 2.08162 A12 2.08296 0.00072 0.00000 -0.00007 -0.00010 2.08286 A13 2.06391 -0.00118 0.00000 -0.00311 -0.00312 2.06079 A14 2.11167 0.00280 0.00000 0.00310 0.00308 2.11475 A15 2.06396 -0.00118 0.00000 -0.00299 -0.00300 2.06096 A16 2.08176 -0.00003 0.00000 0.00008 0.00005 2.08181 A17 2.08309 0.00070 0.00000 -0.00009 -0.00011 2.08298 A18 2.00352 -0.00069 0.00000 -0.00671 -0.00673 1.99680 D1 2.90555 -0.00038 0.00000 -0.00955 -0.00953 2.89601 D2 -0.55459 0.00091 0.00000 -0.02076 -0.02071 -0.57529 D3 0.28611 -0.00011 0.00000 0.00669 0.00667 0.29279 D4 3.10916 0.00118 0.00000 -0.00452 -0.00450 3.10466 D5 0.55464 -0.00094 0.00000 0.02062 0.02057 0.57521 D6 -3.10898 -0.00118 0.00000 0.00460 0.00458 -3.10440 D7 -2.90551 0.00035 0.00000 0.00939 0.00938 -2.89613 D8 -0.28594 0.00011 0.00000 -0.00663 -0.00661 -0.29256 D9 2.90551 -0.00038 0.00000 -0.00954 -0.00952 2.89599 D10 -0.55460 0.00091 0.00000 -0.02076 -0.02071 -0.57531 D11 0.28613 -0.00012 0.00000 0.00666 0.00664 0.29278 D12 3.10921 0.00118 0.00000 -0.00456 -0.00454 3.10467 D13 0.55457 -0.00094 0.00000 0.02065 0.02060 0.57517 D14 -3.10898 -0.00118 0.00000 0.00458 0.00456 -3.10442 D15 -2.90555 0.00035 0.00000 0.00941 0.00939 -2.89615 D16 -0.28591 0.00011 0.00000 -0.00666 -0.00665 -0.29256 Item Value Threshold Converged? Maximum Force 0.004831 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.052763 0.001800 NO RMS Displacement 0.022348 0.001200 NO Predicted change in Energy=-1.867688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019012 -1.208455 0.247616 2 1 0 0.875302 -1.279624 1.308647 3 1 0 1.319188 -2.128024 -0.223031 4 6 0 1.420976 -0.000576 -0.302667 5 1 0 1.780280 -0.000824 -1.316430 6 6 0 1.020038 1.207421 0.247500 7 1 0 0.876268 1.278862 1.308506 8 1 0 1.320750 2.126751 -0.223320 9 6 0 -1.020171 -1.207526 -0.247615 10 1 0 -0.876572 -1.278822 -1.308652 11 1 0 -1.321248 -2.126762 0.223089 12 6 0 -1.420966 0.000741 0.302672 13 1 0 -1.780255 0.000842 1.316440 14 6 0 -1.018892 1.208353 -0.247508 15 1 0 -0.875038 1.279669 -1.308511 16 1 0 -1.318693 2.128014 0.223262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073082 0.000000 3 H 1.075742 1.806337 0.000000 4 C 1.386852 2.128393 2.131370 0.000000 5 H 2.117579 3.057016 2.435797 1.075553 0.000000 6 C 2.415876 2.707836 3.381728 1.386612 2.117475 7 H 2.707879 2.558486 3.761470 2.128274 3.056979 8 H 3.381778 3.761481 4.254775 2.131164 2.435699 9 C 2.098457 2.453562 2.514064 2.723776 3.231257 10 H 2.453602 3.149495 2.592505 2.815075 2.948254 11 H 2.514102 2.592472 2.677858 3.509541 4.063153 12 C 2.723725 2.814990 3.509479 2.905696 3.587404 13 H 3.231204 2.948158 4.063076 3.587393 4.428252 14 C 3.199869 3.492796 4.074142 2.723510 3.231109 15 H 3.492810 4.057486 4.195863 2.814682 2.947955 16 H 4.074001 4.195673 5.027072 3.509029 4.062787 6 7 8 9 10 6 C 0.000000 7 H 1.073084 0.000000 8 H 1.075763 1.806369 0.000000 9 C 3.199931 3.492867 4.074052 0.000000 10 H 3.492870 4.057550 4.195723 1.073081 0.000000 11 H 4.074186 4.195889 5.027107 1.075735 1.806370 12 C 2.723531 2.814708 3.509072 1.386853 2.128382 13 H 3.231115 2.947967 4.062829 2.117581 3.057007 14 C 2.098158 2.453117 2.513555 2.415880 2.707826 15 H 2.453101 3.148945 2.591654 2.707896 2.558492 16 H 2.513512 2.591654 2.676957 3.381814 3.761484 11 12 13 14 15 11 H 0.000000 12 C 2.131325 0.000000 13 H 2.435735 1.075553 0.000000 14 C 3.381698 1.386611 2.117473 0.000000 15 H 3.761473 2.128287 3.056990 1.073083 0.000000 16 H 4.254777 2.131210 2.435762 1.075770 1.806336 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 -1.017510 1.208164 0.255084 2 1 0 -0.866041 1.279377 1.315032 3 1 0 -1.321391 2.127647 -0.213349 4 6 0 -1.423159 0.000170 -0.292235 5 1 0 -1.789890 0.000313 -1.303334 6 6 0 -1.017854 -1.207712 0.254977 7 1 0 -0.866285 -1.279109 1.314901 8 1 0 -1.321752 -2.127128 -0.213623 9 6 0 1.017985 1.207810 -0.255093 10 1 0 0.866586 1.279062 -1.315049 11 1 0 1.322247 2.127133 0.213389 12 6 0 1.423147 -0.000342 0.292240 13 1 0 1.789863 -0.000338 1.303345 14 6 0 1.017390 -1.208070 -0.254974 15 1 0 0.865777 -1.279429 -1.314894 16 1 0 1.320896 -2.127644 0.213585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5688406 3.8698372 2.4095612 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 229.8896409936 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) = -231.618421160 A.U. after 10 cycles Convg = 0.7020D-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 -0.004395117 0.000893073 -0.003288109 2 1 -0.000849892 -0.000040656 0.000324229 3 1 -0.000038786 0.000231637 0.000356864 4 6 -0.001476552 -0.000161171 0.000733191 5 1 0.000341566 0.000006107 -0.000170880 6 6 -0.004369358 -0.000728541 -0.003219249 7 1 -0.000837308 0.000038103 0.000321477 8 1 -0.000033792 -0.000239182 0.000374732 9 6 0.004393792 0.000906086 0.003292712 10 1 0.000851763 -0.000046343 -0.000323089 11 1 0.000042680 0.000222719 -0.000360604 12 6 0.001473532 -0.000153366 -0.000735423 13 1 -0.000341491 0.000006259 0.000171091 14 6 0.004372770 -0.000717955 0.003216913 15 1 0.000836270 0.000031740 -0.000323121 16 1 0.000029923 -0.000248509 -0.000370735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395117 RMS 0.001656246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001414548 RMS 0.000614208 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 --- -0.04131 0.00238 0.01615 0.01721 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02879 Eigenvalues --- 0.03035 0.10127 0.12864 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18927 0.32554 0.32726 Eigenvalues --- 0.33129 0.33319 0.33715 0.34787 0.35739 Eigenvalues --- 0.36462 0.36483 0.36594 0.43899 0.44215 Eigenvalues --- 0.45359 0.460061000.000001000.000001000.00000 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: R4 R20 R25 R22 R6 1 0.37635 -0.37620 -0.21899 -0.21890 0.21822 R10 D4 D12 D14 D6 1 0.21813 -0.16178 -0.16173 -0.16100 -0.16094 RFO step: Lambda0=3.803156789D-09 Lambda=-2.86734198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831703 RMS(Int)= 0.00020661 Iteration 2 RMS(Cart)= 0.00017094 RMS(Int)= 0.00009803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009803 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 2.03088 R2 2.03286 -0.00021 0.00000 -0.00063 -0.00063 2.03223 R3 2.62077 -0.00053 0.00000 -0.00010 -0.00013 2.62064 R4 3.96551 -0.00141 0.00000 -0.09345 -0.09343 3.87208 R5 4.63664 -0.00124 0.00000 -0.09203 -0.09211 4.54453 R6 4.75096 -0.00027 0.00000 -0.05969 -0.05969 4.69127 R7 5.14709 -0.00063 0.00000 -0.04049 -0.04055 5.10655 R8 4.63656 -0.00123 0.00000 -0.09197 -0.09205 4.54451 R9 5.31956 -0.00060 0.00000 -0.04587 -0.04574 5.27382 R10 4.75089 -0.00027 0.00000 -0.05972 -0.05973 4.69117 R11 2.03250 0.00028 0.00000 0.00038 0.00038 2.03288 R12 2.62032 -0.00039 0.00000 -0.00010 -0.00013 2.62019 R13 5.14719 -0.00064 0.00000 -0.04048 -0.04054 5.10665 R14 5.31972 -0.00060 0.00000 -0.04592 -0.04579 5.27393 R15 5.14669 -0.00060 0.00000 -0.04045 -0.04051 5.10618 R16 5.31898 -0.00059 0.00000 -0.04617 -0.04604 5.27294 R17 2.02783 0.00123 0.00000 0.00304 0.00304 2.03088 R18 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R19 5.14673 -0.00060 0.00000 -0.04042 -0.04047 5.10625 R20 3.96494 -0.00141 0.00000 -0.09326 -0.09324 3.87171 R21 4.63569 -0.00120 0.00000 -0.09198 -0.09206 4.54363 R22 4.74985 -0.00027 0.00000 -0.05943 -0.05944 4.69041 R23 5.31903 -0.00059 0.00000 -0.04616 -0.04603 5.27300 R24 4.63572 -0.00120 0.00000 -0.09201 -0.09209 4.54363 R25 4.74993 -0.00027 0.00000 -0.05941 -0.05942 4.69051 R26 2.02783 0.00125 0.00000 0.00304 0.00305 2.03088 R27 2.03284 -0.00021 0.00000 -0.00064 -0.00063 2.03221 R28 2.62077 -0.00053 0.00000 -0.00011 -0.00013 2.62064 R29 2.03250 0.00028 0.00000 0.00038 0.00038 2.03288 R30 2.62031 -0.00039 0.00000 -0.00009 -0.00012 2.62019 R31 2.02783 0.00123 0.00000 0.00304 0.00304 2.03088 R32 2.03291 -0.00023 0.00000 -0.00067 -0.00067 2.03224 A1 1.99684 -0.00025 0.00000 -0.00557 -0.00573 1.99111 A2 2.08164 -0.00011 0.00000 -0.00494 -0.00517 2.07647 A3 2.08293 -0.00006 0.00000 -0.00543 -0.00557 2.07736 A4 2.06078 0.00000 0.00000 0.00188 0.00186 2.06264 A5 2.11475 -0.00003 0.00000 -0.01008 -0.01026 2.10449 A6 2.06096 -0.00001 0.00000 0.00185 0.00182 2.06279 A7 2.08179 -0.00012 0.00000 -0.00497 -0.00519 2.07660 A8 2.08291 -0.00005 0.00000 -0.00534 -0.00548 2.07743 A9 1.99686 -0.00025 0.00000 -0.00557 -0.00573 1.99113 A10 1.99691 -0.00026 0.00000 -0.00560 -0.00576 1.99115 A11 2.08162 -0.00011 0.00000 -0.00494 -0.00516 2.07646 A12 2.08286 -0.00005 0.00000 -0.00540 -0.00554 2.07732 A13 2.06079 0.00000 0.00000 0.00188 0.00186 2.06264 A14 2.11475 -0.00003 0.00000 -0.01008 -0.01026 2.10449 A15 2.06096 -0.00001 0.00000 0.00185 0.00183 2.06279 A16 2.08181 -0.00012 0.00000 -0.00497 -0.00520 2.07662 A17 2.08298 -0.00006 0.00000 -0.00537 -0.00551 2.07747 A18 1.99680 -0.00024 0.00000 -0.00554 -0.00570 1.99109 D1 2.89601 -0.00060 0.00000 -0.01886 -0.01881 2.87721 D2 -0.57529 -0.00072 0.00000 -0.04016 -0.04004 -0.61534 D3 0.29279 0.00034 0.00000 0.01525 0.01518 0.30797 D4 3.10466 0.00021 0.00000 -0.00605 -0.00605 3.09861 D5 0.57521 0.00070 0.00000 0.03995 0.03983 0.61505 D6 -3.10440 -0.00023 0.00000 0.00593 0.00593 -3.09847 D7 -2.89613 0.00058 0.00000 0.01866 0.01860 -2.87753 D8 -0.29256 -0.00035 0.00000 -0.01536 -0.01530 -0.30786 D9 2.89599 -0.00060 0.00000 -0.01884 -0.01878 2.87721 D10 -0.57531 -0.00072 0.00000 -0.04014 -0.04002 -0.61532 D11 0.29278 0.00034 0.00000 0.01526 0.01520 0.30798 D12 3.10467 0.00021 0.00000 -0.00603 -0.00604 3.09863 D13 0.57517 0.00070 0.00000 0.03998 0.03987 0.61504 D14 -3.10442 -0.00023 0.00000 0.00595 0.00596 -3.09846 D15 -2.89615 0.00058 0.00000 0.01869 0.01863 -2.87752 D16 -0.29256 -0.00035 0.00000 -0.01534 -0.01528 -0.30784 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041785 0.001800 NO RMS Displacement 0.018338 0.001200 NO Predicted change in Energy=-1.067104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996900 -1.204868 0.233773 2 1 0 0.855497 -1.276454 1.296717 3 1 0 1.307691 -2.123791 -0.230439 4 6 0 1.420381 -0.000564 -0.307965 5 1 0 1.794325 -0.000786 -1.316631 6 6 0 0.997970 1.203873 0.233708 7 1 0 0.856327 1.275609 1.296608 8 1 0 1.309373 2.122586 -0.230509 9 6 0 -0.998064 -1.203965 -0.233764 10 1 0 -0.856737 -1.275683 -1.296708 11 1 0 -1.309768 -2.122556 0.230475 12 6 0 -1.420377 0.000753 0.307968 13 1 0 -1.794316 0.000900 1.316636 14 6 0 -0.996815 1.204779 -0.233722 15 1 0 -0.855106 1.276385 -1.296623 16 1 0 -1.307304 2.123822 0.230471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074695 0.000000 3 H 1.075408 1.804069 0.000000 4 C 1.386783 2.126498 2.127628 0.000000 5 H 2.118834 3.055866 2.433881 1.075752 0.000000 6 C 2.408741 2.702278 3.374122 1.386545 2.118711 7 H 2.702249 2.552064 3.753868 2.126366 3.055822 8 H 3.374189 3.753917 4.246377 2.127460 2.433835 9 C 2.049018 2.404853 2.482458 2.702325 3.227644 10 H 2.404862 3.107668 2.557532 2.790844 2.941750 11 H 2.482515 2.557564 2.657731 3.499498 4.065814 12 C 2.702269 2.790786 3.499418 2.906765 3.601894 13 H 3.227593 2.941690 4.065735 3.601890 4.451118 14 C 3.162254 3.453957 4.048473 2.702074 3.227468 15 H 3.453789 4.021015 4.168409 2.790320 2.941267 16 H 4.048401 4.168509 5.009276 3.499028 4.065414 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 H 1.075408 1.804081 0.000000 9 C 3.162336 3.453852 4.048484 0.000000 10 H 3.454028 4.021066 4.168578 1.074694 0.000000 11 H 4.048555 4.168470 5.009355 1.075401 1.804084 12 C 2.702113 2.790349 3.499095 1.386783 2.126491 13 H 3.227498 2.941291 4.065476 2.118834 3.055861 14 C 2.048819 2.404384 2.482113 2.408744 2.702268 15 H 2.404384 3.107065 2.556878 2.702266 2.552068 16 H 2.482057 2.556836 2.656972 3.374213 3.753920 11 12 13 14 15 11 H 0.000000 12 C 2.127600 0.000000 13 H 2.433845 1.075752 0.000000 14 C 3.374104 1.386546 2.118712 0.000000 15 H 3.753871 2.126377 3.055830 1.074694 0.000000 16 H 4.246379 2.127490 2.433872 1.075415 1.804064 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 -0.991680 1.204682 0.255904 2 1 0 -0.826675 1.276291 1.315439 3 1 0 -1.312896 2.123546 -0.201272 4 6 0 -1.426883 0.000299 -0.276285 5 1 0 -1.823177 0.000453 -1.276382 6 6 0 -0.992298 -1.204060 0.255847 7 1 0 -0.827026 -1.275772 1.315333 8 1 0 -1.313779 -2.122831 -0.201332 9 6 0 0.992388 1.204155 -0.255905 10 1 0 0.827432 1.275849 -1.315441 11 1 0 1.314171 2.122804 0.201290 12 6 0 1.426877 -0.000485 0.276289 13 1 0 1.823166 -0.000563 1.276387 14 6 0 0.991594 -1.204589 -0.255850 15 1 0 0.826284 -1.276219 -1.315336 16 1 0 1.312507 -2.123575 0.201313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052571 3.9512272 2.4427732 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 231.0607175333 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) = -231.619104976 A.U. after 10 cycles Convg = 0.2937D-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 -0.002001950 -0.001394719 0.001625451 2 1 0.000286902 -0.000125284 -0.000499700 3 1 -0.000279863 -0.000471300 0.000128698 4 6 -0.002690962 -0.000136971 -0.001360436 5 1 0.000096601 0.000004092 -0.000117625 6 6 -0.001961164 0.001522339 0.001711339 7 1 0.000306563 0.000123854 -0.000499405 8 1 -0.000275354 0.000472292 0.000132851 9 6 0.002001366 -0.001379996 -0.001624723 10 1 -0.000286692 -0.000127840 0.000499970 11 1 0.000283250 -0.000478861 -0.000128695 12 6 0.002689063 -0.000131683 0.001358668 13 1 -0.000096433 0.000004282 0.000117671 14 6 0.001963195 0.001534590 -0.001710417 15 1 -0.000306600 0.000120750 0.000498914 16 1 0.000272079 0.000464454 -0.000132561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690962 RMS 0.001083038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002366691 RMS 0.000830674 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 --- -0.04105 0.00392 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02068 0.02110 0.02204 0.02459 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03290 0.09744 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18861 0.32369 0.32613 Eigenvalues --- 0.33104 0.33327 0.33638 0.34715 0.35722 Eigenvalues --- 0.36469 0.36483 0.36660 0.43868 0.44260 Eigenvalues --- 0.45397 0.459091000.000001000.000001000.00000 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: R4 R20 R25 R22 R6 1 0.37771 -0.37712 -0.21936 -0.21927 0.21896 R10 D4 D12 D14 D6 1 0.21887 -0.16046 -0.16041 -0.15972 -0.15967 RFO step: Lambda0=4.018724901D-10 Lambda=-1.08530001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.02462318 RMS(Int)= 0.00019300 Iteration 2 RMS(Cart)= 0.00012441 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00080 0.00000 -0.00343 -0.00343 2.02745 R2 2.03223 0.00068 0.00000 0.00170 0.00171 2.03393 R3 2.62064 0.00224 0.00000 0.00667 0.00670 2.62734 R4 3.87208 -0.00098 0.00000 -0.08791 -0.08782 3.78426 R5 4.54453 0.00035 0.00000 -0.02453 -0.02452 4.52001 R6 4.69127 -0.00071 0.00000 -0.09124 -0.09124 4.60003 R7 5.10655 -0.00121 0.00000 -0.08809 -0.08809 5.01846 R8 4.54451 0.00035 0.00000 -0.02453 -0.02452 4.51999 R9 5.27382 0.00034 0.00000 -0.03833 -0.03838 5.23544 R10 4.69117 -0.00070 0.00000 -0.09106 -0.09107 4.60010 R11 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R12 2.62019 0.00237 0.00000 0.00691 0.00694 2.62713 R13 5.10665 -0.00121 0.00000 -0.08827 -0.08828 5.01838 R14 5.27393 0.00034 0.00000 -0.03850 -0.03855 5.23538 R15 5.10618 -0.00118 0.00000 -0.08814 -0.08814 5.01804 R16 5.27294 0.00035 0.00000 -0.03825 -0.03829 5.23465 R17 2.03088 -0.00083 0.00000 -0.00345 -0.00344 2.02744 R18 2.03223 0.00068 0.00000 0.00170 0.00171 2.03393 R19 5.10625 -0.00118 0.00000 -0.08828 -0.08829 5.01796 R20 3.87171 -0.00097 0.00000 -0.08805 -0.08796 3.78374 R21 4.54363 0.00039 0.00000 -0.02432 -0.02431 4.51932 R22 4.69041 -0.00070 0.00000 -0.09079 -0.09080 4.59961 R23 5.27300 0.00035 0.00000 -0.03835 -0.03840 5.23460 R24 4.54363 0.00039 0.00000 -0.02430 -0.02429 4.51934 R25 4.69051 -0.00070 0.00000 -0.09096 -0.09097 4.59954 R26 2.03088 -0.00080 0.00000 -0.00343 -0.00343 2.02745 R27 2.03221 0.00068 0.00000 0.00172 0.00172 2.03393 R28 2.62064 0.00224 0.00000 0.00667 0.00670 2.62734 R29 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R30 2.62019 0.00236 0.00000 0.00691 0.00694 2.62713 R31 2.03088 -0.00083 0.00000 -0.00345 -0.00344 2.02744 R32 2.03224 0.00067 0.00000 0.00168 0.00169 2.03393 A1 1.99111 -0.00026 0.00000 -0.00548 -0.00554 1.98558 A2 2.07647 0.00002 0.00000 -0.00143 -0.00145 2.07502 A3 2.07736 0.00034 0.00000 -0.00145 -0.00150 2.07585 A4 2.06264 -0.00047 0.00000 -0.00018 -0.00020 2.06244 A5 2.10449 0.00123 0.00000 -0.00215 -0.00213 2.10236 A6 2.06279 -0.00048 0.00000 -0.00025 -0.00028 2.06251 A7 2.07660 0.00002 0.00000 -0.00155 -0.00158 2.07503 A8 2.07743 0.00034 0.00000 -0.00150 -0.00155 2.07588 A9 1.99113 -0.00026 0.00000 -0.00552 -0.00558 1.98555 A10 1.99115 -0.00027 0.00000 -0.00551 -0.00557 1.98558 A11 2.07646 0.00002 0.00000 -0.00142 -0.00144 2.07501 A12 2.07732 0.00035 0.00000 -0.00143 -0.00148 2.07584 A13 2.06264 -0.00047 0.00000 -0.00017 -0.00020 2.06244 A14 2.10449 0.00123 0.00000 -0.00215 -0.00214 2.10236 A15 2.06279 -0.00048 0.00000 -0.00025 -0.00028 2.06251 A16 2.07662 0.00002 0.00000 -0.00156 -0.00159 2.07503 A17 2.07747 0.00034 0.00000 -0.00153 -0.00158 2.07589 A18 1.99109 -0.00026 0.00000 -0.00549 -0.00555 1.98555 D1 2.87721 -0.00002 0.00000 -0.00699 -0.00699 2.87021 D2 -0.61534 0.00077 0.00000 -0.01521 -0.01523 -0.63057 D3 0.30797 -0.00011 0.00000 0.01052 0.01052 0.31849 D4 3.09861 0.00069 0.00000 0.00230 0.00228 3.10089 D5 0.61505 -0.00079 0.00000 0.01531 0.01534 0.63039 D6 -3.09847 -0.00069 0.00000 -0.00261 -0.00259 -3.10106 D7 -2.87753 0.00000 0.00000 0.00711 0.00712 -2.87041 D8 -0.30786 0.00010 0.00000 -0.01081 -0.01081 -0.31867 D9 2.87721 -0.00002 0.00000 -0.00701 -0.00701 2.87020 D10 -0.61532 0.00077 0.00000 -0.01524 -0.01527 -0.63059 D11 0.30798 -0.00011 0.00000 0.01050 0.01050 0.31848 D12 3.09863 0.00068 0.00000 0.00227 0.00225 3.10088 D13 0.61504 -0.00079 0.00000 0.01531 0.01534 0.63037 D14 -3.09846 -0.00069 0.00000 -0.00262 -0.00260 -3.10106 D15 -2.87752 0.00000 0.00000 0.00709 0.00710 -2.87042 D16 -0.30784 0.00010 0.00000 -0.01084 -0.01084 -0.31868 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.077033 0.001800 NO RMS Displacement 0.024677 0.001200 NO Predicted change in Energy=-5.521074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971082 -1.207266 0.241766 2 1 0 0.850455 -1.280426 1.305332 3 1 0 1.281261 -2.126745 -0.223842 4 6 0 1.393061 -0.000601 -0.304958 5 1 0 1.753561 -0.000758 -1.318628 6 6 0 0.972063 1.206275 0.241776 7 1 0 0.851328 1.279441 1.305320 8 1 0 1.283075 2.125550 -0.223682 9 6 0 -0.972213 -1.206315 -0.241748 10 1 0 -0.851668 -1.279604 -1.305314 11 1 0 -1.283250 -2.125493 0.223886 12 6 0 -1.393065 0.000750 0.304957 13 1 0 -1.753567 0.000946 1.318626 14 6 0 -0.970937 1.207224 -0.241794 15 1 0 -0.850117 1.280262 -1.305337 16 1 0 -1.281092 2.126801 0.223637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072882 0.000000 3 H 1.076310 1.800062 0.000000 4 C 1.390329 2.127301 2.130626 0.000000 5 H 2.121971 3.055865 2.437507 1.075865 0.000000 6 C 2.413541 2.707327 3.379560 1.390218 2.121916 7 H 2.707249 2.559867 3.758361 2.127199 3.055820 8 H 3.379592 3.758418 4.252295 2.130544 2.437509 9 C 2.002544 2.391876 2.434268 2.655610 3.169051 10 H 2.391884 3.116520 2.537049 2.770446 2.902214 11 H 2.434230 2.536999 2.603302 3.457960 4.014482 12 C 2.655652 2.770477 3.458018 2.852104 3.540803 13 H 3.169088 2.902245 4.014531 3.540805 4.388059 14 C 3.136086 3.449561 4.023440 2.655432 3.168862 15 H 3.449360 4.032946 4.161742 2.770056 2.901780 16 H 4.023508 4.162061 4.985834 3.457795 4.014251 6 7 8 9 10 6 C 0.000000 7 H 1.072873 0.000000 8 H 1.076311 1.800042 0.000000 9 C 3.136016 3.449305 4.023428 0.000000 10 H 3.449504 4.032904 4.161986 1.072882 0.000000 11 H 4.023361 4.161670 4.985750 1.076312 1.800067 12 C 2.655393 2.770032 3.457739 1.390327 2.127297 13 H 3.168830 2.901759 4.014206 2.121971 3.055862 14 C 2.002271 2.391532 2.433972 2.413540 2.707327 15 H 2.391520 3.116158 2.536730 2.707248 2.559866 16 H 2.434010 2.536784 2.602892 3.379594 3.758416 11 12 13 14 15 11 H 0.000000 12 C 2.130620 0.000000 13 H 2.437498 1.075865 0.000000 14 C 3.379557 1.390219 2.121916 0.000000 15 H 3.758363 2.127202 3.055822 1.072872 0.000000 16 H 4.252295 2.130550 2.437518 1.076310 1.800036 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 -0.968282 1.206266 0.257520 2 1 0 -0.830454 1.279573 1.318984 3 1 0 -1.286950 2.125412 -0.202985 4 6 0 -1.397837 -0.000849 -0.282267 5 1 0 -1.774772 -0.001088 -1.289940 6 6 0 -0.966746 -1.207274 0.257554 7 1 0 -0.828658 -1.280293 1.318994 8 1 0 -1.284327 -2.126882 -0.202782 9 6 0 0.966894 1.207331 -0.257528 10 1 0 0.828995 1.280473 -1.318994 11 1 0 1.284503 2.126842 0.202984 12 6 0 1.397838 0.000716 0.282266 13 1 0 1.774775 0.000917 1.289938 14 6 0 0.968134 -1.206208 -0.257545 15 1 0 0.830112 -1.279393 -1.318983 16 1 0 1.286774 -2.125452 0.202784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5801041 4.1006983 2.4974308 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 232.3818183820 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) = -231.619104634 A.U. after 11 cycles Convg = 0.6203D-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 0.001490486 0.000623715 -0.003330143 2 1 -0.000784852 0.000019619 0.001033303 3 1 0.000619060 0.000208801 0.000245320 4 6 0.003098993 -0.000097630 0.000868478 5 1 0.000083598 0.000001756 0.000097433 6 6 0.001480599 -0.000526548 -0.003277444 7 1 -0.000768883 -0.000016196 0.001043217 8 1 0.000621793 -0.000209148 0.000245702 9 6 -0.001492806 0.000617724 0.003331452 10 1 0.000785498 0.000017984 -0.001033168 11 1 -0.000620774 0.000209742 -0.000247672 12 6 -0.003098884 -0.000093840 -0.000868273 13 1 -0.000083610 0.000001883 -0.000097366 14 6 -0.001478226 -0.000531860 0.003276325 15 1 0.000768094 -0.000017734 -0.001043686 16 1 -0.000620088 -0.000208266 -0.000243477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331452 RMS 0.001317135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001794751 RMS 0.000824093 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 --- -0.04098 0.00259 0.01610 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02111 0.02205 0.02468 Eigenvalues --- 0.02519 0.02565 0.02783 0.02850 0.03139 Eigenvalues --- 0.03956 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15894 0.18969 0.32312 0.32427 Eigenvalues --- 0.32735 0.32917 0.33558 0.34655 0.35645 Eigenvalues --- 0.36474 0.36483 0.36708 0.43879 0.44649 Eigenvalues --- 0.45299 0.458771000.000001000.000001000.00000 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: R20 R4 R25 R22 R6 1 0.37747 -0.37717 0.22073 0.22064 -0.21950 R10 D4 D12 D14 D6 1 -0.21940 0.15958 0.15953 0.15880 0.15874 RFO step: Lambda0=8.414408833D-09 Lambda=-5.01302726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01488961 RMS(Int)= 0.00010003 Iteration 2 RMS(Cart)= 0.00008087 RMS(Int)= 0.00003812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003812 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 -0.00104 -0.00102 2.03291 R3 2.62734 -0.00136 0.00000 -0.00106 -0.00103 2.62631 R4 3.78426 0.00042 0.00000 0.00666 0.00684 3.79110 R5 4.52001 -0.00104 0.00000 -0.03324 -0.03327 4.48673 R6 4.60003 0.00097 0.00000 0.02502 0.02499 4.62502 R7 5.01846 0.00158 0.00000 0.03156 0.03152 5.04997 R8 4.51999 -0.00104 0.00000 -0.03321 -0.03324 4.48675 R9 5.23544 -0.00034 0.00000 -0.00410 -0.00410 5.23134 R10 4.60010 0.00097 0.00000 0.02494 0.02492 4.62502 R11 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R12 2.62713 -0.00126 0.00000 -0.00096 -0.00093 2.62620 R13 5.01838 0.00159 0.00000 0.03165 0.03161 5.04998 R14 5.23538 -0.00034 0.00000 -0.00405 -0.00406 5.23132 R15 5.01804 0.00160 0.00000 0.03165 0.03161 5.04965 R16 5.23465 -0.00033 0.00000 -0.00394 -0.00395 5.23070 R17 2.02744 0.00179 0.00000 0.00367 0.00369 2.03113 R18 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03292 R19 5.01796 0.00160 0.00000 0.03175 0.03170 5.04967 R20 3.78374 0.00041 0.00000 0.00706 0.00724 3.79098 R21 4.51932 -0.00102 0.00000 -0.03256 -0.03259 4.48673 R22 4.59961 0.00096 0.00000 0.02508 0.02506 4.62467 R23 5.23460 -0.00033 0.00000 -0.00389 -0.00390 5.23070 R24 4.51934 -0.00102 0.00000 -0.03259 -0.03263 4.48672 R25 4.59954 0.00096 0.00000 0.02516 0.02513 4.62467 R26 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R27 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R28 2.62734 -0.00135 0.00000 -0.00105 -0.00102 2.62631 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62713 -0.00126 0.00000 -0.00097 -0.00094 2.62620 R31 2.02744 0.00179 0.00000 0.00367 0.00369 2.03113 R32 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 A1 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A2 2.07502 -0.00020 0.00000 -0.00158 -0.00160 2.07342 A3 2.07585 0.00001 0.00000 0.00078 0.00077 2.07662 A4 2.06244 0.00034 0.00000 0.00051 0.00051 2.06295 A5 2.10236 -0.00084 0.00000 -0.00160 -0.00161 2.10075 A6 2.06251 0.00033 0.00000 0.00051 0.00052 2.06302 A7 2.07503 -0.00020 0.00000 -0.00155 -0.00156 2.07347 A8 2.07588 0.00001 0.00000 0.00081 0.00080 2.07668 A9 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 A10 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 A11 2.07501 -0.00020 0.00000 -0.00158 -0.00160 2.07342 A12 2.07584 0.00001 0.00000 0.00080 0.00078 2.07662 A13 2.06244 0.00034 0.00000 0.00051 0.00051 2.06295 A14 2.10236 -0.00084 0.00000 -0.00160 -0.00161 2.10074 A15 2.06251 0.00033 0.00000 0.00052 0.00052 2.06302 A16 2.07503 -0.00020 0.00000 -0.00155 -0.00156 2.07347 A17 2.07589 0.00001 0.00000 0.00080 0.00079 2.07668 A18 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 D1 2.87021 -0.00020 0.00000 -0.00288 -0.00290 2.86731 D2 -0.63057 -0.00066 0.00000 -0.00456 -0.00459 -0.63516 D3 0.31849 0.00014 0.00000 -0.00057 -0.00055 0.31795 D4 3.10089 -0.00032 0.00000 -0.00224 -0.00223 3.09866 D5 0.63039 0.00065 0.00000 0.00455 0.00458 0.63497 D6 -3.10106 0.00031 0.00000 0.00240 0.00239 -3.09867 D7 -2.87041 0.00019 0.00000 0.00287 0.00289 -2.86751 D8 -0.31867 -0.00015 0.00000 0.00072 0.00070 -0.31797 D9 2.87020 -0.00020 0.00000 -0.00285 -0.00287 2.86732 D10 -0.63059 -0.00066 0.00000 -0.00453 -0.00456 -0.63515 D11 0.31848 0.00014 0.00000 -0.00056 -0.00054 0.31794 D12 3.10088 -0.00032 0.00000 -0.00224 -0.00223 3.09865 D13 0.63037 0.00065 0.00000 0.00458 0.00461 0.63499 D14 -3.10106 0.00031 0.00000 0.00240 0.00239 -3.09867 D15 -2.87042 0.00019 0.00000 0.00290 0.00292 -2.86750 D16 -0.31868 -0.00015 0.00000 0.00072 0.00070 -0.31798 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054806 0.001800 NO RMS Displacement 0.014880 0.001200 NO Predicted change in Energy=-2.532951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975791 -1.206247 0.229961 2 1 0 0.842236 -1.278493 1.294016 3 1 0 1.290700 -2.126084 -0.230487 4 6 0 1.407072 -0.000597 -0.310323 5 1 0 1.782563 -0.000711 -1.318488 6 6 0 0.976863 1.205279 0.230155 7 1 0 0.843187 1.277448 1.294191 8 1 0 1.292552 2.124960 -0.230080 9 6 0 -0.976947 -1.205324 -0.229944 10 1 0 -0.843448 -1.277711 -1.293997 11 1 0 -1.292732 -2.124855 0.230516 12 6 0 -1.407076 0.000746 0.310322 13 1 0 -1.782569 0.001007 1.318486 14 6 0 -0.975711 1.206201 -0.230172 15 1 0 -0.841976 1.278230 -1.294210 16 1 0 -1.290525 2.126189 0.230050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074835 0.000000 3 H 1.075770 1.801011 0.000000 4 C 1.389785 2.127431 2.130167 0.000000 5 H 2.121767 3.056489 2.437804 1.075821 0.000000 6 C 2.411526 2.705374 3.377672 1.389725 2.121759 7 H 2.705348 2.555941 3.756187 2.127400 3.056503 8 H 3.377709 3.756215 4.251045 2.130152 2.437873 9 C 2.006166 2.374287 2.447453 2.672335 3.201706 10 H 2.374276 3.088583 2.530885 2.768298 2.920148 11 H 2.447456 2.530899 2.624243 3.477631 4.045843 12 C 2.672330 2.768305 3.477626 2.881776 3.581456 13 H 3.201703 2.920157 4.045840 3.581457 4.434389 14 C 3.136875 3.435372 4.029981 2.672160 3.201429 15 H 3.435112 4.009029 4.155619 2.767968 2.919672 16 H 4.030052 4.156026 4.995663 3.477392 4.045436 6 7 8 9 10 6 C 0.000000 7 H 1.074826 0.000000 8 H 1.075774 1.801002 0.000000 9 C 3.136889 3.435118 4.030065 0.000000 10 H 3.435376 4.009026 4.156030 1.074835 0.000000 11 H 4.029994 4.155625 4.995675 1.075769 1.801013 12 C 2.672170 2.767969 3.477401 1.389786 2.127432 13 H 3.201438 2.919673 4.045443 2.121768 3.056491 14 C 2.006102 2.374268 2.447271 2.411526 2.705372 15 H 2.374275 3.088623 2.530916 2.705350 2.555941 16 H 2.447269 2.530906 2.623740 3.377708 3.756213 11 12 13 14 15 11 H 0.000000 12 C 2.130170 0.000000 13 H 2.437808 1.075821 0.000000 14 C 3.377672 1.389723 2.121757 0.000000 15 H 3.756189 2.127398 3.056500 1.074826 0.000000 16 H 4.251045 2.130149 2.437868 1.075774 1.801000 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 -0.969561 1.205843 0.256895 2 1 0 -0.806631 1.278151 1.316845 3 1 0 -1.297485 2.125545 -0.194653 4 6 0 -1.415125 0.000009 -0.271252 5 1 0 -1.818382 -0.000040 -1.268636 6 6 0 -0.969610 -1.205683 0.257102 7 1 0 -0.806499 -1.277790 1.317029 8 1 0 -1.297531 -2.125499 -0.194224 9 6 0 0.969697 1.205742 -0.256893 10 1 0 0.806762 1.278067 -1.316842 11 1 0 1.297720 2.125408 0.194655 12 6 0 1.415127 -0.000144 0.271251 13 1 0 1.818385 -0.000241 1.268634 14 6 0 0.969472 -1.205783 -0.257102 15 1 0 0.806363 -1.277874 -1.317030 16 1 0 1.297295 -2.125636 0.194222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990943 4.0565049 2.4790169 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 232.0562033366 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) = -231.619249048 A.U. after 10 cycles Convg = 0.6071D-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 0.000546167 -0.000100759 0.002016022 2 1 0.000772409 -0.000035560 -0.000288341 3 1 0.000091922 -0.000181922 -0.000105998 4 6 -0.000726559 -0.000039886 -0.000413833 5 1 -0.000042052 0.000004728 -0.000058735 6 6 0.000552481 0.000140669 0.002010082 7 1 0.000773090 0.000033470 -0.000282937 8 1 0.000099244 0.000177238 -0.000104966 9 6 -0.000544683 -0.000097903 -0.002015495 10 1 -0.000773460 -0.000035073 0.000288247 11 1 -0.000092306 -0.000182063 0.000106060 12 6 0.000726952 -0.000042659 0.000414231 13 1 0.000042020 0.000004412 0.000058751 14 6 -0.000554125 0.000144098 -0.002010825 15 1 -0.000772158 0.000034080 0.000282908 16 1 -0.000098942 0.000177131 0.000104829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016022 RMS 0.000674244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000926884 RMS 0.000377437 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 --- -0.04093 0.00795 0.01610 0.01726 0.01742 Eigenvalues --- 0.02021 0.02069 0.02111 0.02209 0.02470 Eigenvalues --- 0.02542 0.02569 0.02787 0.02853 0.03154 Eigenvalues --- 0.05367 0.09606 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15316 0.15449 Eigenvalues --- 0.15609 0.15849 0.18943 0.32250 0.32483 Eigenvalues --- 0.32947 0.33176 0.33565 0.34654 0.35683 Eigenvalues --- 0.36483 0.36485 0.37596 0.43839 0.45289 Eigenvalues --- 0.45360 0.458541000.000001000.000001000.00000 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: R20 R4 R25 R22 R6 1 0.37810 -0.37778 0.22043 0.22034 -0.21907 R10 D4 D12 D14 D6 1 -0.21898 0.15981 0.15976 0.15896 0.15891 RFO step: Lambda0=7.343115699D-12 Lambda=-1.58884206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753276 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 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 0.00034 0.00034 2.03325 R3 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62551 R4 3.79110 0.00021 0.00000 0.03063 0.03065 3.82175 R5 4.48673 0.00086 0.00000 0.03624 0.03622 4.52295 R6 4.62502 -0.00008 0.00000 0.02319 0.02319 4.64821 R7 5.04997 -0.00046 0.00000 0.01035 0.01034 5.06031 R8 4.48675 0.00086 0.00000 0.03621 0.03620 4.52295 R9 5.23134 0.00028 0.00000 0.01747 0.01749 5.24883 R10 4.62502 -0.00008 0.00000 0.02321 0.02321 4.64822 R11 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R12 2.62620 0.00044 0.00000 -0.00079 -0.00079 2.62541 R13 5.04998 -0.00046 0.00000 0.01033 0.01032 5.06030 R14 5.23132 0.00028 0.00000 0.01748 0.01750 5.24882 R15 5.04965 -0.00045 0.00000 0.01043 0.01042 5.06007 R16 5.23070 0.00029 0.00000 0.01765 0.01766 5.24836 R17 2.03113 -0.00092 0.00000 -0.00149 -0.00148 2.02964 R18 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R19 5.04967 -0.00045 0.00000 0.01041 0.01039 5.06006 R20 3.79098 0.00021 0.00000 0.03050 0.03051 3.82150 R21 4.48673 0.00086 0.00000 0.03593 0.03591 4.52264 R22 4.62467 -0.00008 0.00000 0.02324 0.02324 4.64791 R23 5.23070 0.00029 0.00000 0.01764 0.01765 5.24836 R24 4.48672 0.00086 0.00000 0.03594 0.03593 4.52265 R25 4.62467 -0.00008 0.00000 0.02322 0.02322 4.64789 R26 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R27 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R28 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62551 R29 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R30 2.62620 0.00044 0.00000 -0.00079 -0.00079 2.62541 R31 2.03113 -0.00092 0.00000 -0.00149 -0.00148 2.02964 R32 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 A1 1.98518 0.00005 0.00000 0.00152 0.00152 1.98670 A2 2.07342 0.00007 0.00000 0.00143 0.00142 2.07483 A3 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07693 A4 2.06295 -0.00003 0.00000 -0.00026 -0.00026 2.06269 A5 2.10075 0.00016 0.00000 0.00341 0.00338 2.10412 A6 2.06302 -0.00005 0.00000 -0.00027 -0.00028 2.06275 A7 2.07347 0.00006 0.00000 0.00140 0.00139 2.07485 A8 2.07668 -0.00006 0.00000 0.00028 0.00028 2.07696 A9 1.98517 0.00006 0.00000 0.00151 0.00151 1.98668 A10 1.98518 0.00005 0.00000 0.00152 0.00152 1.98670 A11 2.07342 0.00007 0.00000 0.00143 0.00142 2.07483 A12 2.07662 -0.00006 0.00000 0.00030 0.00030 2.07693 A13 2.06295 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A14 2.10074 0.00016 0.00000 0.00341 0.00338 2.10412 A15 2.06302 -0.00005 0.00000 -0.00027 -0.00028 2.06274 A16 2.07347 0.00006 0.00000 0.00140 0.00139 2.07485 A17 2.07668 -0.00006 0.00000 0.00029 0.00029 2.07696 A18 1.98517 0.00006 0.00000 0.00151 0.00151 1.98668 D1 2.86731 0.00008 0.00000 0.00316 0.00317 2.87048 D2 -0.63516 0.00032 0.00000 0.01193 0.01194 -0.62322 D3 0.31795 -0.00004 0.00000 -0.00323 -0.00323 0.31471 D4 3.09866 0.00020 0.00000 0.00554 0.00555 3.10420 D5 0.63497 -0.00033 0.00000 -0.01187 -0.01188 0.62310 D6 -3.09867 -0.00020 0.00000 -0.00559 -0.00559 -3.10426 D7 -2.86751 -0.00009 0.00000 -0.00309 -0.00309 -2.87061 D8 -0.31797 0.00004 0.00000 0.00319 0.00319 -0.31478 D9 2.86732 0.00008 0.00000 0.00315 0.00315 2.87047 D10 -0.63515 0.00032 0.00000 0.01192 0.01193 -0.62322 D11 0.31794 -0.00004 0.00000 -0.00323 -0.00323 0.31471 D12 3.09865 0.00020 0.00000 0.00554 0.00554 3.10420 D13 0.63499 -0.00033 0.00000 -0.01188 -0.01189 0.62310 D14 -3.09867 -0.00020 0.00000 -0.00559 -0.00559 -3.10427 D15 -2.86750 -0.00009 0.00000 -0.00311 -0.00311 -2.87061 D16 -0.31798 0.00004 0.00000 0.00319 0.00319 -0.31479 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.017324 0.001800 NO RMS Displacement 0.007534 0.001200 NO Predicted change in Energy=-8.038411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982805 -1.207042 0.235530 2 1 0 0.851340 -1.278882 1.299075 3 1 0 1.297115 -2.126396 -0.226706 4 6 0 1.406049 -0.000628 -0.308299 5 1 0 1.776830 -0.000796 -1.318257 6 6 0 0.983871 1.206081 0.235566 7 1 0 0.852354 1.277973 1.299096 8 1 0 1.299003 2.125203 -0.226572 9 6 0 -0.983956 -1.206106 -0.235514 10 1 0 -0.852561 -1.278086 -1.299058 11 1 0 -1.299135 -2.125153 0.226740 12 6 0 -1.406051 0.000719 0.308298 13 1 0 -1.776833 0.000918 1.318256 14 6 0 -0.982726 1.207018 -0.235583 15 1 0 -0.851140 1.278770 -1.299114 16 1 0 -1.296988 2.126445 0.226538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074045 0.000000 3 H 1.075948 1.801389 0.000000 4 C 1.389360 2.127272 2.130120 0.000000 5 H 2.121264 3.056218 2.437168 1.075869 0.000000 6 C 2.413124 2.706226 3.378938 1.389305 2.121250 7 H 2.706195 2.556856 3.757075 2.127232 3.056214 8 H 3.378961 3.757100 4.251599 2.130093 2.437204 9 C 2.022383 2.393443 2.459735 2.677796 3.201100 10 H 2.393445 3.107020 2.547680 2.777556 2.923275 11 H 2.459727 2.547670 2.635551 3.481076 4.044932 12 C 2.677801 2.777559 3.481085 2.878906 3.574412 13 H 3.201104 2.923277 4.044938 3.574411 4.424898 14 C 3.148483 3.449445 4.038490 2.677675 3.200961 15 H 3.449312 4.023756 4.166559 2.777314 2.922992 16 H 4.038524 4.166761 5.002145 3.480933 4.044738 6 7 8 9 10 6 C 0.000000 7 H 1.074040 0.000000 8 H 1.075948 1.801376 0.000000 9 C 3.148477 3.449306 4.038514 0.000000 10 H 3.449441 4.023752 4.166753 1.074044 0.000000 11 H 4.038480 4.166548 5.002134 1.075949 1.801391 12 C 2.677671 2.777311 3.480925 1.389360 2.127272 13 H 3.200957 2.922988 4.044731 2.121265 3.056218 14 C 2.022248 2.393281 2.459560 2.413124 2.706227 15 H 2.393281 3.106861 2.547531 2.706195 2.556856 16 H 2.459567 2.547539 2.635238 3.378960 3.757099 11 12 13 14 15 11 H 0.000000 12 C 2.130120 0.000000 13 H 2.437167 1.075869 0.000000 14 C 3.378937 1.389305 2.121249 0.000000 15 H 3.757076 2.127231 3.056213 1.074040 0.000000 16 H 4.251598 2.130092 2.437204 1.075947 1.801374 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 0.978126 1.206542 -0.256656 2 1 0 0.823813 1.278459 -1.317121 3 1 0 1.302797 2.125730 0.198698 4 6 0 1.412366 -0.000095 0.277931 5 1 0 1.804823 -0.000127 1.279666 6 6 0 0.977946 -1.206582 -0.256707 7 1 0 0.823507 -1.278397 -1.317156 8 1 0 1.302488 -2.125869 0.198536 9 6 0 -0.978029 1.206617 0.256657 10 1 0 -0.823711 1.278521 1.317123 11 1 0 -1.302621 2.125830 -0.198702 12 6 0 -1.412367 0.000015 -0.277931 13 1 0 -1.804823 0.000015 -1.279666 14 6 0 -0.978044 -1.206507 0.256705 15 1 0 -0.823610 -1.278336 1.317155 16 1 0 -1.302664 -2.125768 -0.198534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886791 4.0301209 2.4696871 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 231.7017635031 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) = -231.619320988 A.U. after 12 cycles Convg = 0.7542D-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 -0.000083295 0.000275292 -0.000160746 2 1 -0.000036891 -0.000010372 0.000129834 3 1 -0.000075040 -0.000027971 -0.000039782 4 6 0.000124528 -0.000046275 0.000072272 5 1 -0.000040856 0.000002711 -0.000002017 6 6 -0.000089394 -0.000229603 -0.000141037 7 1 -0.000028652 0.000010197 0.000134780 8 1 -0.000071133 0.000027108 -0.000040303 9 6 0.000083376 0.000274282 0.000161734 10 1 0.000036886 -0.000010617 -0.000129881 11 1 0.000074631 -0.000027598 0.000039007 12 6 -0.000124534 -0.000047189 -0.000071978 13 1 0.000040827 0.000002580 0.000002037 14 6 0.000089290 -0.000230074 0.000139738 15 1 0.000028756 0.000009984 -0.000134676 16 1 0.000071503 0.000027545 0.000041017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275292 RMS 0.000105349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192922 RMS 0.000074545 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 --- -0.04100 0.00901 0.01611 0.01726 0.01743 Eigenvalues --- 0.02043 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02549 0.02560 0.02772 0.02839 0.03168 Eigenvalues --- 0.05368 0.09751 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19020 0.32295 0.32499 Eigenvalues --- 0.32920 0.33140 0.33630 0.34670 0.35681 Eigenvalues --- 0.36483 0.36485 0.37597 0.43866 0.45359 Eigenvalues --- 0.45418 0.459011000.000001000.000001000.00000 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: R4 R20 R25 R22 R6 1 0.37785 -0.37711 -0.21984 -0.21975 0.21972 R10 D4 D12 D14 D6 1 0.21962 -0.15986 -0.15981 -0.15930 -0.15925 RFO step: Lambda0=1.702727521D-09 Lambda=-3.27916026D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116695 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R2 2.03325 0.00005 0.00000 0.00014 0.00014 2.03338 R3 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R4 3.82175 0.00000 0.00000 -0.00311 -0.00311 3.81864 R5 4.52295 0.00001 0.00000 -0.00180 -0.00180 4.52116 R6 4.64821 -0.00006 0.00000 -0.00488 -0.00488 4.64333 R7 5.06031 0.00001 0.00000 -0.00146 -0.00146 5.05886 R8 4.52295 0.00001 0.00000 -0.00179 -0.00179 4.52116 R9 5.24883 -0.00006 0.00000 -0.00084 -0.00084 5.24799 R10 4.64822 -0.00006 0.00000 -0.00491 -0.00491 4.64332 R11 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R12 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R13 5.06030 0.00001 0.00000 -0.00144 -0.00144 5.05887 R14 5.24882 -0.00006 0.00000 -0.00082 -0.00082 5.24800 R15 5.06007 0.00002 0.00000 -0.00133 -0.00133 5.05874 R16 5.24836 -0.00005 0.00000 -0.00065 -0.00065 5.24771 R17 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R18 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R19 5.06006 0.00002 0.00000 -0.00131 -0.00131 5.05875 R20 3.82150 0.00000 0.00000 -0.00294 -0.00294 3.81855 R21 4.52264 0.00002 0.00000 -0.00164 -0.00164 4.52101 R22 4.64791 -0.00006 0.00000 -0.00472 -0.00472 4.64319 R23 5.24836 -0.00005 0.00000 -0.00064 -0.00064 5.24772 R24 4.52265 0.00002 0.00000 -0.00164 -0.00164 4.52100 R25 4.64789 -0.00006 0.00000 -0.00470 -0.00470 4.64320 R26 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R27 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R28 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R29 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R30 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R31 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R32 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 A1 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A2 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A3 2.07693 0.00000 0.00000 0.00010 0.00010 2.07703 A4 2.06269 0.00007 0.00000 0.00017 0.00017 2.06286 A5 2.10412 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A6 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A7 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A8 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A9 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 A10 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A11 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A12 2.07693 0.00000 0.00000 0.00010 0.00010 2.07703 A13 2.06269 0.00007 0.00000 0.00017 0.00017 2.06286 A14 2.10412 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A15 2.06274 0.00006 0.00000 0.00014 0.00014 2.06289 A16 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A17 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A18 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 D1 2.87048 0.00003 0.00000 0.00078 0.00078 2.87126 D2 -0.62322 -0.00007 0.00000 -0.00183 -0.00183 -0.62505 D3 0.31471 0.00001 0.00000 0.00067 0.00067 0.31539 D4 3.10420 -0.00009 0.00000 -0.00194 -0.00194 3.10227 D5 0.62310 0.00007 0.00000 0.00185 0.00185 0.62495 D6 -3.10426 0.00008 0.00000 0.00196 0.00196 -3.10230 D7 -2.87061 -0.00003 0.00000 -0.00075 -0.00075 -2.87136 D8 -0.31478 -0.00002 0.00000 -0.00064 -0.00064 -0.31542 D9 2.87047 0.00003 0.00000 0.00078 0.00078 2.87126 D10 -0.62322 -0.00007 0.00000 -0.00182 -0.00182 -0.62504 D11 0.31471 0.00001 0.00000 0.00068 0.00068 0.31539 D12 3.10420 -0.00009 0.00000 -0.00193 -0.00192 3.10227 D13 0.62310 0.00007 0.00000 0.00185 0.00185 0.62495 D14 -3.10427 0.00008 0.00000 0.00197 0.00197 -3.10230 D15 -2.87061 -0.00003 0.00000 -0.00075 -0.00075 -2.87136 D16 -0.31479 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003991 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-1.638342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981948 -1.206534 0.235574 2 1 0 0.850684 -1.278346 1.299361 3 1 0 1.295003 -2.126305 -0.226852 4 6 0 1.406314 -0.000643 -0.308214 5 1 0 1.776144 -0.000816 -1.318506 6 6 0 0.983066 1.205597 0.235592 7 1 0 0.851778 1.277487 1.299369 8 1 0 1.296973 2.125106 -0.226774 9 6 0 -0.983102 -1.205607 -0.235557 10 1 0 -0.851904 -1.277558 -1.299343 11 1 0 -1.297036 -2.125070 0.226881 12 6 0 -1.406317 0.000697 0.308214 13 1 0 -1.776147 0.000891 1.318506 14 6 0 -0.981918 1.206525 -0.235610 15 1 0 -0.850563 1.278275 -1.299388 16 1 0 -1.294946 2.126341 0.226744 --------------------------------------------------------------------- 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 1.389232 2.127334 2.130128 0.000000 5 H 2.121242 3.056434 2.437397 1.075855 0.000000 6 C 2.412131 2.705384 3.378272 1.389201 2.121232 7 H 2.705359 2.555834 3.756540 2.127311 3.056433 8 H 3.378289 3.756561 4.251411 2.130117 2.437423 9 C 2.020739 2.392496 2.457137 2.677037 3.199647 10 H 2.392494 3.106778 2.545548 2.777121 2.921828 11 H 2.457143 2.545556 2.631452 3.479601 4.042909 12 C 2.677031 2.777117 3.479592 2.879389 3.574113 13 H 3.199642 2.921824 4.042902 3.574113 4.424094 14 C 3.146687 3.448065 4.036359 2.676972 3.199570 15 H 3.447968 4.022941 4.164727 2.776968 2.921649 16 H 4.036382 4.164868 4.999857 3.479518 4.042795 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076019 1.801602 0.000000 9 C 3.146697 3.447976 4.036393 0.000000 10 H 3.448072 4.022945 4.164878 1.074258 0.000000 11 H 4.036371 4.164736 4.999869 1.076019 1.801604 12 C 2.676978 2.776971 3.479526 1.389232 2.127334 13 H 3.199575 2.921652 4.042802 2.121242 3.056434 14 C 2.020692 2.392412 2.457075 2.412132 2.705383 15 H 2.392413 3.106686 2.545493 2.705361 2.555834 16 H 2.457069 2.545486 2.631297 3.378290 3.756562 11 12 13 14 15 11 H 0.000000 12 C 2.130128 0.000000 13 H 2.437397 1.075855 0.000000 14 C 3.378272 1.389201 2.121232 0.000000 15 H 3.756541 2.127311 3.056433 1.074256 0.000000 16 H 4.251412 2.130118 2.437424 1.076020 1.801602 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 -0.977134 1.206121 0.256783 2 1 0 -0.822900 1.277995 1.317479 3 1 0 -1.300519 2.125755 -0.198754 4 6 0 -1.412659 0.000046 -0.277695 5 1 0 -1.804276 0.000055 -1.279743 6 6 0 -0.977222 -1.206010 0.256817 7 1 0 -0.822902 -1.277838 1.317501 8 1 0 -1.300673 -2.125657 -0.198648 9 6 0 0.977256 1.206030 -0.256782 10 1 0 0.823027 1.277919 -1.317478 11 1 0 1.300736 2.125630 0.198754 12 6 0 1.412659 -0.000091 0.277695 13 1 0 1.804276 -0.000121 1.279743 14 6 0 0.977101 -1.206102 -0.256817 15 1 0 0.822775 -1.277916 -1.317503 16 1 0 1.300457 -2.125782 0.198647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911938 4.0329244 2.4715650 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 231.7570630117 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) = -231.619322391 A.U. after 12 cycles Convg = 0.7141D-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 -0.000018558 -0.000068350 -0.000028976 2 1 0.000003552 -0.000000320 -0.000018261 3 1 0.000007078 0.000011160 0.000030998 4 6 -0.000054244 -0.000020839 -0.000001995 5 1 0.000004290 0.000001434 0.000007567 6 6 -0.000016335 0.000087191 -0.000017431 7 1 0.000008469 0.000000695 -0.000016272 8 1 0.000007998 -0.000012011 0.000030249 9 6 0.000018774 -0.000066768 0.000028922 10 1 -0.000003641 -0.000000389 0.000018145 11 1 -0.000006694 0.000010788 -0.000030727 12 6 0.000054146 -0.000020783 0.000001898 13 1 -0.000004269 0.000001468 -0.000007583 14 6 0.000016206 0.000088530 0.000017534 15 1 -0.000008408 0.000000588 0.000016411 16 1 -0.000008363 -0.000012393 -0.000030480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088530 RMS 0.000029180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061517 RMS 0.000022837 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 --- -0.04099 0.00530 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02096 0.02112 0.02206 0.02464 Eigenvalues --- 0.02558 0.02583 0.02773 0.02838 0.03424 Eigenvalues --- 0.05365 0.09743 0.13090 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19254 0.32303 0.32502 Eigenvalues --- 0.32924 0.33135 0.33773 0.34671 0.35680 Eigenvalues --- 0.36483 0.36485 0.37595 0.43874 0.45354 Eigenvalues --- 0.45664 0.458901000.000001000.000001000.00000 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: R4 R20 R25 R22 R6 1 0.37779 -0.37725 -0.22035 -0.22027 0.21915 R10 D4 D12 D14 D6 1 0.21905 -0.16027 -0.16022 -0.15884 -0.15879 RFO step: Lambda0=4.225489403D-11 Lambda=-2.70244356D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026285 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 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R4 3.81864 -0.00002 0.00000 -0.00147 -0.00147 3.81717 R5 4.52116 -0.00001 0.00000 -0.00108 -0.00108 4.52008 R6 4.64333 0.00000 0.00000 -0.00060 -0.00060 4.64273 R7 5.05886 -0.00002 0.00000 -0.00108 -0.00108 5.05778 R8 4.52116 -0.00001 0.00000 -0.00108 -0.00108 4.52008 R9 5.24799 0.00001 0.00000 -0.00078 -0.00078 5.24721 R10 4.64332 0.00001 0.00000 -0.00058 -0.00058 4.64274 R11 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R12 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R13 5.05887 -0.00002 0.00000 -0.00111 -0.00111 5.05776 R14 5.24800 0.00001 0.00000 -0.00080 -0.00080 5.24720 R15 5.05874 -0.00001 0.00000 -0.00103 -0.00103 5.05772 R16 5.24771 0.00001 0.00000 -0.00061 -0.00061 5.24710 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R19 5.05875 -0.00001 0.00000 -0.00105 -0.00105 5.05770 R20 3.81855 -0.00002 0.00000 -0.00144 -0.00144 3.81711 R21 4.52101 -0.00001 0.00000 -0.00099 -0.00099 4.52002 R22 4.64319 0.00001 0.00000 -0.00051 -0.00051 4.64268 R23 5.24772 0.00001 0.00000 -0.00063 -0.00063 5.24709 R24 4.52100 -0.00001 0.00000 -0.00098 -0.00098 4.52002 R25 4.64320 0.00000 0.00000 -0.00053 -0.00053 4.64267 R26 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R27 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R28 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 A1 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A2 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A3 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A4 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A5 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A6 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A8 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A9 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A11 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A12 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A13 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A14 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A15 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 2.87126 -0.00001 0.00000 -0.00046 -0.00046 2.87080 D2 -0.62505 0.00001 0.00000 -0.00031 -0.00031 -0.62535 D3 0.31539 0.00000 0.00000 0.00031 0.00031 0.31570 D4 3.10227 0.00003 0.00000 0.00047 0.00047 3.10273 D5 0.62495 -0.00002 0.00000 0.00038 0.00038 0.62533 D6 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D7 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D8 -0.31542 0.00000 0.00000 -0.00030 -0.00030 -0.31573 D9 2.87126 -0.00001 0.00000 -0.00046 -0.00046 2.87080 D10 -0.62504 0.00001 0.00000 -0.00031 -0.00031 -0.62536 D11 0.31539 0.00000 0.00000 0.00031 0.00031 0.31570 D12 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D13 0.62495 -0.00002 0.00000 0.00037 0.00037 0.62532 D14 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D15 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D16 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.350865D-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(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3925 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,12) 2.677 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3925 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,14) 2.677 -DE/DX = 0.0 ! ! R16 R(4,15) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,12) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,12) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -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 = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8793 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0052 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4916 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.88 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.827 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8793 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0052 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.193 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4916 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1947 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.88 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0068 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5109 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8125 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0704 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.747 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8069 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7486 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5168 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0724 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.511 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8123 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0705 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7471 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.807 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7485 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5167 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981948 -1.206534 0.235574 2 1 0 0.850684 -1.278346 1.299361 3 1 0 1.295003 -2.126305 -0.226852 4 6 0 1.406314 -0.000643 -0.308214 5 1 0 1.776144 -0.000816 -1.318506 6 6 0 0.983066 1.205597 0.235592 7 1 0 0.851778 1.277487 1.299369 8 1 0 1.296973 2.125106 -0.226774 9 6 0 -0.983102 -1.205607 -0.235557 10 1 0 -0.851904 -1.277558 -1.299343 11 1 0 -1.297036 -2.125070 0.226881 12 6 0 -1.406317 0.000697 0.308214 13 1 0 -1.776147 0.000891 1.318506 14 6 0 -0.981918 1.206525 -0.235610 15 1 0 -0.850563 1.278275 -1.299388 16 1 0 -1.294946 2.126341 0.226744 --------------------------------------------------------------------- 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 1.389232 2.127334 2.130128 0.000000 5 H 2.121242 3.056434 2.437397 1.075855 0.000000 6 C 2.412131 2.705384 3.378272 1.389201 2.121232 7 H 2.705359 2.555834 3.756540 2.127311 3.056433 8 H 3.378289 3.756561 4.251411 2.130117 2.437423 9 C 2.020739 2.392496 2.457137 2.677037 3.199647 10 H 2.392494 3.106778 2.545548 2.777121 2.921828 11 H 2.457143 2.545556 2.631452 3.479601 4.042909 12 C 2.677031 2.777117 3.479592 2.879389 3.574113 13 H 3.199642 2.921824 4.042902 3.574113 4.424094 14 C 3.146687 3.448065 4.036359 2.676972 3.199570 15 H 3.447968 4.022941 4.164727 2.776968 2.921649 16 H 4.036382 4.164868 4.999857 3.479518 4.042795 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076019 1.801602 0.000000 9 C 3.146697 3.447976 4.036393 0.000000 10 H 3.448072 4.022945 4.164878 1.074258 0.000000 11 H 4.036371 4.164736 4.999869 1.076019 1.801604 12 C 2.676978 2.776971 3.479526 1.389232 2.127334 13 H 3.199575 2.921652 4.042802 2.121242 3.056434 14 C 2.020692 2.392412 2.457075 2.412132 2.705383 15 H 2.392413 3.106686 2.545493 2.705361 2.555834 16 H 2.457069 2.545486 2.631297 3.378290 3.756562 11 12 13 14 15 11 H 0.000000 12 C 2.130128 0.000000 13 H 2.437397 1.075855 0.000000 14 C 3.378272 1.389201 2.121232 0.000000 15 H 3.756541 2.127311 3.056433 1.074256 0.000000 16 H 4.251412 2.130118 2.437424 1.076020 1.801602 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 -0.977134 1.206121 0.256783 2 1 0 -0.822900 1.277995 1.317479 3 1 0 -1.300519 2.125755 -0.198754 4 6 0 -1.412659 0.000046 -0.277695 5 1 0 -1.804276 0.000055 -1.279743 6 6 0 -0.977222 -1.206010 0.256817 7 1 0 -0.822902 -1.277838 1.317501 8 1 0 -1.300673 -2.125657 -0.198648 9 6 0 0.977256 1.206030 -0.256782 10 1 0 0.823027 1.277919 -1.317478 11 1 0 1.300736 2.125630 0.198754 12 6 0 1.412659 -0.000091 0.277695 13 1 0 1.804276 -0.000121 1.279743 14 6 0 0.977101 -1.206102 -0.256817 15 1 0 0.822775 -1.277916 -1.317503 16 1 0 1.300457 -2.125782 0.198647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911938 4.0329244 2.4715650 ********************************************************************** 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 5.373067 0.397084 0.387643 0.438440 -0.042371 -0.112913 2 H 0.397084 0.474367 -0.024066 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024066 0.471785 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049729 -0.044494 5.303675 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112913 0.000555 0.003388 0.438441 -0.042372 5.373121 7 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397088 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C 0.093353 -0.020982 -0.010559 -0.055757 0.000217 -0.018473 10 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 11 H -0.010559 -0.000562 -0.000292 0.001082 -0.000016 0.000187 12 C -0.055758 -0.006379 0.001082 -0.052594 0.000010 -0.055768 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018474 0.000461 0.000187 -0.055769 0.000216 0.093325 15 H 0.000461 -0.000005 -0.000011 -0.006382 0.000398 -0.020988 16 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010561 7 8 9 10 11 12 1 C 0.000555 0.003388 0.093353 -0.020983 -0.010559 -0.055758 2 H 0.001855 -0.000042 -0.020982 0.000958 -0.000562 -0.006379 3 H -0.000042 -0.000062 -0.010559 -0.000563 -0.000292 0.001082 4 C -0.049729 -0.044493 -0.055757 -0.006379 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397088 0.387645 -0.018473 0.000461 0.000187 -0.055768 7 H 0.474363 -0.024064 0.000461 -0.000005 -0.000011 -0.006381 8 H -0.024064 0.471777 0.000187 -0.000011 0.000000 0.001082 9 C 0.000461 0.000187 5.373066 0.397084 0.387643 0.438439 10 H -0.000005 -0.000011 0.397084 0.474367 -0.024066 -0.049729 11 H -0.000011 0.000000 0.387643 -0.024066 0.471784 -0.044494 12 C -0.006381 0.001082 0.438439 -0.049729 -0.044494 5.303675 13 H 0.000398 -0.000016 -0.042371 0.002274 -0.002378 0.407697 14 C -0.020988 -0.010561 -0.112913 0.000555 0.003388 0.438442 15 H 0.000958 -0.000563 0.000555 0.001855 -0.000042 -0.049729 16 H -0.000563 -0.000292 0.003388 -0.000042 -0.000062 -0.044493 13 14 15 16 1 C 0.000217 -0.018474 0.000461 0.000187 2 H 0.000397 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055769 -0.006382 0.001082 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 0.093325 -0.020988 -0.010561 7 H 0.000398 -0.020988 0.000958 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000292 9 C -0.042371 -0.112913 0.000555 0.003388 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003388 -0.000042 -0.000062 12 C 0.407697 0.438442 -0.049729 -0.044493 13 H 0.468710 -0.042372 0.002274 -0.002378 14 C -0.042372 5.373121 0.397088 0.387645 15 H 0.002274 0.397088 0.474363 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471777 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.223825 3 H 0.218397 4 C -0.225101 5 H 0.207336 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.433339 10 H 0.223825 11 H 0.218397 12 C -0.225101 13 H 0.207336 14 C -0.433352 15 H 0.223831 16 H 0.218402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017765 6 C 0.008882 9 C 0.008883 12 C -0.017764 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0005 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0005 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1905 ZZZZ= -86.4996 XXXY= 0.0032 XXXZ= 13.2387 YYYX= 0.0011 YYYZ= -0.0006 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= -0.0002 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570630117D+02 E-N=-1.001854916915D+03 KE= 2.312267143020D+02 1|1|UNPC-CH-LAPTOP-25|FTS|RHF|3-21G|C6H10|YPL07|22-Mar-2010|0||# opt=( ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Transition_s tate_chair_Redundant_derivative_noeigen_opt&freq||0,1|C,0.9819483381,- 1.206534449,0.2355739091|H,0.8506841618,-1.278346256,1.2993612092|H,1. 2950027499,-2.1263045286,-0.2268519014|C,1.406314186,-0.0006430801,-0. 3082144767|H,1.7761444851,-0.0008164073,-1.3185061813|C,0.9830664176,1 .2055967747,0.2355917759|H,0.8517776699,1.2774872463,1.2993685293|H,1. 2969731452,2.1251064922,-0.2267741543|C,-0.9831020037,-1.2056069672,-0 .235556641|H,-0.8519043422,-1.2775583901,-1.2993425717|H,-1.2970360791 ,-2.1250704037,0.2268814613|C,-1.4063166609,0.00069711,0.3082142017|H, -1.7761471196,0.00089109,1.3185058713|C,-0.9819183594,1.2065245176,-0. 235609818|H,-0.85056293,1.2782754589,-1.2993879358|H,-1.2949456586,2.1 263407923,0.2267437225||Version=IA32W-G09RevA.02|State=1-A|HF=-231.619 3224|RMSD=7.141e-009|RMSF=2.918e-005|Dipole=-0.0000004,0.000032,0.|Qua drupole=-4.0865431,2.469549,1.6169941,0.0031388,-1.3840541,0.0006589|P G=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 22 16:03:26 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------------------------------------------------ Transition_state_chair_Redundant_derivative_noeigen_opt&freq ------------------------------------------------------------ Redundant internal coordinates taken from checkpoint file: D:\ypl07M3\tutorial\transition state\Transition_state_chair_Redundant_derivative_noeigen_opt&freq.chk Charge = 0 Multiplicity = 1 C,0,0.9819483381,-1.206534449,0.2355739091 H,0,0.8506841618,-1.278346256,1.2993612092 H,0,1.2950027499,-2.1263045286,-0.2268519014 C,0,1.406314186,-0.0006430801,-0.3082144767 H,0,1.7761444851,-0.0008164073,-1.3185061813 C,0,0.9830664176,1.2055967747,0.2355917759 H,0,0.8517776699,1.2774872463,1.2993685293 H,0,1.2969731452,2.1251064922,-0.2267741543 C,0,-0.9831020037,-1.2056069672,-0.235556641 H,0,-0.8519043422,-1.2775583901,-1.2993425717 H,0,-1.2970360791,-2.1250704037,0.2268814613 C,0,-1.4063166609,0.00069711,0.3082142017 H,0,-1.7761471196,0.00089109,1.3185058713 C,0,-0.9819183594,1.2065245176,-0.235609818 H,0,-0.85056293,1.2782754589,-1.2993879358 H,0,-1.2949456586,2.1263407923,0.2267437225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3925 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.677 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3925 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.677 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.777 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.777 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.827 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8793 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0052 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.193 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4916 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1947 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.88 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0068 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.827 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8793 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0052 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.193 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.4916 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1947 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.88 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0068 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5109 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8125 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0704 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.747 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8069 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7486 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.5168 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.0724 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.511 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -35.8123 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 18.0705 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.7471 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 35.807 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -177.7485 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.5167 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.0722 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981948 -1.206534 0.235574 2 1 0 0.850684 -1.278346 1.299361 3 1 0 1.295003 -2.126305 -0.226852 4 6 0 1.406314 -0.000643 -0.308214 5 1 0 1.776144 -0.000816 -1.318506 6 6 0 0.983066 1.205597 0.235592 7 1 0 0.851778 1.277487 1.299369 8 1 0 1.296973 2.125106 -0.226774 9 6 0 -0.983102 -1.205607 -0.235557 10 1 0 -0.851904 -1.277558 -1.299343 11 1 0 -1.297036 -2.125070 0.226881 12 6 0 -1.406317 0.000697 0.308214 13 1 0 -1.776147 0.000891 1.318506 14 6 0 -0.981918 1.206525 -0.235610 15 1 0 -0.850563 1.278275 -1.299388 16 1 0 -1.294946 2.126341 0.226744 --------------------------------------------------------------------- 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 1.389232 2.127334 2.130128 0.000000 5 H 2.121242 3.056434 2.437397 1.075855 0.000000 6 C 2.412131 2.705384 3.378272 1.389201 2.121232 7 H 2.705359 2.555834 3.756540 2.127311 3.056433 8 H 3.378289 3.756561 4.251411 2.130117 2.437423 9 C 2.020739 2.392496 2.457137 2.677037 3.199647 10 H 2.392494 3.106778 2.545548 2.777121 2.921828 11 H 2.457143 2.545556 2.631452 3.479601 4.042909 12 C 2.677031 2.777117 3.479592 2.879389 3.574113 13 H 3.199642 2.921824 4.042902 3.574113 4.424094 14 C 3.146687 3.448065 4.036359 2.676972 3.199570 15 H 3.447968 4.022941 4.164727 2.776968 2.921649 16 H 4.036382 4.164868 4.999857 3.479518 4.042795 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076019 1.801602 0.000000 9 C 3.146697 3.447976 4.036393 0.000000 10 H 3.448072 4.022945 4.164878 1.074258 0.000000 11 H 4.036371 4.164736 4.999869 1.076019 1.801604 12 C 2.676978 2.776971 3.479526 1.389232 2.127334 13 H 3.199575 2.921652 4.042802 2.121242 3.056434 14 C 2.020692 2.392412 2.457075 2.412132 2.705383 15 H 2.392413 3.106686 2.545493 2.705361 2.555834 16 H 2.457069 2.545486 2.631297 3.378290 3.756562 11 12 13 14 15 11 H 0.000000 12 C 2.130128 0.000000 13 H 2.437397 1.075855 0.000000 14 C 3.378272 1.389201 2.121232 0.000000 15 H 3.756541 2.127311 3.056433 1.074256 0.000000 16 H 4.251412 2.130118 2.437424 1.076020 1.801602 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 -0.977134 1.206121 0.256783 2 1 0 -0.822900 1.277995 1.317479 3 1 0 -1.300519 2.125755 -0.198754 4 6 0 -1.412659 0.000046 -0.277695 5 1 0 -1.804276 0.000055 -1.279743 6 6 0 -0.977222 -1.206010 0.256817 7 1 0 -0.822902 -1.277838 1.317501 8 1 0 -1.300673 -2.125657 -0.198648 9 6 0 0.977256 1.206030 -0.256782 10 1 0 0.823027 1.277919 -1.317478 11 1 0 1.300736 2.125630 0.198754 12 6 0 1.412659 -0.000091 0.277695 13 1 0 1.804276 -0.000121 1.279743 14 6 0 0.977101 -1.206102 -0.256817 15 1 0 0.822775 -1.277916 -1.317503 16 1 0 1.300457 -2.125782 0.198647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911938 4.0329244 2.4715650 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 231.7570630117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\ypl07M3\tutorial\transition sta te\Transition_state_chair_Redundant_derivative_noeigen_opt&freq.chk 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) = -231.619322391 A.U. after 1 cycles Convg = 0.1195D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-12 6.81D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-13 1.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.66D-14 3.57D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -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 5.373067 0.397084 0.387643 0.438440 -0.042371 -0.112913 2 H 0.397084 0.474367 -0.024066 -0.049729 0.002274 0.000555 3 H 0.387643 -0.024066 0.471785 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049729 -0.044494 5.303675 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112913 0.000555 0.003388 0.438441 -0.042372 5.373121 7 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397088 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C 0.093353 -0.020982 -0.010559 -0.055757 0.000217 -0.018473 10 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 11 H -0.010559 -0.000562 -0.000292 0.001082 -0.000016 0.000187 12 C -0.055758 -0.006379 0.001082 -0.052594 0.000010 -0.055768 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018474 0.000461 0.000187 -0.055769 0.000216 0.093325 15 H 0.000461 -0.000005 -0.000011 -0.006382 0.000398 -0.020988 16 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010561 7 8 9 10 11 12 1 C 0.000555 0.003388 0.093353 -0.020983 -0.010559 -0.055758 2 H 0.001855 -0.000042 -0.020982 0.000958 -0.000562 -0.006379 3 H -0.000042 -0.000062 -0.010559 -0.000563 -0.000292 0.001082 4 C -0.049729 -0.044493 -0.055757 -0.006379 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397088 0.387645 -0.018473 0.000461 0.000187 -0.055768 7 H 0.474363 -0.024064 0.000461 -0.000005 -0.000011 -0.006381 8 H -0.024064 0.471777 0.000187 -0.000011 0.000000 0.001082 9 C 0.000461 0.000187 5.373067 0.397084 0.387643 0.438439 10 H -0.000005 -0.000011 0.397084 0.474367 -0.024066 -0.049729 11 H -0.000011 0.000000 0.387643 -0.024066 0.471784 -0.044494 12 C -0.006381 0.001082 0.438439 -0.049729 -0.044494 5.303675 13 H 0.000398 -0.000016 -0.042371 0.002274 -0.002378 0.407697 14 C -0.020988 -0.010561 -0.112913 0.000555 0.003388 0.438442 15 H 0.000958 -0.000563 0.000555 0.001855 -0.000042 -0.049729 16 H -0.000563 -0.000292 0.003388 -0.000042 -0.000062 -0.044493 13 14 15 16 1 C 0.000217 -0.018474 0.000461 0.000187 2 H 0.000397 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055769 -0.006382 0.001082 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 0.093325 -0.020988 -0.010561 7 H 0.000398 -0.020988 0.000958 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000292 9 C -0.042371 -0.112913 0.000555 0.003388 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003388 -0.000042 -0.000062 12 C 0.407697 0.438442 -0.049729 -0.044493 13 H 0.468710 -0.042372 0.002274 -0.002378 14 C -0.042372 5.373121 0.397088 0.387645 15 H 0.002274 0.397088 0.474363 -0.024064 16 H -0.002378 0.387645 -0.024064 0.471777 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.223825 3 H 0.218397 4 C -0.225101 5 H 0.207336 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.433339 10 H 0.223825 11 H 0.218397 12 C -0.225101 13 H 0.207336 14 C -0.433352 15 H 0.223831 16 H 0.218402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017765 6 C 0.008882 9 C 0.008883 12 C -0.017764 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084155 2 H -0.009693 3 H 0.017968 4 C -0.212337 5 H 0.027470 6 C 0.084148 7 H -0.009687 8 H 0.017977 9 C 0.084158 10 H -0.009692 11 H 0.017968 12 C -0.212337 13 H 0.027470 14 C 0.084144 15 H -0.009687 16 H 0.017977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092430 2 H 0.000000 3 H 0.000000 4 C -0.184867 5 H 0.000000 6 C 0.092437 7 H 0.000000 8 H 0.000000 9 C 0.092433 10 H 0.000000 11 H 0.000000 12 C -0.184867 13 H 0.000000 14 C 0.092433 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0005 XZ= 2.0259 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0005 XZ= 2.0259 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1905 ZZZZ= -86.4996 XXXY= 0.0032 XXXZ= 13.2387 YYYX= 0.0011 YYYZ= -0.0006 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4996 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= -0.0002 YYXZ= 4.0288 ZZXY= 0.0001 N-N= 2.317570630117D+02 E-N=-1.001854916871D+03 KE= 2.312267143004D+02 Exact polarizability: 64.161 0.000 70.941 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7589 -4.0589 -2.8238 -0.0009 -0.0008 -0.0008 Low frequencies --- 5.8289 209.5287 395.8796 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398026 2.5556299 0.4524111 Diagonal vibrational hyperpolarizability: 0.0000593 0.0059967 0.0000112 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7589 209.5287 395.8796 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8464 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9384 Depolar (P) -- 0.2256 0.7420 0.3828 Depolar (U) -- 0.3682 0.8519 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1684 422.1411 497.2021 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2312 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1349 574.6890 876.2677 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5902 Raman Activ -- 0.0000 36.1901 0.0000 Depolar (P) -- 0.7500 0.7495 0.7434 Depolar (U) -- 0.8571 0.8568 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 10 11 12 A A A Frequencies -- 876.7713 905.3099 909.7463 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1384 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5187 0.7500 Depolar (U) -- 0.8386 0.6831 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1941 1087.3475 1097.2644 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5004 0.0000 38.4792 Raman Activ -- 0.0000 36.3423 0.0000 Depolar (P) -- 0.2172 0.1283 0.7500 Depolar (U) -- 0.3568 0.2275 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 11 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5121 1135.4938 1137.3094 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2562 2.7710 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1019 Depolar (U) -- 0.8571 0.8571 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1165.0235 1221.9497 1247.3386 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9488 12.5536 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1051 1367.9019 1391.6121 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2079 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8774 Depolar (P) -- 0.7500 0.3226 0.2105 Depolar (U) -- 0.8571 0.4878 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9081 1414.4684 1575.2740 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9144 Raman Activ -- 26.1142 0.0017 0.0000 Depolar (P) -- 0.7500 0.7500 0.1805 Depolar (U) -- 0.8571 0.8571 0.3057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9764 1677.7410 1679.4861 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5100 Raman Activ -- 18.3178 0.0003 0.0000 Depolar (P) -- 0.7500 0.7496 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7304 1732.1126 3298.9786 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9868 Raman Activ -- 18.7556 3.3456 0.0009 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 3 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 6 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 8 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.4449 3303.8066 3305.8158 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0003 0.0001 42.1994 Raman Activ -- 48.7038 150.1118 0.0002 Depolar (P) -- 0.7500 0.2654 0.5293 Depolar (U) -- 0.8571 0.4195 0.6922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 3 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 11 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8163 3319.3767 3372.3024 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5552 0.0000 6.2268 Raman Activ -- 0.0000 319.1405 0.0000 Depolar (P) -- 0.6090 0.1424 0.5153 Depolar (U) -- 0.7570 0.2493 0.6801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9438 3378.2946 3382.8262 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3178 Raman Activ -- 124.6625 93.1538 0.0000 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 3 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 8 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 11 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.10 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08756 447.50187 730.20180 X 0.99990 0.00003 0.01382 Y -0.00003 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03292 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77158 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.37 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.33 4772.15 4775.84 4851.98 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814384D-57 -57.089171 -131.452673 Total V=0 0.129360D+14 13.111800 30.191035 Vib (Bot) 0.217181D-69 -69.663178 -160.405395 Vib (Bot) 1 0.948098D+00 -0.023147 -0.053297 Vib (Bot) 2 0.451582D+00 -0.345263 -0.794997 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869490 Vib (Bot) 4 0.415268D+00 -0.381671 -0.878831 Vib (Bot) 5 0.331376D+00 -0.479679 -1.104502 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266565D+00 -0.574197 -1.322138 Vib (V=0) 0.344979D+01 0.537793 1.238314 Vib (V=0) 1 0.157186D+01 0.196415 0.452262 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095166 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108210 11.762088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018560 -0.000068353 -0.000028979 2 1 0.000003551 -0.000000320 -0.000018259 3 1 0.000007081 0.000011159 0.000030999 4 6 -0.000054246 -0.000020834 -0.000001995 5 1 0.000004291 0.000001433 0.000007568 6 6 -0.000016333 0.000087195 -0.000017430 7 1 0.000008469 0.000000695 -0.000016273 8 1 0.000007999 -0.000012015 0.000030251 9 6 0.000018777 -0.000066772 0.000028926 10 1 -0.000003641 -0.000000390 0.000018143 11 1 -0.000006696 0.000010787 -0.000030727 12 6 0.000054147 -0.000020778 0.000001898 13 1 -0.000004270 0.000001467 -0.000007585 14 6 0.000016204 0.000088535 0.000017533 15 1 -0.000008408 0.000000588 0.000016413 16 1 -0.000008365 -0.000012397 -0.000030482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088535 RMS 0.000029181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061517 RMS 0.000022838 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 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: R4 R20 R6 R10 R25 1 0.37805 -0.37804 0.19670 0.19670 -0.19669 R22 D14 D6 D4 D12 1 -0.19668 -0.16623 -0.16623 -0.16622 -0.16622 Angle between quadratic step and forces= 61.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016396 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R2 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R3 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R4 3.81864 -0.00002 0.00000 -0.00058 -0.00058 3.81806 R5 4.52116 -0.00001 0.00000 -0.00046 -0.00046 4.52070 R6 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R7 5.05886 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R8 4.52116 -0.00001 0.00000 -0.00046 -0.00046 4.52070 R9 5.24799 0.00001 0.00000 -0.00046 -0.00046 5.24753 R10 4.64332 0.00001 0.00000 -0.00001 -0.00001 4.64331 R11 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R12 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R13 5.05887 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R14 5.24800 0.00001 0.00000 -0.00047 -0.00047 5.24753 R15 5.05874 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R16 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R19 5.05875 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R20 3.81855 -0.00002 0.00000 -0.00049 -0.00049 3.81806 R21 4.52101 -0.00001 0.00000 -0.00031 -0.00031 4.52070 R22 4.64319 0.00001 0.00000 0.00012 0.00012 4.64331 R23 5.24772 0.00001 0.00000 -0.00019 -0.00019 5.24753 R24 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R25 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R26 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R27 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R28 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R29 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R30 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A2 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A3 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A4 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A5 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A6 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A7 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A8 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A11 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A12 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A13 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A14 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A15 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A16 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A17 2.07706 0.00002 0.00000 0.00001 0.00001 2.07707 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 2.87126 -0.00001 0.00000 -0.00022 -0.00022 2.87103 D2 -0.62505 0.00001 0.00000 0.00001 0.00001 -0.62503 D3 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D4 3.10227 0.00003 0.00000 0.00041 0.00041 3.10268 D5 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D6 -3.10230 -0.00003 0.00000 -0.00038 -0.00038 -3.10268 D7 -2.87136 0.00001 0.00000 0.00033 0.00033 -2.87103 D8 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D9 2.87126 -0.00001 0.00000 -0.00022 -0.00022 2.87103 D10 -0.62504 0.00001 0.00000 0.00001 0.00001 -0.62503 D11 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D12 3.10227 0.00003 0.00000 0.00041 0.00041 3.10268 D13 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D14 -3.10230 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D15 -2.87136 0.00001 0.00000 0.00032 0.00032 -2.87103 D16 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.664160D-08 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(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3925 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,12) 2.677 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3925 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,14) 2.677 -DE/DX = 0.0 ! ! R16 R(4,15) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,12) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,12) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -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 = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R31 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8793 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0052 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4916 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.88 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.827 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8793 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0052 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.193 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4916 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1947 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.88 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0068 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5109 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8125 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0704 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.747 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8069 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7486 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.5168 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0724 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.511 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8123 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0705 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7471 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.807 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7485 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5167 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-25|Freq|RHF|3-21G|C6H10|YPL07|22-Mar-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Transition_s tate_chair_Redundant_derivative_noeigen_opt&freq||0,1|C,0.9819483381,- 1.206534449,0.2355739091|H,0.8506841618,-1.278346256,1.2993612092|H,1. 2950027499,-2.1263045286,-0.2268519014|C,1.406314186,-0.0006430801,-0. 3082144767|H,1.7761444851,-0.0008164073,-1.3185061813|C,0.9830664176,1 .2055967747,0.2355917759|H,0.8517776699,1.2774872463,1.2993685293|H,1. 2969731452,2.1251064922,-0.2267741543|C,-0.9831020037,-1.2056069672,-0 .235556641|H,-0.8519043422,-1.2775583901,-1.2993425717|H,-1.2970360791 ,-2.1250704037,0.2268814613|C,-1.4063166609,0.00069711,0.3082142017|H, -1.7761471196,0.00089109,1.3185058713|C,-0.9819183594,1.2065245176,-0. 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0000429,-0.00000143,-0.00000757,0.00001633,-0.00008720,0.00001743,-0.0 0000847,-0.00000069,0.00001627,-0.00000800,0.00001201,-0.00003025,-0.0 0001878,0.00006677,-0.00002893,0.00000364,0.00000039,-0.00001814,0.000 00670,-0.00001079,0.00003073,-0.00005415,0.00002078,-0.00000190,0.0000 0427,-0.00000147,0.00000758,-0.00001620,-0.00008853,-0.00001753,0.0000 0841,-0.00000059,-0.00001641,0.00000836,0.00001240,0.00003048|||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 22 16:04:05 2010.