Entering Link 1 = C:\G03W\l1.exe PID= 2984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %mem=250MB %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\chair_TS_frozen_coordinate s_bond_forming.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------------------- Cope Rearrangement Tutorial Chair TS bond forming via frozen geometry --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44039 0.00092 -0.30489 H -1.80362 0.00116 -1.31771 C -1.06947 1.20863 0.25365 H -1.35668 2.13008 -0.21805 H -0.89418 1.27541 1.31006 C -1.07123 -1.2073 0.25366 H -0.89655 -1.27463 1.31016 H -1.35923 -2.12828 -0.21839 C 1.44032 -0.00095 0.30478 H 1.80352 -0.00119 1.31764 C 1.06948 -1.20866 -0.25365 H 1.35665 -2.13 0.21822 H 0.89415 -1.27562 -1.31001 C 1.07125 1.20736 -0.25362 H 0.89661 1.27492 -1.3101 H 1.35962 2.12819 0.21857 The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,13) 2.8443 estimate D2E/DX2 ! ! R6 R(1,14) 2.7868 estimate D2E/DX2 ! ! R7 R(1,15) 2.8452 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7865 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.513 estimate D2E/DX2 ! ! R13 R(3,16) 2.5976 estimate D2E/DX2 ! ! R14 R(4,14) 2.5976 estimate D2E/DX2 ! ! R15 R(5,9) 2.8442 estimate D2E/DX2 ! ! R16 R(5,14) 2.5125 estimate D2E/DX2 ! ! R17 R(6,7) 1.073 estimate D2E/DX2 ! ! R18 R(6,8) 1.0742 estimate D2E/DX2 ! ! R19 R(6,9) 2.7867 estimate D2E/DX2 ! ! R20 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,12) 2.5976 estimate D2E/DX2 ! ! R22 R(6,13) 2.5125 estimate D2E/DX2 ! ! R23 R(7,9) 2.845 estimate D2E/DX2 ! ! R24 R(7,11) 2.513 estimate D2E/DX2 ! ! R25 R(8,11) 2.5972 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0742 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 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) 118.1026 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1018 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9702 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0393 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7622 estimate D2E/DX2 ! ! A6 A(4,3,5) 115.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.7722 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0373 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9949 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.0983 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0934 estimate D2E/DX2 ! ! A12 A(11,9,14) 121.9825 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0355 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.7684 estimate D2E/DX2 ! ! A15 A(12,11,13) 115.0009 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.7768 estimate D2E/DX2 ! ! A17 A(9,14,16) 120.0263 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9935 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4192 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6768 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 178.7356 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.0067 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -167.6416 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -14.378 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 28.0419 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -178.6945 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -14.4135 estimate D2E/DX2 ! ! D10 D(10,9,11,13) -167.6798 estimate D2E/DX2 ! ! D11 D(14,9,11,12) -178.7274 estimate D2E/DX2 ! ! D12 D(14,9,11,13) 28.0063 estimate D2E/DX2 ! ! D13 D(10,9,14,15) 167.6392 estimate D2E/DX2 ! ! D14 D(10,9,14,16) 14.3949 estimate D2E/DX2 ! ! D15 D(11,9,14,15) -28.0461 estimate D2E/DX2 ! ! D16 D(11,9,14,16) 178.7096 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 -1.440390 0.000915 -0.304887 2 1 0 -1.803623 0.001162 -1.317715 3 6 0 -1.069470 1.208628 0.253648 4 1 0 -1.356685 2.130076 -0.218052 5 1 0 -0.894182 1.275410 1.310059 6 6 0 -1.071235 -1.207298 0.253659 7 1 0 -0.896549 -1.274628 1.310163 8 1 0 -1.359231 -2.128276 -0.218390 9 6 0 1.440323 -0.000953 0.304782 10 1 0 1.803523 -0.001194 1.317642 11 6 0 1.069477 -1.208656 -0.253647 12 1 0 1.356653 -2.129998 0.218216 13 1 0 0.894155 -1.275620 -1.310014 14 6 0 1.071247 1.207356 -0.253619 15 1 0 0.896608 1.274921 -1.310096 16 1 0 1.359623 2.128186 0.218571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381345 2.113324 0.000000 4 H 2.132575 2.437476 1.074272 0.000000 5 H 2.128551 3.058755 1.072935 1.810936 0.000000 6 C 1.381314 2.113287 2.415927 3.382612 2.703917 7 H 2.128652 3.058784 2.704198 3.760210 2.550039 8 H 2.132492 2.437315 3.382560 4.258353 3.759987 9 C 2.944522 3.627076 2.786533 3.554981 2.844222 10 H 3.627062 4.467282 3.293910 4.109450 2.984525 11 C 2.786596 3.294025 3.267370 4.127306 3.531531 12 H 3.554979 4.109533 4.127197 5.069592 4.225539 13 H 2.844279 2.984667 3.531622 4.225805 4.070711 14 C 2.786835 3.294249 2.199998 2.597600 2.512495 15 H 2.845188 2.985593 2.512997 2.645974 3.173664 16 H 3.555188 4.109809 2.597559 2.751176 2.645414 6 7 8 9 10 6 C 0.000000 7 H 1.072963 0.000000 8 H 1.074231 1.810874 0.000000 9 C 2.786720 2.844998 3.554816 0.000000 10 H 3.294083 2.985311 4.109366 1.076011 0.000000 11 C 2.200002 2.512988 2.597223 1.381273 2.113229 12 H 2.597550 2.645926 2.750755 2.132447 2.437260 13 H 2.512468 3.173633 2.645074 2.128530 3.058707 14 C 3.267738 3.532404 4.127336 1.381318 2.113216 15 H 3.532584 4.072023 4.226391 2.128688 3.058754 16 H 4.127440 4.226231 5.069573 2.132411 2.437060 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.072909 1.810899 0.000000 14 C 2.416013 3.382606 2.704164 0.000000 15 H 2.704464 3.760433 2.550542 1.072944 0.000000 16 H 3.382556 4.258185 3.760203 1.074268 1.810875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440390 0.000915 -0.304887 2 1 0 -1.803623 0.001162 -1.317715 3 6 0 -1.069470 1.208628 0.253648 4 1 0 -1.356685 2.130076 -0.218052 5 1 0 -0.894182 1.275410 1.310059 6 6 0 -1.071235 -1.207298 0.253659 7 1 0 -0.896549 -1.274628 1.310163 8 1 0 -1.359231 -2.128276 -0.218390 9 6 0 1.440323 -0.000953 0.304782 10 1 0 1.803523 -0.001194 1.317642 11 6 0 1.069477 -1.208656 -0.253647 12 1 0 1.356653 -2.129998 0.218216 13 1 0 0.894155 -1.275620 -1.310014 14 6 0 1.071247 1.207356 -0.253619 15 1 0 0.896608 1.274921 -1.310096 16 1 0 1.359623 2.128186 0.218571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617089 3.6638788 2.3300801 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 227.7202470913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185297 A.U. after 11 cycles Convg = 0.3281D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31971 0.32722 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41749 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88083 0.88578 Alpha virt. eigenvalues -- 0.93209 0.98205 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07224 1.08352 1.11643 1.13239 1.18320 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30328 1.31630 1.33879 Alpha virt. eigenvalues -- 1.34738 1.38111 1.40392 1.41090 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51039 1.60783 1.64797 1.65630 Alpha virt. eigenvalues -- 1.75795 1.86356 1.97260 2.23372 2.26206 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272768 0.405888 0.441276 -0.046095 -0.051675 0.441326 2 H 0.405888 0.464205 -0.040894 -0.002138 0.002195 -0.040898 3 C 0.441276 -0.040894 5.304089 0.389704 0.397101 -0.106026 4 H -0.046095 -0.002138 0.389704 0.470940 -0.023618 0.003064 5 H -0.051675 0.002195 0.397101 -0.023618 0.469734 0.000590 6 C 0.441326 -0.040898 -0.106026 0.003064 0.000590 5.304127 7 H -0.051650 0.002194 0.000585 -0.000016 0.001813 0.397097 8 H -0.046109 -0.002139 0.003065 -0.000058 -0.000016 0.389702 9 C -0.038472 0.000026 -0.036309 0.000512 -0.003746 -0.036280 10 H 0.000026 0.000003 0.000133 -0.000007 0.000266 0.000131 11 C -0.036305 0.000133 -0.016860 0.000124 0.000323 0.096373 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006577 13 H -0.003745 0.000265 0.000323 -0.000005 0.000002 -0.011862 14 C -0.036273 0.000130 0.096443 -0.006581 -0.011864 -0.016855 15 H -0.003739 0.000265 -0.011841 -0.000245 0.000523 0.000321 16 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051650 -0.046109 -0.038472 0.000026 -0.036305 0.000512 2 H 0.002194 -0.002139 0.000026 0.000003 0.000133 -0.000007 3 C 0.000585 0.003065 -0.036309 0.000133 -0.016860 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001813 -0.000016 -0.003746 0.000266 0.000323 -0.000005 6 C 0.397097 0.389702 -0.036280 0.000131 0.096373 -0.006577 7 H 0.469713 -0.023627 -0.003742 0.000265 -0.011841 -0.000245 8 H -0.023627 0.470953 0.000513 -0.000007 -0.006582 -0.000047 9 C -0.003742 0.000513 5.272740 0.405895 0.441310 -0.046109 10 H 0.000265 -0.000007 0.405895 0.464246 -0.040910 -0.002140 11 C -0.011841 -0.006582 0.441310 -0.040910 5.304142 0.389712 12 H -0.000245 -0.000047 -0.046109 -0.002140 0.389712 0.470940 13 H 0.000523 -0.000246 -0.051668 0.002196 0.397106 -0.023619 14 C 0.000321 0.000124 0.441284 -0.040913 -0.105992 0.003064 15 H 0.000002 -0.000005 -0.051643 0.002195 0.000586 -0.000016 16 H -0.000005 0.000000 -0.046126 -0.002142 0.003066 -0.000058 13 14 15 16 1 C -0.003745 -0.036273 -0.003739 0.000512 2 H 0.000265 0.000130 0.000265 -0.000007 3 C 0.000323 0.096443 -0.011841 -0.006576 4 H -0.000005 -0.006581 -0.000245 -0.000047 5 H 0.000002 -0.011864 0.000523 -0.000245 6 C -0.011862 -0.016855 0.000321 0.000124 7 H 0.000523 0.000321 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051668 0.441284 -0.051643 -0.046126 10 H 0.002196 -0.040913 0.002195 -0.002142 11 C 0.397106 -0.105992 0.000586 0.003066 12 H -0.023619 0.003064 -0.000016 -0.000058 13 H 0.469715 0.000589 0.001811 -0.000016 14 C 0.000589 5.304109 0.397091 0.389705 15 H 0.001811 0.397091 0.469716 -0.023629 16 H -0.000016 0.389705 -0.023629 0.470994 Mulliken atomic charges: 1 1 C -0.248247 2 H 0.210777 3 C -0.414336 4 H 0.214467 5 H 0.218623 6 C -0.414356 7 H 0.218613 8 H 0.214481 9 C -0.248184 10 H 0.210764 11 C -0.414384 12 H 0.214473 13 H 0.218630 14 C -0.414381 15 H 0.218608 16 H 0.214453 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037470 2 H 0.000000 3 C 0.018754 4 H 0.000000 5 H 0.000000 6 C 0.018737 7 H 0.000000 8 H 0.000000 9 C -0.037420 10 H 0.000000 11 C 0.018719 12 H 0.000000 13 H 0.000000 14 C 0.018680 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9764 YY= -35.6213 ZZ= -36.6086 XY= 0.0059 XZ= 1.9051 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2410 YY= 3.1141 ZZ= 2.1268 XY= 0.0059 XZ= 1.9051 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0023 ZZZ= -0.0001 XYY= 0.0003 XXY= 0.0020 XXZ= -0.0002 XZZ= -0.0004 YZZ= -0.0003 YYZ= -0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9095 YYYY= -307.7661 ZZZZ= -87.0892 XXXY= 0.0408 XXXZ= 13.5669 YYYX= 0.0072 YYYZ= -0.0082 ZZZX= 2.5934 ZZZY= -0.0048 XXYY= -116.4153 XXZZ= -78.7488 YYZZ= -68.7592 XXYZ= -0.0067 YYXZ= 4.1290 ZZXY= 0.0069 N-N= 2.277202470913D+02 E-N=-9.937131396075D+02 KE= 2.311156756824D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027828 0.000012865 0.000011036 2 1 0.000004983 0.000001936 0.000001176 3 6 0.010978820 -0.000016593 -0.002595784 4 1 0.000006746 -0.000014367 0.000001798 5 1 -0.000006961 0.000005885 -0.000018469 6 6 0.010980815 0.000007298 -0.002575771 7 1 0.000023246 0.000013978 -0.000044093 8 1 -0.000024490 -0.000011655 -0.000006076 9 6 0.000000696 0.000007900 0.000038098 10 1 -0.000003188 -0.000004764 -0.000011869 11 6 -0.010977948 0.000012269 0.002585701 12 1 -0.000001394 -0.000008095 0.000004153 13 1 0.000003006 -0.000002151 -0.000000257 14 6 -0.010982753 0.000016785 0.002586519 15 1 -0.000024718 -0.000019087 0.000028618 16 1 -0.000004688 -0.000002205 -0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.010982753 RMS 0.003256427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003352374 RMS 0.001070084 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440312 0.000871 -0.304932 2 1 0 -1.803595 0.001114 -1.317742 3 6 0 -1.069077 1.208757 0.253569 4 1 0 -1.356714 2.130237 -0.218229 5 1 0 -0.894126 1.275506 1.310198 6 6 0 -1.071239 -1.207404 0.253675 7 1 0 -0.896526 -1.274736 1.310185 8 1 0 -1.359301 -2.128357 -0.218305 9 6 0 1.440245 -0.000996 0.304827 10 1 0 1.803495 -0.001241 1.317669 11 6 0 1.069481 -1.208761 -0.253663 12 1 0 1.356722 -2.130079 0.218131 13 1 0 0.894132 -1.275727 -1.310036 14 6 0 1.070853 1.207486 -0.253539 15 1 0 0.896551 1.275018 -1.310235 16 1 0 1.359653 2.128346 0.218748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381567 2.113513 0.000000 4 H 2.132769 2.437579 1.074455 0.000000 5 H 2.128769 3.058966 1.073092 1.811254 0.000000 6 C 1.381371 2.113341 2.416162 3.382903 2.704154 7 H 2.128727 3.058851 2.704431 3.760540 2.550243 8 H 2.132529 2.437376 3.382783 4.258594 3.760184 9 C 2.944388 3.627015 2.786185 3.555098 2.844208 10 H 3.627000 4.467270 3.293642 4.109635 2.984510 11 C 2.786557 3.294029 3.267278 4.127539 3.531713 12 H 3.554989 4.109561 4.127176 5.069855 4.225747 13 H 2.844217 2.984647 3.531531 4.225984 4.070907 14 C 2.786487 3.293981 2.199195 2.597267 2.512179 15 H 2.845174 2.985578 2.512681 2.645955 3.173829 16 H 3.555305 4.109994 2.597226 2.751290 2.645395 6 7 8 9 10 6 C 0.000000 7 H 1.072973 0.000000 8 H 1.074197 1.810832 0.000000 9 C 2.786681 2.844936 3.554826 0.000000 10 H 3.294087 2.985291 4.109394 1.076011 0.000000 11 C 2.200017 2.512998 2.597285 1.381330 2.113283 12 H 2.597612 2.646002 2.750866 2.132483 2.437322 13 H 2.512478 3.173644 2.645149 2.128606 3.058773 14 C 3.267647 3.532313 4.127316 1.381540 2.113405 15 H 3.532765 4.072219 4.226599 2.128905 3.058964 16 H 4.127672 4.226410 5.069836 2.132605 2.437164 11 12 13 14 15 11 C 0.000000 12 H 1.074208 0.000000 13 H 1.072919 1.810856 0.000000 14 C 2.416247 3.382829 2.704397 0.000000 15 H 2.704700 3.760630 2.550746 1.073101 0.000000 16 H 3.382847 4.258426 3.760533 1.074450 1.811193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440312 0.000878 -0.304932 2 1 0 -1.803595 0.001121 -1.317742 3 6 0 -1.069075 1.208763 0.253569 4 1 0 -1.356710 2.130243 -0.218229 5 1 0 -0.894124 1.275512 1.310198 6 6 0 -1.071241 -1.207398 0.253675 7 1 0 -0.896528 -1.274730 1.310185 8 1 0 -1.359304 -2.128350 -0.218305 9 6 0 1.440245 -0.000994 0.304827 10 1 0 1.803495 -0.001240 1.317669 11 6 0 1.069479 -1.208758 -0.253663 12 1 0 1.356719 -2.130077 0.218131 13 1 0 0.894130 -1.275724 -1.310036 14 6 0 1.070855 1.207489 -0.253539 15 1 0 0.896553 1.275021 -1.310235 16 1 0 1.359656 2.128348 0.218748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609763 3.6645258 2.3301739 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 227.7155425100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201957 A.U. after 8 cycles Convg = 0.9092D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070838 -0.000053931 0.000104353 2 1 0.000008764 0.000004217 0.000002970 3 6 0.011004222 -0.000005494 -0.002598669 4 1 0.000053787 -0.000120189 0.000073167 5 1 -0.000032894 0.000012671 -0.000132994 6 6 0.010851603 0.000172614 -0.002591430 7 1 0.000036301 0.000020546 -0.000056330 8 1 -0.000023974 -0.000031048 -0.000028040 9 6 -0.000042370 -0.000058867 -0.000055186 10 1 -0.000006937 -0.000002482 -0.000013680 11 6 -0.010848533 0.000177442 0.002601349 12 1 -0.000001927 -0.000027495 0.000026131 13 1 -0.000010027 0.000004432 0.000011983 14 6 -0.011008169 0.000027901 0.002589270 15 1 0.000001182 -0.000012390 0.000143277 16 1 -0.000051866 -0.000107928 -0.000076172 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008169 RMS 0.003243074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003312459 RMS 0.001055645 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440312 0.000959 -0.304932 2 1 0 -1.803595 0.001209 -1.317742 3 6 0 -1.069474 1.208734 0.253665 4 1 0 -1.356754 2.130157 -0.217967 5 1 0 -0.894159 1.275517 1.310081 6 6 0 -1.070841 -1.207428 0.253579 7 1 0 -0.896493 -1.274724 1.310301 8 1 0 -1.359260 -2.128436 -0.218567 9 6 0 1.440245 -0.000909 0.304827 10 1 0 1.803495 -0.001146 1.317669 11 6 0 1.069083 -1.208784 -0.253568 12 1 0 1.356682 -2.130158 0.218393 13 1 0 0.894099 -1.275716 -1.310153 14 6 0 1.071251 1.207462 -0.253635 15 1 0 0.896585 1.275029 -1.310118 16 1 0 1.359693 2.128267 0.218485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381402 2.113378 0.000000 4 H 2.132611 2.437538 1.074238 0.000000 5 H 2.128626 3.058822 1.072945 1.810893 0.000000 6 C 1.381536 2.113476 2.416162 3.382835 2.704150 7 H 2.128870 3.058995 2.704435 3.760407 2.550243 8 H 2.132686 2.437418 3.382851 4.258594 3.760317 9 C 2.944388 3.627015 2.786494 3.554991 2.844160 10 H 3.627000 4.467270 3.293914 4.109478 2.984505 11 C 2.786249 3.293757 3.267278 4.127286 3.531441 12 H 3.555096 4.109719 4.127430 5.069855 4.225718 13 H 2.844265 2.984652 3.531803 4.226013 4.070907 14 C 2.786796 3.294254 2.200013 2.597662 2.512504 15 H 2.845126 2.985573 2.513007 2.646050 3.173675 16 H 3.555198 4.109837 2.597621 2.751287 2.645490 6 7 8 9 10 6 C 0.000000 7 H 1.073120 0.000000 8 H 1.074414 1.811192 0.000000 9 C 2.786372 2.844983 3.554933 0.000000 10 H 3.293814 2.985296 4.109551 1.076011 0.000000 11 C 2.199199 2.512672 2.596890 1.381495 2.113418 12 H 2.597217 2.645907 2.750869 2.132641 2.437364 13 H 2.512152 3.173798 2.645055 2.128748 3.058918 14 C 3.267647 3.532585 4.127569 1.381375 2.113271 15 H 3.532493 4.072219 4.226570 2.128763 3.058820 16 H 4.127419 4.226439 5.069836 2.132447 2.437122 11 12 13 14 15 11 C 0.000000 12 H 1.074425 0.000000 13 H 1.073066 1.811217 0.000000 14 C 2.416247 3.382897 2.704401 0.000000 15 H 2.704697 3.760763 2.550746 1.072954 0.000000 16 H 3.382780 4.258426 3.760400 1.074234 1.810832 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440312 -0.000957 -0.304932 2 1 0 1.803595 -0.001208 -1.317742 3 6 0 1.069473 -1.208731 0.253665 4 1 0 1.356751 -2.130155 -0.217967 5 1 0 0.894157 -1.275514 1.310081 6 6 0 1.070843 1.207430 0.253579 7 1 0 0.896495 1.274728 1.310301 8 1 0 1.359264 2.128438 -0.218567 9 6 0 -1.440245 0.000915 0.304827 10 1 0 -1.803495 0.001153 1.317669 11 6 0 -1.069081 1.208790 -0.253568 12 1 0 -1.356678 2.130165 0.218393 13 1 0 -0.894097 1.275722 -1.310153 14 6 0 -1.071253 -1.207456 -0.253635 15 1 0 -0.896587 -1.275023 -1.310118 16 1 0 -1.359697 -2.128260 0.218485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609762 3.6645258 2.3301739 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 227.7155422225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201964 A.U. after 12 cycles Convg = 0.8298D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070890 0.000079491 0.000104324 2 1 0.000008731 -0.000000347 0.000002981 3 6 0.010849501 -0.000181721 -0.002611417 4 1 0.000007280 0.000005031 -0.000020178 5 1 0.000006056 -0.000000699 -0.000030713 6 6 0.011006164 -0.000003747 -0.002578541 7 1 -0.000002632 0.000007251 -0.000158732 8 1 0.000022628 0.000094093 0.000065297 9 6 -0.000042296 0.000074580 -0.000055235 10 1 -0.000006969 -0.000007049 -0.000013669 11 6 -0.011003265 0.000001245 0.002588609 12 1 -0.000048439 0.000097733 -0.000067230 13 1 0.000028940 -0.000008912 0.000114302 14 6 -0.010853636 -0.000148472 0.002602159 15 1 -0.000037761 -0.000025655 0.000040857 16 1 -0.000005191 0.000017177 0.000017186 ------------------------------------------------------------------- Cartesian Forces: Max 0.011006164 RMS 0.003243019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003313954 RMS 0.001055576 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 --- -0.04173 -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 0.02608 Eigenvalues --- 0.02855 0.10578 0.12561 0.13774 0.14439 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32779 0.33017 Eigenvalues --- 0.33534 0.33753 0.33817 0.34932 0.35816 Eigenvalues --- 0.36471 0.36482 0.36638 0.43574 0.43870 Eigenvalues --- 0.45352 0.461541000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00003 -0.10951 0.10927 -0.15287 0.03262 R6 R7 R8 R9 R10 1 0.15406 -0.03243 -0.00703 -0.00094 0.15396 R11 R12 R13 R14 R15 1 0.37510 0.09958 0.21715 0.21710 -0.03255 R16 R17 R18 R19 R20 1 0.09949 0.00078 0.00692 -0.15288 -0.37436 R21 R22 R23 R24 R25 1 -0.21746 -0.09947 0.03261 -0.09955 -0.21740 R26 R27 R28 R29 R30 1 -0.00003 0.10925 -0.10949 0.00694 0.00076 R31 R32 A1 A2 A3 1 -0.00095 -0.00703 0.01143 -0.01111 -0.00040 A4 A5 A6 A7 A8 1 0.05012 0.04773 0.01647 -0.04765 -0.05013 A9 A10 A11 A12 A13 1 -0.01627 -0.01112 0.01141 -0.00039 -0.05015 A14 A15 A16 A17 A18 1 -0.04763 -0.01626 0.04776 0.05009 0.01653 D1 D2 D3 D4 D5 1 -0.16278 0.11806 -0.16481 0.11603 0.11764 D6 D7 D8 D9 D10 1 -0.16262 0.11629 -0.16397 -0.16268 0.11755 D11 D12 D13 D14 D15 1 -0.16401 0.11622 0.11820 -0.16268 0.11615 D16 1 -0.16473 RFO step: Lambda0=2.444651325D-09 Lambda=-7.50900423D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01561227 RMS(Int)= 0.00039142 Iteration 2 RMS(Cart)= 0.00030237 RMS(Int)= 0.00027191 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03226 R2 2.61036 0.00117 0.00000 0.00024 0.00014 2.61051 R3 2.61031 0.00117 0.00000 -0.00025 -0.00034 2.60997 R4 5.26590 -0.00165 0.00000 -0.04276 -0.04284 5.22307 R5 5.37491 -0.00033 0.00000 -0.01820 -0.01791 5.35700 R6 5.26635 -0.00165 0.00000 -0.04278 -0.04285 5.22350 R7 5.37663 -0.00035 0.00000 -0.01829 -0.01799 5.35864 R8 2.03008 0.00062 0.00000 0.00078 0.00078 2.03086 R9 2.02755 0.00070 0.00000 -0.00027 -0.00027 2.02729 R10 5.26578 -0.00165 0.00000 -0.04272 -0.04279 5.22299 R11 4.15739 -0.00335 0.00000 -0.10034 -0.10043 4.05697 R12 4.74888 -0.00131 0.00000 -0.06367 -0.06383 4.68505 R13 4.90868 -0.00116 0.00000 -0.06843 -0.06844 4.84023 R14 4.90875 -0.00116 0.00000 -0.06843 -0.06844 4.84032 R15 5.37480 -0.00032 0.00000 -0.01804 -0.01774 5.35706 R16 4.74793 -0.00131 0.00000 -0.06351 -0.06366 4.68427 R17 2.02761 0.00069 0.00000 -0.00021 -0.00021 2.02740 R18 2.03000 0.00065 0.00000 0.00086 0.00086 2.03086 R19 5.26614 -0.00164 0.00000 -0.04279 -0.04287 5.22326 R20 4.15740 -0.00335 0.00000 -0.10062 -0.10071 4.05669 R21 4.90866 -0.00116 0.00000 -0.06870 -0.06871 4.83995 R22 4.74788 -0.00130 0.00000 -0.06447 -0.06463 4.68325 R23 5.37627 -0.00034 0.00000 -0.01842 -0.01812 5.35815 R24 4.74886 -0.00132 0.00000 -0.06465 -0.06480 4.68406 R25 4.90804 -0.00114 0.00000 -0.06854 -0.06855 4.83949 R26 2.03337 -0.00001 0.00000 -0.00108 -0.00108 2.03229 R27 2.61023 0.00121 0.00000 -0.00023 -0.00032 2.60991 R28 2.61031 0.00119 0.00000 0.00025 0.00016 2.61047 R29 2.03002 0.00064 0.00000 0.00086 0.00086 2.03089 R30 2.02750 0.00071 0.00000 -0.00019 -0.00019 2.02731 R31 2.02757 0.00070 0.00000 -0.00026 -0.00026 2.02731 R32 2.03007 0.00063 0.00000 0.00078 0.00079 2.03086 A1 2.06128 -0.00002 0.00000 0.00281 0.00260 2.06388 A2 2.06126 -0.00002 0.00000 0.00287 0.00265 2.06392 A3 2.12878 -0.00006 0.00000 -0.01652 -0.01705 2.11173 A4 2.09508 -0.00055 0.00000 -0.01171 -0.01212 2.08296 A5 2.09024 -0.00035 0.00000 -0.00803 -0.00863 2.08162 A6 2.00713 0.00003 0.00000 -0.00308 -0.00355 2.00358 A7 2.09042 -0.00036 0.00000 -0.00800 -0.00859 2.08183 A8 2.09505 -0.00054 0.00000 -0.01169 -0.01210 2.08294 A9 2.00704 0.00004 0.00000 -0.00305 -0.00352 2.00352 A10 2.06120 -0.00002 0.00000 0.00288 0.00266 2.06387 A11 2.06112 -0.00001 0.00000 0.00284 0.00263 2.06375 A12 2.12900 -0.00008 0.00000 -0.01656 -0.01709 2.11191 A13 2.09502 -0.00054 0.00000 -0.01167 -0.01209 2.08293 A14 2.09035 -0.00036 0.00000 -0.00799 -0.00859 2.08177 A15 2.00714 0.00003 0.00000 -0.00306 -0.00353 2.00362 A16 2.09050 -0.00037 0.00000 -0.00806 -0.00866 2.08184 A17 2.09485 -0.00053 0.00000 -0.01166 -0.01208 2.08278 A18 2.00702 0.00004 0.00000 -0.00307 -0.00354 2.00348 D1 0.25166 0.00104 0.00000 0.03479 0.03461 0.28627 D2 2.92651 -0.00104 0.00000 -0.02120 -0.02105 2.90546 D3 3.11952 0.00060 0.00000 -0.01023 -0.01023 3.10930 D4 -0.48881 -0.00148 0.00000 -0.06621 -0.06589 -0.55470 D5 -2.92590 0.00103 0.00000 0.02105 0.02090 -2.90499 D6 -0.25094 -0.00104 0.00000 -0.03477 -0.03460 -0.28554 D7 0.48942 0.00147 0.00000 0.06607 0.06575 0.55517 D8 -3.11881 -0.00061 0.00000 0.01025 0.01025 -3.10856 D9 -0.25156 -0.00103 0.00000 -0.03465 -0.03447 -0.28604 D10 -2.92656 0.00104 0.00000 0.02114 0.02100 -2.90556 D11 -3.11938 -0.00060 0.00000 0.01036 0.01037 -3.10902 D12 0.48880 0.00147 0.00000 0.06616 0.06584 0.55464 D13 2.92586 -0.00103 0.00000 -0.02109 -0.02095 2.90491 D14 0.25124 0.00104 0.00000 0.03482 0.03464 0.28588 D15 -0.48950 -0.00146 0.00000 -0.06610 -0.06578 -0.55528 D16 3.11907 0.00061 0.00000 -0.01019 -0.01019 3.10888 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.048251 0.001800 NO RMS Displacement 0.015706 0.001200 NO Predicted change in Energy=-2.254965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443345 0.000899 -0.305348 2 1 0 -1.808463 0.001298 -1.316897 3 6 0 -1.043947 1.202840 0.246145 4 1 0 -1.344237 2.122581 -0.221671 5 1 0 -0.886424 1.267295 1.305352 6 6 0 -1.045707 -1.201483 0.245735 7 1 0 -0.888633 -1.266752 1.305018 8 1 0 -1.346717 -2.120672 -0.222706 9 6 0 1.443296 -0.000986 0.305274 10 1 0 1.808376 -0.001092 1.316852 11 6 0 1.043987 -1.202814 -0.245735 12 1 0 1.344073 -2.122409 0.222529 13 1 0 0.886370 -1.267725 -1.304914 14 6 0 1.045713 1.201585 -0.246103 15 1 0 0.888743 1.266741 -1.305361 16 1 0 1.347158 2.120727 0.222149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075427 0.000000 3 C 1.381421 2.114541 0.000000 4 H 2.125643 2.432050 1.074686 0.000000 5 H 2.123269 3.054356 1.072794 1.809117 0.000000 6 C 1.381134 2.114308 2.404324 3.370014 2.691287 7 H 2.123187 3.054256 2.691509 3.745122 2.534049 8 H 2.125378 2.431711 3.370048 4.243254 3.745017 9 C 2.950518 3.633920 2.763887 3.543663 2.834835 10 H 3.633899 4.474166 3.275914 4.100733 2.978403 11 C 2.763928 3.276239 3.223132 4.094197 3.497684 12 H 3.543556 4.101030 4.093956 5.044231 4.199728 13 H 2.834803 2.978705 3.497941 4.200381 4.047544 14 C 2.764157 3.276219 2.146855 2.561384 2.478806 15 H 2.835668 2.979328 2.479222 2.625461 3.157061 16 H 3.543843 4.101046 2.561342 2.727743 2.624987 6 7 8 9 10 6 C 0.000000 7 H 1.072853 0.000000 8 H 1.074687 1.809133 0.000000 9 C 2.764032 2.835409 3.543446 0.000000 10 H 3.276282 2.979244 4.100912 1.075441 0.000000 11 C 2.146710 2.478698 2.560949 1.381104 2.114262 12 H 2.561189 2.624672 2.727378 2.125353 2.431688 13 H 2.478270 3.156324 2.623999 2.123087 3.054196 14 C 3.223458 3.498623 4.094101 1.381400 2.114454 15 H 3.498589 4.048670 4.200475 2.123395 3.054361 16 H 4.094318 4.200759 5.044237 2.125516 2.431709 11 12 13 14 15 11 C 0.000000 12 H 1.074698 0.000000 13 H 1.072808 1.809160 0.000000 14 C 2.404400 3.370100 2.691462 0.000000 15 H 2.691767 3.745412 2.534467 1.072806 0.000000 16 H 3.369978 4.243136 3.745110 1.074686 1.809066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445778 0.000849 -0.293639 2 1 0 -1.819085 0.001238 -1.302195 3 6 0 -1.041959 1.202802 0.254598 4 1 0 -1.346061 2.122535 -0.210767 5 1 0 -0.875856 1.267261 1.312493 6 6 0 -1.043648 -1.201521 0.254201 7 1 0 -0.877989 -1.266786 1.312175 8 1 0 -1.348418 -2.120719 -0.211786 9 6 0 1.445719 -0.000947 0.293559 10 1 0 1.818988 -0.001042 1.302144 11 6 0 1.041993 -1.202787 -0.254195 12 1 0 1.345894 -2.122372 0.211619 13 1 0 0.875795 -1.267702 -1.312062 14 6 0 1.043641 1.201613 -0.254575 15 1 0 0.878086 1.266765 -1.312525 16 1 0 1.348843 2.120763 0.211218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073375 3.7389689 2.3676151 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 228.9378412731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616932545 A.U. after 12 cycles Convg = 0.6152D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004472240 0.000155617 -0.001926099 2 1 -0.000444652 0.000007640 -0.000233815 3 6 0.006749031 0.003075620 -0.001287641 4 1 0.000766518 0.000732138 0.000406383 5 1 0.000766266 0.000469559 0.000260678 6 6 0.006695992 -0.003245498 -0.001130711 7 1 0.000777119 -0.000457427 0.000213520 8 1 0.000754887 -0.000737435 0.000415433 9 6 -0.004446653 0.000154141 0.001961955 10 1 0.000446262 0.000001480 0.000225901 11 6 -0.006700561 -0.003241431 0.001139416 12 1 -0.000775979 -0.000731612 -0.000417419 13 1 -0.000754029 -0.000470820 -0.000249709 14 6 -0.006751262 0.003099361 0.001281180 15 1 -0.000791861 0.000448008 -0.000249720 16 1 -0.000763319 0.000740657 -0.000409352 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751262 RMS 0.002429808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004817967 RMS 0.001653335 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 --- -0.04139 0.00234 0.01616 0.01716 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02726 Eigenvalues --- 0.03052 0.10188 0.12842 0.13692 0.14335 Eigenvalues --- 0.14865 0.15013 0.15323 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32626 0.32870 Eigenvalues --- 0.33405 0.33593 0.33778 0.34846 0.35773 Eigenvalues --- 0.36468 0.36482 0.36628 0.43822 0.43971 Eigenvalues --- 0.45433 0.460431000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00003 -0.10967 0.10941 -0.15436 0.03141 R6 R7 R8 R9 R10 1 0.15569 -0.03109 -0.00679 -0.00110 0.15557 R11 R12 R13 R14 R15 1 0.37646 0.10081 0.21810 0.21805 -0.03122 R16 R17 R18 R19 R20 1 0.10073 0.00093 0.00668 -0.15437 -0.37541 R21 R22 R23 R24 R25 1 -0.21814 -0.10050 0.03139 -0.10057 -0.21808 R26 R27 R28 R29 R30 1 -0.00003 0.10939 -0.10964 0.00670 0.00091 R31 R32 A1 A2 A3 1 -0.00110 -0.00679 0.01073 -0.01044 -0.00038 A4 A5 A6 A7 A8 1 0.05366 0.05290 0.02202 -0.05276 -0.05363 A9 A10 A11 A12 A13 1 -0.02179 -0.01045 0.01072 -0.00036 -0.05365 A14 A15 A16 A17 A18 1 -0.05274 -0.02177 0.05292 0.05363 0.02208 D1 D2 D3 D4 D5 1 -0.16019 0.11624 -0.16233 0.11410 0.11578 D6 D7 D8 D9 D10 1 -0.15995 0.11416 -0.16156 -0.16002 0.11568 D11 D12 D13 D14 D15 1 -0.16161 0.11410 0.11638 -0.16010 0.11422 D16 1 -0.16226 RFO step: Lambda0=6.851988095D-09 Lambda=-5.28100356D-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)= 0.02231161 RMS(Int)= 0.00013814 Iteration 2 RMS(Cart)= 0.00007617 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00037 0.00000 0.00024 0.00024 2.03250 R2 2.61051 0.00463 0.00000 0.01039 0.01035 2.62086 R3 2.60997 0.00479 0.00000 0.01043 0.01039 2.62036 R4 5.22307 -0.00199 0.00000 -0.07637 -0.07634 5.14673 R5 5.35700 0.00047 0.00000 -0.03817 -0.03813 5.31887 R6 5.22350 -0.00202 0.00000 -0.07604 -0.07601 5.14749 R7 5.35864 0.00045 0.00000 -0.03801 -0.03797 5.32066 R8 2.03086 0.00107 0.00000 0.00200 0.00201 2.03287 R9 2.02729 0.00082 0.00000 0.00058 0.00057 2.02786 R10 5.22299 -0.00201 0.00000 -0.07585 -0.07582 5.14717 R11 4.05697 -0.00313 0.00000 -0.09135 -0.09143 3.96554 R12 4.68505 -0.00107 0.00000 -0.04807 -0.04807 4.63698 R13 4.84023 -0.00147 0.00000 -0.08917 -0.08918 4.75105 R14 4.84032 -0.00147 0.00000 -0.08915 -0.08916 4.75116 R15 5.35706 0.00047 0.00000 -0.03750 -0.03747 5.31959 R16 4.68427 -0.00107 0.00000 -0.04783 -0.04783 4.63643 R17 2.02740 0.00076 0.00000 0.00051 0.00050 2.02790 R18 2.03086 0.00107 0.00000 0.00202 0.00203 2.03289 R19 5.22326 -0.00198 0.00000 -0.07645 -0.07642 5.14684 R20 4.05669 -0.00311 0.00000 -0.09171 -0.09179 3.96490 R21 4.83995 -0.00148 0.00000 -0.08997 -0.08999 4.74996 R22 4.68325 -0.00102 0.00000 -0.04779 -0.04780 4.63545 R23 5.35815 0.00046 0.00000 -0.03857 -0.03853 5.31961 R24 4.68406 -0.00103 0.00000 -0.04808 -0.04808 4.63598 R25 4.83949 -0.00147 0.00000 -0.08978 -0.08980 4.74970 R26 2.03229 0.00036 0.00000 0.00023 0.00023 2.03252 R27 2.60991 0.00482 0.00000 0.01044 0.01041 2.62032 R28 2.61047 0.00465 0.00000 0.01039 0.01036 2.62083 R29 2.03089 0.00107 0.00000 0.00201 0.00202 2.03290 R30 2.02731 0.00078 0.00000 0.00053 0.00052 2.02784 R31 2.02731 0.00082 0.00000 0.00058 0.00057 2.02788 R32 2.03086 0.00107 0.00000 0.00201 0.00201 2.03288 A1 2.06388 -0.00118 0.00000 -0.00310 -0.00311 2.06077 A2 2.06392 -0.00117 0.00000 -0.00297 -0.00298 2.06093 A3 2.11173 0.00278 0.00000 0.00308 0.00306 2.11479 A4 2.08296 0.00071 0.00000 -0.00007 -0.00009 2.08286 A5 2.08162 -0.00004 0.00000 -0.00001 -0.00004 2.08158 A6 2.00358 -0.00070 0.00000 -0.00667 -0.00669 1.99689 A7 2.08183 -0.00003 0.00000 0.00008 0.00004 2.08187 A8 2.08294 0.00071 0.00000 -0.00003 -0.00006 2.08289 A9 2.00352 -0.00070 0.00000 -0.00672 -0.00674 1.99678 A10 2.06387 -0.00117 0.00000 -0.00295 -0.00296 2.06091 A11 2.06375 -0.00117 0.00000 -0.00306 -0.00307 2.06068 A12 2.11191 0.00276 0.00000 0.00301 0.00299 2.11490 A13 2.08293 0.00072 0.00000 -0.00002 -0.00004 2.08289 A14 2.08177 -0.00002 0.00000 0.00009 0.00006 2.08182 A15 2.00362 -0.00071 0.00000 -0.00674 -0.00676 1.99685 A16 2.08184 -0.00006 0.00000 -0.00007 -0.00010 2.08174 A17 2.08278 0.00072 0.00000 -0.00002 -0.00004 2.08274 A18 2.00348 -0.00069 0.00000 -0.00665 -0.00667 1.99681 D1 0.28627 -0.00011 0.00000 0.00661 0.00659 0.29287 D2 2.90546 -0.00038 0.00000 -0.00952 -0.00951 2.89595 D3 3.10930 0.00117 0.00000 -0.00457 -0.00455 3.10474 D4 -0.55470 0.00090 0.00000 -0.02070 -0.02065 -0.57535 D5 -2.90499 0.00034 0.00000 0.00922 0.00921 -2.89579 D6 -0.28554 0.00010 0.00000 -0.00678 -0.00676 -0.29231 D7 0.55517 -0.00094 0.00000 0.02042 0.02037 0.57555 D8 -3.10856 -0.00118 0.00000 0.00443 0.00440 -3.10415 D9 -0.28604 0.00011 0.00000 -0.00659 -0.00658 -0.29261 D10 -2.90556 0.00035 0.00000 0.00940 0.00939 -2.89618 D11 -3.10902 -0.00118 0.00000 0.00461 0.00459 -3.10443 D12 0.55464 -0.00094 0.00000 0.02060 0.02055 0.57519 D13 2.90491 -0.00037 0.00000 -0.00936 -0.00934 2.89557 D14 0.28588 -0.00011 0.00000 0.00672 0.00671 0.29259 D15 -0.55528 0.00092 0.00000 -0.02054 -0.02049 -0.57576 D16 3.10888 0.00118 0.00000 -0.00446 -0.00444 3.10444 Item Value Threshold Converged? Maximum Force 0.004818 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.052871 0.001800 NO RMS Displacement 0.022346 0.001200 NO Predicted change in Energy=-1.865981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421037 0.000845 -0.302579 2 1 0 -1.780484 0.001156 -1.316289 3 6 0 -1.018735 1.208695 0.247640 4 1 0 -1.318891 2.128288 -0.222991 5 1 0 -0.874924 1.279812 1.308676 6 6 0 -1.020283 -1.207269 0.247524 7 1 0 -0.876649 -1.278923 1.308567 8 1 0 -1.321092 -2.126503 -0.223414 9 6 0 1.421019 -0.001050 0.302541 10 1 0 1.780433 -0.001262 1.316273 11 6 0 1.018606 -1.208589 -0.247557 12 1 0 1.318356 -2.128251 0.223234 13 1 0 0.874575 -1.279903 -1.308539 14 6 0 1.020472 1.207417 -0.247557 15 1 0 0.877086 1.279112 -1.308622 16 1 0 1.321792 2.126457 0.223414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075551 0.000000 3 C 1.386899 2.117613 0.000000 4 H 2.131381 2.435788 1.075750 0.000000 5 H 2.128413 3.057032 1.073098 1.806384 0.000000 6 C 1.386634 2.117476 2.415964 3.381788 2.707904 7 H 2.128370 3.057024 2.708136 3.761694 2.558736 8 H 2.131165 2.435642 3.381843 4.254792 3.761562 9 C 2.905762 3.587511 2.723766 3.509611 2.815008 10 H 3.587491 4.428377 3.231303 4.063265 2.948242 11 C 2.723530 3.231189 3.199882 4.074217 3.492773 12 H 3.509103 4.062920 4.074040 5.027158 4.195660 13 H 2.814623 2.947968 3.492769 4.195888 4.057426 14 C 2.723932 3.231503 2.098473 2.514204 2.453493 15 H 2.815574 2.948883 2.453783 2.592684 3.149570 16 H 3.509701 4.063460 2.514148 2.678149 2.592328 6 7 8 9 10 6 C 0.000000 7 H 1.073116 0.000000 8 H 1.075761 1.806347 0.000000 9 C 2.723591 2.815018 3.509038 0.000000 10 H 3.231206 2.948315 4.062849 1.075561 0.000000 11 C 2.098137 2.453256 2.513431 1.386612 2.117447 12 H 2.513570 2.591786 2.676973 2.131153 2.435638 13 H 2.452977 3.148973 2.591367 2.128296 3.056982 14 C 3.200077 3.493205 4.074129 1.386881 2.117549 15 H 3.493378 4.058179 4.196175 2.128503 3.057036 16 H 4.074263 4.196107 5.027142 2.131289 2.435545 11 12 13 14 15 11 C 0.000000 12 H 1.075766 0.000000 13 H 1.073086 1.806368 0.000000 14 C 2.416007 3.381873 2.708086 0.000000 15 H 2.708237 3.761839 2.559016 1.073107 0.000000 16 H 3.381755 4.254709 3.761671 1.075751 1.806347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423219 0.000738 -0.292198 2 1 0 -1.790063 0.001007 -1.303255 3 6 0 -1.016990 1.208625 0.255047 4 1 0 -1.320638 2.128189 -0.213394 5 1 0 -0.865436 1.279770 1.315004 6 6 0 -1.018376 -1.207339 0.254983 7 1 0 -0.866989 -1.278966 1.314950 8 1 0 -1.322555 -2.126602 -0.213729 9 6 0 1.423181 -0.000956 0.292143 10 1 0 1.789992 -0.001125 1.303223 11 6 0 1.016842 -1.208531 -0.254980 12 1 0 1.320086 -2.128165 0.213625 13 1 0 0.865069 -1.279873 -1.314880 14 6 0 1.018545 1.207476 -0.255034 15 1 0 0.867406 1.279142 -1.315025 16 1 0 1.323235 2.126544 0.213707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685842 3.8697224 2.4094036 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 229.8847702485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618420594 A.U. after 10 cycles Convg = 0.7441D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001501559 0.000173237 0.000749552 2 1 -0.000336264 -0.000004441 -0.000174124 3 6 0.004383837 -0.000932646 -0.003285809 4 1 0.000048522 -0.000233471 0.000361912 5 1 0.000846146 0.000045686 0.000312407 6 6 0.004363345 0.000738596 -0.003201792 7 1 0.000847757 -0.000024975 0.000296910 8 1 0.000024478 0.000238716 0.000373162 9 6 -0.001483923 0.000169138 -0.000723830 10 1 0.000337072 -0.000009290 0.000168963 11 6 -0.004365356 0.000741290 0.003207007 12 1 -0.000035884 0.000241407 -0.000374779 13 1 -0.000831148 -0.000034888 -0.000321126 14 6 -0.004388523 -0.000909180 0.003280531 15 1 -0.000865283 0.000030208 -0.000304043 16 1 -0.000046334 -0.000229386 -0.000364941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388523 RMS 0.001654402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001405644 RMS 0.000613252 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 --- -0.04133 0.00237 0.01615 0.01720 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02876 Eigenvalues --- 0.03036 0.10126 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18925 0.32554 0.32725 Eigenvalues --- 0.33126 0.33316 0.33715 0.34786 0.35738 Eigenvalues --- 0.36461 0.36482 0.36591 0.43891 0.44204 Eigenvalues --- 0.45353 0.460001000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00003 -0.10986 0.10961 -0.15435 0.03024 R6 R7 R8 R9 R10 1 0.15511 -0.03030 -0.00676 -0.00121 0.15498 R11 R12 R13 R14 R15 1 0.37635 0.10064 0.21821 0.21815 -0.03043 R16 R17 R18 R19 R20 1 0.10058 0.00105 0.00664 -0.15436 -0.37620 R21 R22 R23 R24 R25 1 -0.21900 -0.10097 0.03020 -0.10103 -0.21894 R26 R27 R28 R29 R30 1 -0.00003 0.10959 -0.10984 0.00666 0.00104 R31 R32 A1 A2 A3 1 -0.00122 -0.00676 0.01059 -0.01029 -0.00042 A4 A5 A6 A7 A8 1 0.05491 0.05381 0.02322 -0.05370 -0.05491 A9 A10 A11 A12 A13 1 -0.02302 -0.01029 0.01058 -0.00041 -0.05494 A14 A15 A16 A17 A18 1 -0.05368 -0.02299 0.05383 0.05488 0.02328 D1 D2 D3 D4 D5 1 -0.15947 0.11587 -0.16176 0.11357 0.11555 D6 D7 D8 D9 D10 1 -0.15939 0.11404 -0.16090 -0.15945 0.11546 D11 D12 D13 D14 D15 1 -0.16094 0.11397 0.11601 -0.15937 0.11369 D16 1 -0.16170 RFO step: Lambda0=4.763899181D-09 Lambda=-2.87083008D-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)= 0.01831979 RMS(Int)= 0.00020651 Iteration 2 RMS(Cart)= 0.00017084 RMS(Int)= 0.00009779 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R2 2.62086 -0.00056 0.00000 -0.00014 -0.00017 2.62069 R3 2.62036 -0.00041 0.00000 -0.00012 -0.00015 2.62021 R4 5.14673 -0.00060 0.00000 -0.04039 -0.04045 5.10628 R5 5.31887 -0.00059 0.00000 -0.04606 -0.04593 5.27293 R6 5.14749 -0.00064 0.00000 -0.04055 -0.04061 5.10688 R7 5.32066 -0.00062 0.00000 -0.04629 -0.04616 5.27450 R8 2.03287 -0.00022 0.00000 -0.00064 -0.00064 2.03223 R9 2.02786 0.00124 0.00000 0.00303 0.00303 2.03089 R10 5.14717 -0.00064 0.00000 -0.04042 -0.04048 5.10670 R11 3.96554 -0.00141 0.00000 -0.09342 -0.09339 3.87215 R12 4.63698 -0.00123 0.00000 -0.09220 -0.09228 4.54470 R13 4.75105 -0.00027 0.00000 -0.05970 -0.05970 4.69135 R14 4.75116 -0.00027 0.00000 -0.05977 -0.05978 4.69138 R15 5.31959 -0.00060 0.00000 -0.04579 -0.04566 5.27394 R16 4.63643 -0.00123 0.00000 -0.09191 -0.09200 4.54444 R17 2.02790 0.00121 0.00000 0.00301 0.00301 2.03091 R18 2.03289 -0.00022 0.00000 -0.00067 -0.00066 2.03223 R19 5.14684 -0.00060 0.00000 -0.04045 -0.04051 5.10633 R20 3.96490 -0.00140 0.00000 -0.09320 -0.09317 3.87173 R21 4.74996 -0.00027 0.00000 -0.05944 -0.05945 4.69051 R22 4.63545 -0.00119 0.00000 -0.09184 -0.09192 4.54354 R23 5.31961 -0.00060 0.00000 -0.04645 -0.04631 5.27330 R24 4.63598 -0.00120 0.00000 -0.09212 -0.09220 4.54378 R25 4.74970 -0.00026 0.00000 -0.05932 -0.05933 4.69037 R26 2.03252 0.00027 0.00000 0.00037 0.00037 2.03288 R27 2.62032 -0.00039 0.00000 -0.00010 -0.00013 2.62019 R28 2.62083 -0.00055 0.00000 -0.00013 -0.00015 2.62067 R29 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R30 2.02784 0.00122 0.00000 0.00303 0.00304 2.03087 R31 2.02788 0.00124 0.00000 0.00302 0.00303 2.03091 R32 2.03288 -0.00022 0.00000 -0.00065 -0.00064 2.03223 A1 2.06077 0.00001 0.00000 0.00188 0.00186 2.06263 A2 2.06093 -0.00001 0.00000 0.00186 0.00184 2.06277 A3 2.11479 -0.00003 0.00000 -0.01010 -0.01028 2.10451 A4 2.08286 -0.00005 0.00000 -0.00540 -0.00554 2.07733 A5 2.08158 -0.00011 0.00000 -0.00493 -0.00515 2.07643 A6 1.99689 -0.00026 0.00000 -0.00559 -0.00575 1.99114 A7 2.08187 -0.00012 0.00000 -0.00499 -0.00521 2.07666 A8 2.08289 -0.00005 0.00000 -0.00533 -0.00546 2.07742 A9 1.99678 -0.00025 0.00000 -0.00553 -0.00569 1.99109 A10 2.06091 -0.00001 0.00000 0.00187 0.00185 2.06276 A11 2.06068 0.00002 0.00000 0.00192 0.00189 2.06258 A12 2.11490 -0.00005 0.00000 -0.01015 -0.01032 2.10458 A13 2.08289 -0.00005 0.00000 -0.00533 -0.00547 2.07742 A14 2.08182 -0.00012 0.00000 -0.00498 -0.00520 2.07662 A15 1.99685 -0.00025 0.00000 -0.00557 -0.00573 1.99113 A16 2.08174 -0.00012 0.00000 -0.00499 -0.00521 2.07653 A17 2.08274 -0.00004 0.00000 -0.00535 -0.00548 2.07725 A18 1.99681 -0.00026 0.00000 -0.00555 -0.00571 1.99110 D1 0.29287 0.00034 0.00000 0.01522 0.01515 0.30802 D2 2.89595 -0.00060 0.00000 -0.01883 -0.01877 2.87718 D3 3.10474 0.00021 0.00000 -0.00611 -0.00611 3.09863 D4 -0.57535 -0.00073 0.00000 -0.04016 -0.04004 -0.61539 D5 -2.89579 0.00057 0.00000 0.01848 0.01842 -2.87737 D6 -0.29231 -0.00036 0.00000 -0.01546 -0.01540 -0.30771 D7 0.57555 0.00070 0.00000 0.03980 0.03969 0.61523 D8 -3.10415 -0.00023 0.00000 0.00586 0.00586 -3.09829 D9 -0.29261 -0.00035 0.00000 -0.01532 -0.01526 -0.30787 D10 -2.89618 0.00058 0.00000 0.01869 0.01863 -2.87754 D11 -3.10443 -0.00023 0.00000 0.00598 0.00598 -3.09844 D12 0.57519 0.00070 0.00000 0.03999 0.03987 0.61507 D13 2.89557 -0.00059 0.00000 -0.01865 -0.01859 2.87698 D14 0.29259 0.00034 0.00000 0.01533 0.01527 0.30786 D15 -0.57576 -0.00072 0.00000 -0.03995 -0.03983 -0.61560 D16 3.10444 0.00021 0.00000 -0.00597 -0.00597 3.09847 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.041795 0.001800 NO RMS Displacement 0.018341 0.001200 NO Predicted change in Energy=-1.067394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420441 0.000852 -0.307883 2 1 0 -1.794476 0.001150 -1.316513 3 6 0 -0.996653 1.205099 0.233811 4 1 0 -1.307354 2.124065 -0.230381 5 1 0 -0.855171 1.276633 1.296757 6 6 0 -0.998212 -1.203688 0.233731 7 1 0 -0.856608 -1.275572 1.296644 8 1 0 -1.309730 -2.122324 -0.230565 9 6 0 1.420439 -0.001076 0.307878 10 1 0 1.794463 -0.001353 1.316518 11 6 0 0.996565 -1.204999 -0.233790 12 1 0 1.306943 -2.124088 0.230377 13 1 0 0.854726 -1.276555 -1.296675 14 6 0 0.998355 1.203817 -0.233688 15 1 0 0.857126 1.275821 -1.296641 16 1 0 1.310271 2.122251 0.230741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075750 0.000000 3 C 1.386810 2.118849 0.000000 4 H 2.127635 2.433873 1.075411 0.000000 5 H 2.126504 3.055868 1.074703 1.804095 0.000000 6 C 1.386556 2.118709 2.408787 3.374153 2.702310 7 H 2.126422 3.055848 2.702398 3.753999 2.552206 8 H 2.127466 2.433804 3.374227 4.246390 3.753965 9 C 2.906848 3.601990 2.702347 3.499543 2.790847 10 H 3.601984 4.451218 3.227709 4.065903 2.941802 11 C 2.702125 3.227537 3.162299 4.048545 3.453982 12 H 3.499101 4.065502 4.048462 5.009356 4.168549 13 H 2.790316 2.941292 3.453780 4.168427 4.020996 14 C 2.702444 3.227820 2.049051 2.482571 2.404812 15 H 2.791147 2.942137 2.404949 2.557616 3.107679 16 H 3.499606 4.066020 2.482554 2.657931 2.557459 6 7 8 9 10 6 C 0.000000 7 H 1.074711 0.000000 8 H 1.075411 1.804073 0.000000 9 C 2.702156 2.790510 3.499063 0.000000 10 H 3.227549 2.941464 4.065465 1.075755 0.000000 11 C 2.048832 2.404466 2.482034 1.386543 2.118693 12 H 2.482113 2.556923 2.656962 2.127455 2.433800 13 H 2.404336 3.107084 2.556714 2.126375 3.055818 14 C 3.162410 3.454008 4.048516 1.386800 2.118811 15 H 3.454313 4.021395 4.168833 2.126563 3.055875 16 H 4.048576 4.168539 5.009354 2.127582 2.433731 11 12 13 14 15 11 C 0.000000 12 H 1.075411 0.000000 13 H 1.074693 1.804079 0.000000 14 C 2.408816 3.374245 2.702372 0.000000 15 H 2.702510 3.754131 2.552377 1.074709 0.000000 16 H 3.374136 4.246340 3.753986 1.075411 1.804074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426943 0.000436 -0.276256 2 1 0 -1.823299 0.000600 -1.276326 3 6 0 -0.991568 1.204819 0.255862 4 1 0 -1.312770 2.123683 -0.201332 5 1 0 -0.826521 1.276423 1.315399 6 6 0 -0.992438 -1.203968 0.255867 7 1 0 -0.827230 -1.275782 1.315373 8 1 0 -1.313934 -2.122706 -0.201373 9 6 0 1.426919 -0.000663 0.276225 10 1 0 1.823264 -0.000805 1.276305 11 6 0 0.991457 -1.204721 -0.255864 12 1 0 1.312336 -2.123709 0.201310 13 1 0 0.826055 -1.276348 -1.315334 14 6 0 0.992559 1.204094 -0.255853 15 1 0 0.827725 1.276029 -1.315407 16 1 0 1.314456 2.122631 0.201511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051263 3.9510708 2.4426455 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 231.0571350913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619104133 A.U. after 10 cycles Convg = 0.5553D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002713044 0.000144252 -0.001354187 2 1 -0.000094849 -0.000003710 -0.000120087 3 6 0.001998419 0.001369992 0.001631978 4 1 0.000286271 0.000471004 0.000130843 5 1 -0.000289679 0.000129062 -0.000505527 6 6 0.001958538 -0.001524035 0.001719128 7 1 -0.000301251 -0.000116043 -0.000512673 8 1 0.000268483 -0.000469901 0.000134244 9 6 -0.002701410 0.000145687 0.001367744 10 1 0.000095010 -0.000006248 0.000117372 11 6 -0.001960996 -0.001520689 -0.001717501 12 1 -0.000275636 -0.000469459 -0.000133838 13 1 0.000308354 -0.000122996 0.000498018 14 6 -0.001999871 0.001380600 -0.001634554 15 1 0.000280463 0.000118076 0.000510836 16 1 -0.000284890 0.000474406 -0.000131796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713044 RMS 0.001084826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002366840 RMS 0.000829725 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 --- -0.04107 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01988 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32612 Eigenvalues --- 0.33102 0.33324 0.33638 0.34714 0.35721 Eigenvalues --- 0.36468 0.36482 0.36657 0.43861 0.44251 Eigenvalues --- 0.45391 0.459021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10992 0.10964 -0.15473 0.02921 R6 R7 R8 R9 R10 1 0.15577 -0.02901 -0.00652 -0.00127 0.15563 R11 R12 R13 R14 R15 1 0.37772 0.10128 0.21896 0.21890 -0.02916 R16 R17 R18 R19 R20 1 0.10124 0.00111 0.00640 -0.15475 -0.37711 R21 R22 R23 R24 R25 1 -0.21936 -0.10125 0.02916 -0.10130 -0.21930 R26 R27 R28 R29 R30 1 -0.00003 0.10962 -0.10989 0.00642 0.00109 R31 R32 A1 A2 A3 1 -0.00127 -0.00652 0.01025 -0.00998 -0.00039 A4 A5 A6 A7 A8 1 0.05654 0.05683 0.02679 -0.05668 -0.05653 A9 A10 A11 A12 A13 1 -0.02655 -0.00999 0.01024 -0.00038 -0.05656 A14 A15 A16 A17 A18 1 -0.05667 -0.02652 0.05684 0.05650 0.02685 D1 D2 D3 D4 D5 1 -0.15812 0.11440 -0.16045 0.11208 0.11404 D6 D7 D8 D9 D10 1 -0.15799 0.11239 -0.15964 -0.15806 0.11393 D11 D12 D13 D14 D15 1 -0.15967 0.11232 0.11454 -0.15804 0.11219 D16 1 -0.16040 RFO step: Lambda0=3.503110892D-10 Lambda=-1.09192134D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02463576 RMS(Int)= 0.00019293 Iteration 2 RMS(Cart)= 0.00012442 RMS(Int)= 0.00003109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R2 2.62069 0.00223 0.00000 0.00663 0.00666 2.62735 R3 2.62021 0.00236 0.00000 0.00690 0.00692 2.62713 R4 5.10628 -0.00118 0.00000 -0.08817 -0.08817 5.01810 R5 5.27293 0.00035 0.00000 -0.03819 -0.03824 5.23470 R6 5.10688 -0.00122 0.00000 -0.08838 -0.08839 5.01849 R7 5.27450 0.00033 0.00000 -0.03896 -0.03901 5.23549 R8 2.03223 0.00068 0.00000 0.00169 0.00170 2.03393 R9 2.03089 -0.00081 0.00000 -0.00344 -0.00344 2.02746 R10 5.10670 -0.00122 0.00000 -0.08818 -0.08819 5.01851 R11 3.87215 -0.00098 0.00000 -0.08784 -0.08775 3.78439 R12 4.54470 0.00036 0.00000 -0.02459 -0.02458 4.52011 R13 4.69135 -0.00071 0.00000 -0.09116 -0.09117 4.60018 R14 4.69138 -0.00071 0.00000 -0.09118 -0.09119 4.60019 R15 5.27394 0.00034 0.00000 -0.03839 -0.03844 5.23550 R16 4.54444 0.00036 0.00000 -0.02432 -0.02431 4.52012 R17 2.03091 -0.00084 0.00000 -0.00347 -0.00347 2.02744 R18 2.03223 0.00067 0.00000 0.00169 0.00169 2.03392 R19 5.10633 -0.00118 0.00000 -0.08826 -0.08826 5.01807 R20 3.87173 -0.00097 0.00000 -0.08800 -0.08791 3.78382 R21 4.69051 -0.00070 0.00000 -0.09081 -0.09082 4.59970 R22 4.54354 0.00040 0.00000 -0.02422 -0.02421 4.51933 R23 5.27330 0.00035 0.00000 -0.03858 -0.03863 5.23467 R24 4.54378 0.00039 0.00000 -0.02446 -0.02445 4.51933 R25 4.69037 -0.00070 0.00000 -0.09066 -0.09067 4.59969 R26 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R27 2.62019 0.00237 0.00000 0.00691 0.00694 2.62713 R28 2.62067 0.00223 0.00000 0.00664 0.00667 2.62734 R29 2.03223 0.00067 0.00000 0.00169 0.00169 2.03393 R30 2.03087 -0.00083 0.00000 -0.00344 -0.00343 2.02744 R31 2.03091 -0.00081 0.00000 -0.00346 -0.00345 2.02746 R32 2.03223 0.00068 0.00000 0.00170 0.00170 2.03393 A1 2.06263 -0.00047 0.00000 -0.00016 -0.00019 2.06244 A2 2.06277 -0.00048 0.00000 -0.00024 -0.00026 2.06251 A3 2.10451 0.00123 0.00000 -0.00216 -0.00214 2.10237 A4 2.07733 0.00034 0.00000 -0.00143 -0.00148 2.07584 A5 2.07643 0.00002 0.00000 -0.00138 -0.00141 2.07502 A6 1.99114 -0.00027 0.00000 -0.00550 -0.00555 1.98559 A7 2.07666 0.00001 0.00000 -0.00159 -0.00162 2.07504 A8 2.07742 0.00034 0.00000 -0.00149 -0.00155 2.07587 A9 1.99109 -0.00026 0.00000 -0.00548 -0.00554 1.98555 A10 2.06276 -0.00048 0.00000 -0.00022 -0.00025 2.06251 A11 2.06258 -0.00046 0.00000 -0.00012 -0.00015 2.06243 A12 2.10458 0.00123 0.00000 -0.00221 -0.00219 2.10239 A13 2.07742 0.00034 0.00000 -0.00149 -0.00155 2.07587 A14 2.07662 0.00002 0.00000 -0.00156 -0.00159 2.07504 A15 1.99113 -0.00026 0.00000 -0.00551 -0.00557 1.98556 A16 2.07653 0.00001 0.00000 -0.00146 -0.00149 2.07504 A17 2.07725 0.00035 0.00000 -0.00137 -0.00143 2.07583 A18 1.99110 -0.00027 0.00000 -0.00546 -0.00551 1.98558 D1 0.30802 -0.00011 0.00000 0.01042 0.01042 0.31844 D2 2.87718 -0.00002 0.00000 -0.00699 -0.00700 2.87018 D3 3.09863 0.00068 0.00000 0.00228 0.00226 3.10089 D4 -0.61539 0.00077 0.00000 -0.01513 -0.01516 -0.63056 D5 -2.87737 0.00000 0.00000 0.00696 0.00696 -2.87040 D6 -0.30771 0.00010 0.00000 -0.01095 -0.01096 -0.31866 D7 0.61523 -0.00079 0.00000 0.01508 0.01511 0.63035 D8 -3.09829 -0.00070 0.00000 -0.00283 -0.00281 -3.10110 D9 -0.30787 0.00010 0.00000 -0.01077 -0.01078 -0.31865 D10 -2.87754 0.00000 0.00000 0.00713 0.00714 -2.87040 D11 -3.09844 -0.00069 0.00000 -0.00265 -0.00263 -3.10107 D12 0.61507 -0.00079 0.00000 0.01526 0.01529 0.63036 D13 2.87698 -0.00002 0.00000 -0.00680 -0.00681 2.87017 D14 0.30786 -0.00011 0.00000 0.01057 0.01057 0.31844 D15 -0.61560 0.00077 0.00000 -0.01494 -0.01497 -0.63057 D16 3.09847 0.00069 0.00000 0.00242 0.00240 3.10088 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.077178 0.001800 NO RMS Displacement 0.024690 0.001200 NO Predicted change in Energy=-5.546689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393074 0.000898 -0.304902 2 1 0 -1.753635 0.001190 -1.318550 3 6 0 -0.970842 1.207449 0.241889 4 1 0 -1.280846 2.127014 -0.223666 5 1 0 -0.850168 1.280517 1.305459 6 6 0 -0.972318 -1.206104 0.241742 7 1 0 -0.851540 -1.279369 1.305279 8 1 0 -1.283564 -2.125275 -0.223754 9 6 0 1.393103 -0.001033 0.304926 10 1 0 1.753663 -0.001333 1.318575 11 6 0 0.970721 -1.207407 -0.241843 12 1 0 1.280715 -2.127046 0.223564 13 1 0 0.849843 -1.280395 -1.305385 14 6 0 0.972504 1.206152 -0.241713 15 1 0 0.851925 1.279543 -1.305272 16 1 0 1.283758 2.125231 0.223971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.390333 2.121979 0.000000 4 H 2.130625 2.437504 1.076310 0.000000 5 H 2.127307 3.055872 1.072885 1.800073 0.000000 6 C 1.390219 2.121915 2.413554 3.379567 2.707342 7 H 2.127211 3.055828 2.707267 3.758380 2.559886 8 H 2.130537 2.437498 3.379596 4.252290 3.758422 9 C 2.852136 3.540853 2.655680 3.458034 2.770505 10 H 3.540853 4.388117 3.169122 4.014550 2.902282 11 C 2.655467 3.168930 3.136110 4.023462 3.449571 12 H 3.457828 4.014322 4.023519 4.985844 4.162047 13 H 2.770082 2.901850 3.449394 4.161777 4.032965 14 C 2.655672 3.169124 2.002615 2.434317 2.391945 15 H 2.770504 2.902293 2.391941 2.537083 3.116574 16 H 3.458024 4.014558 2.434310 2.603378 2.537085 6 7 8 9 10 6 C 0.000000 7 H 1.072878 0.000000 8 H 1.076306 1.800040 0.000000 9 C 2.655448 2.770067 3.457810 0.000000 10 H 3.168914 2.901832 4.014306 1.075866 0.000000 11 C 2.002313 2.391526 2.434052 1.390216 2.121913 12 H 2.434055 2.536764 2.603003 2.130536 2.437495 13 H 2.391525 3.116130 2.536764 2.127205 3.055824 14 C 3.136087 3.449367 4.023502 1.390329 2.121964 15 H 3.449573 4.032963 4.162064 2.127318 3.055871 16 H 4.023430 4.161733 4.985820 2.130611 2.437466 11 12 13 14 15 11 C 0.000000 12 H 1.076307 0.000000 13 H 1.072875 1.800043 0.000000 14 C 2.413559 3.379599 2.707279 0.000000 15 H 2.707381 3.758463 2.559939 1.072885 0.000000 16 H 3.379563 4.252278 3.758390 1.076311 1.800069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397855 -0.000280 0.282269 2 1 0 1.774821 -0.000351 1.289931 3 6 0 0.967813 1.206656 -0.257540 4 1 0 1.286102 2.125934 0.202965 5 1 0 0.829954 1.279889 -1.319008 6 6 0 0.967273 -1.206898 -0.257530 7 1 0 0.829188 -1.279997 -1.318970 8 1 0 1.285264 -2.126356 0.202809 9 6 0 -1.397853 0.000154 -0.282258 10 1 0 -1.774817 0.000216 -1.289921 11 6 0 -0.967662 -1.206606 0.257527 12 1 0 -1.285938 -2.125957 -0.202830 13 1 0 -0.829599 -1.279759 1.318964 14 6 0 -0.967428 1.206954 0.257540 15 1 0 -0.829541 1.280179 1.319004 16 1 0 -1.285431 2.126320 -0.202988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800660 4.1005450 2.4973585 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 232.3797349803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619105310 A.U. after 12 cycles Convg = 0.5067D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003094322 0.000103279 0.000873468 2 1 -0.000082367 -0.000001112 0.000096976 3 6 -0.001490894 -0.000628598 -0.003333928 4 1 -0.000618833 -0.000208311 0.000246687 5 1 0.000787032 -0.000019395 0.001029762 6 6 -0.001474567 0.000533368 -0.003268494 7 1 0.000766068 0.000017362 0.001039733 8 1 -0.000618931 0.000205632 0.000242953 9 6 0.003097139 0.000098873 -0.000868413 10 1 0.000082363 -0.000002326 -0.000097683 11 6 0.001472681 0.000531219 0.003268550 12 1 0.000619259 0.000205505 -0.000243719 13 1 -0.000766220 0.000017687 -0.001041296 14 6 0.001489638 -0.000624096 0.003332980 15 1 -0.000786599 -0.000020126 -0.001030075 16 1 0.000618553 -0.000208963 -0.000247502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333928 RMS 0.001315835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001792956 RMS 0.000823462 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 --- -0.04100 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02111 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02850 0.03140 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 0.15893 0.18968 0.32312 0.32426 Eigenvalues --- 0.32733 0.32915 0.33558 0.34655 0.35644 Eigenvalues --- 0.36473 0.36482 0.36705 0.43873 0.44640 Eigenvalues --- 0.45292 0.458711000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00003 0.11012 -0.10987 0.15464 -0.02838 R6 R7 R8 R9 R10 1 -0.15493 0.02867 0.00654 0.00146 -0.15479 R11 R12 R13 R14 R15 1 -0.37713 -0.10177 -0.21944 -0.21938 0.02882 R16 R17 R18 R19 R20 1 -0.10176 -0.00129 -0.00642 0.15466 0.37751 R21 R22 R23 R24 R25 1 0.22079 0.10233 -0.02831 0.10236 0.22072 R26 R27 R28 R29 R30 1 0.00003 -0.10985 0.11009 -0.00644 -0.00128 R31 R32 A1 A2 A3 1 0.00146 0.00654 -0.01012 0.00982 0.00044 A4 A5 A6 A7 A8 1 -0.05824 -0.05779 -0.02798 0.05772 0.05830 A9 A10 A11 A12 A13 1 0.02785 0.00983 -0.01011 0.00044 0.05833 A14 A15 A16 A17 A18 1 0.05770 0.02782 -0.05779 -0.05820 -0.02804 D1 D2 D3 D4 D5 1 0.15715 -0.11390 0.15957 -0.11148 -0.11361 D6 D7 D8 D9 D10 1 0.15713 -0.11203 0.15872 0.15720 -0.11351 D11 D12 D13 D14 D15 1 0.15874 -0.11196 -0.11404 0.15706 -0.11158 D16 1 0.15953 RFO step: Lambda0=1.085259102D-08 Lambda=-5.00236945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01488718 RMS(Int)= 0.00010036 Iteration 2 RMS(Cart)= 0.00008124 RMS(Int)= 0.00003821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R2 2.62735 -0.00136 0.00000 -0.00106 -0.00103 2.62632 R3 2.62713 -0.00126 0.00000 -0.00097 -0.00094 2.62619 R4 5.01810 0.00160 0.00000 0.03152 0.03148 5.04958 R5 5.23470 -0.00033 0.00000 -0.00408 -0.00408 5.23061 R6 5.01849 0.00158 0.00000 0.03145 0.03141 5.04990 R7 5.23549 -0.00034 0.00000 -0.00428 -0.00429 5.23121 R8 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R9 2.02746 0.00179 0.00000 0.00367 0.00369 2.03115 R10 5.01851 0.00158 0.00000 0.03145 0.03141 5.04992 R11 3.78439 0.00042 0.00000 0.00632 0.00650 3.79090 R12 4.52011 -0.00104 0.00000 -0.03359 -0.03362 4.48649 R13 4.60018 0.00097 0.00000 0.02472 0.02469 4.62487 R14 4.60019 0.00097 0.00000 0.02469 0.02467 4.62486 R15 5.23550 -0.00034 0.00000 -0.00422 -0.00422 5.23127 R16 4.52012 -0.00105 0.00000 -0.03355 -0.03358 4.48654 R17 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R18 2.03392 -0.00066 0.00000 -0.00102 -0.00100 2.03292 R19 5.01807 0.00160 0.00000 0.03154 0.03150 5.04957 R20 3.78382 0.00041 0.00000 0.00678 0.00696 3.79079 R21 4.59970 0.00096 0.00000 0.02482 0.02480 4.62450 R22 4.51933 -0.00102 0.00000 -0.03275 -0.03279 4.48654 R23 5.23467 -0.00033 0.00000 -0.00412 -0.00412 5.23055 R24 4.51933 -0.00102 0.00000 -0.03280 -0.03283 4.48650 R25 4.59969 0.00096 0.00000 0.02486 0.02483 4.62453 R26 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R27 2.62713 -0.00126 0.00000 -0.00097 -0.00093 2.62619 R28 2.62734 -0.00136 0.00000 -0.00105 -0.00102 2.62632 R29 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R30 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R31 2.02746 0.00179 0.00000 0.00367 0.00369 2.03115 R32 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 A1 2.06244 0.00034 0.00000 0.00051 0.00051 2.06296 A2 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A3 2.10237 -0.00084 0.00000 -0.00165 -0.00166 2.10071 A4 2.07584 0.00001 0.00000 0.00078 0.00077 2.07661 A5 2.07502 -0.00020 0.00000 -0.00160 -0.00161 2.07341 A6 1.98559 0.00000 0.00000 -0.00042 -0.00042 1.98517 A7 2.07504 -0.00020 0.00000 -0.00156 -0.00158 2.07346 A8 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A9 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98516 A10 2.06251 0.00033 0.00000 0.00053 0.00053 2.06303 A11 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A12 2.10239 -0.00084 0.00000 -0.00166 -0.00167 2.10072 A13 2.07587 0.00001 0.00000 0.00081 0.00079 2.07667 A14 2.07504 -0.00020 0.00000 -0.00156 -0.00157 2.07346 A15 1.98556 0.00000 0.00000 -0.00040 -0.00040 1.98516 A16 2.07504 -0.00020 0.00000 -0.00162 -0.00163 2.07341 A17 2.07583 0.00002 0.00000 0.00080 0.00078 2.07661 A18 1.98558 0.00000 0.00000 -0.00041 -0.00041 1.98517 D1 0.31844 0.00014 0.00000 -0.00050 -0.00047 0.31797 D2 2.87018 -0.00020 0.00000 -0.00288 -0.00290 2.86728 D3 3.10089 -0.00032 0.00000 -0.00228 -0.00227 3.09862 D4 -0.63056 -0.00066 0.00000 -0.00467 -0.00470 -0.63526 D5 -2.87040 0.00019 0.00000 0.00287 0.00289 -2.86751 D6 -0.31866 -0.00015 0.00000 0.00066 0.00064 -0.31802 D7 0.63035 0.00065 0.00000 0.00466 0.00469 0.63504 D8 -3.10110 0.00031 0.00000 0.00245 0.00244 -3.09865 D9 -0.31865 -0.00015 0.00000 0.00068 0.00066 -0.31799 D10 -2.87040 0.00019 0.00000 0.00291 0.00293 -2.86748 D11 -3.10107 0.00031 0.00000 0.00247 0.00246 -3.09862 D12 0.63036 0.00065 0.00000 0.00469 0.00472 0.63508 D13 2.87017 -0.00020 0.00000 -0.00284 -0.00287 2.86731 D14 0.31844 0.00014 0.00000 -0.00048 -0.00045 0.31798 D15 -0.63057 -0.00066 0.00000 -0.00463 -0.00466 -0.63523 D16 3.10088 -0.00032 0.00000 -0.00226 -0.00225 3.09863 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.054777 0.001800 NO RMS Displacement 0.014877 0.001200 NO Predicted change in Energy=-2.527508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407073 0.000899 -0.310274 2 1 0 -1.782616 0.001132 -1.318419 3 6 0 -0.975484 1.206433 0.230035 4 1 0 -1.290226 2.126354 -0.230357 5 1 0 -0.841888 1.278604 1.294094 6 6 0 -0.977031 -1.205073 0.230119 7 1 0 -0.843320 -1.277311 1.294148 8 1 0 -1.292934 -2.124676 -0.230127 9 6 0 1.407105 -0.001050 0.310309 10 1 0 1.782649 -0.001442 1.318454 11 6 0 0.975431 -1.206375 -0.230224 12 1 0 1.290067 -2.126457 0.229933 13 1 0 0.841650 -1.278318 -1.294265 14 6 0 0.977147 1.205131 -0.229852 15 1 0 0.843620 1.277612 -1.293898 16 1 0 1.293144 2.124571 0.230643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075820 0.000000 3 C 1.389789 2.121774 0.000000 4 H 2.130164 2.437806 1.075769 0.000000 5 H 2.127431 3.056490 1.074839 1.801010 0.000000 6 C 1.389722 2.121760 2.411506 3.377652 2.705357 7 H 2.127395 3.056501 2.705326 3.756165 2.555916 8 H 2.130146 2.437874 3.377693 4.251031 3.756196 9 C 2.881791 3.581491 2.672300 3.477608 2.768270 10 H 3.581492 4.434436 3.201705 4.045849 2.920155 11 C 2.672123 3.201416 3.136806 4.029923 3.435304 12 H 3.477360 4.045418 4.029997 4.995616 4.155973 13 H 2.767922 2.919649 3.435033 4.155549 4.008959 14 C 2.672292 3.201700 2.006057 2.447372 2.374173 15 H 2.768236 2.920123 2.374148 2.530767 3.088470 16 H 3.477606 4.045848 2.447377 2.624181 2.530800 6 7 8 9 10 6 C 0.000000 7 H 1.074828 0.000000 8 H 1.075775 1.800998 0.000000 9 C 2.672116 2.767887 3.477365 0.000000 10 H 3.201411 2.919615 4.045422 1.075821 0.000000 11 C 2.005997 2.374153 2.447194 1.389721 2.121761 12 H 2.447178 2.530799 2.623653 2.130143 2.437869 13 H 2.374175 3.088528 2.530842 2.127395 3.056501 14 C 3.136792 3.434996 4.029998 1.389788 2.121770 15 H 3.435276 4.008913 4.155964 2.127433 3.056492 16 H 4.029916 4.155517 4.995619 2.130164 2.437802 11 12 13 14 15 11 C 0.000000 12 H 1.075775 0.000000 13 H 1.074828 1.800999 0.000000 14 C 2.411507 3.377691 2.705338 0.000000 15 H 2.705359 3.756203 2.555931 1.074838 0.000000 16 H 3.377653 4.251029 3.756174 1.075769 1.801011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415141 -0.000173 0.271214 2 1 0 1.818454 -0.000284 1.268575 3 6 0 0.969664 1.205718 -0.256889 4 1 0 1.297724 2.125374 0.194650 5 1 0 0.806711 1.278055 -1.316838 6 6 0 0.969394 -1.205788 -0.257113 7 1 0 0.806220 -1.277861 -1.317035 8 1 0 1.297228 -2.125657 0.194171 9 6 0 -1.415142 0.000028 -0.271211 10 1 0 -1.818456 -0.000020 -1.268572 11 6 0 -0.969573 -1.205654 0.257113 12 1 0 -1.297521 -2.125471 -0.194194 13 1 0 -0.806436 -1.277763 1.317039 14 6 0 -0.969485 1.205853 0.256888 15 1 0 -0.806494 1.278168 1.316832 16 1 0 -1.297421 2.125558 -0.194644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991846 4.0566821 2.4790899 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 232.0588506079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619248103 A.U. after 10 cycles Convg = 0.6393D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000732645 0.000042942 -0.000416544 2 1 0.000041702 -0.000004694 -0.000058990 3 6 -0.000550262 0.000102862 0.002027327 4 1 -0.000092708 0.000183661 -0.000105796 5 1 -0.000776794 0.000036280 -0.000290351 6 6 -0.000560624 -0.000149063 0.002020343 7 1 -0.000777220 -0.000033617 -0.000283699 8 1 -0.000099089 -0.000177572 -0.000104710 9 6 -0.000732140 0.000045077 0.000417892 10 1 -0.000041935 -0.000004971 0.000058655 11 6 0.000559896 -0.000150827 -0.002020408 12 1 0.000100129 -0.000177717 0.000103907 13 1 0.000775345 -0.000034569 0.000284291 14 6 0.000549612 0.000104120 -0.002027306 15 1 0.000778931 0.000034978 0.000289756 16 1 0.000092514 0.000183109 0.000105633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027327 RMS 0.000678225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000932738 RMS 0.000379919 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 --- -0.04095 0.00798 0.01610 0.01725 0.01742 Eigenvalues --- 0.02019 0.02069 0.02111 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02852 0.03155 Eigenvalues --- 0.05365 0.09605 0.13049 0.13460 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32250 0.32481 Eigenvalues --- 0.32945 0.33173 0.33565 0.34653 0.35681 Eigenvalues --- 0.36481 0.36484 0.37593 0.43833 0.45288 Eigenvalues --- 0.45353 0.458471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11001 -0.10974 0.15487 -0.02832 R6 R7 R8 R9 R10 1 -0.15508 0.02854 0.00642 0.00132 -0.15494 R11 R12 R13 R14 R15 1 -0.37775 -0.10149 -0.21901 -0.21894 0.02870 R16 R17 R18 R19 R20 1 -0.10148 -0.00123 -0.00629 0.15489 0.37812 R21 R22 R23 R24 R25 1 0.22049 0.10192 -0.02825 0.10196 0.22042 R26 R27 R28 R29 R30 1 0.00003 -0.10972 0.10998 -0.00631 -0.00122 R31 R32 A1 A2 A3 1 0.00132 0.00643 -0.01010 0.00984 0.00042 A4 A5 A6 A7 A8 1 -0.05772 -0.05826 -0.02858 0.05816 0.05775 A9 A10 A11 A12 A13 1 0.02842 0.00984 -0.01009 0.00042 0.05777 A14 A15 A16 A17 A18 1 0.05815 0.02839 -0.05827 -0.05768 -0.02864 D1 D2 D3 D4 D5 1 0.15734 -0.11355 0.15979 -0.11110 -0.11323 D6 D7 D8 D9 D10 1 0.15729 -0.11164 0.15888 0.15736 -0.11312 D11 D12 D13 D14 D15 1 0.15890 -0.11158 -0.11369 0.15726 -0.11119 D16 1 0.15976 RFO step: Lambda0=4.009293245D-11 Lambda=-1.60429883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00755210 RMS(Int)= 0.00002472 Iteration 2 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62632 0.00042 0.00000 -0.00080 -0.00080 2.62552 R3 2.62619 0.00044 0.00000 -0.00079 -0.00079 2.62541 R4 5.04958 -0.00045 0.00000 0.01042 0.01041 5.05999 R5 5.23061 0.00029 0.00000 0.01766 0.01768 5.24829 R6 5.04990 -0.00046 0.00000 0.01037 0.01036 5.06026 R7 5.23121 0.00028 0.00000 0.01763 0.01764 5.24885 R8 2.03291 0.00028 0.00000 0.00034 0.00034 2.03324 R9 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R10 5.04992 -0.00046 0.00000 0.01033 0.01031 5.06023 R11 3.79090 0.00021 0.00000 0.03071 0.03072 3.82162 R12 4.48649 0.00087 0.00000 0.03641 0.03639 4.52288 R13 4.62487 -0.00008 0.00000 0.02321 0.02321 4.64808 R14 4.62486 -0.00008 0.00000 0.02322 0.02322 4.64808 R15 5.23127 0.00028 0.00000 0.01749 0.01751 5.24878 R16 4.48654 0.00087 0.00000 0.03633 0.03632 4.52286 R17 2.03113 -0.00093 0.00000 -0.00148 -0.00148 2.02965 R18 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R19 5.04957 -0.00045 0.00000 0.01044 0.01042 5.05999 R20 3.79079 0.00021 0.00000 0.03055 0.03056 3.82134 R21 4.62450 -0.00008 0.00000 0.02324 0.02324 4.64774 R22 4.48654 0.00086 0.00000 0.03599 0.03597 4.52252 R23 5.23055 0.00030 0.00000 0.01775 0.01777 5.24832 R24 4.48650 0.00086 0.00000 0.03605 0.03603 4.52253 R25 4.62453 -0.00008 0.00000 0.02322 0.02322 4.64775 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62619 0.00045 0.00000 -0.00079 -0.00079 2.62540 R28 2.62632 0.00042 0.00000 -0.00080 -0.00080 2.62552 R29 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R30 2.03113 -0.00093 0.00000 -0.00148 -0.00148 2.02965 R31 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R32 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 A1 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A2 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A3 2.10071 0.00017 0.00000 0.00342 0.00339 2.10411 A4 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A5 2.07341 0.00007 0.00000 0.00143 0.00142 2.07483 A6 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 A7 2.07346 0.00006 0.00000 0.00141 0.00140 2.07486 A8 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A9 1.98516 0.00006 0.00000 0.00151 0.00151 1.98667 A10 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06275 A11 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06268 A12 2.10072 0.00017 0.00000 0.00343 0.00340 2.10411 A13 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A14 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A15 1.98516 0.00006 0.00000 0.00152 0.00151 1.98667 A16 2.07341 0.00007 0.00000 0.00144 0.00143 2.07484 A17 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07691 A18 1.98517 0.00005 0.00000 0.00151 0.00151 1.98669 D1 0.31797 -0.00004 0.00000 -0.00324 -0.00324 0.31473 D2 2.86728 0.00008 0.00000 0.00317 0.00318 2.87046 D3 3.09862 0.00020 0.00000 0.00554 0.00555 3.10416 D4 -0.63526 0.00032 0.00000 0.01195 0.01196 -0.62329 D5 -2.86751 -0.00009 0.00000 -0.00308 -0.00308 -2.87059 D6 -0.31802 0.00004 0.00000 0.00322 0.00322 -0.31480 D7 0.63504 -0.00033 0.00000 -0.01186 -0.01187 0.62317 D8 -3.09865 -0.00021 0.00000 -0.00556 -0.00557 -3.10422 D9 -0.31799 0.00004 0.00000 0.00319 0.00319 -0.31480 D10 -2.86748 -0.00009 0.00000 -0.00312 -0.00313 -2.87060 D11 -3.09862 -0.00021 0.00000 -0.00560 -0.00561 -3.10422 D12 0.63508 -0.00033 0.00000 -0.01191 -0.01192 0.62315 D13 2.86731 0.00008 0.00000 0.00312 0.00313 2.87044 D14 0.31798 -0.00004 0.00000 -0.00327 -0.00328 0.31471 D15 -0.63523 0.00032 0.00000 0.01191 0.01192 -0.62331 D16 3.09863 0.00020 0.00000 0.00551 0.00552 3.10414 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.017407 0.001800 NO RMS Displacement 0.007554 0.001200 NO Predicted change in Energy=-8.116998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406042 0.000924 -0.308235 2 1 0 -1.776859 0.001214 -1.318180 3 6 0 -0.982503 1.207225 0.235627 4 1 0 -1.296632 2.126664 -0.226559 5 1 0 -0.851004 1.278992 1.299179 6 6 0 -0.984057 -1.205889 0.235545 7 1 0 -0.852532 -1.277872 1.299076 8 1 0 -1.299381 -2.124924 -0.226628 9 6 0 1.406069 -0.001013 0.308270 10 1 0 1.776882 -0.001334 1.318217 11 6 0 0.982448 -1.207193 -0.235643 12 1 0 1.296523 -2.126706 0.226429 13 1 0 0.850817 -1.278874 -1.299179 14 6 0 0.984176 1.205926 -0.235455 15 1 0 0.852791 1.278016 -1.299001 16 1 0 1.299546 2.124878 0.226856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 C 1.389365 2.121269 0.000000 4 H 2.130120 2.437169 1.075946 0.000000 5 H 2.127276 3.056222 1.074051 1.801391 0.000000 6 C 1.389305 2.121248 2.413115 3.378928 2.706226 7 H 2.127238 3.056218 2.706201 3.757080 2.556865 8 H 2.130086 2.437198 3.378951 4.251589 3.757097 9 C 2.878897 3.574405 2.677759 3.481040 2.777533 10 H 3.574403 4.424892 3.201066 4.044898 2.923249 11 C 2.677630 3.200923 3.148419 4.038426 3.449397 12 H 3.480881 4.044692 4.038458 5.002080 4.166707 13 H 2.777277 2.922955 3.449259 4.166502 4.023722 14 C 2.677773 3.201084 2.022313 2.459659 2.393393 15 H 2.777572 2.923295 2.393407 2.547617 3.107001 16 H 3.481050 4.044917 2.459657 2.635475 2.547601 6 7 8 9 10 6 C 0.000000 7 H 1.074047 0.000000 8 H 1.075946 1.801373 0.000000 9 C 2.677632 2.777290 3.480887 0.000000 10 H 3.200924 2.922967 4.044697 1.075870 0.000000 11 C 2.022167 2.393221 2.459483 1.389304 2.121249 12 H 2.459477 2.547454 2.635143 2.130087 2.437202 13 H 2.393212 3.106819 2.547453 2.127235 3.056218 14 C 3.148434 3.449280 4.038474 1.389363 2.121263 15 H 3.449439 4.023766 4.166753 2.127286 3.056224 16 H 4.038432 4.166510 5.002089 2.130115 2.437150 11 12 13 14 15 11 C 0.000000 12 H 1.075946 0.000000 13 H 1.074046 1.801376 0.000000 14 C 2.413119 3.378955 2.706201 0.000000 15 H 2.706253 3.757123 2.556891 1.074052 0.000000 16 H 3.378928 4.251586 3.757083 1.075947 1.801389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412368 0.000077 0.277912 2 1 0 1.804841 0.000092 1.279640 3 6 0 0.977934 1.206657 -0.256656 4 1 0 1.302485 2.125885 0.198698 5 1 0 0.823612 1.278559 -1.317128 6 6 0 0.978058 -1.206458 -0.256706 7 1 0 0.823625 -1.278306 -1.317162 8 1 0 1.302714 -2.125704 0.198534 9 6 0 -1.412364 -0.000162 -0.277910 10 1 0 -1.804834 -0.000210 -1.279640 11 6 0 -0.977848 -1.206622 0.256708 12 1 0 -1.302342 -2.125925 -0.198534 13 1 0 -0.823393 -1.278439 1.317161 14 6 0 -0.978148 1.206497 0.256656 15 1 0 -0.823855 1.278452 1.317129 16 1 0 -1.302853 2.125661 -0.198721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887076 4.0302706 2.4697437 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 231.7035229572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321061 A.U. after 9 cycles Convg = 0.7029D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121532 0.000050751 0.000070795 2 1 0.000040697 -0.000002487 -0.000002266 3 6 0.000079197 -0.000275092 -0.000155492 4 1 0.000072789 0.000029308 -0.000039386 5 1 0.000035749 0.000010427 0.000125823 6 6 0.000085778 0.000226297 -0.000131366 7 1 0.000027124 -0.000009194 0.000130098 8 1 0.000069386 -0.000029037 -0.000040847 9 6 0.000123488 0.000049824 -0.000069921 10 1 -0.000041001 -0.000003100 0.000001819 11 6 -0.000086512 0.000226258 0.000131753 12 1 -0.000068997 -0.000028675 0.000040363 13 1 -0.000026376 -0.000009834 -0.000130755 14 6 -0.000080343 -0.000273203 0.000155348 15 1 -0.000036536 0.000008884 -0.000124805 16 1 -0.000072913 0.000028874 0.000038841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275092 RMS 0.000103209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192539 RMS 0.000073283 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 --- -0.04102 0.00902 0.01611 0.01725 0.01743 Eigenvalues --- 0.02041 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05368 0.09750 0.13067 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19018 0.32295 0.32498 Eigenvalues --- 0.32918 0.33137 0.33629 0.34669 0.35679 Eigenvalues --- 0.36481 0.36484 0.37594 0.43860 0.45352 Eigenvalues --- 0.45415 0.458941000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.00003 -0.11000 0.10975 -0.15429 0.02879 R6 R7 R8 R9 R10 1 0.15525 -0.02856 -0.00652 -0.00134 0.15511 R11 R12 R13 R14 R15 1 0.37786 0.10187 0.21970 0.21963 -0.02872 R16 R17 R18 R19 R20 1 0.10185 0.00124 0.00635 -0.15430 -0.37710 R21 R22 R23 R24 R25 1 -0.21986 -0.10167 0.02872 -0.10170 -0.21979 R26 R27 R28 R29 R30 1 -0.00003 0.10973 -0.10998 0.00637 0.00123 R31 R32 A1 A2 A3 1 -0.00134 -0.00652 0.01021 -0.00998 -0.00031 A4 A5 A6 A7 A8 1 0.05764 0.05767 0.02786 -0.05756 -0.05764 A9 A10 A11 A12 A13 1 -0.02769 -0.00998 0.01020 -0.00030 -0.05766 A14 A15 A16 A17 A18 1 -0.05755 -0.02766 0.05768 0.05760 0.02792 D1 D2 D3 D4 D5 1 -0.15765 0.11393 -0.15984 0.11174 0.11362 D6 D7 D8 D9 D10 1 -0.15744 0.11183 -0.15923 -0.15751 0.11351 D11 D12 D13 D14 D15 1 -0.15925 0.11177 0.11407 -0.15757 0.11184 D16 1 -0.15980 RFO step: Lambda0=1.948042585D-09 Lambda=-3.13363424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114166 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62552 -0.00019 0.00000 -0.00024 -0.00025 2.62527 R3 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R4 5.05999 0.00002 0.00000 -0.00125 -0.00125 5.05874 R5 5.24829 -0.00005 0.00000 -0.00059 -0.00059 5.24770 R6 5.06026 0.00001 0.00000 -0.00140 -0.00140 5.05886 R7 5.24885 -0.00006 0.00000 -0.00083 -0.00083 5.24803 R8 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R9 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R10 5.06023 0.00001 0.00000 -0.00137 -0.00137 5.05886 R11 3.82162 0.00000 0.00000 -0.00298 -0.00298 3.81864 R12 4.52288 0.00001 0.00000 -0.00172 -0.00172 4.52116 R13 4.64808 -0.00006 0.00000 -0.00476 -0.00476 4.64332 R14 4.64808 -0.00006 0.00000 -0.00476 -0.00476 4.64332 R15 5.24878 -0.00006 0.00000 -0.00077 -0.00077 5.24801 R16 4.52286 0.00001 0.00000 -0.00171 -0.00171 4.52115 R17 2.02965 0.00014 0.00000 0.00039 0.00039 2.03005 R18 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R19 5.05999 0.00002 0.00000 -0.00126 -0.00126 5.05873 R20 3.82134 0.00000 0.00000 -0.00280 -0.00280 3.81854 R21 4.64774 -0.00006 0.00000 -0.00456 -0.00456 4.64318 R22 4.52252 0.00002 0.00000 -0.00152 -0.00152 4.52100 R23 5.24832 -0.00005 0.00000 -0.00061 -0.00061 5.24770 R24 4.52253 0.00002 0.00000 -0.00153 -0.00153 4.52100 R25 4.64775 -0.00006 0.00000 -0.00458 -0.00458 4.64317 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62540 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R28 2.62552 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R29 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R30 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R31 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R32 2.03325 0.00005 0.00000 0.00014 0.00014 2.03338 A1 2.06269 0.00007 0.00000 0.00017 0.00016 2.06286 A2 2.06274 0.00006 0.00000 0.00014 0.00014 2.06289 A3 2.10411 -0.00016 0.00000 -0.00113 -0.00113 2.10298 A4 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A5 2.07483 0.00002 0.00000 0.00001 0.00001 2.07483 A6 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A8 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A9 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A11 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A12 2.10411 -0.00016 0.00000 -0.00113 -0.00113 2.10298 A13 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A14 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A15 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A16 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A17 2.07691 0.00000 0.00000 0.00011 0.00011 2.07703 A18 1.98669 -0.00002 0.00000 -0.00003 -0.00003 1.98665 D1 0.31473 0.00001 0.00000 0.00066 0.00066 0.31539 D2 2.87046 0.00003 0.00000 0.00080 0.00080 2.87125 D3 3.10416 -0.00009 0.00000 -0.00189 -0.00189 3.10227 D4 -0.62329 -0.00007 0.00000 -0.00176 -0.00176 -0.62505 D5 -2.87059 -0.00003 0.00000 -0.00077 -0.00077 -2.87136 D6 -0.31480 -0.00002 0.00000 -0.00062 -0.00062 -0.31542 D7 0.62317 0.00006 0.00000 0.00179 0.00179 0.62496 D8 -3.10422 0.00008 0.00000 0.00193 0.00193 -3.10229 D9 -0.31480 -0.00002 0.00000 -0.00063 -0.00063 -0.31542 D10 -2.87060 -0.00003 0.00000 -0.00075 -0.00075 -2.87136 D11 -3.10422 0.00008 0.00000 0.00193 0.00193 -3.10230 D12 0.62315 0.00006 0.00000 0.00180 0.00180 0.62495 D13 2.87044 0.00003 0.00000 0.00081 0.00081 2.87124 D14 0.31471 0.00001 0.00000 0.00068 0.00068 0.31538 D15 -0.62331 -0.00007 0.00000 -0.00175 -0.00175 -0.62506 D16 3.10414 -0.00008 0.00000 -0.00188 -0.00188 3.10226 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-1.565474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406309 0.000945 -0.308150 2 1 0 -1.776171 0.001238 -1.318430 3 6 0 -0.981685 1.206731 0.235678 4 1 0 -1.294573 2.126582 -0.226697 5 1 0 -0.850377 1.278469 1.299465 6 6 0 -0.983283 -1.205403 0.235586 7 1 0 -0.851979 -1.277373 1.299356 8 1 0 -1.297384 -2.124830 -0.226814 9 6 0 1.406337 -0.000998 0.308189 10 1 0 1.776200 -0.001320 1.318468 11 6 0 0.981677 -1.206710 -0.235685 12 1 0 1.294536 -2.126613 0.226609 13 1 0 0.850272 -1.278378 -1.299462 14 6 0 0.983349 1.205425 -0.235500 15 1 0 0.852147 1.277471 -1.299279 16 1 0 1.297484 2.124796 0.226987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389235 2.121243 0.000000 4 H 2.130130 2.437397 1.076019 0.000000 5 H 2.127335 3.056434 1.074258 1.801604 0.000000 6 C 1.389200 2.121232 2.412134 3.378274 2.705387 7 H 2.127312 3.056433 2.705366 3.756546 2.555842 8 H 2.130118 2.437423 3.378292 4.251413 3.756565 9 C 2.879385 3.574109 2.677035 3.479600 2.777125 10 H 3.574110 4.424092 3.199649 4.042914 2.921837 11 C 2.676969 3.199563 3.146692 4.036364 3.448075 12 H 3.479517 4.042789 4.036390 4.999865 4.164884 13 H 2.776964 2.921641 3.447969 4.164726 4.022946 14 C 2.677035 3.199649 2.020735 2.457141 2.392489 15 H 2.777135 2.921848 2.392496 2.545551 3.106776 16 H 3.479599 4.042915 2.457138 2.631462 2.545542 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801600 0.000000 9 C 2.676966 2.776965 3.479511 0.000000 10 H 3.199562 2.921643 4.042785 1.075855 0.000000 11 C 2.020684 2.392412 2.457059 1.389200 2.121232 12 H 2.457065 2.545491 2.631282 2.130116 2.437423 13 H 2.392409 3.106688 2.545482 2.127310 3.056432 14 C 3.146689 3.447969 4.036386 1.389234 2.121241 15 H 3.448083 4.022956 4.164891 2.127337 3.056433 16 H 4.036358 4.164722 4.999859 2.130127 2.437390 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801600 0.000000 14 C 2.412135 3.378292 2.705365 0.000000 15 H 2.705396 3.756572 2.555851 1.074258 0.000000 16 H 3.378273 4.251410 3.756546 1.076019 1.801603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412658 -0.000038 0.277693 2 1 0 1.804276 -0.000057 1.279741 3 6 0 0.977205 1.206070 -0.256776 4 1 0 1.300650 2.125680 0.198765 5 1 0 0.822978 1.277960 -1.317472 6 6 0 0.977145 -1.206064 -0.256822 7 1 0 0.822824 -1.277882 -1.317507 8 1 0 1.300537 -2.125733 0.198640 9 6 0 -1.412657 -0.000014 -0.277692 10 1 0 -1.804276 -0.000024 -1.279739 11 6 0 -0.977167 -1.206049 0.256821 12 1 0 -1.300581 -2.125710 -0.198639 13 1 0 -0.822843 -1.277869 1.317506 14 6 0 -0.977183 1.206087 0.256776 15 1 0 -0.822963 1.277982 1.317473 16 1 0 -1.300611 2.125700 -0.198772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911867 4.0329390 2.4715669 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 231.7571228907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 8 cycles Convg = 0.4596D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054466 0.000022709 -0.000002034 2 1 -0.000004254 -0.000001496 0.000007518 3 6 0.000018376 0.000065571 -0.000028866 4 1 -0.000006764 -0.000010901 0.000030676 5 1 -0.000003626 0.000000386 -0.000018064 6 6 0.000015392 -0.000088983 -0.000017877 7 1 -0.000008026 -0.000000368 -0.000016144 8 1 -0.000008555 0.000012633 0.000030485 9 6 -0.000053721 0.000022770 0.000002482 10 1 0.000004130 -0.000001725 -0.000007542 11 6 -0.000015793 -0.000087955 0.000017524 12 1 0.000008276 0.000012169 -0.000030241 13 1 0.000008185 -0.000000603 0.000015898 14 6 -0.000017984 0.000066899 0.000028698 15 1 0.000003087 -0.000000135 0.000018324 16 1 0.000006812 -0.000010970 -0.000030837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088983 RMS 0.000029139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061735 RMS 0.000022682 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 --- -0.04101 0.00522 0.01611 0.01725 0.01742 Eigenvalues --- 0.02068 0.02098 0.02112 0.02206 0.02463 Eigenvalues --- 0.02558 0.02583 0.02773 0.02838 0.03432 Eigenvalues --- 0.05365 0.09742 0.13090 0.13496 0.14136 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19260 0.32303 0.32501 Eigenvalues --- 0.32921 0.33132 0.33780 0.34670 0.35678 Eigenvalues --- 0.36481 0.36485 0.37592 0.43869 0.45347 Eigenvalues --- 0.45667 0.458831000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.00000 -0.11007 0.10960 -0.15428 0.02884 R6 R7 R8 R9 R10 1 0.15549 -0.02859 -0.00643 -0.00126 0.15536 R11 R12 R13 R14 R15 1 0.37780 0.10175 0.21908 0.21901 -0.02875 R16 R17 R18 R19 R20 1 0.10174 0.00131 0.00644 -0.15430 -0.37723 R21 R22 R23 R24 R25 1 -0.22044 -0.10180 0.02876 -0.10183 -0.22038 R26 R27 R28 R29 R30 1 0.00000 0.10958 -0.11005 0.00646 0.00130 R31 R32 A1 A2 A3 1 -0.00126 -0.00643 0.01024 -0.00984 -0.00063 A4 A5 A6 A7 A8 1 0.05750 0.05778 0.02796 -0.05744 -0.05767 A9 A10 A11 A12 A13 1 -0.02756 -0.00984 0.01022 -0.00062 -0.05770 A14 A15 A16 A17 A18 1 -0.05743 -0.02753 0.05779 0.05746 0.02801 D1 D2 D3 D4 D5 1 -0.15764 0.11418 -0.16030 0.11152 0.11333 D6 D7 D8 D9 D10 1 -0.15738 0.11200 -0.15871 -0.15745 0.11322 D11 D12 D13 D14 D15 1 -0.15873 0.11194 0.11431 -0.15756 0.11161 D16 1 -0.16027 RFO step: Lambda0=4.935420128D-11 Lambda=-2.66800256D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026328 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 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62527 0.00004 0.00000 0.00014 0.00014 2.62542 R3 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R4 5.05874 -0.00001 0.00000 -0.00104 -0.00104 5.05770 R5 5.24770 0.00001 0.00000 -0.00061 -0.00061 5.24709 R6 5.05886 -0.00002 0.00000 -0.00110 -0.00110 5.05777 R7 5.24803 0.00001 0.00000 -0.00082 -0.00082 5.24721 R8 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R9 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R10 5.05886 -0.00002 0.00000 -0.00111 -0.00111 5.05776 R11 3.81864 -0.00002 0.00000 -0.00147 -0.00147 3.81716 R12 4.52116 -0.00001 0.00000 -0.00108 -0.00108 4.52008 R13 4.64332 0.00000 0.00000 -0.00060 -0.00060 4.64272 R14 4.64332 0.00000 0.00000 -0.00061 -0.00061 4.64271 R15 5.24801 0.00001 0.00000 -0.00080 -0.00080 5.24720 R16 4.52115 -0.00001 0.00000 -0.00106 -0.00106 4.52009 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R19 5.05873 -0.00001 0.00000 -0.00102 -0.00102 5.05771 R20 3.81854 -0.00002 0.00000 -0.00144 -0.00144 3.81710 R21 4.64318 0.00001 0.00000 -0.00052 -0.00052 4.64266 R22 4.52100 -0.00001 0.00000 -0.00099 -0.00099 4.52001 R23 5.24770 0.00001 0.00000 -0.00061 -0.00061 5.24709 R24 4.52100 -0.00001 0.00000 -0.00100 -0.00100 4.52000 R25 4.64317 0.00001 0.00000 -0.00050 -0.00050 4.64267 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R28 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R29 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R30 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R31 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 A1 2.06286 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A2 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07703 0.00002 0.00000 0.00002 0.00001 2.07705 A5 2.07483 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 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 -0.00021 -0.00021 1.98644 A10 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A11 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A12 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A13 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A14 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A17 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 0.31539 0.00000 0.00000 0.00031 0.00031 0.31570 D2 2.87125 -0.00001 0.00000 -0.00046 -0.00046 2.87080 D3 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D4 -0.62505 0.00001 0.00000 -0.00031 -0.00031 -0.62536 D5 -2.87136 0.00001 0.00000 0.00052 0.00052 -2.87083 D6 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D7 0.62496 -0.00002 0.00000 0.00037 0.00037 0.62533 D8 -3.10229 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D9 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D10 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D11 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10275 D12 0.62495 -0.00002 0.00000 0.00038 0.00038 0.62533 D13 2.87124 -0.00001 0.00000 -0.00044 -0.00044 2.87080 D14 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D15 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 D16 3.10226 0.00003 0.00000 0.00046 0.00046 3.10273 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.333612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.777 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3925 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4571 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3925 -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(6,9) 2.677 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,11) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,11) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -DE/DX = 0.0 ! ! 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) 118.1929 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1947 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4917 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0051 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8792 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8801 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8267 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1947 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1927 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4919 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0068 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.88 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8268 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.8795 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0049 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8268 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0706 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5107 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7469 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.813 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -164.5165 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -18.0723 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 35.8075 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -177.7483 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0725 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5167 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7486 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8072 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.51 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.0702 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.8135 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406309 0.000945 -0.308150 2 1 0 -1.776171 0.001238 -1.318430 3 6 0 -0.981685 1.206731 0.235678 4 1 0 -1.294573 2.126582 -0.226697 5 1 0 -0.850377 1.278469 1.299465 6 6 0 -0.983283 -1.205403 0.235586 7 1 0 -0.851979 -1.277373 1.299356 8 1 0 -1.297384 -2.124830 -0.226814 9 6 0 1.406337 -0.000998 0.308189 10 1 0 1.776200 -0.001320 1.318468 11 6 0 0.981677 -1.206710 -0.235685 12 1 0 1.294536 -2.126613 0.226609 13 1 0 0.850272 -1.278378 -1.299462 14 6 0 0.983349 1.205425 -0.235500 15 1 0 0.852147 1.277471 -1.299279 16 1 0 1.297484 2.124796 0.226987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389235 2.121243 0.000000 4 H 2.130130 2.437397 1.076019 0.000000 5 H 2.127335 3.056434 1.074258 1.801604 0.000000 6 C 1.389200 2.121232 2.412134 3.378274 2.705387 7 H 2.127312 3.056433 2.705366 3.756546 2.555842 8 H 2.130118 2.437423 3.378292 4.251413 3.756565 9 C 2.879385 3.574109 2.677035 3.479600 2.777125 10 H 3.574110 4.424092 3.199649 4.042914 2.921837 11 C 2.676969 3.199563 3.146692 4.036364 3.448075 12 H 3.479517 4.042789 4.036390 4.999865 4.164884 13 H 2.776964 2.921641 3.447969 4.164726 4.022946 14 C 2.677035 3.199649 2.020735 2.457141 2.392489 15 H 2.777135 2.921848 2.392496 2.545551 3.106776 16 H 3.479599 4.042915 2.457138 2.631462 2.545542 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801600 0.000000 9 C 2.676966 2.776965 3.479511 0.000000 10 H 3.199562 2.921643 4.042785 1.075855 0.000000 11 C 2.020684 2.392412 2.457059 1.389200 2.121232 12 H 2.457065 2.545491 2.631282 2.130116 2.437423 13 H 2.392409 3.106688 2.545482 2.127310 3.056432 14 C 3.146689 3.447969 4.036386 1.389234 2.121241 15 H 3.448083 4.022956 4.164891 2.127337 3.056433 16 H 4.036358 4.164722 4.999859 2.130127 2.437390 11 12 13 14 15 11 C 0.000000 12 H 1.076020 0.000000 13 H 1.074256 1.801600 0.000000 14 C 2.412135 3.378292 2.705365 0.000000 15 H 2.705396 3.756572 2.555851 1.074258 0.000000 16 H 3.378273 4.251410 3.756546 1.076019 1.801603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412658 -0.000038 0.277693 2 1 0 1.804276 -0.000057 1.279741 3 6 0 0.977205 1.206070 -0.256776 4 1 0 1.300650 2.125680 0.198765 5 1 0 0.822978 1.277960 -1.317472 6 6 0 0.977145 -1.206064 -0.256822 7 1 0 0.822824 -1.277882 -1.317507 8 1 0 1.300537 -2.125733 0.198640 9 6 0 -1.412657 -0.000014 -0.277692 10 1 0 -1.804276 -0.000024 -1.279739 11 6 0 -0.977167 -1.206049 0.256821 12 1 0 -1.300581 -2.125710 -0.198639 13 1 0 -0.822843 -1.277869 1.317506 14 6 0 -0.977183 1.206087 0.256776 15 1 0 -0.822963 1.277982 1.317473 16 1 0 -1.300611 2.125700 -0.198772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911867 4.0329390 2.4715669 ********************************************************************** 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 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 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 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303675 0.407697 0.438439 -0.044494 -0.049729 0.438442 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438439 -0.042371 5.373066 0.387643 0.397084 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471785 -0.024066 0.003388 5 H -0.049729 0.002274 0.397084 -0.024066 0.474368 0.000555 6 C 0.438442 -0.042372 -0.112912 0.003388 0.000555 5.373125 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397088 8 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387644 9 C -0.052595 0.000010 -0.055758 0.001082 -0.006379 -0.055770 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055770 0.000216 -0.018473 0.000187 0.000461 0.093324 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020988 14 C -0.055758 0.000217 0.093354 -0.010559 -0.020983 -0.018474 15 H -0.006379 0.000397 -0.020983 -0.000563 0.000958 0.000461 16 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049729 -0.044493 -0.052595 0.000010 -0.055770 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003388 -0.055758 0.000217 -0.018473 0.000187 4 H -0.000042 -0.000062 0.001082 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006379 0.000397 0.000461 -0.000011 6 C 0.397088 0.387644 -0.055770 0.000216 0.093324 -0.010561 7 H 0.474363 -0.024065 -0.006382 0.000398 -0.020988 -0.000563 8 H -0.024065 0.471777 0.001082 -0.000016 -0.010561 -0.000292 9 C -0.006382 0.001082 5.303676 0.407697 0.438441 -0.044493 10 H 0.000398 -0.000016 0.407697 0.468710 -0.042372 -0.002378 11 C -0.020988 -0.010561 0.438441 -0.042372 5.373125 0.387645 12 H -0.000563 -0.000292 -0.044493 -0.002378 0.387645 0.471777 13 H 0.000958 -0.000563 -0.049729 0.002274 0.397088 -0.024064 14 C 0.000461 0.000187 0.438440 -0.042371 -0.112912 0.003388 15 H -0.000005 -0.000011 -0.049728 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044494 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006382 -0.055758 -0.006379 0.001082 2 H 0.000398 0.000217 0.000397 -0.000016 3 C 0.000461 0.093354 -0.020983 -0.010559 4 H -0.000011 -0.010559 -0.000563 -0.000292 5 H -0.000005 -0.020983 0.000958 -0.000563 6 C -0.020988 -0.018474 0.000461 0.000187 7 H 0.000958 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049729 0.438440 -0.049728 -0.044494 10 H 0.002274 -0.042371 0.002274 -0.002378 11 C 0.397088 -0.112912 0.000555 0.003388 12 H -0.024064 0.003388 -0.000042 -0.000062 13 H 0.474363 0.000555 0.001855 -0.000042 14 C 0.000555 5.373067 0.397084 0.387643 15 H 0.001855 0.397084 0.474368 -0.024066 16 H -0.000042 0.387643 -0.024066 0.471786 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433339 4 H 0.218397 5 H 0.223825 6 C -0.433353 7 H 0.223832 8 H 0.218403 9 C -0.225099 10 H 0.207336 11 C -0.433353 12 H 0.218403 13 H 0.223832 14 C -0.433340 15 H 0.223824 16 H 0.218396 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 2 H 0.000000 3 C 0.008882 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 C -0.017763 10 H 0.000000 11 C 0.008882 12 H 0.000000 13 H 0.000000 14 C 0.008881 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9012 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= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0011 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= -404.7209 YYYY= -308.1912 ZZZZ= -86.4995 XXXY= 0.0007 XXXZ= 13.2387 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 2.6558 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571228907D+02 E-N=-1.001855034237D+03 KE= 2.312267136705D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt=(ts,modre dundant,noeigen) hf/3-21g geom=connectivity||Cope Rearrangement Tutori al Chair TS bond forming via frozen geometry||0,1|C,-1.4063093523,0.00 09454679,-0.3081504005|H,-1.7761713014,0.0012384561,-1.3184304716|C,-0 .9816846843,1.2067307036,0.2356777226|H,-1.2945733607,2.1265823939,-0. 2266970198|H,-0.8503769325,1.2784689714,1.2994645031|C,-0.9832825501,- 1.2054027635,0.2355862459|H,-0.8519787782,-1.2773725092,1.2993556292|H ,-1.2973836549,-2.1248298132,-0.2268139474|C,1.4063372678,-0.000997882 4,0.30818855|H,1.7762003594,-0.0013201961,1.3184683724|C,0.9816771778, -1.2067099982,-0.2356846319|H,1.2945362405,-2.1266133349,0.2266088569| H,0.850272479,-1.2783784589,-1.2994615928|C,0.9833493065,1.205424633,- 0.2355000089|H,0.8521470652,1.2774714764,-1.2992792817|H,1.2974837184, 2.1247955741,0.2269869846||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 6193224|RMSD=4.596e-009|RMSF=2.914e-005|Thermal=0.|Dipole=0.0000025,-0 .0000387,0.0000005|PG=C01 [X(C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 16:35:51 2011.