Entering Link 1 = C:\G03W\l1.exe PID= 4596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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, 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-G03RevC.01 3-Apr-2004 22-Oct-2012 ****************************************** %mem=500MB %chk=C:\Users\user\Desktop\hexadiene 3.chk Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(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; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4384 -0.05164 -1.16798 C 0.79648 0.85321 -1.00092 C 1.96673 0.51948 -1.59732 C -0.4613 -1.10195 -0.04196 C -0.52696 -0.39057 1.32231 C 0.61672 -0.05515 1.96733 H -1.32611 0.54369 -1.11853 H -0.39278 -0.54591 -2.11588 H 0.73051 1.74541 -0.41395 H 2.82473 1.14817 -1.48125 H 2.0327 -0.37272 -2.18429 H -1.3193 -1.73065 -0.15803 H 0.42641 -1.69728 -0.09141 H -1.47557 -0.16113 1.76093 H 0.5711 0.43912 2.91523 H 1.56534 -0.28459 1.52872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3552 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A12 A(10,3,11) 120.0 estimate D2E/DX2 ! ! A13 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(1,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 90.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -90.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -150.0 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 30.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -30.0 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(2,1,4,12) -180.0 estimate D2E/DX2 ! ! D9 D(2,1,4,13) -60.0 estimate D2E/DX2 ! ! D10 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D11 D(7,1,4,12) 60.0 estimate D2E/DX2 ! ! D12 D(7,1,4,13) 180.0 estimate D2E/DX2 ! ! D13 D(8,1,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(8,1,4,12) -60.0 estimate D2E/DX2 ! ! D15 D(8,1,4,13) 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,10) -179.9999 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 0.0001 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(1,4,5,6) -90.0 estimate D2E/DX2 ! ! D21 D(1,4,5,14) 90.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 150.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -30.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438402 -0.051641 -1.167982 2 6 0 0.796479 0.853212 -1.000919 3 6 0 1.966732 0.519476 -1.597322 4 6 0 -0.461300 -1.101948 -0.041958 5 6 0 -0.526958 -0.390567 1.322310 6 6 0 0.616723 -0.055150 1.967335 7 1 0 -1.326114 0.543692 -1.118525 8 1 0 -0.392782 -0.545912 -2.115882 9 1 0 0.730506 1.745411 -0.413953 10 1 0 2.824733 1.148172 -1.481245 11 1 0 2.032705 -0.372722 -2.184288 12 1 0 -1.319301 -1.730645 -0.158034 13 1 0 0.426412 -1.697282 -0.091415 14 1 0 -1.475572 -0.161125 1.760930 15 1 0 0.571103 0.439123 2.915234 16 1 0 1.565337 -0.284593 1.528715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.540000 2.514809 3.308098 0.000000 5 C 2.514809 2.948875 3.946000 1.540000 0.000000 6 C 3.308098 3.109335 3.854802 2.509019 1.355200 7 H 1.070000 2.148263 3.327561 2.148263 2.732978 8 H 1.070000 2.148263 2.640315 2.148263 3.444314 9 H 2.272510 1.070000 2.105120 3.109057 3.026256 10 H 3.490808 2.105120 1.070000 4.234691 4.632653 11 H 2.691159 2.105120 1.070000 3.367701 4.341477 12 H 2.148263 3.444314 4.234691 1.070000 2.148263 13 H 2.148263 2.732978 3.091012 1.070000 2.148263 14 H 3.109057 3.717379 4.857008 2.272510 1.070000 15 H 4.234691 3.944430 4.724130 3.490808 2.105120 16 H 3.367701 2.878332 3.252653 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 3.695370 0.000000 8 H 4.234691 1.747303 0.000000 9 H 2.987557 2.483995 3.067328 0.000000 10 H 4.268021 4.210284 3.691219 2.425200 0.000000 11 H 4.397935 3.641061 2.432624 3.052261 1.853294 12 H 3.327561 2.468846 2.468846 4.043534 5.216465 13 H 2.640315 3.024610 2.468846 3.471114 3.972428 14 H 2.105120 2.968226 4.043534 3.637551 5.542435 15 H 1.070000 4.458877 5.216464 3.579844 4.991055 16 H 1.070000 4.006797 4.145553 2.931180 3.563532 11 12 13 14 15 11 H 0.000000 12 H 4.145552 0.000000 13 H 2.952076 1.747303 0.000000 14 H 5.283704 2.483995 3.067328 0.000000 15 H 5.366610 4.210284 3.691219 2.425200 0.000000 16 H 3.743340 3.641061 2.432624 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596404 1.127264 -0.341448 2 6 0 -1.213750 -0.268362 -0.548114 3 6 0 -2.145066 -0.732650 0.320019 4 6 0 0.659755 1.007325 0.541320 5 6 0 1.685929 0.089064 -0.148147 6 6 0 1.668558 -1.245053 0.089337 7 1 0 -0.327263 1.542274 -1.290253 8 1 0 -1.309394 1.765277 0.137597 9 1 0 -0.907364 -0.871472 -1.377141 10 1 0 -2.574001 -1.702339 0.176428 11 1 0 -2.451452 -0.129541 1.149047 12 1 0 1.088691 1.977013 0.684912 13 1 0 0.390615 0.592315 1.490124 14 1 0 2.412635 0.504405 -0.814698 15 1 0 2.381548 -1.883065 -0.389709 16 1 0 0.941852 -1.660393 0.755889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511599 2.5484460 1.9996012 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 221.8991544430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.681011992 A.U. after 12 cycles Convg = 0.5197D-08 -V/T = 2.0024 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 -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463028 0.280445 -0.090657 0.236508 -0.098916 0.000027 2 C 0.280445 5.305978 0.522071 -0.097587 -0.007230 -0.004584 3 C -0.090657 0.522071 5.235909 0.000895 -0.000026 -0.000809 4 C 0.236508 -0.097587 0.000895 5.451517 0.281819 -0.089498 5 C -0.098916 -0.007230 -0.000026 0.281819 5.317185 0.526300 6 C 0.000027 -0.004584 -0.000809 -0.089498 0.526300 5.231702 7 H 0.386110 -0.043151 0.002782 -0.044948 -0.000809 0.000390 8 H 0.391448 -0.044402 -0.000216 -0.041278 0.004156 -0.000049 9 H -0.030219 0.399025 -0.039086 0.000554 0.001866 0.000985 10 H 0.002511 -0.050384 0.394703 -0.000049 -0.000005 0.000004 11 H -0.001907 -0.054514 0.400246 0.000201 -0.000007 -0.000004 12 H -0.043271 0.004474 -0.000042 0.384242 -0.042073 0.002723 13 H -0.044394 -0.001990 0.002390 0.393328 -0.044339 -0.000423 14 H 0.001028 0.000030 -0.000001 -0.030747 0.400628 -0.040269 15 H -0.000069 0.000096 0.000013 0.002529 -0.051435 0.393456 16 H -0.000060 0.002862 0.001705 -0.002345 -0.052057 0.396629 7 8 9 10 11 12 1 C 0.386110 0.391448 -0.030219 0.002511 -0.001907 -0.043271 2 C -0.043151 -0.044402 0.399025 -0.050384 -0.054514 0.004474 3 C 0.002782 -0.000216 -0.039086 0.394703 0.400246 -0.000042 4 C -0.044948 -0.041278 0.000554 -0.000049 0.000201 0.384242 5 C -0.000809 0.004156 0.001866 -0.000005 -0.000007 -0.042073 6 C 0.000390 -0.000049 0.000985 0.000004 -0.000004 0.002723 7 H 0.499938 -0.021795 -0.001119 -0.000055 0.000058 -0.001048 8 H -0.021795 0.486072 0.001646 0.000044 0.001579 -0.001256 9 H -0.001119 0.001646 0.432612 -0.001279 0.001931 -0.000025 10 H -0.000055 0.000044 -0.001279 0.464131 -0.019109 0.000001 11 H 0.000058 0.001579 0.001931 -0.019109 0.467366 -0.000005 12 H -0.001048 -0.001256 -0.000025 0.000001 -0.000005 0.502356 13 H 0.003107 -0.001189 0.000099 -0.000022 0.000373 -0.021672 14 H 0.000451 -0.000035 0.000009 0.000000 0.000000 -0.001476 15 H 0.000002 0.000001 0.000019 0.000000 0.000000 -0.000053 16 H 0.000026 0.000004 -0.000099 0.000034 0.000009 0.000088 13 14 15 16 1 C -0.044394 0.001028 -0.000069 -0.000060 2 C -0.001990 0.000030 0.000096 0.002862 3 C 0.002390 -0.000001 0.000013 0.001705 4 C 0.393328 -0.030747 0.002529 -0.002345 5 C -0.044339 0.400628 -0.051435 -0.052057 6 C -0.000423 -0.040269 0.393456 0.396629 7 H 0.003107 0.000451 0.000002 0.000026 8 H -0.001189 -0.000035 0.000001 0.000004 9 H 0.000099 0.000009 0.000019 -0.000099 10 H -0.000022 0.000000 0.000000 0.000034 11 H 0.000373 0.000000 0.000000 0.000009 12 H -0.021672 -0.001476 -0.000053 0.000088 13 H 0.479994 0.001596 0.000055 0.001612 14 H 0.001596 0.446611 -0.001376 0.001899 15 H 0.000055 -0.001376 0.467457 -0.018188 16 H 0.001612 0.001899 -0.018188 0.447794 Mulliken atomic charges: 1 1 C -0.451613 2 C -0.211139 3 C -0.429876 4 C -0.445141 5 C -0.235057 6 C -0.416582 7 H 0.220061 8 H 0.225271 9 H 0.233080 10 H 0.209473 11 H 0.203783 12 H 0.217038 13 H 0.231472 14 H 0.221652 15 H 0.207493 16 H 0.220086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006281 2 C 0.021940 3 C -0.016621 4 C 0.003369 5 C -0.013405 6 C 0.010998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 674.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7468 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4937 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6916 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9816 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1991 XXXZ= -29.5843 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3226 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991544430D+02 E-N=-9.819917263167D+02 KE= 2.311360657554D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019129329 0.012510593 0.012591866 2 6 0.032422490 -0.023381551 -0.036614402 3 6 -0.043798068 0.018782211 0.025691543 4 6 -0.010228454 0.018992491 0.018801911 5 6 0.052182315 -0.002047156 0.011542204 6 6 -0.048342856 -0.012344661 -0.018467694 7 1 -0.009592888 0.004389693 -0.001505259 8 1 -0.000368355 -0.002632390 -0.009495386 9 1 -0.003070103 -0.000629646 0.001597654 10 1 0.004713129 -0.002488205 -0.002226163 11 1 0.004643938 -0.000765844 -0.002995869 12 1 -0.007340624 -0.008453997 -0.001632818 13 1 0.006298217 -0.005133695 -0.000623375 14 1 -0.004204930 0.000272049 -0.002294147 15 1 0.004707777 0.002129918 0.001909613 16 1 0.002849081 0.000800191 0.003720322 ------------------------------------------------------------------- Cartesian Forces: Max 0.052182315 RMS 0.016843895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042860560 RMS 0.009414248 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.78933692D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.14738765 RMS(Int)= 0.00393727 Iteration 2 RMS(Cart)= 0.00695761 RMS(Int)= 0.00026196 Iteration 3 RMS(Cart)= 0.00001769 RMS(Int)= 0.00026171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01064 0.00000 -0.02937 -0.02937 2.88081 R2 2.91018 0.01348 0.00000 0.03719 0.03719 2.94737 R3 2.02201 0.01033 0.00000 0.02214 0.02214 2.04415 R4 2.02201 0.00961 0.00000 0.02060 0.02060 2.04261 R5 2.56096 -0.04257 0.00000 -0.06390 -0.06390 2.49706 R6 2.02201 0.00054 0.00000 0.00116 0.00116 2.02317 R7 2.02201 0.00208 0.00000 0.00445 0.00445 2.02646 R8 2.02201 0.00257 0.00000 0.00550 0.00550 2.02751 R9 2.91018 -0.00866 0.00000 -0.02388 -0.02388 2.88629 R10 2.02201 0.01103 0.00000 0.02364 0.02364 2.04565 R11 2.02201 0.00811 0.00000 0.01738 0.01738 2.03939 R12 2.56096 -0.04286 0.00000 -0.06433 -0.06433 2.49662 R13 2.02201 0.00285 0.00000 0.00610 0.00610 2.02811 R14 2.02201 0.00247 0.00000 0.00530 0.00530 2.02731 R15 2.02201 0.00083 0.00000 0.00178 0.00178 2.02378 A1 1.91063 0.01578 0.00000 0.06258 0.06229 1.97293 A2 1.91063 -0.00232 0.00000 0.00603 0.00556 1.91619 A3 1.91063 -0.00696 0.00000 -0.03110 -0.03123 1.87940 A4 1.91063 -0.00506 0.00000 -0.01268 -0.01343 1.89720 A5 1.91063 -0.00222 0.00000 -0.00425 -0.00398 1.90666 A6 1.91063 0.00079 0.00000 -0.02057 -0.02084 1.88979 A7 2.09440 0.01155 0.00000 0.04062 0.04061 2.13501 A8 2.09440 -0.00920 0.00000 -0.03638 -0.03639 2.05800 A9 2.09440 -0.00236 0.00000 -0.00424 -0.00425 2.09015 A10 2.09440 0.00390 0.00000 0.01835 0.01835 2.11275 A11 2.09440 0.00299 0.00000 0.01406 0.01406 2.10845 A12 2.09440 -0.00689 0.00000 -0.03241 -0.03241 2.06199 A13 1.91063 0.01586 0.00000 0.06232 0.06198 1.97261 A14 1.91063 -0.00529 0.00000 -0.02565 -0.02533 1.88530 A15 1.91063 -0.00281 0.00000 0.00258 0.00165 1.91229 A16 1.91063 -0.00515 0.00000 -0.02291 -0.02248 1.88815 A17 1.91063 -0.00372 0.00000 0.00125 0.00024 1.91087 A18 1.91063 0.00112 0.00000 -0.01759 -0.01784 1.89279 A19 2.09440 0.01680 0.00000 0.05907 0.05906 2.15346 A20 2.09440 -0.01208 0.00000 -0.04682 -0.04683 2.04756 A21 2.09440 -0.00472 0.00000 -0.01224 -0.01225 2.08214 A22 2.09440 0.00341 0.00000 0.01604 0.01604 2.11044 A23 2.09440 0.00292 0.00000 0.01370 0.01370 2.10810 A24 2.09440 -0.00633 0.00000 -0.02975 -0.02975 2.06465 D1 1.57080 0.00075 0.00000 0.01986 0.01942 1.59021 D2 -1.57080 0.00103 0.00000 0.02782 0.02732 -1.54348 D3 -2.61799 0.00279 0.00000 0.04635 0.04658 -2.57141 D4 0.52360 0.00308 0.00000 0.05431 0.05448 0.57808 D5 -0.52360 -0.00193 0.00000 0.00579 0.00609 -0.51751 D6 2.61799 -0.00165 0.00000 0.01375 0.01399 2.63199 D7 1.04720 0.00332 0.00000 0.06689 0.06708 1.11428 D8 -3.14159 0.00349 0.00000 0.06129 0.06106 -3.08053 D9 -1.04720 -0.00011 0.00000 0.02562 0.02539 -1.02180 D10 -1.04720 -0.00040 0.00000 0.02894 0.02925 -1.01795 D11 1.04720 -0.00024 0.00000 0.02334 0.02323 1.07043 D12 3.14159 -0.00383 0.00000 -0.01233 -0.01244 3.12915 D13 3.14159 0.00310 0.00000 0.06451 0.06485 -3.07675 D14 -1.04720 0.00326 0.00000 0.05891 0.05883 -0.98837 D15 1.04720 -0.00033 0.00000 0.02324 0.02316 1.07036 D16 -3.14159 0.00078 0.00000 0.01599 0.01603 -3.12556 D17 0.00000 0.00084 0.00000 0.01708 0.01713 0.01713 D18 0.00000 0.00050 0.00000 0.00803 0.00798 0.00799 D19 3.14159 0.00056 0.00000 0.00912 0.00908 -3.13251 D20 -1.57080 -0.00302 0.00000 -0.08532 -0.08555 -1.65634 D21 1.57080 -0.00274 0.00000 -0.07768 -0.07796 1.49283 D22 2.61799 -0.00309 0.00000 -0.07804 -0.07789 2.54010 D23 -0.52360 -0.00282 0.00000 -0.07040 -0.07030 -0.59390 D24 0.52360 0.00097 0.00000 -0.04323 -0.04307 0.48053 D25 -2.61799 0.00125 0.00000 -0.03559 -0.03548 -2.65348 D26 3.14159 -0.00075 0.00000 -0.01271 -0.01266 3.12893 D27 0.00000 -0.00075 0.00000 -0.01270 -0.01265 -0.01266 D28 0.00000 -0.00102 0.00000 -0.02035 -0.02039 -0.02039 D29 3.14159 -0.00102 0.00000 -0.02034 -0.02038 3.12121 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.541752 0.001800 NO RMS Displacement 0.143927 0.001200 NO Predicted change in Energy=-9.520784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386940 -0.030352 -1.161297 2 6 0 0.843964 0.868453 -1.129645 3 6 0 1.960606 0.560083 -1.765315 4 6 0 -0.420021 -1.061584 0.008350 5 6 0 -0.519629 -0.402910 1.382781 6 6 0 0.530185 -0.138782 2.140133 7 1 0 -1.282965 0.573990 -1.116315 8 1 0 -0.382391 -0.560242 -2.103393 9 1 0 0.788455 1.774600 -0.562170 10 1 0 2.819385 1.200497 -1.717227 11 1 0 2.032038 -0.339527 -2.345610 12 1 0 -1.288289 -1.693738 -0.127014 13 1 0 0.462855 -1.680990 -0.030853 14 1 0 -1.500709 -0.154355 1.739879 15 1 0 0.415383 0.335978 3.095298 16 1 0 1.518374 -0.393620 1.815398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524459 0.000000 3 C 2.494880 1.321385 0.000000 4 C 1.559683 2.572496 3.382762 0.000000 5 C 2.574633 3.128583 4.121823 1.527361 0.000000 6 C 3.428165 3.435758 4.217469 2.509772 1.321157 7 H 1.081718 2.147257 3.307892 2.164405 2.789712 8 H 1.080902 2.119740 2.618981 2.170765 3.492420 9 H 2.235701 1.070613 2.072812 3.135259 3.199292 10 H 3.479162 2.087534 1.072354 4.311425 4.830111 11 H 2.711023 2.085499 1.072913 3.474923 4.518397 12 H 2.156160 3.480889 4.280077 1.082511 2.129919 13 H 2.173629 2.802186 3.205313 1.079199 2.144090 14 H 3.110093 3.844190 4.977701 2.233639 1.073228 15 H 4.347012 4.279878 5.105242 3.490032 2.086364 16 H 3.552872 3.274285 3.731840 2.732943 2.083435 6 7 8 9 10 6 C 0.000000 7 H 3.794735 0.000000 8 H 4.360956 1.752667 0.000000 9 H 3.321171 2.457503 3.032777 0.000000 10 H 4.681168 4.193195 3.674329 2.405916 0.000000 11 H 4.734739 3.651702 2.436566 3.032605 1.840232 12 H 3.296163 2.474133 2.451844 4.065906 5.270518 13 H 2.663855 3.051402 2.503186 3.511328 4.086571 14 H 2.070019 2.955628 4.023197 3.776317 5.696527 15 H 1.072807 4.547386 5.335357 3.947897 5.448579 16 H 1.070941 4.168779 4.358623 3.299514 4.088188 11 12 13 14 15 11 H 0.000000 12 H 4.216708 0.000000 13 H 3.101606 1.753828 0.000000 14 H 5.404240 2.429014 3.053144 0.000000 15 H 5.716061 4.171994 3.720649 2.397706 0.000000 16 H 4.192942 3.652483 2.485978 3.029491 1.840393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659819 1.060154 -0.316284 2 6 0 -1.342949 -0.287280 -0.520564 3 6 0 -2.263773 -0.745634 0.308926 4 6 0 0.649974 0.959270 0.524476 5 6 0 1.736349 0.131480 -0.159179 6 6 0 1.927453 -1.154239 0.077172 7 1 0 -0.423052 1.499935 -1.275787 8 1 0 -1.359533 1.709455 0.190823 9 1 0 -1.050342 -0.874422 -1.366648 10 1 0 -2.720786 -1.703213 0.153600 11 1 0 -2.575616 -0.167707 1.157393 12 1 0 1.031435 1.961590 0.671692 13 1 0 0.427304 0.533247 1.490702 14 1 0 2.373022 0.636970 -0.859854 15 1 0 2.695951 -1.700521 -0.434590 16 1 0 1.318209 -1.677842 0.785392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8718763 2.2366351 1.8365432 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 219.2965540821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689045067 A.U. after 13 cycles Convg = 0.2298D-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 0.006055963 0.005150194 0.004683058 2 6 0.001791844 -0.009084345 -0.004224473 3 6 -0.007928573 0.004687495 0.005570176 4 6 -0.004516105 0.007465788 0.006872331 5 6 0.010204014 -0.001611810 -0.003573470 6 6 -0.009800146 -0.001700865 -0.004248766 7 1 -0.002003241 0.000815050 -0.000933116 8 1 -0.002813393 -0.003177053 -0.000957482 9 1 -0.001405767 0.000684013 0.003137402 10 1 0.001919947 -0.001525829 -0.001821871 11 1 0.003115769 -0.000305276 -0.001590848 12 1 -0.000314930 -0.003027513 -0.001644263 13 1 0.002387554 -0.000675831 -0.001524611 14 1 -0.002595792 0.001497067 -0.002445152 15 1 0.002847106 -0.000128499 0.000839009 16 1 0.003055750 0.000937414 0.001862075 ------------------------------------------------------------------- Cartesian Forces: Max 0.010204014 RMS 0.004033089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007484855 RMS 0.002436501 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.44D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00255 0.01235 0.01239 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03942 Eigenvalues --- 0.04075 0.05323 0.05419 0.09231 0.09301 Eigenvalues --- 0.12788 0.12891 0.14662 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20658 0.22001 Eigenvalues --- 0.22020 0.25303 0.27552 0.28519 0.30812 Eigenvalues --- 0.36644 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37622 Eigenvalues --- 0.53930 0.564001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.54817110D-03. Quartic linear search produced a step of 0.13525. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.09087397 RMS(Int)= 0.00413839 Iteration 2 RMS(Cart)= 0.00518158 RMS(Int)= 0.00009149 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00009085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88081 -0.00527 -0.00397 -0.01584 -0.01981 2.86100 R2 2.94737 -0.00475 0.00503 -0.01671 -0.01168 2.93569 R3 2.04415 0.00208 0.00299 0.00428 0.00728 2.05143 R4 2.04261 0.00238 0.00279 0.00509 0.00788 2.05049 R5 2.49706 -0.00415 -0.00864 -0.00463 -0.01327 2.48378 R6 2.02317 0.00231 0.00016 0.00568 0.00584 2.02900 R7 2.02646 0.00054 0.00060 0.00118 0.00178 2.02823 R8 2.02751 0.00132 0.00074 0.00306 0.00381 2.03132 R9 2.88629 -0.00748 -0.00323 -0.02318 -0.02641 2.85988 R10 2.04565 0.00223 0.00320 0.00459 0.00779 2.05344 R11 2.03939 0.00240 0.00235 0.00526 0.00761 2.04700 R12 2.49662 -0.00416 -0.00870 -0.00464 -0.01334 2.48329 R13 2.02811 0.00191 0.00082 0.00448 0.00530 2.03341 R14 2.02731 0.00039 0.00072 0.00075 0.00147 2.02878 R15 2.02378 0.00203 0.00024 0.00496 0.00520 2.02898 A1 1.97293 -0.00506 0.00843 -0.02263 -0.01422 1.95871 A2 1.91619 0.00140 0.00075 0.00350 0.00408 1.92027 A3 1.87940 0.00400 -0.00422 0.03289 0.02863 1.90803 A4 1.89720 0.00137 -0.00182 -0.00142 -0.00336 1.89384 A5 1.90666 -0.00040 -0.00054 -0.00546 -0.00588 1.90077 A6 1.88979 -0.00121 -0.00282 -0.00633 -0.00933 1.88047 A7 2.13501 0.00485 0.00549 0.01857 0.02401 2.15901 A8 2.05800 -0.00443 -0.00492 -0.02012 -0.02510 2.03290 A9 2.09015 -0.00042 -0.00057 0.00141 0.00077 2.09092 A10 2.11275 0.00186 0.00248 0.00989 0.01237 2.12511 A11 2.10845 0.00236 0.00190 0.01290 0.01480 2.12325 A12 2.06199 -0.00423 -0.00438 -0.02280 -0.02718 2.03480 A13 1.97261 -0.00475 0.00838 -0.02206 -0.01371 1.95889 A14 1.88530 0.00081 -0.00343 0.00457 0.00125 1.88655 A15 1.91229 0.00030 0.00022 -0.00881 -0.00872 1.90357 A16 1.88815 0.00264 -0.00304 0.02274 0.01975 1.90790 A17 1.91087 0.00213 0.00003 0.00809 0.00785 1.91872 A18 1.89279 -0.00101 -0.00241 -0.00365 -0.00621 1.88659 A19 2.15346 0.00343 0.00799 0.01205 0.01992 2.17337 A20 2.04756 -0.00430 -0.00633 -0.01997 -0.02642 2.02114 A21 2.08214 0.00087 -0.00166 0.00812 0.00633 2.08847 A22 2.11044 0.00189 0.00217 0.01016 0.01233 2.12277 A23 2.10810 0.00217 0.00185 0.01179 0.01365 2.12175 A24 2.06465 -0.00406 -0.00402 -0.02195 -0.02598 2.03867 D1 1.59021 0.00051 0.00263 0.11378 0.11637 1.70659 D2 -1.54348 0.00084 0.00370 0.13347 0.13701 -1.40647 D3 -2.57141 -0.00018 0.00630 0.09902 0.10535 -2.46606 D4 0.57808 0.00015 0.00737 0.11870 0.12598 0.70407 D5 -0.51751 0.00143 0.00082 0.11223 0.11323 -0.40428 D6 2.63199 0.00176 0.00189 0.13191 0.13386 2.76585 D7 1.11428 -0.00095 0.00907 0.00504 0.01418 1.12846 D8 -3.08053 -0.00004 0.00826 0.02293 0.03117 -3.04936 D9 -1.02180 -0.00062 0.00343 0.01628 0.01966 -1.00214 D10 -1.01795 -0.00034 0.00396 0.01669 0.02071 -0.99724 D11 1.07043 0.00057 0.00314 0.03459 0.03770 1.10813 D12 3.12915 -0.00001 -0.00168 0.02793 0.02619 -3.12784 D13 -3.07675 0.00056 0.00877 0.02822 0.03707 -3.03968 D14 -0.98837 0.00147 0.00796 0.04612 0.05406 -0.93431 D15 1.07036 0.00089 0.00313 0.03946 0.04255 1.11290 D16 -3.12556 0.00010 0.00217 0.00716 0.00941 -3.11615 D17 0.01713 0.00029 0.00232 0.01296 0.01536 0.03249 D18 0.00799 -0.00026 0.00108 -0.01297 -0.01198 -0.00400 D19 -3.13251 -0.00007 0.00123 -0.00717 -0.00603 -3.13854 D20 -1.65634 -0.00007 -0.01157 -0.08886 -0.10057 -1.75691 D21 1.49283 -0.00059 -0.01054 -0.11944 -0.12993 1.36291 D22 2.54010 0.00009 -0.01053 -0.09627 -0.10682 2.43328 D23 -0.59390 -0.00044 -0.00951 -0.12686 -0.13618 -0.73008 D24 0.48053 -0.00141 -0.00582 -0.10951 -0.11549 0.36505 D25 -2.65348 -0.00193 -0.00480 -0.14009 -0.14484 -2.79832 D26 3.12893 -0.00006 -0.00171 -0.00888 -0.01073 3.11819 D27 -0.01266 0.00000 -0.00171 -0.00699 -0.00884 -0.02150 D28 -0.02039 0.00046 -0.00276 0.02216 0.01955 -0.00084 D29 3.12121 0.00052 -0.00276 0.02405 0.02144 -3.14053 Item Value Threshold Converged? Maximum Force 0.007485 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.323496 0.001800 NO RMS Displacement 0.090986 0.001200 NO Predicted change in Energy=-1.960732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370426 -0.053443 -1.153636 2 6 0 0.860276 0.827813 -1.123985 3 6 0 1.940228 0.596534 -1.836555 4 6 0 -0.400255 -1.061082 0.028372 5 6 0 -0.512475 -0.368036 1.369052 6 6 0 0.495197 -0.159561 2.186358 7 1 0 -1.266434 0.557750 -1.108144 8 1 0 -0.394027 -0.605875 -2.087254 9 1 0 0.831731 1.667567 -0.455527 10 1 0 2.804582 1.229747 -1.774144 11 1 0 2.000147 -0.233618 -2.516796 12 1 0 -1.255030 -1.717693 -0.109454 13 1 0 0.497330 -1.666802 -0.000274 14 1 0 -1.494360 -0.016362 1.633776 15 1 0 0.366275 0.356822 3.118725 16 1 0 1.487542 -0.496263 1.952486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513974 0.000000 3 C 2.495590 1.314361 0.000000 4 C 1.553501 2.546524 3.421038 0.000000 5 C 2.546194 3.087026 4.149948 1.513384 0.000000 6 C 3.451974 3.473695 4.340924 2.504292 1.314098 7 H 1.085568 2.143847 3.288582 2.159294 2.749916 8 H 1.085072 2.134625 2.637685 2.164053 3.466504 9 H 2.212332 1.073703 2.069569 3.032733 3.046253 10 H 3.480270 2.089159 1.073295 4.332198 4.841019 11 H 2.740489 2.089465 1.074928 3.595067 4.629380 12 H 2.154662 3.461704 4.306762 1.086635 2.135169 13 H 2.164756 2.759992 3.252164 1.083225 2.140457 14 H 3.005706 3.723195 4.920898 2.205862 1.076035 15 H 4.354780 4.297261 5.204766 3.485441 2.087816 16 H 3.646385 3.407537 3.969378 2.754091 2.087321 6 7 8 9 10 6 C 0.000000 7 H 3.804159 0.000000 8 H 4.387901 1.753218 0.000000 9 H 3.229738 2.461687 3.055087 0.000000 10 H 4.790512 4.179511 3.701168 2.413001 0.000000 11 H 4.938625 3.644326 2.460721 3.037849 1.827590 12 H 3.280522 2.484986 2.426759 3.991782 5.285740 13 H 2.655775 3.047437 2.505108 3.381877 4.106096 14 H 2.069829 2.810637 3.924834 3.551268 5.625621 15 H 1.073583 4.535695 5.348557 3.835359 5.536018 16 H 1.073691 4.250034 4.457782 3.303146 4.312943 11 12 13 14 15 11 H 0.000000 12 H 4.312070 0.000000 13 H 3.262722 1.756495 0.000000 14 H 5.430104 2.447582 3.059559 0.000000 15 H 5.897224 4.165740 3.720267 2.409627 0.000000 16 H 4.506243 3.642141 2.482731 3.037042 1.828964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666942 1.039359 -0.305708 2 6 0 -1.327881 -0.311629 -0.479228 3 6 0 -2.318426 -0.740636 0.270651 4 6 0 0.645272 0.949727 0.520989 5 6 0 1.711685 0.139206 -0.183391 6 6 0 2.003145 -1.111216 0.096519 7 1 0 -0.434374 1.466768 -1.276116 8 1 0 -1.353490 1.713090 0.196408 9 1 0 -0.928297 -0.944705 -1.248893 10 1 0 -2.749097 -1.714322 0.134925 11 1 0 -2.742862 -0.130917 1.047546 12 1 0 1.010871 1.959896 0.684304 13 1 0 0.425758 0.511144 1.486822 14 1 0 2.236223 0.643646 -0.976014 15 1 0 2.755752 -1.649321 -0.448096 16 1 0 1.498401 -1.644152 0.880117 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0802402 2.1866334 1.8099940 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 219.5457260111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.691129177 A.U. after 13 cycles Convg = 0.2023D-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 0.000268580 0.001892405 -0.000500594 2 6 -0.003279011 -0.001555113 0.001654245 3 6 0.001458282 0.000432762 -0.001922877 4 6 -0.000258811 -0.000227936 0.002189484 5 6 -0.002013498 -0.000394063 -0.003869212 6 6 0.001088885 0.000023591 0.002052544 7 1 0.000146968 0.000378522 -0.000922618 8 1 -0.000366550 -0.000284113 0.000625644 9 1 -0.000176864 -0.000437146 0.001156189 10 1 0.000360151 -0.000313792 -0.000364633 11 1 0.000727484 0.000086795 -0.000230727 12 1 0.000941943 -0.000477716 0.000542186 13 1 0.000240149 0.000331771 -0.000702462 14 1 -0.000454510 0.000743699 -0.000496321 15 1 0.000727233 -0.000175533 0.000165213 16 1 0.000589570 -0.000024135 0.000623941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003869212 RMS 0.001153331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003584186 RMS 0.000857626 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.06D+00 RLast= 4.49D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00174 0.00237 0.00244 0.01254 0.01304 Eigenvalues --- 0.02680 0.02681 0.02686 0.02707 0.03999 Eigenvalues --- 0.04235 0.05358 0.05432 0.09084 0.09496 Eigenvalues --- 0.12633 0.12883 0.14580 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16037 0.20525 0.21987 Eigenvalues --- 0.22001 0.25232 0.27388 0.28528 0.33525 Eigenvalues --- 0.36979 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37366 0.37719 Eigenvalues --- 0.53930 0.593751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.51151233D-03. Quartic linear search produced a step of 0.61196. Iteration 1 RMS(Cart)= 0.16117363 RMS(Int)= 0.01661734 Iteration 2 RMS(Cart)= 0.02879265 RMS(Int)= 0.00035056 Iteration 3 RMS(Cart)= 0.00053440 RMS(Int)= 0.00004924 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00177 -0.01213 -0.00041 -0.01254 2.84846 R2 2.93569 0.00050 -0.00715 0.00587 -0.00128 2.93442 R3 2.05143 0.00005 0.00445 -0.00320 0.00125 2.05268 R4 2.05049 -0.00039 0.00482 -0.00505 -0.00023 2.05026 R5 2.48378 0.00342 -0.00812 0.01592 0.00779 2.49157 R6 2.02900 0.00038 0.00357 -0.00080 0.00278 2.03178 R7 2.02823 0.00008 0.00109 -0.00049 0.00060 2.02884 R8 2.03132 0.00012 0.00233 -0.00115 0.00118 2.03250 R9 2.85988 -0.00127 -0.01616 0.00446 -0.01170 2.84818 R10 2.05344 -0.00052 0.00477 -0.00562 -0.00085 2.05259 R11 2.04700 0.00003 0.00466 -0.00327 0.00139 2.04839 R12 2.48329 0.00358 -0.00816 0.01638 0.00822 2.49150 R13 2.03341 0.00054 0.00325 -0.00016 0.00309 2.03650 R14 2.02878 -0.00003 0.00090 -0.00082 0.00008 2.02886 R15 2.02898 0.00042 0.00318 -0.00044 0.00274 2.03172 A1 1.95871 -0.00162 -0.00870 -0.00620 -0.01488 1.94383 A2 1.92027 0.00017 0.00250 -0.00339 -0.00097 1.91931 A3 1.90803 0.00080 0.01752 -0.00277 0.01476 1.92279 A4 1.89384 0.00078 -0.00206 0.00712 0.00502 1.89885 A5 1.90077 0.00032 -0.00360 0.00511 0.00161 1.90238 A6 1.88047 -0.00042 -0.00571 0.00051 -0.00529 1.87518 A7 2.15901 0.00112 0.01469 -0.00307 0.01159 2.17060 A8 2.03290 -0.00118 -0.01536 0.00160 -0.01379 2.01911 A9 2.09092 0.00006 0.00047 0.00179 0.00222 2.09315 A10 2.12511 0.00029 0.00757 -0.00264 0.00492 2.13004 A11 2.12325 0.00062 0.00906 -0.00054 0.00851 2.13176 A12 2.03480 -0.00091 -0.01664 0.00322 -0.01342 2.02138 A13 1.95889 -0.00136 -0.00839 -0.00467 -0.01305 1.94585 A14 1.88655 0.00069 0.00077 0.00373 0.00454 1.89109 A15 1.90357 0.00004 -0.00533 0.00378 -0.00152 1.90205 A16 1.90790 0.00006 0.01208 -0.01015 0.00192 1.90981 A17 1.91872 0.00094 0.00480 0.00792 0.01262 1.93134 A18 1.88659 -0.00035 -0.00380 -0.00055 -0.00443 1.88216 A19 2.17337 0.00064 0.01219 -0.00498 0.00711 2.18049 A20 2.02114 -0.00066 -0.01617 0.00645 -0.00981 2.01133 A21 2.08847 0.00002 0.00387 -0.00093 0.00286 2.09133 A22 2.12277 0.00054 0.00754 -0.00040 0.00712 2.12989 A23 2.12175 0.00047 0.00835 -0.00147 0.00686 2.12861 A24 2.03867 -0.00100 -0.01590 0.00189 -0.01402 2.02465 D1 1.70659 0.00063 0.07122 0.15733 0.22852 1.93511 D2 -1.40647 0.00058 0.08384 0.14398 0.22773 -1.17874 D3 -2.46606 0.00066 0.06447 0.15987 0.22435 -2.24171 D4 0.70407 0.00061 0.07710 0.14652 0.22356 0.92763 D5 -0.40428 0.00073 0.06929 0.15682 0.22623 -0.17805 D6 2.76585 0.00068 0.08192 0.14348 0.22544 2.99129 D7 1.12846 0.00018 0.00868 0.04444 0.05316 1.18162 D8 -3.04936 -0.00012 0.01908 0.03138 0.05046 -2.99890 D9 -1.00214 -0.00014 0.01203 0.03487 0.04687 -0.95527 D10 -0.99724 0.00047 0.01268 0.04782 0.06053 -0.93671 D11 1.10813 0.00017 0.02307 0.03476 0.05783 1.16596 D12 -3.12784 0.00015 0.01603 0.03825 0.05424 -3.07360 D13 -3.03968 0.00037 0.02268 0.04045 0.06316 -2.97652 D14 -0.93431 0.00006 0.03308 0.02738 0.06046 -0.87385 D15 1.11290 0.00005 0.02604 0.03087 0.05688 1.16978 D16 -3.11615 0.00002 0.00576 -0.00417 0.00164 -3.11451 D17 0.03249 -0.00005 0.00940 -0.01063 -0.00118 0.03131 D18 -0.00400 0.00005 -0.00733 0.00960 0.00222 -0.00178 D19 -3.13854 -0.00003 -0.00369 0.00313 -0.00060 -3.13914 D20 -1.75691 -0.00063 -0.06155 -0.17675 -0.23832 -1.99523 D21 1.36291 -0.00048 -0.07951 -0.14738 -0.22682 1.13608 D22 2.43328 -0.00066 -0.06537 -0.17161 -0.23698 2.19631 D23 -0.73008 -0.00051 -0.08334 -0.14224 -0.22548 -0.95556 D24 0.36505 -0.00083 -0.07067 -0.16953 -0.24032 0.12472 D25 -2.79832 -0.00068 -0.08864 -0.14017 -0.22883 -3.02714 D26 3.11819 0.00015 -0.00657 0.01694 0.01030 3.12850 D27 -0.02150 -0.00009 -0.00541 0.00379 -0.00169 -0.02319 D28 -0.00084 0.00000 0.01196 -0.01357 -0.00154 -0.00238 D29 -3.14053 -0.00024 0.01312 -0.02672 -0.01354 3.12912 Item Value Threshold Converged? Maximum Force 0.003584 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.581539 0.001800 NO RMS Displacement 0.184486 0.001200 NO Predicted change in Energy=-1.453921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321637 -0.091310 -1.146497 2 6 0 0.911118 0.776094 -1.144789 3 6 0 1.894975 0.672891 -2.016440 4 6 0 -0.339514 -1.051737 0.073556 5 6 0 -0.511912 -0.297833 1.367206 6 6 0 0.394266 -0.219055 2.321638 7 1 0 -1.212266 0.529778 -1.116077 8 1 0 -0.365139 -0.677713 -2.058286 9 1 0 0.970757 1.499622 -0.351730 10 1 0 2.768477 1.295041 -1.965744 11 1 0 1.871439 -0.036504 -2.824533 12 1 0 -1.163769 -1.748011 -0.051367 13 1 0 0.580504 -1.624810 0.084603 14 1 0 -1.455721 0.209751 1.481017 15 1 0 0.226323 0.342040 3.221437 16 1 0 1.342399 -0.720745 2.249006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507340 0.000000 3 C 2.500834 1.318484 0.000000 4 C 1.552827 2.527728 3.512174 0.000000 5 C 2.529340 3.080333 4.264325 1.507190 0.000000 6 C 3.543557 3.643291 4.676175 2.507122 1.318447 7 H 1.086231 2.137815 3.238222 2.162895 2.709636 8 H 1.084952 2.139361 2.633249 2.164556 3.449616 9 H 2.198409 1.075171 2.075794 2.899503 2.895495 10 H 3.484528 2.095962 1.073613 4.396103 4.940319 11 H 2.761954 2.098588 1.075552 3.783905 4.829009 12 H 2.157118 3.445553 4.367860 1.086186 2.130794 13 H 2.163582 2.717544 3.379592 1.083959 2.144600 14 H 2.877606 3.580157 4.865580 2.195043 1.077669 15 H 4.423449 4.440864 5.507196 3.488831 2.095853 16 H 3.833360 3.734216 4.521237 2.769652 2.096400 6 7 8 9 10 6 C 0.000000 7 H 3.867761 0.000000 8 H 4.468870 1.750263 0.000000 9 H 3.230029 2.508070 3.072091 0.000000 10 H 5.129425 4.141724 3.704035 2.424601 0.000000 11 H 5.357093 3.570537 2.449606 3.047239 1.820772 12 H 3.224334 2.514813 2.410617 3.897890 5.327998 13 H 2.648614 3.049247 2.526501 3.178799 4.185293 14 H 2.076769 2.628038 3.808363 3.303109 5.558944 15 H 1.073625 4.573708 5.409732 3.829060 5.854707 16 H 1.075140 4.406121 4.633606 3.439764 4.884793 11 12 13 14 15 11 H 0.000000 12 H 4.453336 0.000000 13 H 3.557008 1.753897 0.000000 14 H 5.446870 2.503251 3.076003 0.000000 15 H 6.277217 4.124550 3.719364 2.424012 0.000000 16 H 5.146734 3.553572 2.466264 3.047147 1.822295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695587 0.987371 -0.280012 2 6 0 -1.342775 -0.369224 -0.393468 3 6 0 -2.458735 -0.714908 0.217708 4 6 0 0.639590 0.913190 0.509336 5 6 0 1.690506 0.148658 -0.254004 6 6 0 2.207485 -1.004449 0.122002 7 1 0 -0.495118 1.386702 -1.270085 8 1 0 -1.363928 1.679960 0.220750 9 1 0 -0.819890 -1.085669 -1.001161 10 1 0 -2.874439 -1.700863 0.129792 11 1 0 -3.011519 -0.026583 0.832078 12 1 0 0.988160 1.926344 0.687709 13 1 0 0.454604 0.451277 1.472344 14 1 0 2.012255 0.605202 -1.175642 15 1 0 2.947018 -1.515443 -0.465065 16 1 0 1.919952 -1.484754 1.039911 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6717603 2.0064896 1.7115438 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 218.3038138591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692411379 A.U. after 13 cycles Convg = 0.3232D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506013 -0.000864878 -0.001192176 2 6 0.002634852 0.000187575 -0.002600380 3 6 -0.001550478 0.000397652 0.000603457 4 6 -0.000219187 -0.000466995 -0.000569691 5 6 0.001999899 -0.000267787 0.003123417 6 6 -0.001475718 -0.000705908 -0.000763794 7 1 -0.000203083 0.000211717 0.000015105 8 1 0.000908785 0.000542442 0.000034970 9 1 0.000495769 -0.000640121 0.000092364 10 1 -0.000418536 0.000458828 0.000565764 11 1 -0.000647018 -0.000120707 0.000736563 12 1 -0.000425337 -0.000169242 0.000517395 13 1 -0.000185866 0.000547564 0.000474513 14 1 0.000671272 0.000373091 0.000077713 15 1 -0.000644863 0.000060198 -0.000217291 16 1 -0.000434478 0.000456572 -0.000897928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123417 RMS 0.000953332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003269597 RMS 0.000754843 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.82D-01 RLast= 8.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00238 0.00286 0.01263 0.01316 Eigenvalues --- 0.02681 0.02684 0.02686 0.02768 0.04065 Eigenvalues --- 0.04326 0.05373 0.05476 0.08974 0.09372 Eigenvalues --- 0.12579 0.12849 0.14975 0.15999 0.16000 Eigenvalues --- 0.16003 0.16018 0.16040 0.20399 0.21960 Eigenvalues --- 0.22000 0.25342 0.27435 0.28528 0.33871 Eigenvalues --- 0.36997 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37347 0.37903 Eigenvalues --- 0.53930 0.634941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.95492190D-04. Quartic linear search produced a step of 0.17788. Iteration 1 RMS(Cart)= 0.08434632 RMS(Int)= 0.00339715 Iteration 2 RMS(Cart)= 0.00497325 RMS(Int)= 0.00001338 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84846 0.00058 -0.00223 0.00144 -0.00079 2.84767 R2 2.93442 0.00149 -0.00023 0.00452 0.00429 2.93871 R3 2.05268 0.00029 0.00022 0.00111 0.00133 2.05401 R4 2.05026 -0.00036 -0.00004 -0.00078 -0.00082 2.04944 R5 2.49157 -0.00327 0.00139 -0.00721 -0.00583 2.48575 R6 2.03178 -0.00034 0.00049 -0.00064 -0.00015 2.03163 R7 2.02884 -0.00005 0.00011 -0.00008 0.00002 2.02886 R8 2.03250 -0.00046 0.00021 -0.00121 -0.00100 2.03149 R9 2.84818 0.00108 -0.00208 0.00283 0.00075 2.84893 R10 2.05259 0.00037 -0.00015 0.00142 0.00127 2.05386 R11 2.04839 -0.00044 0.00025 -0.00104 -0.00079 2.04759 R12 2.49150 -0.00313 0.00146 -0.00692 -0.00546 2.48605 R13 2.03650 -0.00040 0.00055 -0.00096 -0.00042 2.03608 R14 2.02886 -0.00005 0.00001 -0.00012 -0.00010 2.02876 R15 2.03172 -0.00054 0.00049 -0.00131 -0.00082 2.03090 A1 1.94383 0.00111 -0.00265 0.00351 0.00086 1.94470 A2 1.91931 -0.00016 -0.00017 -0.00167 -0.00184 1.91746 A3 1.92279 -0.00110 0.00262 -0.00681 -0.00419 1.91860 A4 1.89885 -0.00064 0.00089 -0.00410 -0.00321 1.89564 A5 1.90238 0.00048 0.00029 0.00658 0.00688 1.90926 A6 1.87518 0.00029 -0.00094 0.00254 0.00160 1.87677 A7 2.17060 0.00009 0.00206 0.00151 0.00357 2.17417 A8 2.01911 0.00016 -0.00245 0.00017 -0.00229 2.01683 A9 2.09315 -0.00026 0.00040 -0.00166 -0.00126 2.09188 A10 2.13004 -0.00054 0.00088 -0.00329 -0.00242 2.12762 A11 2.13176 -0.00059 0.00151 -0.00344 -0.00193 2.12983 A12 2.02138 0.00113 -0.00239 0.00674 0.00435 2.02573 A13 1.94585 0.00153 -0.00232 0.00598 0.00366 1.94950 A14 1.89109 -0.00009 0.00081 0.00332 0.00413 1.89523 A15 1.90205 -0.00021 -0.00027 -0.00036 -0.00062 1.90143 A16 1.90981 -0.00077 0.00034 -0.00370 -0.00337 1.90644 A17 1.93134 -0.00081 0.00225 -0.00725 -0.00500 1.92634 A18 1.88216 0.00033 -0.00079 0.00211 0.00131 1.88347 A19 2.18049 0.00038 0.00127 0.00245 0.00371 2.18420 A20 2.01133 0.00020 -0.00175 0.00072 -0.00104 2.01029 A21 2.09133 -0.00059 0.00051 -0.00322 -0.00272 2.08861 A22 2.12989 -0.00040 0.00127 -0.00226 -0.00103 2.12886 A23 2.12861 -0.00056 0.00122 -0.00327 -0.00208 2.12652 A24 2.02465 0.00097 -0.00249 0.00567 0.00314 2.02779 D1 1.93511 0.00061 0.04065 0.12250 0.16314 2.09824 D2 -1.17874 0.00059 0.04051 0.12183 0.16233 -1.01640 D3 -2.24171 0.00042 0.03991 0.11852 0.15843 -2.08329 D4 0.92763 0.00040 0.03977 0.11786 0.15762 1.08525 D5 -0.17805 0.00001 0.04024 0.11647 0.15672 -0.02134 D6 2.99129 -0.00001 0.04010 0.11580 0.15591 -3.13598 D7 1.18162 0.00010 0.00946 -0.02068 -0.01123 1.17039 D8 -2.99890 0.00004 0.00898 -0.01941 -0.01043 -3.00933 D9 -0.95527 0.00026 0.00834 -0.01524 -0.00690 -0.96217 D10 -0.93671 0.00003 0.01077 -0.01811 -0.00734 -0.94405 D11 1.16596 -0.00004 0.01029 -0.01684 -0.00655 1.15941 D12 -3.07360 0.00019 0.00965 -0.01266 -0.00302 -3.07661 D13 -2.97652 -0.00023 0.01123 -0.02251 -0.01128 -2.98780 D14 -0.87385 -0.00030 0.01075 -0.02124 -0.01048 -0.88433 D15 1.16978 -0.00007 0.01012 -0.01707 -0.00695 1.16283 D16 -3.11451 -0.00016 0.00029 -0.00721 -0.00691 -3.12143 D17 0.03131 -0.00020 -0.00021 -0.00860 -0.00881 0.02250 D18 -0.00178 -0.00013 0.00039 -0.00649 -0.00609 -0.00787 D19 -3.13914 -0.00018 -0.00011 -0.00788 -0.00799 3.13606 D20 -1.99523 -0.00003 -0.04239 0.00430 -0.03809 -2.03332 D21 1.13608 -0.00006 -0.04035 -0.00221 -0.04256 1.09352 D22 2.19631 -0.00038 -0.04215 -0.00120 -0.04334 2.15297 D23 -0.95556 -0.00041 -0.04011 -0.00771 -0.04781 -1.00338 D24 0.12472 0.00019 -0.04275 0.00291 -0.03985 0.08488 D25 -3.02714 0.00016 -0.04070 -0.00360 -0.04432 -3.07147 D26 3.12850 0.00008 0.00183 0.00170 0.00354 3.13204 D27 -0.02319 0.00049 -0.00030 0.01945 0.01915 -0.00404 D28 -0.00238 0.00011 -0.00027 0.00847 0.00819 0.00581 D29 3.12912 0.00052 -0.00241 0.02622 0.02380 -3.13027 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.265548 0.001800 NO RMS Displacement 0.083839 0.001200 NO Predicted change in Energy=-2.676931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286469 -0.125130 -1.146791 2 6 0 0.952858 0.732097 -1.139879 3 6 0 1.870502 0.725097 -2.082302 4 6 0 -0.338863 -1.057891 0.096408 5 6 0 -0.516463 -0.275780 1.372958 6 6 0 0.355360 -0.223833 2.356790 7 1 0 -1.171738 0.505525 -1.144868 8 1 0 -0.315328 -0.725923 -2.049226 9 1 0 1.075272 1.363455 -0.278352 10 1 0 2.747508 1.341732 -2.024896 11 1 0 1.786086 0.104018 -2.955688 12 1 0 -1.172424 -1.745360 -0.021145 13 1 0 0.572442 -1.642707 0.136052 14 1 0 -1.435237 0.282457 1.444519 15 1 0 0.179832 0.357967 3.241806 16 1 0 1.286961 -0.758223 2.317612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506924 0.000000 3 C 2.500119 1.315401 0.000000 4 C 1.555099 2.530021 3.578703 0.000000 5 C 2.534705 3.080433 4.317195 1.507587 0.000000 6 C 3.563252 3.673895 4.785568 2.507374 1.315560 7 H 1.086936 2.136649 3.190959 2.163034 2.716481 8 H 1.084516 2.135657 2.623815 2.171291 3.457517 9 H 2.196454 1.075094 2.072228 2.828982 2.819137 10 H 3.482495 2.091812 1.073626 4.447900 4.981492 11 H 2.760453 2.094257 1.075020 3.896246 4.917636 12 H 2.162669 3.450534 4.428422 1.086856 2.129195 13 H 2.164822 2.722575 3.494646 1.083540 2.141060 14 H 2.863684 3.547435 4.854103 2.194532 1.077449 15 H 4.439663 4.465054 5.598150 3.488155 2.092619 16 H 3.857276 3.779805 4.679743 2.768908 2.092238 6 7 8 9 10 6 C 0.000000 7 H 3.889164 0.000000 8 H 4.484963 1.751504 0.000000 9 H 3.159387 2.556550 3.071688 0.000000 10 H 5.231877 4.102948 3.695505 2.418112 0.000000 11 H 5.511522 3.491275 2.434423 3.042954 1.822812 12 H 3.209944 2.515797 2.426310 3.844869 5.376897 13 H 2.644240 3.049233 2.530626 3.075968 4.278725 14 H 2.072391 2.612301 3.804903 3.231021 5.536630 15 H 1.073571 4.592540 5.423562 3.768864 5.941289 16 H 1.074703 4.430691 4.651628 3.359368 5.039879 11 12 13 14 15 11 H 0.000000 12 H 4.559004 0.000000 13 H 3.752710 1.754938 0.000000 14 H 5.456243 2.515806 3.073942 0.000000 15 H 6.407299 4.110891 3.715178 2.417517 0.000000 16 H 5.366589 3.534515 2.460092 3.042313 1.823664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703433 0.966299 -0.263662 2 6 0 -1.342415 -0.397134 -0.323442 3 6 0 -2.520071 -0.692350 0.182772 4 6 0 0.659219 0.922658 0.484407 5 6 0 1.691289 0.135836 -0.282769 6 6 0 2.256723 -0.977435 0.131490 7 1 0 -0.534666 1.339517 -1.270467 8 1 0 -1.366575 1.663702 0.236383 9 1 0 -0.756873 -1.163301 -0.798791 10 1 0 -2.927158 -1.684483 0.131528 11 1 0 -3.132327 0.044879 0.669911 12 1 0 1.013187 1.941369 0.619285 13 1 0 0.507879 0.489678 1.466081 14 1 0 1.952071 0.539700 -1.247022 15 1 0 2.981601 -1.501867 -0.461870 16 1 0 2.014986 -1.416446 1.082185 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9266979 1.9537274 1.6728898 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 217.9519810461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692629345 A.U. after 12 cycles Convg = 0.8064D-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 -0.000905639 -0.000553491 0.000708991 2 6 0.000370843 0.000125429 0.000678216 3 6 0.001007908 0.000059963 -0.001516289 4 6 0.000419101 -0.000245862 -0.001396300 5 6 -0.001208946 0.000779507 -0.000292034 6 6 0.001508625 0.000284212 0.000902329 7 1 -0.000079568 0.000160402 -0.000005364 8 1 0.000178249 0.000044420 0.000179517 9 1 -0.000157622 0.000043863 -0.000132595 10 1 -0.000258844 0.000224102 0.000189792 11 1 -0.000116296 -0.000174726 0.000243881 12 1 0.000074094 0.000216725 -0.000014964 13 1 -0.000025936 -0.000195372 0.000284601 14 1 -0.000096161 -0.000329232 0.000323224 15 1 -0.000369137 -0.000067876 -0.000113068 16 1 -0.000340672 -0.000372063 -0.000039936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516289 RMS 0.000545354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001325648 RMS 0.000377416 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.14D-01 RLast= 4.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00188 0.00247 0.00294 0.01263 0.01357 Eigenvalues --- 0.02650 0.02682 0.02686 0.02888 0.04058 Eigenvalues --- 0.04447 0.05365 0.05504 0.08989 0.09337 Eigenvalues --- 0.12579 0.12880 0.14507 0.15948 0.16000 Eigenvalues --- 0.16002 0.16017 0.16032 0.20583 0.21977 Eigenvalues --- 0.22116 0.25254 0.27430 0.28528 0.33046 Eigenvalues --- 0.37001 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.37341 0.37629 Eigenvalues --- 0.53934 0.652351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.19511547D-05. Quartic linear search produced a step of -0.06484. Iteration 1 RMS(Cart)= 0.02346234 RMS(Int)= 0.00011544 Iteration 2 RMS(Cart)= 0.00020102 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 0.00085 0.00005 0.00335 0.00340 2.85107 R2 2.93871 -0.00032 -0.00028 -0.00209 -0.00237 2.93634 R3 2.05401 0.00016 -0.00009 0.00033 0.00024 2.05425 R4 2.04944 -0.00018 0.00005 -0.00076 -0.00071 2.04873 R5 2.48575 0.00122 0.00038 0.00138 0.00176 2.48751 R6 2.03163 -0.00010 0.00001 -0.00016 -0.00015 2.03149 R7 2.02886 -0.00007 0.00000 -0.00026 -0.00026 2.02860 R8 2.03149 -0.00009 0.00007 -0.00047 -0.00040 2.03109 R9 2.84893 0.00087 -0.00005 0.00302 0.00298 2.85190 R10 2.05386 -0.00019 -0.00008 -0.00039 -0.00047 2.05339 R11 2.04759 0.00009 0.00005 -0.00013 -0.00007 2.04752 R12 2.48605 0.00108 0.00035 0.00121 0.00156 2.48761 R13 2.03608 -0.00007 0.00003 -0.00037 -0.00035 2.03574 R14 2.02876 -0.00007 0.00001 -0.00028 -0.00028 2.02848 R15 2.03090 -0.00011 0.00005 -0.00039 -0.00034 2.03056 A1 1.94470 0.00133 -0.00006 0.00428 0.00423 1.94892 A2 1.91746 -0.00034 0.00012 0.00004 0.00015 1.91761 A3 1.91860 -0.00054 0.00027 -0.00310 -0.00282 1.91578 A4 1.89564 -0.00027 0.00021 -0.00019 0.00002 1.89566 A5 1.90926 -0.00044 -0.00045 -0.00196 -0.00241 1.90686 A6 1.87677 0.00023 -0.00010 0.00083 0.00073 1.87750 A7 2.17417 -0.00007 -0.00023 -0.00015 -0.00042 2.17375 A8 2.01683 -0.00003 0.00015 0.00008 0.00019 2.01701 A9 2.09188 0.00010 0.00008 0.00044 0.00049 2.09237 A10 2.12762 -0.00028 0.00016 -0.00235 -0.00220 2.12542 A11 2.12983 -0.00011 0.00013 -0.00126 -0.00114 2.12869 A12 2.02573 0.00039 -0.00028 0.00361 0.00333 2.02907 A13 1.94950 0.00071 -0.00024 0.00219 0.00195 1.95146 A14 1.89523 -0.00038 -0.00027 -0.00212 -0.00238 1.89284 A15 1.90143 0.00016 0.00004 0.00327 0.00331 1.90474 A16 1.90644 -0.00028 0.00022 -0.00224 -0.00203 1.90442 A17 1.92634 -0.00030 0.00032 -0.00127 -0.00095 1.92538 A18 1.88347 0.00007 -0.00008 0.00009 0.00001 1.88347 A19 2.18420 -0.00031 -0.00024 -0.00171 -0.00197 2.18222 A20 2.01029 0.00031 0.00007 0.00202 0.00207 2.01235 A21 2.08861 0.00000 0.00018 -0.00015 0.00000 2.08861 A22 2.12886 -0.00030 0.00007 -0.00228 -0.00224 2.12662 A23 2.12652 -0.00010 0.00014 -0.00117 -0.00106 2.12547 A24 2.02779 0.00041 -0.00020 0.00350 0.00328 2.03107 D1 2.09824 -0.00001 -0.01058 0.02966 0.01908 2.11732 D2 -1.01640 -0.00025 -0.01053 0.01360 0.00307 -1.01334 D3 -2.08329 0.00029 -0.01027 0.03223 0.02196 -2.06133 D4 1.08525 0.00005 -0.01022 0.01616 0.00595 1.09120 D5 -0.02134 0.00004 -0.01016 0.03140 0.02124 -0.00009 D6 -3.13598 -0.00020 -0.01011 0.01534 0.00523 -3.13075 D7 1.17039 0.00029 0.00073 0.02104 0.02177 1.19215 D8 -3.00933 0.00014 0.00068 0.01822 0.01889 -2.99044 D9 -0.96217 0.00010 0.00045 0.01895 0.01940 -0.94277 D10 -0.94405 0.00006 0.00048 0.01841 0.01889 -0.92516 D11 1.15941 -0.00009 0.00042 0.01559 0.01602 1.17543 D12 -3.07661 -0.00013 0.00020 0.01633 0.01652 -3.06009 D13 -2.98780 0.00018 0.00073 0.01862 0.01935 -2.96845 D14 -0.88433 0.00002 0.00068 0.01580 0.01648 -0.86786 D15 1.16283 -0.00001 0.00045 0.01654 0.01698 1.17981 D16 -3.12143 -0.00030 0.00045 -0.01650 -0.01605 -3.13748 D17 0.02250 -0.00029 0.00057 -0.01586 -0.01529 0.00721 D18 -0.00787 -0.00005 0.00039 0.00021 0.00061 -0.00726 D19 3.13606 -0.00004 0.00052 0.00085 0.00137 3.13742 D20 -2.03332 -0.00038 0.00247 -0.01771 -0.01525 -2.04857 D21 1.09352 -0.00013 0.00276 -0.00424 -0.00148 1.09204 D22 2.15297 -0.00017 0.00281 -0.01497 -0.01216 2.14080 D23 -1.00338 0.00008 0.00310 -0.00150 0.00160 -1.00177 D24 0.08488 0.00009 0.00258 -0.01295 -0.01037 0.07451 D25 -3.07147 0.00035 0.00287 0.00052 0.00340 -3.06807 D26 3.13204 0.00028 -0.00023 0.01386 0.01363 -3.13752 D27 -0.00404 -0.00023 -0.00124 0.00092 -0.00033 -0.00436 D28 0.00581 0.00001 -0.00053 -0.00018 -0.00071 0.00510 D29 -3.13027 -0.00050 -0.00154 -0.01313 -0.01467 3.13825 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.079593 0.001800 NO RMS Displacement 0.023387 0.001200 NO Predicted change in Energy=-3.726753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276532 -0.121657 -1.141279 2 6 0 0.969973 0.728298 -1.147982 3 6 0 1.868609 0.727829 -2.109847 4 6 0 -0.329022 -1.053137 0.101307 5 6 0 -0.521830 -0.273306 1.378905 6 6 0 0.338181 -0.229485 2.374562 7 1 0 -1.157743 0.514847 -1.135238 8 1 0 -0.314213 -0.724299 -2.041704 9 1 0 1.106437 1.358456 -0.287785 10 1 0 2.742878 1.349276 -2.067015 11 1 0 1.767720 0.108544 -2.982498 12 1 0 -1.158054 -1.744661 -0.022028 13 1 0 0.584749 -1.633413 0.149021 14 1 0 -1.444524 0.278558 1.446616 15 1 0 0.146675 0.340563 3.263727 16 1 0 1.266996 -0.768913 2.344238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508723 0.000000 3 C 2.502275 1.316333 0.000000 4 C 1.553844 2.534092 3.590352 0.000000 5 C 2.536632 3.100620 4.346017 1.509161 0.000000 6 C 3.570804 3.704703 4.834107 2.508237 1.316386 7 H 1.087063 2.138434 3.186539 2.162035 2.710440 8 H 1.084141 2.134926 2.622600 2.168145 3.456453 9 H 2.198134 1.075017 2.073284 2.833322 2.844601 10 H 3.483888 2.091275 1.073489 4.462038 5.016519 11 H 2.760805 2.094264 1.074807 3.905853 4.940616 12 H 2.159617 3.451347 4.430901 1.086605 2.128916 13 H 2.166122 2.721818 3.510875 1.083501 2.141734 14 H 2.867329 3.572674 4.881303 2.197183 1.077266 15 H 4.449363 4.504590 5.655999 3.488493 2.091957 16 H 3.866556 3.811229 4.737199 2.767453 2.092222 6 7 8 9 10 6 C 0.000000 7 H 3.887224 0.000000 8 H 4.491533 1.751773 0.000000 9 H 3.193722 2.560540 3.071213 0.000000 10 H 5.291755 4.096258 3.694072 2.417372 0.000000 11 H 5.554812 3.483646 2.431700 3.043198 1.824406 12 H 3.205951 2.518851 2.415015 3.850699 5.382536 13 H 2.642886 3.049692 2.536513 3.068262 4.297065 14 H 2.072976 2.608456 3.801539 3.268291 5.570133 15 H 1.073425 4.591597 5.430833 3.817130 6.014531 16 H 1.074523 4.431044 4.662479 3.388071 5.111175 11 12 13 14 15 11 H 0.000000 12 H 4.556194 0.000000 13 H 3.773625 1.754708 0.000000 14 H 5.473980 2.516425 3.075278 0.000000 15 H 6.457317 4.104468 3.713473 2.416123 0.000000 16 H 5.421695 3.525929 2.455973 3.042247 1.825244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702013 0.955136 -0.264435 2 6 0 -1.353876 -0.404677 -0.311636 3 6 0 -2.544243 -0.679264 0.178629 4 6 0 0.659168 0.913110 0.483798 5 6 0 1.698960 0.137015 -0.286966 6 6 0 2.281034 -0.967349 0.130699 7 1 0 -0.531529 1.318442 -1.274707 8 1 0 -1.360301 1.660319 0.230272 9 1 0 -0.773734 -1.181394 -0.776186 10 1 0 -2.964451 -1.665571 0.123826 11 1 0 -3.150917 0.070355 0.653212 12 1 0 1.006962 1.933151 0.622603 13 1 0 0.512379 0.474770 1.463740 14 1 0 1.959944 0.546483 -1.248592 15 1 0 3.018747 -1.476882 -0.459553 16 1 0 2.048719 -1.403501 1.084848 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0433828 1.9236084 1.6558933 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 217.6138940250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692653800 A.U. after 10 cycles Convg = 0.5658D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446815 -0.000634642 0.000517334 2 6 -0.000512365 0.000522859 -0.000416457 3 6 -0.000046112 -0.000051178 -0.000024860 4 6 0.000017488 0.000505453 -0.000356606 5 6 -0.000225810 -0.000406177 0.000139970 6 6 -0.000005626 -0.000267297 0.000221976 7 1 0.000151786 0.000196990 -0.000089135 8 1 0.000017386 0.000068930 -0.000236015 9 1 -0.000027733 -0.000057425 0.000139680 10 1 0.000084257 -0.000136277 0.000099981 11 1 -0.000023367 0.000027873 -0.000017049 12 1 -0.000053698 -0.000021443 0.000137856 13 1 -0.000006937 -0.000136820 0.000079573 14 1 0.000062922 0.000082246 -0.000067225 15 1 0.000111846 0.000217102 -0.000092394 16 1 0.000009148 0.000089806 -0.000036628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634642 RMS 0.000235221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000344412 RMS 0.000114766 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 6.56D-01 RLast= 7.70D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.00254 0.00300 0.01267 0.01568 Eigenvalues --- 0.02636 0.02682 0.02804 0.03171 0.04090 Eigenvalues --- 0.04680 0.05363 0.05496 0.08905 0.09238 Eigenvalues --- 0.12534 0.12917 0.14192 0.15829 0.16000 Eigenvalues --- 0.16002 0.16016 0.16033 0.20386 0.21776 Eigenvalues --- 0.22001 0.23674 0.27593 0.28606 0.32413 Eigenvalues --- 0.37003 0.37169 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37263 0.37411 0.37517 Eigenvalues --- 0.53970 0.651621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.94163089D-06. Quartic linear search produced a step of -0.25319. Iteration 1 RMS(Cart)= 0.00769489 RMS(Int)= 0.00002200 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85107 -0.00026 -0.00086 0.00065 -0.00021 2.85087 R2 2.93634 -0.00001 0.00060 -0.00084 -0.00024 2.93610 R3 2.05425 -0.00001 -0.00006 0.00009 0.00003 2.05428 R4 2.04873 0.00016 0.00018 0.00008 0.00026 2.04899 R5 2.48751 -0.00003 -0.00045 0.00067 0.00023 2.48774 R6 2.03149 0.00007 0.00004 0.00007 0.00010 2.03159 R7 2.02860 -0.00001 0.00007 -0.00011 -0.00004 2.02856 R8 2.03109 0.00000 0.00010 -0.00013 -0.00003 2.03106 R9 2.85190 0.00000 -0.00075 0.00119 0.00044 2.85234 R10 2.05339 0.00004 0.00012 -0.00011 0.00001 2.05340 R11 2.04752 0.00007 0.00002 0.00016 0.00018 2.04770 R12 2.48761 0.00015 -0.00040 0.00083 0.00043 2.48804 R13 2.03574 -0.00002 0.00009 -0.00015 -0.00007 2.03567 R14 2.02848 0.00002 0.00007 -0.00006 0.00001 2.02849 R15 2.03056 -0.00004 0.00009 -0.00020 -0.00011 2.03044 A1 1.94892 0.00032 -0.00107 0.00312 0.00205 1.95098 A2 1.91761 -0.00034 -0.00004 -0.00270 -0.00273 1.91488 A3 1.91578 -0.00011 0.00071 -0.00122 -0.00051 1.91527 A4 1.89566 0.00007 0.00000 0.00042 0.00042 1.89608 A5 1.90686 0.00005 0.00061 0.00042 0.00103 1.90789 A6 1.87750 0.00001 -0.00018 -0.00014 -0.00033 1.87717 A7 2.17375 -0.00004 0.00011 -0.00038 -0.00027 2.17348 A8 2.01701 -0.00008 -0.00005 -0.00032 -0.00037 2.01665 A9 2.09237 0.00012 -0.00012 0.00068 0.00056 2.09293 A10 2.12542 -0.00002 0.00056 -0.00086 -0.00031 2.12512 A11 2.12869 0.00000 0.00029 -0.00038 -0.00010 2.12860 A12 2.02907 0.00001 -0.00084 0.00125 0.00041 2.02947 A13 1.95146 0.00015 -0.00049 0.00160 0.00111 1.95257 A14 1.89284 0.00004 0.00060 -0.00065 -0.00004 1.89280 A15 1.90474 0.00005 -0.00084 0.00201 0.00117 1.90591 A16 1.90442 -0.00011 0.00051 -0.00166 -0.00114 1.90327 A17 1.92538 -0.00011 0.00024 -0.00084 -0.00060 1.92479 A18 1.88347 -0.00002 0.00000 -0.00054 -0.00055 1.88293 A19 2.18222 0.00001 0.00050 -0.00071 -0.00021 2.18201 A20 2.01235 -0.00002 -0.00052 0.00068 0.00016 2.01252 A21 2.08861 0.00001 0.00000 0.00003 0.00003 2.08863 A22 2.12662 0.00000 0.00057 -0.00083 -0.00026 2.12636 A23 2.12547 0.00000 0.00027 -0.00036 -0.00009 2.12538 A24 2.03107 0.00000 -0.00083 0.00121 0.00038 2.03145 D1 2.11732 -0.00004 -0.00483 -0.00124 -0.00607 2.11125 D2 -1.01334 0.00011 -0.00078 0.00123 0.00045 -1.01288 D3 -2.06133 0.00002 -0.00556 -0.00049 -0.00605 -2.06738 D4 1.09120 0.00018 -0.00151 0.00199 0.00048 1.09168 D5 -0.00009 -0.00024 -0.00538 -0.00301 -0.00839 -0.00848 D6 -3.13075 -0.00008 -0.00132 -0.00054 -0.00186 -3.13261 D7 1.19215 -0.00013 -0.00551 -0.00477 -0.01028 1.18187 D8 -2.99044 -0.00015 -0.00478 -0.00626 -0.01104 -3.00148 D9 -0.94277 -0.00012 -0.00491 -0.00616 -0.01107 -0.95384 D10 -0.92516 0.00005 -0.00478 -0.00367 -0.00845 -0.93361 D11 1.17543 0.00003 -0.00406 -0.00516 -0.00921 1.16622 D12 -3.06009 0.00006 -0.00418 -0.00506 -0.00924 -3.06933 D13 -2.96845 -0.00003 -0.00490 -0.00397 -0.00887 -2.97732 D14 -0.86786 -0.00005 -0.00417 -0.00546 -0.00963 -0.87749 D15 1.17981 -0.00002 -0.00430 -0.00536 -0.00966 1.17015 D16 -3.13748 0.00024 0.00406 0.00291 0.00697 -3.13050 D17 0.00721 0.00012 0.00387 -0.00028 0.00359 0.01080 D18 -0.00726 0.00008 -0.00015 0.00033 0.00017 -0.00709 D19 3.13742 -0.00005 -0.00035 -0.00286 -0.00321 3.13422 D20 -2.04857 0.00007 0.00386 -0.00212 0.00174 -2.04682 D21 1.09204 -0.00008 0.00037 -0.00472 -0.00435 1.08770 D22 2.14080 0.00000 0.00308 -0.00122 0.00186 2.14266 D23 -1.00177 -0.00015 -0.00041 -0.00383 -0.00423 -1.00601 D24 0.07451 0.00016 0.00262 0.00094 0.00357 0.07808 D25 -3.06807 0.00001 -0.00086 -0.00166 -0.00252 -3.07059 D26 -3.13752 -0.00030 -0.00345 -0.00514 -0.00859 3.13708 D27 -0.00436 0.00000 0.00008 -0.00293 -0.00285 -0.00721 D28 0.00510 -0.00015 0.00018 -0.00243 -0.00225 0.00284 D29 3.13825 0.00015 0.00371 -0.00022 0.00349 -3.14144 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.023557 0.001800 NO RMS Displacement 0.007705 0.001200 NO Predicted change in Energy=-8.085616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277877 -0.124352 -1.143146 2 6 0 0.963836 0.732409 -1.148032 3 6 0 1.868714 0.729504 -2.104188 4 6 0 -0.331950 -1.054124 0.100495 5 6 0 -0.519896 -0.273412 1.378553 6 6 0 0.343026 -0.231336 2.372066 7 1 0 -1.160889 0.509703 -1.141527 8 1 0 -0.310079 -0.727576 -2.043559 9 1 0 1.093971 1.365027 -0.288592 10 1 0 2.742363 1.351490 -2.057235 11 1 0 1.775076 0.105402 -2.974193 12 1 0 -1.164243 -1.742154 -0.020461 13 1 0 0.579029 -1.638954 0.148097 14 1 0 -1.438496 0.285189 1.446106 15 1 0 0.158408 0.345591 3.258254 16 1 0 1.269307 -0.774907 2.340362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508613 0.000000 3 C 2.502104 1.316453 0.000000 4 C 1.553719 2.535662 3.589551 0.000000 5 C 2.537667 3.097865 4.340597 1.509393 0.000000 6 C 3.571230 3.702067 4.825743 2.508508 1.316614 7 H 1.087078 2.136374 3.186459 2.162247 2.715684 8 H 1.084279 2.134568 2.621811 2.168889 3.458488 9 H 2.197835 1.075071 2.073766 2.834949 2.840497 10 H 3.483607 2.091188 1.073468 4.460288 5.008720 11 H 2.760460 2.094305 1.074793 3.903558 4.935260 12 H 2.159479 3.453056 4.432814 1.086612 2.128291 13 H 2.166936 2.729723 3.513640 1.083594 2.141579 14 H 2.866878 3.563812 4.872335 2.197470 1.077231 15 H 4.447866 4.495965 5.641660 3.488710 2.092017 16 H 3.866759 3.812375 4.730388 2.767488 2.092324 6 7 8 9 10 6 C 0.000000 7 H 3.893101 0.000000 8 H 4.491164 1.751684 0.000000 9 H 3.192397 2.558020 3.070872 0.000000 10 H 5.280233 4.096645 3.693250 2.417742 0.000000 11 H 5.544966 3.484539 2.430597 3.043520 1.824607 12 H 3.206028 2.515484 2.419069 3.850455 5.383367 13 H 2.642561 3.050765 2.534656 3.078923 4.299564 14 H 2.073167 2.612148 3.804837 3.254016 5.557875 15 H 1.073432 4.596253 5.429585 3.807184 5.995255 16 H 1.074463 4.436172 4.659986 3.394328 5.101991 11 12 13 14 15 11 H 0.000000 12 H 4.558245 0.000000 13 H 3.771206 1.754440 0.000000 14 H 5.467944 2.517172 3.075316 0.000000 15 H 6.443190 4.105856 3.713276 2.416119 0.000000 16 H 5.410660 3.525793 2.455420 3.042317 1.825415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703141 0.957743 -0.262406 2 6 0 -1.353167 -0.402577 -0.316335 3 6 0 -2.539415 -0.683029 0.180868 4 6 0 0.660040 0.916258 0.481944 5 6 0 1.697480 0.135471 -0.287704 6 6 0 2.277607 -0.969034 0.133003 7 1 0 -0.536667 1.324902 -1.271970 8 1 0 -1.362731 1.659247 0.236086 9 1 0 -0.772497 -1.175546 -0.786570 10 1 0 -2.955758 -1.670965 0.126342 11 1 0 -3.144667 0.062472 0.663649 12 1 0 1.010372 1.936205 0.614995 13 1 0 0.516430 0.482882 1.464663 14 1 0 1.954087 0.538065 -1.253363 15 1 0 3.007905 -1.486158 -0.459877 16 1 0 2.047105 -1.400100 1.089832 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0125431 1.9282469 1.6583286 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 217.6302396623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692660551 A.U. after 9 cycles Convg = 0.5821D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133920 -0.000024291 0.000215524 2 6 0.000102286 -0.000162402 -0.000067628 3 6 -0.000090045 -0.000078407 0.000245653 4 6 -0.000068061 0.000153390 -0.000031433 5 6 0.000256110 0.000085022 -0.000006787 6 6 -0.000139010 0.000015927 -0.000171245 7 1 -0.000069040 -0.000000682 -0.000008998 8 1 -0.000035111 -0.000019618 -0.000040655 9 1 -0.000029639 0.000053538 -0.000027545 10 1 -0.000009387 0.000033656 -0.000056431 11 1 -0.000016307 0.000050401 -0.000035936 12 1 -0.000034670 -0.000058378 -0.000050906 13 1 0.000015917 -0.000002732 -0.000017492 14 1 -0.000024289 -0.000015485 -0.000006297 15 1 -0.000005613 -0.000058936 0.000050299 16 1 0.000012937 0.000028996 0.000009878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256110 RMS 0.000087656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268195 RMS 0.000057751 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 8.35D-01 RLast= 3.55D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00249 0.00292 0.01268 0.01666 Eigenvalues --- 0.02672 0.02693 0.02877 0.03393 0.04196 Eigenvalues --- 0.04659 0.05362 0.05487 0.09036 0.09218 Eigenvalues --- 0.12536 0.12951 0.14392 0.15831 0.16000 Eigenvalues --- 0.16002 0.16023 0.16033 0.20432 0.21682 Eigenvalues --- 0.21998 0.23340 0.27608 0.28506 0.34574 Eigenvalues --- 0.37023 0.37160 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37286 0.37370 0.37614 Eigenvalues --- 0.53943 0.658951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10801769D-06. Quartic linear search produced a step of -0.14358. Iteration 1 RMS(Cart)= 0.00204979 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85087 -0.00009 0.00003 -0.00041 -0.00038 2.85049 R2 2.93610 -0.00027 0.00003 -0.00063 -0.00059 2.93551 R3 2.05428 0.00006 0.00000 0.00013 0.00013 2.05441 R4 2.04899 0.00005 -0.00004 0.00018 0.00015 2.04914 R5 2.48774 -0.00019 -0.00003 -0.00029 -0.00032 2.48741 R6 2.03159 0.00001 -0.00001 0.00003 0.00001 2.03160 R7 2.02856 0.00001 0.00001 0.00002 0.00003 2.02859 R8 2.03106 0.00000 0.00000 0.00001 0.00002 2.03108 R9 2.85234 -0.00009 -0.00006 -0.00020 -0.00026 2.85208 R10 2.05340 0.00007 0.00000 0.00017 0.00016 2.05356 R11 2.04770 0.00001 -0.00003 0.00008 0.00006 2.04775 R12 2.48804 -0.00017 -0.00006 -0.00021 -0.00027 2.48777 R13 2.03567 0.00001 0.00001 0.00002 0.00003 2.03570 R14 2.02849 0.00001 0.00000 0.00004 0.00004 2.02853 R15 2.03044 0.00000 0.00002 -0.00003 -0.00001 2.03043 A1 1.95098 -0.00009 -0.00029 0.00021 -0.00009 1.95089 A2 1.91488 0.00005 0.00039 -0.00034 0.00006 1.91494 A3 1.91527 0.00004 0.00007 0.00004 0.00011 1.91539 A4 1.89608 0.00001 -0.00006 0.00008 0.00002 1.89610 A5 1.90789 0.00002 -0.00015 0.00030 0.00015 1.90804 A6 1.87717 -0.00003 0.00005 -0.00031 -0.00026 1.87691 A7 2.17348 0.00001 0.00004 -0.00002 0.00002 2.17350 A8 2.01665 0.00000 0.00005 -0.00007 -0.00002 2.01663 A9 2.09293 -0.00001 -0.00008 0.00010 0.00002 2.09295 A10 2.12512 0.00004 0.00004 0.00018 0.00022 2.12534 A11 2.12860 0.00000 0.00001 0.00001 0.00002 2.12862 A12 2.02947 -0.00003 -0.00006 -0.00018 -0.00024 2.02923 A13 1.95257 -0.00008 -0.00016 0.00001 -0.00015 1.95242 A14 1.89280 0.00001 0.00001 0.00005 0.00006 1.89286 A15 1.90591 0.00000 -0.00017 -0.00004 -0.00021 1.90570 A16 1.90327 0.00006 0.00016 0.00023 0.00039 1.90367 A17 1.92479 0.00003 0.00009 -0.00009 -0.00001 1.92478 A18 1.88293 -0.00001 0.00008 -0.00016 -0.00008 1.88284 A19 2.18201 0.00003 0.00003 0.00014 0.00017 2.18219 A20 2.01252 -0.00003 -0.00002 -0.00015 -0.00018 2.01234 A21 2.08863 0.00000 0.00000 0.00002 0.00002 2.08865 A22 2.12636 0.00003 0.00004 0.00014 0.00018 2.12654 A23 2.12538 0.00001 0.00001 0.00005 0.00007 2.12544 A24 2.03145 -0.00004 -0.00005 -0.00019 -0.00025 2.03120 D1 2.11125 0.00002 0.00087 -0.00265 -0.00178 2.10947 D2 -1.01288 -0.00002 -0.00007 -0.00335 -0.00342 -1.01630 D3 -2.06738 0.00000 0.00087 -0.00264 -0.00177 -2.06915 D4 1.09168 -0.00003 -0.00007 -0.00334 -0.00341 1.08827 D5 -0.00848 0.00002 0.00120 -0.00319 -0.00199 -0.01047 D6 -3.13261 -0.00002 0.00027 -0.00389 -0.00363 -3.13624 D7 1.18187 -0.00002 0.00148 -0.00335 -0.00187 1.18000 D8 -3.00148 0.00001 0.00159 -0.00302 -0.00144 -3.00292 D9 -0.95384 0.00000 0.00159 -0.00321 -0.00162 -0.95546 D10 -0.93361 -0.00003 0.00121 -0.00312 -0.00190 -0.93551 D11 1.16622 0.00000 0.00132 -0.00279 -0.00147 1.16475 D12 -3.06933 -0.00001 0.00133 -0.00298 -0.00165 -3.07098 D13 -2.97732 -0.00001 0.00127 -0.00296 -0.00169 -2.97900 D14 -0.87749 0.00002 0.00138 -0.00264 -0.00125 -0.87874 D15 1.17015 0.00001 0.00139 -0.00282 -0.00144 1.16872 D16 -3.13050 -0.00007 -0.00100 -0.00072 -0.00173 -3.13223 D17 0.01080 0.00003 -0.00052 0.00147 0.00095 0.01175 D18 -0.00709 -0.00003 -0.00002 0.00000 -0.00002 -0.00711 D19 3.13422 0.00007 0.00046 0.00220 0.00266 3.13688 D20 -2.04682 0.00000 -0.00025 0.00148 0.00123 -2.04559 D21 1.08770 0.00004 0.00062 0.00253 0.00316 1.09085 D22 2.14266 0.00000 -0.00027 0.00126 0.00099 2.14365 D23 -1.00601 0.00004 0.00061 0.00231 0.00292 -1.00309 D24 0.07808 -0.00004 -0.00051 0.00137 0.00086 0.07894 D25 -3.07059 0.00000 0.00036 0.00242 0.00279 -3.06780 D26 3.13708 0.00008 0.00123 0.00090 0.00213 3.13921 D27 -0.00721 0.00004 0.00041 0.00119 0.00160 -0.00561 D28 0.00284 0.00004 0.00032 -0.00019 0.00013 0.00297 D29 -3.14144 0.00000 -0.00050 0.00010 -0.00040 3.14134 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005950 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-7.494149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278279 -0.124487 -1.143299 2 6 0 0.963098 0.732412 -1.147308 3 6 0 1.869500 0.728333 -2.101782 4 6 0 -0.332893 -1.054055 0.100078 5 6 0 -0.519220 -0.273044 1.378026 6 6 0 0.344589 -0.230769 2.370570 7 1 0 -1.161510 0.509379 -1.142289 8 1 0 -0.309948 -0.727637 -2.043874 9 1 0 1.090822 1.367454 -0.289288 10 1 0 2.742237 1.351647 -2.055176 11 1 0 1.777079 0.103600 -2.971474 12 1 0 -1.165888 -1.741411 -0.020655 13 1 0 0.577589 -1.639757 0.147163 14 1 0 -1.438527 0.284243 1.447073 15 1 0 0.160228 0.344898 3.257653 16 1 0 1.271422 -0.773307 2.337583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508413 0.000000 3 C 2.501789 1.316283 0.000000 4 C 1.553405 2.535159 3.588263 0.000000 5 C 2.537164 3.096050 4.337949 1.509253 0.000000 6 C 3.570229 3.699424 4.821531 2.508368 1.316471 7 H 1.087145 2.136289 3.186784 2.162038 2.716010 8 H 1.084356 2.134531 2.621678 2.168780 3.458302 9 H 2.197649 1.075077 2.073632 2.835891 2.839614 10 H 3.483391 2.091174 1.073482 4.459703 5.006356 11 H 2.760207 2.094170 1.074801 3.902125 4.932849 12 H 2.159311 3.452786 4.432189 1.086700 2.128519 13 H 2.166529 2.729736 3.512070 1.083624 2.141475 14 H 2.867623 3.563633 4.871820 2.197240 1.077248 15 H 4.447582 4.494269 5.638455 3.488626 2.092008 16 H 3.865111 3.808769 4.724466 2.767503 2.092226 6 7 8 9 10 6 C 0.000000 7 H 3.893113 0.000000 8 H 4.490279 1.751634 0.000000 9 H 3.191555 2.556737 3.070853 0.000000 10 H 5.276360 4.096587 3.693154 2.417805 0.000000 11 H 5.540872 3.485094 2.430448 3.043419 1.824488 12 H 3.206484 2.514784 2.419460 3.850967 5.383282 13 H 2.642550 3.050564 2.533837 3.081755 4.299360 14 H 2.073063 2.613852 3.805825 3.253599 5.557328 15 H 1.073452 4.597122 5.429326 3.806890 5.992200 16 H 1.074456 4.435533 4.658324 3.393512 5.096573 11 12 13 14 15 11 H 0.000000 12 H 4.557680 0.000000 13 H 3.768815 1.754482 0.000000 14 H 5.467752 2.516314 3.075105 0.000000 15 H 6.440066 4.105919 3.713246 2.416174 0.000000 16 H 5.404696 3.526896 2.455622 3.042244 1.825285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703030 0.958430 -0.262265 2 6 0 -1.352261 -0.402010 -0.317172 3 6 0 -2.537337 -0.683914 0.181551 4 6 0 0.659959 0.916957 0.481782 5 6 0 1.696699 0.135101 -0.287450 6 6 0 2.275457 -0.969984 0.133169 7 1 0 -0.536829 1.326535 -1.271601 8 1 0 -1.362990 1.659389 0.236672 9 1 0 -0.772578 -1.173534 -0.790995 10 1 0 -2.954042 -1.671596 0.124936 11 1 0 -3.142604 0.060659 0.665762 12 1 0 1.010634 1.936939 0.614375 13 1 0 0.516109 0.484187 1.464767 14 1 0 1.955370 0.538632 -1.252186 15 1 0 3.006811 -1.486871 -0.458647 16 1 0 2.043201 -1.401822 1.089218 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044600 1.9307516 1.6598180 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 217.6661675885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661126 A.U. after 9 cycles Convg = 0.2620D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006932 -0.000031662 0.000059549 2 6 -0.000025672 0.000013107 0.000011612 3 6 -0.000006787 0.000057205 -0.000036553 4 6 0.000021461 0.000060869 -0.000063127 5 6 -0.000042019 -0.000054567 0.000018567 6 6 -0.000003565 0.000010864 -0.000009940 7 1 -0.000022996 -0.000002499 -0.000001755 8 1 -0.000015375 -0.000008368 0.000005839 9 1 0.000025239 -0.000022264 0.000007490 10 1 0.000012012 -0.000014568 -0.000002625 11 1 0.000025108 -0.000029068 0.000014624 12 1 0.000001123 -0.000003983 0.000008277 13 1 0.000004189 0.000002999 -0.000004937 14 1 0.000004598 0.000023070 -0.000012488 15 1 0.000006027 -0.000003052 0.000001374 16 1 0.000009726 0.000001917 0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063127 RMS 0.000024501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069434 RMS 0.000014500 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 7.66D-01 RLast= 1.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00258 0.00331 0.01267 0.01755 Eigenvalues --- 0.02670 0.02770 0.03014 0.03810 0.04301 Eigenvalues --- 0.04671 0.05352 0.05437 0.09059 0.09241 Eigenvalues --- 0.12544 0.12951 0.14337 0.15863 0.15986 Eigenvalues --- 0.16000 0.16012 0.16034 0.20391 0.21463 Eigenvalues --- 0.22068 0.22773 0.27714 0.28609 0.31677 Eigenvalues --- 0.36768 0.37161 0.37227 0.37230 0.37230 Eigenvalues --- 0.37231 0.37245 0.37275 0.37379 0.37541 Eigenvalues --- 0.54043 0.663981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57568163D-07. Quartic linear search produced a step of -0.18926. Iteration 1 RMS(Cart)= 0.00095744 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85049 0.00003 0.00007 -0.00004 0.00003 2.85052 R2 2.93551 -0.00007 0.00011 -0.00038 -0.00027 2.93524 R3 2.05441 0.00002 -0.00002 0.00006 0.00004 2.05445 R4 2.04914 0.00000 -0.00003 0.00003 0.00000 2.04914 R5 2.48741 0.00004 0.00006 -0.00002 0.00004 2.48745 R6 2.03160 0.00000 0.00000 -0.00001 -0.00001 2.03159 R7 2.02859 0.00000 -0.00001 0.00001 0.00000 2.02859 R8 2.03108 0.00000 0.00000 0.00001 0.00000 2.03108 R9 2.85208 -0.00001 0.00005 -0.00010 -0.00005 2.85203 R10 2.05356 0.00000 -0.00003 0.00004 0.00001 2.05358 R11 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04775 R12 2.48777 0.00000 0.00005 -0.00006 0.00000 2.48777 R13 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R14 2.02853 0.00000 -0.00001 0.00001 0.00000 2.02853 R15 2.03043 0.00001 0.00000 0.00001 0.00001 2.03044 A1 1.95089 0.00000 0.00002 -0.00009 -0.00007 1.95081 A2 1.91494 0.00002 -0.00001 0.00021 0.00020 1.91514 A3 1.91539 0.00001 -0.00002 0.00006 0.00004 1.91543 A4 1.89610 0.00000 0.00000 0.00001 0.00001 1.89611 A5 1.90804 -0.00001 -0.00003 -0.00007 -0.00009 1.90794 A6 1.87691 0.00000 0.00005 -0.00013 -0.00008 1.87683 A7 2.17350 0.00001 0.00000 0.00001 0.00001 2.17350 A8 2.01663 0.00001 0.00000 0.00005 0.00006 2.01669 A9 2.09295 -0.00002 0.00000 -0.00007 -0.00007 2.09287 A10 2.12534 0.00001 -0.00004 0.00012 0.00007 2.12541 A11 2.12862 0.00000 0.00000 0.00000 0.00000 2.12861 A12 2.02923 -0.00001 0.00005 -0.00012 -0.00007 2.02916 A13 1.95242 0.00001 0.00003 -0.00004 -0.00001 1.95241 A14 1.89286 0.00000 -0.00001 0.00006 0.00005 1.89291 A15 1.90570 -0.00001 0.00004 -0.00010 -0.00006 1.90564 A16 1.90367 -0.00002 -0.00007 0.00002 -0.00005 1.90361 A17 1.92478 0.00001 0.00000 0.00007 0.00008 1.92486 A18 1.88284 0.00000 0.00002 -0.00002 -0.00001 1.88284 A19 2.18219 0.00000 -0.00003 0.00002 -0.00002 2.18217 A20 2.01234 0.00000 0.00003 -0.00004 -0.00001 2.01233 A21 2.08865 0.00000 0.00000 0.00002 0.00002 2.08867 A22 2.12654 0.00000 -0.00003 0.00008 0.00004 2.12658 A23 2.12544 0.00000 -0.00001 0.00003 0.00002 2.12546 A24 2.03120 -0.00001 0.00005 -0.00011 -0.00006 2.03114 D1 2.10947 -0.00001 0.00034 -0.00106 -0.00073 2.10875 D2 -1.01630 0.00000 0.00065 -0.00071 -0.00006 -1.01636 D3 -2.06915 -0.00001 0.00033 -0.00096 -0.00063 -2.06977 D4 1.08827 0.00001 0.00064 -0.00061 0.00004 1.08831 D5 -0.01047 0.00000 0.00038 -0.00097 -0.00059 -0.01106 D6 -3.13624 0.00001 0.00069 -0.00061 0.00008 -3.13616 D7 1.18000 0.00002 0.00035 0.00122 0.00157 1.18157 D8 -3.00292 0.00001 0.00027 0.00126 0.00154 -3.00139 D9 -0.95546 0.00001 0.00031 0.00122 0.00152 -0.95394 D10 -0.93551 0.00000 0.00036 0.00100 0.00136 -0.93415 D11 1.16475 -0.00001 0.00028 0.00105 0.00133 1.16607 D12 -3.07098 -0.00001 0.00031 0.00100 0.00131 -3.06967 D13 -2.97900 0.00001 0.00032 0.00119 0.00151 -2.97749 D14 -0.87874 0.00001 0.00024 0.00124 0.00148 -0.87726 D15 1.16872 0.00001 0.00027 0.00119 0.00146 1.17018 D16 -3.13223 0.00002 0.00033 0.00027 0.00060 -3.13164 D17 0.01175 -0.00003 -0.00018 -0.00024 -0.00042 0.01133 D18 -0.00711 0.00001 0.00000 -0.00010 -0.00010 -0.00720 D19 3.13688 -0.00004 -0.00050 -0.00061 -0.00111 3.13576 D20 -2.04559 0.00001 -0.00023 0.00050 0.00027 -2.04532 D21 1.09085 -0.00001 -0.00060 0.00020 -0.00039 1.09046 D22 2.14365 0.00000 -0.00019 0.00043 0.00025 2.14390 D23 -1.00309 -0.00001 -0.00055 0.00014 -0.00042 -1.00351 D24 0.07894 0.00001 -0.00016 0.00040 0.00024 0.07918 D25 -3.06780 -0.00001 -0.00053 0.00010 -0.00042 -3.06822 D26 3.13921 -0.00001 -0.00040 0.00024 -0.00016 3.13905 D27 -0.00561 0.00000 -0.00030 0.00021 -0.00009 -0.00570 D28 0.00297 0.00001 -0.00002 0.00055 0.00053 0.00350 D29 3.14134 0.00001 0.00008 0.00052 0.00060 -3.14125 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002242 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-1.119080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278428 -0.123882 -1.142956 2 6 0 0.963288 0.732554 -1.147449 3 6 0 1.869412 0.728027 -2.102211 4 6 0 -0.332397 -1.053902 0.099934 5 6 0 -0.519649 -0.273567 1.378130 6 6 0 0.344093 -0.230670 2.370702 7 1 0 -1.161559 0.510157 -1.141103 8 1 0 -0.310945 -0.726707 -2.043721 9 1 0 1.091894 1.367196 -0.289270 10 1 0 2.742692 1.350594 -2.055752 11 1 0 1.776679 0.102949 -2.971625 12 1 0 -1.164759 -1.741974 -0.021144 13 1 0 0.578610 -1.638798 0.146861 14 1 0 -1.439314 0.283160 1.447069 15 1 0 0.159170 0.344573 3.257943 16 1 0 1.271513 -0.772210 2.337593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508429 0.000000 3 C 2.501826 1.316302 0.000000 4 C 1.553263 2.534993 3.587852 0.000000 5 C 2.537020 3.096762 4.338615 1.509229 0.000000 6 C 3.569976 3.699810 4.822101 2.508333 1.316469 7 H 1.087166 2.136463 3.187158 2.161935 2.715291 8 H 1.084359 2.134576 2.621760 2.168589 3.458029 9 H 2.197697 1.075072 2.073602 2.835807 2.840669 10 H 3.483453 2.091236 1.073484 4.459234 5.007227 11 H 2.760243 2.094188 1.074803 3.901408 4.933078 12 H 2.159228 3.452598 4.431471 1.086706 2.128463 13 H 2.166359 2.728832 3.510891 1.083623 2.141507 14 H 2.867328 3.564544 4.872675 2.197219 1.077256 15 H 4.447342 4.494954 5.639434 3.488608 2.092030 16 H 3.864824 3.808521 4.724410 2.767489 2.092242 6 7 8 9 10 6 C 0.000000 7 H 3.892119 0.000000 8 H 4.490241 1.751598 0.000000 9 H 3.191839 2.556988 3.070910 0.000000 10 H 5.277042 4.097084 3.693240 2.417823 0.000000 11 H 5.541125 3.485666 2.430536 3.043398 1.824451 12 H 3.206494 2.515235 2.418798 3.851144 5.382544 13 H 2.642592 3.050417 2.534141 3.080531 4.297816 14 H 2.073081 2.612912 3.805084 3.255307 5.558628 15 H 1.073451 4.596014 5.429207 3.807684 5.993499 16 H 1.074462 4.434594 4.658557 3.392599 5.096288 11 12 13 14 15 11 H 0.000000 12 H 4.556438 0.000000 13 H 3.767493 1.754482 0.000000 14 H 5.468083 2.516386 3.075139 0.000000 15 H 6.440670 4.105957 3.713289 2.416234 0.000000 16 H 5.404525 3.526969 2.455686 3.042273 1.825254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702748 0.958157 -0.262654 2 6 0 -1.352479 -0.402069 -0.317360 3 6 0 -2.537667 -0.683488 0.181423 4 6 0 0.659610 0.916390 0.482237 5 6 0 1.697100 0.135596 -0.287014 6 6 0 2.275677 -0.969873 0.132840 7 1 0 -0.535755 1.325970 -1.271989 8 1 0 -1.362669 1.659600 0.235659 9 1 0 -0.772862 -1.174057 -0.790500 10 1 0 -2.954558 -1.671131 0.125463 11 1 0 -3.142501 0.061282 0.665873 12 1 0 1.009947 1.936335 0.616044 13 1 0 0.515133 0.482675 1.464712 14 1 0 1.956036 0.539931 -1.251352 15 1 0 3.007506 -1.486085 -0.458977 16 1 0 2.042762 -1.402801 1.088241 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070599 1.9303745 1.6597114 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 217.6666368456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661217 A.U. after 8 cycles Convg = 0.4045D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010024 -0.000007512 -0.000001390 2 6 0.000001776 -0.000002569 0.000007781 3 6 0.000010225 -0.000005019 0.000000718 4 6 0.000001375 0.000010604 -0.000015633 5 6 0.000000156 0.000001507 0.000004702 6 6 0.000003693 0.000007432 0.000003398 7 1 0.000001190 0.000002784 -0.000006225 8 1 -0.000000261 0.000003961 -0.000004917 9 1 -0.000002995 0.000005952 0.000000841 10 1 -0.000002152 0.000001195 -0.000001553 11 1 -0.000002103 0.000004061 -0.000006266 12 1 0.000002503 -0.000003138 0.000006226 13 1 -0.000000785 -0.000005718 0.000006883 14 1 -0.000004086 -0.000007203 0.000002052 15 1 0.000003161 0.000003862 -0.000002297 16 1 -0.000001673 -0.000010200 0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015633 RMS 0.000005405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010369 RMS 0.000004239 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 8.13D-01 RLast= 4.87D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00265 0.00336 0.01271 0.01756 Eigenvalues --- 0.02676 0.02932 0.03082 0.04008 0.04374 Eigenvalues --- 0.04664 0.05290 0.05387 0.09012 0.09303 Eigenvalues --- 0.12516 0.12948 0.14284 0.15842 0.15996 Eigenvalues --- 0.16000 0.16010 0.16036 0.20460 0.21538 Eigenvalues --- 0.22003 0.22282 0.27602 0.28603 0.31862 Eigenvalues --- 0.36657 0.37154 0.37222 0.37230 0.37230 Eigenvalues --- 0.37232 0.37242 0.37291 0.37379 0.37530 Eigenvalues --- 0.54006 0.661821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09176334D-08. Quartic linear search produced a step of -0.15785. Iteration 1 RMS(Cart)= 0.00031485 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85052 0.00001 0.00000 0.00003 0.00002 2.85054 R2 2.93524 0.00001 0.00004 -0.00003 0.00001 2.93525 R3 2.05445 0.00000 -0.00001 0.00001 0.00001 2.05445 R4 2.04914 0.00000 0.00000 0.00001 0.00000 2.04915 R5 2.48745 0.00001 -0.00001 0.00002 0.00001 2.48746 R6 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R7 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R8 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R9 2.85203 0.00001 0.00001 0.00001 0.00002 2.85205 R10 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R11 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R12 2.48777 0.00001 0.00000 0.00001 0.00001 2.48777 R13 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 A1 1.95081 -0.00001 0.00001 -0.00003 -0.00001 1.95080 A2 1.91514 0.00000 -0.00003 0.00000 -0.00003 1.91511 A3 1.91543 0.00000 -0.00001 0.00001 0.00000 1.91543 A4 1.89611 0.00001 0.00000 0.00003 0.00003 1.89614 A5 1.90794 0.00001 0.00001 0.00003 0.00005 1.90799 A6 1.87683 0.00000 0.00001 -0.00004 -0.00003 1.87680 A7 2.17350 0.00000 0.00000 0.00002 0.00002 2.17353 A8 2.01669 0.00000 -0.00001 -0.00001 -0.00001 2.01667 A9 2.09287 0.00000 0.00001 -0.00001 0.00000 2.09287 A10 2.12541 0.00000 -0.00001 0.00001 0.00000 2.12541 A11 2.12861 0.00000 0.00000 0.00001 0.00001 2.12863 A12 2.02916 0.00000 0.00001 -0.00002 -0.00001 2.02915 A13 1.95241 0.00001 0.00000 0.00003 0.00003 1.95244 A14 1.89291 0.00000 -0.00001 0.00004 0.00004 1.89295 A15 1.90564 0.00001 0.00001 0.00004 0.00005 1.90569 A16 1.90361 0.00000 0.00001 -0.00004 -0.00003 1.90358 A17 1.92486 -0.00001 -0.00001 -0.00004 -0.00005 1.92481 A18 1.88284 0.00000 0.00000 -0.00004 -0.00004 1.88280 A19 2.18217 0.00000 0.00000 0.00001 0.00002 2.18218 A20 2.01233 0.00000 0.00000 -0.00002 -0.00002 2.01231 A21 2.08867 0.00000 0.00000 0.00001 0.00000 2.08868 A22 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A23 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A24 2.03114 0.00000 0.00001 -0.00002 -0.00001 2.03113 D1 2.10875 0.00000 0.00011 0.00030 0.00042 2.10916 D2 -1.01636 0.00000 0.00001 0.00025 0.00026 -1.01610 D3 -2.06977 0.00000 0.00010 0.00032 0.00042 -2.06935 D4 1.08831 0.00000 -0.00001 0.00027 0.00027 1.08857 D5 -0.01106 0.00000 0.00009 0.00027 0.00037 -0.01069 D6 -3.13616 0.00000 -0.00001 0.00022 0.00021 -3.13595 D7 1.18157 0.00000 -0.00025 0.00003 -0.00022 1.18135 D8 -3.00139 0.00000 -0.00024 0.00003 -0.00021 -3.00160 D9 -0.95394 0.00000 -0.00024 0.00003 -0.00022 -0.95416 D10 -0.93415 0.00000 -0.00022 0.00002 -0.00019 -0.93434 D11 1.16607 0.00000 -0.00021 0.00002 -0.00019 1.16589 D12 -3.06967 0.00000 -0.00021 0.00002 -0.00019 -3.06985 D13 -2.97749 0.00000 -0.00024 0.00004 -0.00020 -2.97769 D14 -0.87726 0.00000 -0.00023 0.00004 -0.00019 -0.87745 D15 1.17018 0.00000 -0.00023 0.00004 -0.00019 1.16999 D16 -3.13164 0.00000 -0.00009 -0.00005 -0.00014 -3.13178 D17 0.01133 0.00000 0.00007 -0.00005 0.00001 0.01134 D18 -0.00720 0.00000 0.00002 0.00000 0.00002 -0.00719 D19 3.13576 0.00001 0.00018 0.00000 0.00017 3.13594 D20 -2.04532 0.00000 -0.00004 -0.00027 -0.00031 -2.04563 D21 1.09046 0.00000 0.00006 -0.00036 -0.00030 1.09016 D22 2.14390 -0.00001 -0.00004 -0.00032 -0.00036 2.14354 D23 -1.00351 0.00000 0.00007 -0.00041 -0.00034 -1.00385 D24 0.07918 0.00000 -0.00004 -0.00022 -0.00026 0.07892 D25 -3.06822 0.00000 0.00007 -0.00031 -0.00024 -3.06847 D26 3.13905 0.00000 0.00003 -0.00014 -0.00011 3.13893 D27 -0.00570 -0.00001 0.00001 -0.00027 -0.00026 -0.00596 D28 0.00350 -0.00001 -0.00008 -0.00005 -0.00013 0.00337 D29 -3.14125 -0.00001 -0.00009 -0.00018 -0.00027 -3.14152 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-8.770223D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5084 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3163 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0751 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0735 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0748 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5092 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0867 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.7735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7292 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.7458 -DE/DX = 0.0 ! ! A4 A(4,1,7) 108.6391 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.3171 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.5342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5327 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.5478 -DE/DX = 0.0 ! ! A9 A(3,2,9) 119.9129 -DE/DX = 0.0 ! ! A10 A(2,3,10) 121.7771 -DE/DX = 0.0 ! ! A11 A(2,3,11) 121.9606 -DE/DX = 0.0 ! ! A12 A(10,3,11) 116.2623 -DE/DX = 0.0 ! ! A13 A(1,4,5) 111.8649 -DE/DX = 0.0 ! ! A14 A(1,4,12) 108.4558 -DE/DX = 0.0 ! ! A15 A(1,4,13) 109.1852 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.069 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.2862 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.8787 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0291 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.2981 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.672 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8441 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.7801 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 120.8222 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -58.2332 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -118.5893 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 62.3553 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -0.6336 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -179.689 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 67.6992 -DE/DX = 0.0 ! ! D8 D(2,1,4,12) -171.9667 -DE/DX = 0.0 ! ! D9 D(2,1,4,13) -54.6568 -DE/DX = 0.0 ! ! D10 D(7,1,4,5) -53.5229 -DE/DX = 0.0 ! ! D11 D(7,1,4,12) 66.8112 -DE/DX = 0.0 ! ! D12 D(7,1,4,13) -175.8789 -DE/DX = 0.0 ! ! D13 D(8,1,4,5) -170.5976 -DE/DX = 0.0 ! ! D14 D(8,1,4,12) -50.2635 -DE/DX = 0.0 ! ! D15 D(8,1,4,13) 67.0464 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) -179.4295 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 0.6493 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -0.4127 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 179.6661 -DE/DX = 0.0 ! ! D20 D(1,4,5,6) -117.1882 -DE/DX = 0.0 ! ! D21 D(1,4,5,14) 62.4788 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 122.8363 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -57.4967 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 4.5367 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -175.7963 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.8542 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -0.3267 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2006 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278428 -0.123882 -1.142956 2 6 0 0.963288 0.732554 -1.147449 3 6 0 1.869412 0.728027 -2.102211 4 6 0 -0.332397 -1.053902 0.099934 5 6 0 -0.519649 -0.273567 1.378130 6 6 0 0.344093 -0.230670 2.370702 7 1 0 -1.161559 0.510157 -1.141103 8 1 0 -0.310945 -0.726707 -2.043721 9 1 0 1.091894 1.367196 -0.289270 10 1 0 2.742692 1.350594 -2.055752 11 1 0 1.776679 0.102949 -2.971625 12 1 0 -1.164759 -1.741974 -0.021144 13 1 0 0.578610 -1.638798 0.146861 14 1 0 -1.439314 0.283160 1.447069 15 1 0 0.159170 0.344573 3.257943 16 1 0 1.271513 -0.772210 2.337593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508429 0.000000 3 C 2.501826 1.316302 0.000000 4 C 1.553263 2.534993 3.587852 0.000000 5 C 2.537020 3.096762 4.338615 1.509229 0.000000 6 C 3.569976 3.699810 4.822101 2.508333 1.316469 7 H 1.087166 2.136463 3.187158 2.161935 2.715291 8 H 1.084359 2.134576 2.621760 2.168589 3.458029 9 H 2.197697 1.075072 2.073602 2.835807 2.840669 10 H 3.483453 2.091236 1.073484 4.459234 5.007227 11 H 2.760243 2.094188 1.074803 3.901408 4.933078 12 H 2.159228 3.452598 4.431471 1.086706 2.128463 13 H 2.166359 2.728832 3.510891 1.083623 2.141507 14 H 2.867328 3.564544 4.872675 2.197219 1.077256 15 H 4.447342 4.494954 5.639434 3.488608 2.092030 16 H 3.864824 3.808521 4.724410 2.767489 2.092242 6 7 8 9 10 6 C 0.000000 7 H 3.892119 0.000000 8 H 4.490241 1.751598 0.000000 9 H 3.191839 2.556988 3.070910 0.000000 10 H 5.277042 4.097084 3.693240 2.417823 0.000000 11 H 5.541125 3.485666 2.430536 3.043398 1.824451 12 H 3.206494 2.515235 2.418798 3.851144 5.382544 13 H 2.642592 3.050417 2.534141 3.080531 4.297816 14 H 2.073081 2.612912 3.805084 3.255307 5.558628 15 H 1.073451 4.596014 5.429207 3.807684 5.993499 16 H 1.074462 4.434594 4.658557 3.392599 5.096288 11 12 13 14 15 11 H 0.000000 12 H 4.556438 0.000000 13 H 3.767493 1.754482 0.000000 14 H 5.468083 2.516386 3.075139 0.000000 15 H 6.440670 4.105957 3.713289 2.416234 0.000000 16 H 5.404525 3.526969 2.455686 3.042273 1.825254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702748 0.958157 -0.262654 2 6 0 -1.352479 -0.402069 -0.317360 3 6 0 -2.537667 -0.683488 0.181423 4 6 0 0.659610 0.916390 0.482237 5 6 0 1.697100 0.135596 -0.287014 6 6 0 2.275677 -0.969873 0.132840 7 1 0 -0.535755 1.325970 -1.271989 8 1 0 -1.362669 1.659600 0.235659 9 1 0 -0.772862 -1.174057 -0.790500 10 1 0 -2.954558 -1.671131 0.125463 11 1 0 -3.142501 0.061282 0.665873 12 1 0 1.009947 1.936335 0.616044 13 1 0 0.515133 0.482675 1.464712 14 1 0 1.956036 0.539931 -1.251352 15 1 0 3.007506 -1.486085 -0.458977 16 1 0 2.042762 -1.402801 1.088241 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070599 1.9303745 1.6597114 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65286 -0.63721 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43551 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02701 1.04080 Alpha virt. eigenvalues -- 1.08679 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63878 1.66023 Alpha virt. eigenvalues -- 1.73925 1.77062 2.01319 2.08158 2.33011 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462651 0.265662 -0.080369 0.248845 -0.091491 0.000615 2 C 0.265662 5.290718 0.544561 -0.090472 -0.000165 0.000110 3 C -0.080369 0.544561 5.195739 0.000538 0.000198 0.000054 4 C 0.248845 -0.090472 0.000538 5.455980 0.270161 -0.078908 5 C -0.091491 -0.000165 0.000198 0.270161 5.288905 0.541970 6 C 0.000615 0.000110 0.000054 -0.078908 0.541970 5.195658 7 H 0.383746 -0.048365 0.000666 -0.048721 -0.001455 0.000181 8 H 0.393966 -0.050609 0.001973 -0.037514 0.003526 -0.000048 9 H -0.039530 0.394988 -0.038970 -0.001725 0.004259 0.001674 10 H 0.002671 -0.051773 0.396779 -0.000070 0.000001 0.000000 11 H -0.001840 -0.054822 0.399799 0.000013 -0.000001 0.000000 12 H -0.044840 0.004086 -0.000026 0.386856 -0.048689 0.001061 13 H -0.041350 -0.000314 0.000864 0.388731 -0.048849 0.001849 14 H 0.000038 0.000154 0.000000 -0.040629 0.397758 -0.041057 15 H -0.000071 0.000002 0.000000 0.002579 -0.051578 0.395995 16 H 0.000001 0.000067 0.000004 -0.001786 -0.054380 0.399410 7 8 9 10 11 12 1 C 0.383746 0.393966 -0.039530 0.002671 -0.001840 -0.044840 2 C -0.048365 -0.050609 0.394988 -0.051773 -0.054822 0.004086 3 C 0.000666 0.001973 -0.038970 0.396779 0.399799 -0.000026 4 C -0.048721 -0.037514 -0.001725 -0.000070 0.000013 0.386856 5 C -0.001455 0.003526 0.004259 0.000001 -0.000001 -0.048689 6 C 0.000181 -0.000048 0.001674 0.000000 0.000000 0.001061 7 H 0.514257 -0.023282 -0.000049 -0.000066 0.000083 -0.000456 8 H -0.023282 0.491677 0.002173 0.000058 0.002396 -0.002193 9 H -0.000049 0.002173 0.441877 -0.001941 0.002189 0.000020 10 H -0.000066 0.000058 -0.001941 0.467842 -0.021971 0.000001 11 H 0.000083 0.002396 0.002189 -0.021971 0.472545 -0.000001 12 H -0.000456 -0.002193 0.000020 0.000001 -0.000001 0.503819 13 H 0.003158 -0.000744 0.000339 -0.000011 0.000046 -0.021916 14 H 0.001978 -0.000037 0.000078 0.000000 0.000000 -0.000656 15 H 0.000000 0.000001 0.000035 0.000000 0.000000 -0.000063 16 H 0.000006 0.000000 0.000050 0.000000 0.000000 0.000055 13 14 15 16 1 C -0.041350 0.000038 -0.000071 0.000001 2 C -0.000314 0.000154 0.000002 0.000067 3 C 0.000864 0.000000 0.000000 0.000004 4 C 0.388731 -0.040629 0.002579 -0.001786 5 C -0.048849 0.397758 -0.051578 -0.054380 6 C 0.001849 -0.041057 0.395995 0.399410 7 H 0.003158 0.001978 0.000000 0.000006 8 H -0.000744 -0.000037 0.000001 0.000000 9 H 0.000339 0.000078 0.000035 0.000050 10 H -0.000011 0.000000 0.000000 0.000000 11 H 0.000046 0.000000 0.000000 0.000000 12 H -0.021916 -0.000656 -0.000063 0.000055 13 H 0.489409 0.002209 0.000054 0.002247 14 H 0.002209 0.460400 -0.002096 0.002299 15 H 0.000054 -0.002096 0.466344 -0.021369 16 H 0.002247 0.002299 -0.021369 0.464951 Mulliken atomic charges: 1 1 C -0.458704 2 C -0.203825 3 C -0.421811 4 C -0.453878 5 C -0.210170 6 C -0.418563 7 H 0.218319 8 H 0.218660 9 H 0.234534 10 H 0.208480 11 H 0.201566 12 H 0.222943 13 H 0.224278 14 H 0.219560 15 H 0.210166 16 H 0.208447 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 2 C 0.030708 3 C -0.011765 4 C -0.006657 5 C 0.009390 6 C 0.000050 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2967 Z= -0.0515 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0504 YY= -37.4368 ZZ= -39.2193 XY= -0.8889 XZ= -2.1032 YZ= -0.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1482 YY= 1.4654 ZZ= -0.3172 XY= -0.8889 XZ= -2.1032 YZ= -0.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7446 YYY= -0.4744 ZZZ= -0.0852 XYY= -0.1295 XXY= -4.9243 XXZ= 1.0507 XZZ= 4.0019 YZZ= 0.8153 YYZ= 0.1337 XYZ= -1.8098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7671 YYYY= -212.9038 ZZZZ= -90.0145 XXXY= -11.2097 XXXZ= -30.3077 YYYX= 2.8053 YYYZ= 1.4208 ZZZX= -2.5844 ZZZY= -2.9697 XXYY= -148.5184 XXZZ= -145.8633 YYZZ= -50.9617 XXYZ= 1.2997 YYXZ= 0.0210 ZZXY= -3.3495 N-N= 2.176666368456D+02 E-N=-9.735501676006D+02 KE= 2.312811705506D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|22-Oct-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,-0.6223817358,-0.074975 2279,-1.0430375198|C,0.6193333726,0.7814608222,-1.0475307161|C,1.52545 74003,0.776933182,-2.0022929789|C,-0.6763513311,-1.004995767,0.1998528 82|C,-0.8636033445,-0.2246603811,1.4780487091|C,0.0001390376,-0.181763 7692,2.4706207582|H,-1.5055130065,0.5590632571,-1.0411845044|H,-0.6548 988026,-0.6778007471,-1.9438030142|H,0.7479400329,1.4161026386,-0.1893 520922|H,2.3987380569,1.3995008559,-1.9558340092|H,1.4327244278,0.1518 559688,-2.8717063822|H,-1.508713372,-1.693067106,0.0787739162|H,0.2346 558047,-1.5898912475,0.2467795812|H,-1.7832682614,0.3320669327,1.54698 70088|H,-0.1847841385,0.3934792598,3.3578613839|H,0.9275588643,-0.7233 029664,2.4375113051||Version=IA32W-G03RevC.01|State=1-A|HF=-231.692661 2|RMSD=4.045e-009|RMSF=5.405e-006|Dipole=-0.1223806,-0.054043,0.006637 3|PG=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 22 16:10:29 2012.