Entering Link 1 = C:\G03W\l1.exe PID= 3692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Gauche4_OPT 1.chk -------------------------------- # 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------ Gauche4_OPT1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.97064 -1.49579 1.17248 H -1.43771 -2.42363 1.1728 H -2.23771 -1.0319 2.09897 C -2.30735 -0.90817 -0.00136 H -2.04028 -1.37206 -0.92785 C -3.07438 0.42722 -0.00181 H -3.68998 0.48525 0.87144 H -3.68883 0.48531 -0.87587 C -2.07103 1.59551 -0.00111 H -2.60396 2.52335 -0.00142 H -1.45657 1.53742 0.87295 C -1.18502 1.512 -1.25793 H -0.26872 0.96013 -1.23085 C -1.56585 2.13749 -2.39824 H -2.48215 2.68937 -2.42532 H -0.95025 2.07947 -3.27149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -1.970638 -1.495787 1.172481 2 1 0 -1.437707 -2.423625 1.172798 3 1 0 -2.237714 -1.031902 2.098970 4 6 0 -2.307355 -0.908170 -0.001357 5 1 0 -2.040280 -1.372055 -0.927845 6 6 0 -3.074376 0.427225 -0.001812 7 1 0 -3.689982 0.485246 0.871436 8 1 0 -3.688831 0.485311 -0.875866 9 6 0 -2.071028 1.595511 -0.001108 10 1 0 -2.603958 2.523350 -0.001425 11 1 0 -1.456572 1.537424 0.872946 12 6 0 -1.185015 1.512003 -1.257933 13 1 0 -0.268719 0.960126 -1.230852 14 6 0 -1.565852 2.137491 -2.398238 15 1 0 -2.482148 2.689368 -2.425318 16 1 0 -0.950247 2.079468 -3.271487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691219 2.432624 2.148263 3.067328 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 3.308098 4.234691 3.367701 2.514809 3.109057 10 H 4.234691 5.216464 4.145552 3.444314 4.043534 11 H 3.091012 3.972428 2.952076 2.732978 3.471114 12 C 3.946000 4.632653 4.341477 2.948875 3.026256 13 H 3.834586 4.312058 4.351187 3.026256 2.944369 14 C 5.110244 5.794178 5.542682 3.946000 3.834586 15 H 5.542682 6.338770 5.863172 4.341477 4.351188 16 H 5.794178 6.345639 6.338769 4.632653 4.312057 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 3.471114 2.272510 3.067328 14 C 3.308098 4.234691 3.091012 2.509019 2.640315 15 H 3.367701 4.145553 2.952077 2.691159 2.432624 16 H 4.234690 5.216464 3.972427 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210285 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392902 2.524733 -0.415471 2 1 0 -0.497891 3.133511 -1.289122 3 1 0 -0.908348 2.787310 0.484679 4 6 0 0.392902 1.421124 -0.449031 5 1 0 0.908348 1.158547 -1.349181 6 6 0 0.544005 0.544939 0.808373 7 1 0 0.439018 1.153717 1.682025 8 1 0 1.509935 0.084635 0.808373 9 6 0 -0.544005 -0.544939 0.808373 10 1 0 -0.439018 -1.153717 1.682025 11 1 0 -1.509935 -0.084635 0.808373 12 6 0 -0.392902 -1.421124 -0.449031 13 1 0 -0.908348 -1.158547 -1.349181 14 6 0 0.392902 -2.524733 -0.415471 15 1 0 0.908348 -2.787310 0.484679 16 1 0 0.497891 -3.133511 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248798 1.8528590 1.7493311 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.2057058166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.682482826 A.U. after 11 cycles Convg = 0.6522D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17647 -11.17629 -11.16488 -11.16471 -11.15955 Alpha occ. eigenvalues -- -11.15954 -1.09577 -1.03697 -0.96762 -0.86315 Alpha occ. eigenvalues -- -0.77419 -0.73697 -0.66542 -0.62912 -0.60754 Alpha occ. eigenvalues -- -0.56381 -0.54808 -0.54529 -0.50594 -0.47425 Alpha occ. eigenvalues -- -0.46346 -0.36030 -0.34450 Alpha virt. eigenvalues -- 0.17113 0.18823 0.27925 0.30531 0.30532 Alpha virt. eigenvalues -- 0.31342 0.34587 0.35414 0.37011 0.37081 Alpha virt. eigenvalues -- 0.38472 0.39187 0.45963 0.48691 0.50541 Alpha virt. eigenvalues -- 0.56628 0.57803 0.86386 0.88692 0.93412 Alpha virt. eigenvalues -- 0.95860 0.99130 1.01220 1.01952 1.03834 Alpha virt. eigenvalues -- 1.07560 1.07645 1.09131 1.10092 1.12918 Alpha virt. eigenvalues -- 1.19001 1.22582 1.30708 1.32056 1.34604 Alpha virt. eigenvalues -- 1.35079 1.37307 1.39722 1.39998 1.45333 Alpha virt. eigenvalues -- 1.46010 1.46183 1.58854 1.65434 1.66609 Alpha virt. eigenvalues -- 1.73755 1.78951 1.97056 2.09355 2.36041 Alpha virt. eigenvalues -- 2.51584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227702 0.394367 0.400076 0.523951 -0.039684 -0.090496 2 H 0.394367 0.463304 -0.018973 -0.050313 -0.001248 0.002491 3 H 0.400076 -0.018973 0.465065 -0.054184 0.001942 -0.001953 4 C 0.523951 -0.050313 -0.054184 5.314278 0.399266 0.278371 5 H -0.039684 -0.001248 0.001942 0.399266 0.437617 -0.030615 6 C -0.090496 0.002491 -0.001953 0.278371 -0.030615 5.456798 7 H -0.000614 0.000047 0.001569 -0.043628 0.001665 0.389011 8 H 0.002709 -0.000053 0.000056 -0.042345 -0.001140 0.384401 9 C 0.000750 -0.000052 0.000207 -0.100187 0.000431 0.244121 10 H -0.000038 0.000001 -0.000005 0.004395 -0.000023 -0.042389 11 H 0.002718 -0.000019 0.000355 -0.001200 0.000100 -0.045012 12 C 0.000134 -0.000001 -0.000001 -0.003885 0.001773 -0.100187 13 H 0.000191 -0.000001 -0.000001 0.001773 -0.000006 0.000431 14 C 0.000005 0.000000 0.000000 0.000134 0.000191 0.000750 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000001 0.000207 16 H 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000052 7 8 9 10 11 12 1 C -0.000614 0.002709 0.000750 -0.000038 0.002718 0.000134 2 H 0.000047 -0.000053 -0.000052 0.000001 -0.000019 -0.000001 3 H 0.001569 0.000056 0.000207 -0.000005 0.000355 -0.000001 4 C -0.043628 -0.042345 -0.100187 0.004395 -0.001200 -0.003885 5 H 0.001665 -0.001140 0.000431 -0.000023 0.000100 0.001773 6 C 0.389011 0.384401 0.244121 -0.042389 -0.045012 -0.100187 7 H 0.490734 -0.021363 -0.042389 -0.001151 -0.000956 0.004395 8 H -0.021363 0.493192 -0.045012 -0.000956 0.003259 -0.001200 9 C -0.042389 -0.045012 5.456798 0.389011 0.384401 0.278371 10 H -0.001151 -0.000956 0.389011 0.490734 -0.021363 -0.043628 11 H -0.000956 0.003259 0.384401 -0.021363 0.493192 -0.042345 12 C 0.004395 -0.001200 0.278371 -0.043628 -0.042345 5.314278 13 H -0.000023 0.000100 -0.030615 0.001665 -0.001140 0.399266 14 C -0.000038 0.002718 -0.090496 -0.000614 0.002709 0.523951 15 H -0.000005 0.000355 -0.001953 0.001569 0.000056 -0.054184 16 H 0.000001 -0.000019 0.002491 0.000047 -0.000053 -0.050313 13 14 15 16 1 C 0.000191 0.000005 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.001773 0.000134 -0.000001 -0.000001 5 H -0.000006 0.000191 -0.000001 -0.000001 6 C 0.000431 0.000750 0.000207 -0.000052 7 H -0.000023 -0.000038 -0.000005 0.000001 8 H 0.000100 0.002718 0.000355 -0.000019 9 C -0.030615 -0.090496 -0.001953 0.002491 10 H 0.001665 -0.000614 0.001569 0.000047 11 H -0.001140 0.002709 0.000056 -0.000053 12 C 0.399266 0.523951 -0.054184 -0.050313 13 H 0.437617 -0.039684 0.001942 -0.001248 14 C -0.039684 5.227702 0.400076 0.394367 15 H 0.001942 0.400076 0.465065 -0.018973 16 H -0.001248 0.394367 -0.018973 0.463304 Mulliken atomic charges: 1 1 C -0.421773 2 H 0.210450 3 H 0.205848 4 C -0.226425 5 H 0.229734 6 C -0.445877 7 H 0.222745 8 H 0.225298 9 C -0.445877 10 H 0.222745 11 H 0.225298 12 C -0.226425 13 H 0.229734 14 C -0.421773 15 H 0.205848 16 H 0.210450 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005475 2 H 0.000000 3 H 0.000000 4 C 0.003309 5 H 0.000000 6 C 0.002165 7 H 0.000000 8 H 0.000000 9 C 0.002165 10 H 0.000000 11 H 0.000000 12 C 0.003309 13 H 0.000000 14 C -0.005475 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1270 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1194 YY= -40.4214 ZZ= -36.6455 XY= -2.5590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0573 YY= -1.3593 ZZ= 2.4166 XY= -2.5590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4727 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8993 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6206 XYZ= -2.2079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.5131 YYYY= -780.3227 ZZZZ= -156.7864 XXXY= 13.8231 XXXZ= 0.0000 YYYX= -20.0218 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.3513 XXZZ= -46.4675 YYZZ= -139.1000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.5166 N-N= 2.182057058166D+02 E-N=-9.745354821390D+02 KE= 2.311267434877D+02 Symmetry A KE= 1.166428972057D+02 Symmetry B KE= 1.144838462820D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010149991 0.018200044 -0.050450350 2 1 0.001898618 -0.001284761 0.005397374 3 1 0.000480415 -0.003082081 0.004510880 4 6 -0.001934139 -0.009793094 0.053359034 5 1 -0.000262073 0.002255002 -0.003579959 6 6 0.020392545 -0.017151868 -0.002986277 7 1 -0.006890490 -0.001010216 0.007319686 8 1 -0.006490219 0.002471789 -0.006848170 9 6 0.011913038 -0.010578046 -0.021567216 10 1 -0.003121931 0.009604507 0.000290142 11 1 0.003546070 0.000055359 0.009085837 12 6 -0.027518305 0.035073979 -0.030974037 13 1 0.000714211 -0.002643100 0.003236317 14 6 0.021013918 -0.027525236 0.042193345 15 1 -0.000741803 0.003306447 -0.004312215 16 1 -0.002849864 0.002101275 -0.004674390 ------------------------------------------------------------------- Cartesian Forces: Max 0.053359034 RMS 0.016986436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043045368 RMS 0.008855681 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=-1.37767704D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884466 RMS(Int)= 0.00108820 Iteration 2 RMS(Cart)= 0.00215630 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R2 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R3 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R4 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R5 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R6 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R7 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R8 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R9 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R10 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R11 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R12 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R13 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R14 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R15 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 A1 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A2 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A3 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A4 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A5 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A6 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A7 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A8 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A9 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A10 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A11 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A12 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A13 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A14 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A15 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A16 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A17 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A18 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A19 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A20 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A21 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A22 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A23 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 D2 -3.14159 0.00125 0.00000 0.03573 0.03591 -3.10568 D3 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D4 0.00000 0.00134 0.00000 0.03802 0.03820 0.03820 D5 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D6 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D7 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D8 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D9 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D10 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D11 -3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D12 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D13 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D14 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D15 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D16 -3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D17 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D18 -3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D19 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D20 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D21 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D22 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D23 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D24 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D25 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D26 0.00000 0.00134 0.00000 0.03802 0.03820 0.03820 D27 -3.14159 0.00125 0.00000 0.03573 0.03591 -3.10568 D28 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D29 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.159824 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982726 -1.531122 1.172456 2 1 0 -1.435603 -2.453896 1.162520 3 1 0 -2.245671 -1.116477 2.126933 4 6 0 -2.323732 -0.926801 0.056595 5 1 0 -2.058107 -1.364386 -0.886222 6 6 0 -3.059288 0.404742 0.023732 7 1 0 -3.677931 0.476276 0.910432 8 1 0 -3.700553 0.449323 -0.847815 9 6 0 -2.073178 1.606888 -0.036485 10 1 0 -2.624553 2.539654 -0.033926 11 1 0 -1.446709 1.575008 0.846307 12 6 0 -1.207032 1.563590 -1.286704 13 1 0 -0.299323 0.994028 -1.235667 14 6 0 -1.537984 2.159281 -2.410206 15 1 0 -2.436700 2.741762 -2.481776 16 1 0 -0.921330 2.083111 -3.284786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072825 0.000000 3 H 1.073358 1.837115 0.000000 4 C 1.314014 2.084193 2.080474 0.000000 5 H 2.066794 2.402475 3.029149 1.072819 0.000000 6 C 2.495220 3.479225 2.720208 1.521556 2.227150 7 H 2.640459 3.698309 2.463352 2.128737 3.039710 8 H 3.309771 4.195250 3.662995 2.146465 2.447171 9 C 3.364050 4.281832 3.482363 2.547749 3.090429 10 H 4.294010 5.270733 4.263820 3.480661 4.035939 11 H 3.168869 4.041309 3.085844 2.766200 3.466338 12 C 4.028202 4.710747 4.462561 3.041960 3.075347 13 H 3.874182 4.350932 4.421491 3.075347 2.962693 14 C 5.162590 5.835774 5.640660 4.028202 3.874182 15 H 5.640660 6.424792 6.013543 4.462561 4.421491 16 H 5.835774 6.373966 6.424792 4.710747 4.350932 6 7 8 9 10 6 C 0.000000 7 H 1.083547 0.000000 8 H 1.082960 1.758599 0.000000 9 C 1.556019 2.179488 2.155588 0.000000 10 H 2.179488 2.501789 2.487906 1.083547 0.000000 11 H 2.155588 2.487906 3.035956 1.082960 1.758599 12 C 2.547749 3.480661 2.766200 1.521556 2.128737 13 H 3.090429 4.035939 3.466338 2.227150 3.039710 14 C 3.364050 4.294010 3.168869 2.495220 2.640459 15 H 3.482363 4.263820 3.085844 2.720208 2.463352 16 H 4.281832 5.270733 4.041309 3.479225 3.698309 11 12 13 14 15 11 H 0.000000 12 C 2.146465 0.000000 13 H 2.447171 1.072819 0.000000 14 C 3.309771 1.314014 2.066794 0.000000 15 H 3.662995 2.080474 3.029149 1.073358 0.000000 16 H 4.195250 2.084193 2.402475 1.072825 1.837115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049966 2.580812 -0.429074 2 1 0 0.038444 3.186751 -1.314319 3 1 0 -0.411740 2.978447 0.454561 4 6 0 0.611271 1.392741 -0.421427 5 1 0 1.074872 1.019332 -1.313941 6 6 0 0.611271 0.481296 0.796933 7 1 0 0.597101 1.099185 1.686924 8 1 0 1.513406 -0.117727 0.808187 9 6 0 -0.611271 -0.481296 0.796933 10 1 0 -0.597101 -1.099185 1.686924 11 1 0 -1.513406 0.117727 0.808187 12 6 0 -0.611271 -1.392741 -0.421427 13 1 0 -1.074872 -1.019332 -1.313941 14 6 0 -0.049966 -2.580812 -0.429074 15 1 0 0.411740 -2.978447 0.454561 16 1 0 -0.038444 -3.186751 -1.314319 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107029 1.7992735 1.6988083 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.1138594341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.689754431 A.U. after 12 cycles Convg = 0.4360D-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 -0.000022508 -0.001269381 -0.000828792 2 1 -0.000204570 -0.000442381 0.002438537 3 1 0.001054219 -0.001736889 0.002381151 4 6 -0.001746005 0.006117071 -0.000524332 5 1 0.000612016 0.001179631 -0.002283810 6 6 0.003291878 -0.004671323 -0.002238937 7 1 -0.000363497 0.003044805 0.000139410 8 1 -0.001330991 -0.000126194 0.000248359 9 6 0.004488167 -0.002006780 -0.003674199 10 1 -0.002300641 -0.000758008 0.001885438 11 1 0.000111318 0.001173116 0.000678640 12 6 -0.003955714 -0.001222927 0.004857859 13 1 0.000541823 -0.002170043 0.001406848 14 6 0.001488946 0.000010645 -0.000285758 15 1 -0.000418790 0.001191460 -0.002864102 16 1 -0.001245652 0.001687197 -0.001336313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117071 RMS 0.002188481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005189773 RMS 0.001774663 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= 9.91D-01 RLast= 2.56D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02716 0.04081 Eigenvalues --- 0.04083 0.05320 0.05348 0.09036 0.09043 Eigenvalues --- 0.12646 0.12920 0.14536 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16017 0.20873 0.21995 Eigenvalues --- 0.22001 0.22578 0.27826 0.28519 0.28852 Eigenvalues --- 0.36786 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.623061000.000001000.000001000.00000 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=-2.05230640D-03. Quartic linear search produced a step of 0.03261. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.07929966 RMS(Int)= 0.00254130 Iteration 2 RMS(Cart)= 0.00450902 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00002199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00025 0.00017 0.00087 0.00104 2.02839 R2 2.02835 0.00119 0.00021 0.00311 0.00332 2.03167 R3 2.48313 0.00519 -0.00254 0.00439 0.00185 2.48498 R4 2.02733 0.00168 0.00017 0.00421 0.00438 2.03172 R5 2.87532 -0.00349 -0.00114 -0.01243 -0.01357 2.86176 R6 2.04761 0.00052 0.00083 0.00253 0.00337 2.05098 R7 2.04650 0.00058 0.00080 0.00262 0.00342 2.04992 R8 2.94045 -0.00246 0.00099 -0.00600 -0.00501 2.93544 R9 2.04761 0.00052 0.00083 0.00253 0.00337 2.05098 R10 2.04650 0.00058 0.00080 0.00262 0.00342 2.04992 R11 2.87532 -0.00349 -0.00114 -0.01243 -0.01357 2.86176 R12 2.02733 0.00168 0.00017 0.00421 0.00438 2.03172 R13 2.48313 0.00519 -0.00254 0.00439 0.00185 2.48498 R14 2.02835 0.00119 0.00021 0.00311 0.00332 2.03167 R15 2.02735 0.00025 0.00017 0.00087 0.00104 2.02839 A1 2.05493 -0.00361 -0.00129 -0.02148 -0.02277 2.03216 A2 2.11772 0.00135 0.00076 0.00843 0.00918 2.12690 A3 2.11053 0.00226 0.00053 0.01303 0.01355 2.12408 A4 2.08800 0.00021 -0.00021 0.00316 0.00294 2.09094 A5 2.14870 0.00312 0.00177 0.01508 0.01684 2.16554 A6 2.04616 -0.00333 -0.00157 -0.01805 -0.01963 2.02652 A7 1.89242 0.00257 -0.00059 0.01899 0.01838 1.91080 A8 1.91735 0.00026 0.00022 0.00263 0.00285 1.92020 A9 1.95042 -0.00163 0.00130 -0.00335 -0.00204 1.94838 A10 1.89419 -0.00057 -0.00054 -0.00637 -0.00700 1.88719 A11 1.92037 -0.00150 0.00032 -0.01251 -0.01221 1.90816 A12 1.88842 0.00086 -0.00072 0.00030 -0.00044 1.88798 A13 1.92037 -0.00150 0.00032 -0.01251 -0.01221 1.90816 A14 1.88842 0.00086 -0.00072 0.00030 -0.00044 1.88798 A15 1.95042 -0.00163 0.00130 -0.00335 -0.00204 1.94838 A16 1.89419 -0.00057 -0.00054 -0.00637 -0.00700 1.88719 A17 1.89242 0.00257 -0.00059 0.01899 0.01838 1.91080 A18 1.91735 0.00026 0.00022 0.00263 0.00285 1.92020 A19 2.04616 -0.00333 -0.00157 -0.01805 -0.01963 2.02652 A20 2.14870 0.00312 0.00177 0.01508 0.01684 2.16554 A21 2.08800 0.00021 -0.00021 0.00316 0.00294 2.09094 A22 2.11053 0.00226 0.00053 0.01303 0.01355 2.12408 A23 2.11772 0.00135 0.00076 0.00843 0.00918 2.12690 A24 2.05493 -0.00361 -0.00129 -0.02148 -0.02277 2.03216 D1 0.00764 -0.00026 0.00025 -0.00501 -0.00474 0.00291 D2 -3.10568 -0.00037 0.00117 -0.01310 -0.01195 -3.11763 D3 -3.13166 0.00001 0.00032 0.00320 0.00354 -3.12812 D4 0.03820 -0.00010 0.00125 -0.00489 -0.00367 0.03454 D5 -0.52138 0.00142 0.00007 0.12763 0.12771 -0.39367 D6 -2.58880 0.00044 0.00095 0.12259 0.12352 -2.46528 D7 1.59815 0.00024 0.00089 0.12262 0.12349 1.72164 D8 2.64785 0.00127 0.00097 0.11942 0.12043 2.76828 D9 0.58043 0.00029 0.00185 0.11438 0.11623 0.69666 D10 -1.51580 0.00009 0.00179 0.11440 0.11620 -1.39960 D11 -3.11714 0.00036 0.00080 0.01606 0.01684 -3.10030 D12 -1.05036 -0.00067 -0.00010 0.00140 0.00131 -1.04905 D13 1.06275 -0.00079 0.00051 0.00279 0.00329 1.06604 D14 -1.01384 0.00151 0.00109 0.02933 0.03039 -0.98345 D15 1.05294 0.00048 0.00019 0.01467 0.01486 1.06780 D16 -3.11714 0.00036 0.00080 0.01606 0.01684 -3.10030 D17 1.05294 0.00048 0.00019 0.01467 0.01486 1.06780 D18 3.11971 -0.00055 -0.00071 0.00001 -0.00066 3.11905 D19 -1.05036 -0.00067 -0.00010 0.00140 0.00131 -1.04905 D20 -1.51580 0.00009 0.00179 0.11440 0.11620 -1.39960 D21 1.59815 0.00024 0.00089 0.12262 0.12349 1.72164 D22 2.64785 0.00127 0.00097 0.11942 0.12043 2.76828 D23 -0.52138 0.00142 0.00007 0.12763 0.12771 -0.39367 D24 0.58043 0.00029 0.00185 0.11438 0.11623 0.69666 D25 -2.58880 0.00044 0.00095 0.12259 0.12352 -2.46528 D26 0.03820 -0.00010 0.00125 -0.00489 -0.00367 0.03454 D27 -3.10568 -0.00037 0.00117 -0.01310 -0.01195 -3.11763 D28 -3.13166 0.00001 0.00032 0.00320 0.00354 -3.12812 D29 0.00764 -0.00026 0.00025 -0.00501 -0.00474 0.00291 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.249500 0.001800 NO RMS Displacement 0.078530 0.001200 NO Predicted change in Energy=-1.223161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007042 -1.568156 1.206447 2 1 0 -1.445312 -2.482809 1.204133 3 1 0 -2.345910 -1.217033 2.164440 4 6 0 -2.277269 -0.916685 0.096595 5 1 0 -1.933678 -1.302128 -0.846432 6 6 0 -3.038654 0.391332 0.044432 7 1 0 -3.644905 0.493161 0.938877 8 1 0 -3.700559 0.401717 -0.814927 9 6 0 -2.079630 1.608125 -0.067964 10 1 0 -2.660246 2.525059 -0.060344 11 1 0 -1.432997 1.610849 0.803002 12 6 0 -1.247119 1.548001 -1.331550 13 1 0 -0.388541 0.901546 -1.302218 14 6 0 -1.529535 2.209934 -2.432138 15 1 0 -2.373128 2.873792 -2.491415 16 1 0 -0.925895 2.124277 -3.315551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.075114 1.826323 0.000000 4 C 1.314993 2.090823 2.090671 0.000000 5 H 2.071343 2.416056 3.040152 1.075137 0.000000 6 C 2.500819 3.484872 2.749758 1.514377 2.209619 7 H 2.646359 3.710117 2.472682 2.137179 3.055926 8 H 3.291557 4.181296 3.651308 2.143551 2.454780 9 C 3.423179 4.330859 3.610548 2.537875 3.016104 10 H 4.334264 5.306008 4.364829 3.466541 3.974065 11 H 3.255513 4.113283 3.268615 2.756852 3.384781 12 C 4.090152 4.766173 4.590719 3.029107 2.971521 13 H 3.874580 4.341938 4.509700 2.971521 2.729719 14 C 5.266998 5.937289 5.791295 4.090152 3.874580 15 H 5.791295 6.573515 6.197789 4.590719 4.509700 16 H 5.937289 6.474765 6.573515 4.766173 4.341938 6 7 8 9 10 6 C 0.000000 7 H 1.085330 0.000000 8 H 1.084769 1.757068 0.000000 9 C 1.553366 2.169553 2.154248 0.000000 10 H 2.169553 2.469131 2.481980 1.085330 0.000000 11 H 2.154248 2.481980 3.036697 1.084769 1.757068 12 C 2.537875 3.466541 2.756852 1.514377 2.137179 13 H 3.016104 3.974065 3.384781 2.209619 3.055926 14 C 3.423179 4.334264 3.255513 2.500819 2.646359 15 H 3.610548 4.364829 3.268615 2.749758 2.472682 16 H 4.330859 5.306008 4.113283 3.484872 3.710117 11 12 13 14 15 11 H 0.000000 12 C 2.143551 0.000000 13 H 2.454780 1.075137 0.000000 14 C 3.291557 1.314993 2.071343 0.000000 15 H 3.651308 2.090671 3.040152 1.075114 0.000000 16 H 4.181296 2.090823 2.416056 1.073377 1.826323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180420 2.627312 -0.416229 2 1 0 0.176745 3.232554 -1.302686 3 1 0 -0.179192 3.093709 0.483227 4 6 0 0.612261 1.385283 -0.425501 5 1 0 0.976906 0.953151 -1.339949 6 6 0 0.612261 0.477884 0.786920 7 1 0 0.597930 1.080107 1.689729 8 1 0 1.513081 -0.126360 0.798537 9 6 0 -0.612261 -0.477884 0.786920 10 1 0 -0.597930 -1.080107 1.689729 11 1 0 -1.513081 0.126360 0.798537 12 6 0 -0.612261 -1.385283 -0.425501 13 1 0 -0.976906 -0.953151 -1.339949 14 6 0 -0.180420 -2.627312 -0.416229 15 1 0 0.179192 -3.093709 0.483227 16 1 0 -0.176745 -3.232554 -1.302686 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8743183 1.7551907 1.6472252 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.6714709680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691020791 A.U. after 12 cycles Convg = 0.3051D-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 -0.000446331 -0.001322237 0.001176555 2 1 0.000079750 0.000011634 0.000305257 3 1 0.000360650 -0.000242016 0.000117535 4 6 -0.001681316 0.002120433 -0.001298299 5 1 0.000713813 0.000361311 -0.000161495 6 6 0.000195676 -0.001868255 0.000103900 7 1 0.000593988 0.000662199 -0.000352131 8 1 -0.000190663 -0.000511014 0.000505910 9 6 0.001290943 0.000592197 -0.001233787 10 1 -0.000340611 -0.000879689 0.000159554 11 1 0.000072675 0.000612290 -0.000416234 12 6 -0.000491696 -0.000255200 0.002949873 13 1 -0.000258914 -0.000751779 -0.000184246 14 6 0.000268665 0.001474738 -0.001041522 15 1 0.000053321 -0.000113322 -0.000432169 16 1 -0.000219950 0.000108709 -0.000198699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949873 RMS 0.000873617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002117820 RMS 0.000559607 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 1 2 3 Trust test= 1.04D+00 RLast= 4.28D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00206 0.00237 0.00237 0.01256 0.01274 Eigenvalues --- 0.02681 0.02682 0.02700 0.02724 0.04081 Eigenvalues --- 0.04090 0.05308 0.05373 0.08993 0.09196 Eigenvalues --- 0.12538 0.12641 0.14887 0.15998 0.16000 Eigenvalues --- 0.16000 0.16012 0.16029 0.20569 0.21979 Eigenvalues --- 0.22001 0.23559 0.27379 0.28519 0.29679 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.37587 Eigenvalues --- 0.53930 0.619831000.000001000.000001000.00000 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=-4.54451703D-04. Quartic linear search produced a step of 0.59141. Iteration 1 RMS(Cart)= 0.10808084 RMS(Int)= 0.00431543 Iteration 2 RMS(Cart)= 0.00674767 RMS(Int)= 0.00002105 Iteration 3 RMS(Cart)= 0.00001622 RMS(Int)= 0.00001861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00003 0.00062 -0.00020 0.00041 2.02880 R2 2.03167 -0.00009 0.00196 -0.00192 0.00005 2.03172 R3 2.48498 0.00212 0.00109 0.00125 0.00234 2.48732 R4 2.03172 0.00024 0.00259 -0.00121 0.00138 2.03309 R5 2.86176 -0.00129 -0.00802 -0.00094 -0.00896 2.85280 R6 2.05098 -0.00056 0.00199 -0.00297 -0.00097 2.05000 R7 2.04992 -0.00029 0.00202 -0.00194 0.00009 2.05000 R8 2.93544 0.00088 -0.00296 0.00894 0.00598 2.94142 R9 2.05098 -0.00056 0.00199 -0.00297 -0.00097 2.05000 R10 2.04992 -0.00029 0.00202 -0.00194 0.00009 2.05000 R11 2.86176 -0.00129 -0.00802 -0.00094 -0.00896 2.85280 R12 2.03172 0.00024 0.00259 -0.00121 0.00138 2.03309 R13 2.48498 0.00212 0.00109 0.00125 0.00234 2.48732 R14 2.03167 -0.00009 0.00196 -0.00192 0.00005 2.03172 R15 2.02839 0.00003 0.00062 -0.00020 0.00041 2.02880 A1 2.03216 -0.00047 -0.01347 0.00658 -0.00692 2.02524 A2 2.12690 0.00013 0.00543 -0.00280 0.00259 2.12949 A3 2.12408 0.00034 0.00801 -0.00361 0.00437 2.12845 A4 2.09094 -0.00023 0.00174 -0.00342 -0.00169 2.08925 A5 2.16554 0.00059 0.00996 -0.00282 0.00713 2.17268 A6 2.02652 -0.00037 -0.01161 0.00603 -0.00560 2.02093 A7 1.91080 0.00014 0.01087 -0.00804 0.00285 1.91365 A8 1.92020 -0.00051 0.00168 -0.00511 -0.00345 1.91675 A9 1.94838 0.00083 -0.00121 0.00959 0.00839 1.95677 A10 1.88719 0.00007 -0.00414 0.00110 -0.00310 1.88409 A11 1.90816 -0.00069 -0.00722 -0.00011 -0.00734 1.90082 A12 1.88798 0.00013 -0.00026 0.00248 0.00220 1.89019 A13 1.90816 -0.00069 -0.00722 -0.00011 -0.00734 1.90082 A14 1.88798 0.00013 -0.00026 0.00248 0.00220 1.89019 A15 1.94838 0.00083 -0.00121 0.00959 0.00839 1.95677 A16 1.88719 0.00007 -0.00414 0.00110 -0.00310 1.88409 A17 1.91080 0.00014 0.01087 -0.00804 0.00285 1.91365 A18 1.92020 -0.00051 0.00168 -0.00511 -0.00345 1.91675 A19 2.02652 -0.00037 -0.01161 0.00603 -0.00560 2.02093 A20 2.16554 0.00059 0.00996 -0.00282 0.00713 2.17268 A21 2.09094 -0.00023 0.00174 -0.00342 -0.00169 2.08925 A22 2.12408 0.00034 0.00801 -0.00361 0.00437 2.12845 A23 2.12690 0.00013 0.00543 -0.00280 0.00259 2.12949 A24 2.03216 -0.00047 -0.01347 0.00658 -0.00692 2.02524 D1 0.00291 0.00006 -0.00280 0.00499 0.00219 0.00510 D2 -3.11763 0.00012 -0.00707 0.01707 0.00999 -3.10764 D3 -3.12812 -0.00019 0.00209 -0.01434 -0.01224 -3.14035 D4 0.03454 -0.00014 -0.00217 -0.00226 -0.00444 0.03009 D5 -0.39367 0.00041 0.07553 0.08014 0.15566 -0.23801 D6 -2.46528 0.00054 0.07305 0.08676 0.15979 -2.30549 D7 1.72164 0.00017 0.07303 0.08082 0.15386 1.87551 D8 2.76828 0.00046 0.07122 0.09191 0.16314 2.93142 D9 0.69666 0.00059 0.06874 0.09854 0.16728 0.86394 D10 -1.39960 0.00023 0.06872 0.09260 0.16135 -1.23825 D11 -3.10030 0.00011 0.00996 0.01344 0.02339 -3.07690 D12 -1.04905 -0.00011 0.00078 0.01610 0.01690 -1.03215 D13 1.06604 -0.00014 0.00194 0.01737 0.01935 1.08539 D14 -0.98345 0.00036 0.01797 0.00951 0.02744 -0.95601 D15 1.06780 0.00014 0.00879 0.01217 0.02095 1.08874 D16 -3.10030 0.00011 0.00996 0.01344 0.02339 -3.07690 D17 1.06780 0.00014 0.00879 0.01217 0.02095 1.08874 D18 3.11905 -0.00008 -0.00039 0.01483 0.01445 3.13350 D19 -1.04905 -0.00011 0.00078 0.01610 0.01690 -1.03215 D20 -1.39960 0.00023 0.06872 0.09260 0.16135 -1.23825 D21 1.72164 0.00017 0.07303 0.08082 0.15386 1.87551 D22 2.76828 0.00046 0.07122 0.09191 0.16314 2.93142 D23 -0.39367 0.00041 0.07553 0.08014 0.15566 -0.23801 D24 0.69666 0.00059 0.06874 0.09854 0.16728 0.86394 D25 -2.46528 0.00054 0.07305 0.08676 0.15979 -2.30549 D26 0.03454 -0.00014 -0.00217 -0.00226 -0.00444 0.03009 D27 -3.11763 0.00012 -0.00707 0.01707 0.00999 -3.10764 D28 -3.12812 -0.00019 0.00209 -0.01434 -0.01224 -3.14035 D29 0.00291 0.00006 -0.00280 0.00499 0.00219 0.00510 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.322840 0.001800 NO RMS Displacement 0.106423 0.001200 NO Predicted change in Energy=-5.279332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056451 -1.617556 1.257189 2 1 0 -1.465397 -2.513505 1.280397 3 1 0 -2.501113 -1.321215 2.190130 4 6 0 -2.223706 -0.920434 0.153324 5 1 0 -1.762838 -1.250935 -0.760930 6 6 0 -3.006673 0.367332 0.066033 7 1 0 -3.596588 0.497267 0.967109 8 1 0 -3.688317 0.326984 -0.776912 9 6 0 -2.080360 1.605300 -0.113317 10 1 0 -2.688398 2.503644 -0.103902 11 1 0 -1.404195 1.650351 0.733792 12 6 0 -1.288874 1.541614 -1.397254 13 1 0 -0.505880 0.804430 -1.428383 14 6 0 -1.519506 2.293137 -2.452949 15 1 0 -2.291638 3.041246 -2.461081 16 1 0 -0.950486 2.193321 -3.357859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073596 0.000000 3 H 1.075138 1.822602 0.000000 4 C 1.316233 2.093610 2.094316 0.000000 5 H 2.072058 2.418589 3.042819 1.075867 0.000000 6 C 2.502310 3.485604 2.760176 1.509635 2.202221 7 H 2.632231 3.702009 2.450045 2.134696 3.066752 8 H 3.252966 4.152382 3.595741 2.136932 2.489488 9 C 3.502236 4.391489 3.747985 2.543812 2.945895 10 H 4.385912 5.346383 4.463991 3.465028 3.922399 11 H 3.373218 4.200027 3.486310 2.759978 3.283333 12 C 4.197094 4.862609 4.747066 3.056122 2.903081 13 H 3.934792 4.389403 4.646823 2.903081 2.499992 14 C 5.417283 6.086429 5.965340 4.197094 3.934792 15 H 5.965340 6.748081 6.380338 4.747066 4.646823 16 H 6.086429 6.628180 6.748081 4.862609 4.389403 6 7 8 9 10 6 C 0.000000 7 H 1.084814 0.000000 8 H 1.084814 1.754713 0.000000 9 C 1.556530 2.166566 2.158698 0.000000 10 H 2.166566 2.448965 2.488098 1.084814 0.000000 11 H 2.158698 2.488098 3.041503 1.084814 1.754713 12 C 2.543812 3.465028 2.759978 1.509635 2.134696 13 H 2.945895 3.922399 3.283333 2.202221 3.066752 14 C 3.502236 4.385912 3.373218 2.502310 2.632231 15 H 3.747985 4.463991 3.486310 2.760176 2.450045 16 H 4.391489 5.346383 4.200027 3.485604 3.702009 11 12 13 14 15 11 H 0.000000 12 C 2.136932 0.000000 13 H 2.489488 1.075867 0.000000 14 C 3.252966 1.316233 2.072058 0.000000 15 H 3.595741 2.094316 3.042819 1.075138 0.000000 16 H 4.152382 2.093610 2.418589 1.073596 1.822602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339729 2.687252 -0.385665 2 1 0 0.321350 3.298473 -1.268094 3 1 0 0.119378 3.187935 0.539907 4 6 0 0.611634 1.400312 -0.433875 5 1 0 0.828214 0.936244 -1.380037 6 6 0 0.611634 0.481249 0.763757 7 1 0 0.595991 1.069650 1.674999 8 1 0 1.516201 -0.117553 0.767925 9 6 0 -0.611634 -0.481249 0.763757 10 1 0 -0.595991 -1.069650 1.674999 11 1 0 -1.516201 0.117553 0.767925 12 6 0 -0.611634 -1.400312 -0.433875 13 1 0 -0.828214 -0.936244 -1.380037 14 6 0 -0.339729 -2.687252 -0.385665 15 1 0 -0.119378 -3.187935 0.539907 16 1 0 -0.321350 -3.298473 -1.268094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6208481 1.6837950 1.5753695 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.8025094161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691471950 A.U. after 12 cycles Convg = 0.3698D-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 0.000255659 -0.000246346 0.000767126 2 1 -0.000416985 -0.000191739 -0.000533713 3 1 -0.000121999 0.000242828 -0.000368797 4 6 0.001032522 0.000681903 0.000153300 5 1 -0.000232079 -0.000521465 0.000327126 6 6 -0.000330904 0.000116708 -0.000036770 7 1 0.000291255 0.000038714 -0.000032870 8 1 -0.000159993 0.000170655 -0.000186633 9 6 -0.000017460 0.000182316 0.000301540 10 1 -0.000046699 -0.000248632 -0.000153003 11 1 0.000017731 -0.000048543 0.000294758 12 6 -0.000746762 -0.000927189 -0.000370488 13 1 0.000203475 0.000546018 -0.000305386 14 6 -0.000355841 0.000332338 -0.000690984 15 1 0.000078676 -0.000205642 0.000401724 16 1 0.000549405 0.000078075 0.000433069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032522 RMS 0.000393102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827887 RMS 0.000331663 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= 8.55D-01 RLast= 5.60D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00193 0.00237 0.00257 0.01258 0.01418 Eigenvalues --- 0.02681 0.02681 0.02694 0.02903 0.04027 Eigenvalues --- 0.04064 0.05284 0.05364 0.09068 0.09263 Eigenvalues --- 0.12694 0.12696 0.15209 0.15996 0.16000 Eigenvalues --- 0.16000 0.16011 0.16063 0.20483 0.21983 Eigenvalues --- 0.22001 0.23526 0.27485 0.28519 0.29661 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37374 0.37555 Eigenvalues --- 0.53930 0.618941000.000001000.000001000.00000 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=-1.73174465D-04. Quartic linear search produced a step of -0.00490. Iteration 1 RMS(Cart)= 0.04515935 RMS(Int)= 0.00046025 Iteration 2 RMS(Cart)= 0.00103069 RMS(Int)= 0.00005341 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02880 -0.00008 0.00000 -0.00014 -0.00015 2.02866 R2 2.03172 -0.00020 0.00000 -0.00055 -0.00056 2.03116 R3 2.48732 -0.00005 -0.00001 0.00005 0.00004 2.48736 R4 2.03309 -0.00022 -0.00001 -0.00039 -0.00040 2.03269 R5 2.85280 0.00032 0.00004 -0.00029 -0.00025 2.85255 R6 2.05000 -0.00018 0.00000 -0.00061 -0.00060 2.04940 R7 2.05000 0.00024 0.00000 0.00067 0.00067 2.05067 R8 2.94142 -0.00041 -0.00003 -0.00027 -0.00030 2.94112 R9 2.05000 -0.00018 0.00000 -0.00061 -0.00060 2.04940 R10 2.05000 0.00024 0.00000 0.00067 0.00067 2.05067 R11 2.85280 0.00032 0.00004 -0.00029 -0.00025 2.85255 R12 2.03309 -0.00022 -0.00001 -0.00039 -0.00040 2.03269 R13 2.48732 -0.00005 -0.00001 0.00005 0.00004 2.48736 R14 2.03172 -0.00020 0.00000 -0.00055 -0.00056 2.03116 R15 2.02880 -0.00008 0.00000 -0.00014 -0.00015 2.02866 A1 2.02524 0.00056 0.00003 0.00249 0.00249 2.02773 A2 2.12949 -0.00029 -0.00001 -0.00139 -0.00144 2.12805 A3 2.12845 -0.00027 -0.00002 -0.00105 -0.00111 2.12734 A4 2.08925 -0.00038 0.00001 -0.00249 -0.00265 2.08660 A5 2.17268 -0.00022 -0.00003 0.00032 0.00011 2.17279 A6 2.02093 0.00061 0.00003 0.00299 0.00285 2.02377 A7 1.91365 -0.00038 -0.00001 -0.00354 -0.00355 1.91011 A8 1.91675 0.00002 0.00002 0.00267 0.00267 1.91943 A9 1.95677 0.00083 -0.00004 0.00538 0.00533 1.96210 A10 1.88409 0.00018 0.00002 -0.00023 -0.00022 1.88387 A11 1.90082 -0.00034 0.00004 -0.00465 -0.00461 1.89621 A12 1.89019 -0.00032 -0.00001 0.00018 0.00015 1.89034 A13 1.90082 -0.00034 0.00004 -0.00465 -0.00461 1.89621 A14 1.89019 -0.00032 -0.00001 0.00018 0.00015 1.89034 A15 1.95677 0.00083 -0.00004 0.00538 0.00533 1.96210 A16 1.88409 0.00018 0.00002 -0.00023 -0.00022 1.88387 A17 1.91365 -0.00038 -0.00001 -0.00354 -0.00355 1.91011 A18 1.91675 0.00002 0.00002 0.00267 0.00267 1.91943 A19 2.02093 0.00061 0.00003 0.00299 0.00285 2.02377 A20 2.17268 -0.00022 -0.00003 0.00032 0.00011 2.17279 A21 2.08925 -0.00038 0.00001 -0.00249 -0.00265 2.08660 A22 2.12845 -0.00027 -0.00002 -0.00105 -0.00111 2.12734 A23 2.12949 -0.00029 -0.00001 -0.00139 -0.00144 2.12805 A24 2.02524 0.00056 0.00003 0.00249 0.00249 2.02773 D1 0.00510 -0.00023 -0.00001 0.00169 0.00164 0.00674 D2 -3.10764 -0.00073 -0.00005 -0.03405 -0.03407 3.14148 D3 -3.14035 0.00029 0.00006 0.01822 0.01825 -3.12210 D4 0.03009 -0.00021 0.00002 -0.01751 -0.01746 0.01263 D5 -0.23801 0.00029 -0.00076 0.05033 0.04958 -0.18842 D6 -2.30549 0.00030 -0.00078 0.05114 0.05039 -2.25510 D7 1.87551 0.00014 -0.00075 0.04555 0.04481 1.92032 D8 2.93142 -0.00017 -0.00080 0.01594 0.01511 2.94654 D9 0.86394 -0.00017 -0.00082 0.01675 0.01592 0.87986 D10 -1.23825 -0.00032 -0.00079 0.01116 0.01034 -1.22791 D11 -3.07690 0.00023 -0.00011 0.03425 0.03414 -3.04277 D12 -1.03215 0.00008 -0.00008 0.03153 0.03145 -1.00070 D13 1.08539 0.00041 -0.00009 0.03841 0.03832 1.12371 D14 -0.95601 0.00005 -0.00013 0.03009 0.02995 -0.92606 D15 1.08874 -0.00010 -0.00010 0.02737 0.02727 1.11601 D16 -3.07690 0.00023 -0.00011 0.03425 0.03414 -3.04277 D17 1.08874 -0.00010 -0.00010 0.02737 0.02727 1.11601 D18 3.13350 -0.00025 -0.00007 0.02465 0.02458 -3.12511 D19 -1.03215 0.00008 -0.00008 0.03153 0.03145 -1.00070 D20 -1.23825 -0.00032 -0.00079 0.01116 0.01034 -1.22791 D21 1.87551 0.00014 -0.00075 0.04555 0.04481 1.92032 D22 2.93142 -0.00017 -0.00080 0.01594 0.01511 2.94654 D23 -0.23801 0.00029 -0.00076 0.05033 0.04958 -0.18842 D24 0.86394 -0.00017 -0.00082 0.01675 0.01592 0.87986 D25 -2.30549 0.00030 -0.00078 0.05114 0.05039 -2.25510 D26 0.03009 -0.00021 0.00002 -0.01751 -0.01746 0.01263 D27 -3.10764 -0.00073 -0.00005 -0.03405 -0.03407 3.14148 D28 -3.14035 0.00029 0.00006 0.01822 0.01825 -3.12210 D29 0.00510 -0.00023 -0.00001 0.00169 0.00164 0.00674 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.129777 0.001800 NO RMS Displacement 0.044546 0.001200 NO Predicted change in Energy=-8.917435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078331 -1.630175 1.291841 2 1 0 -1.507490 -2.538510 1.330718 3 1 0 -2.555263 -1.330270 2.207200 4 6 0 -2.199159 -0.930853 0.183296 5 1 0 -1.720298 -1.275341 -0.716178 6 6 0 -2.986078 0.351697 0.063181 7 1 0 -3.578657 0.496918 0.959781 8 1 0 -3.665786 0.291933 -0.780629 9 6 0 -2.069688 1.594097 -0.134230 10 1 0 -2.685763 2.486340 -0.112206 11 1 0 -1.378815 1.644278 0.701096 12 6 0 -1.304166 1.544089 -1.434260 13 1 0 -0.522948 0.806972 -1.492494 14 6 0 -1.529932 2.333486 -2.463048 15 1 0 -2.288776 3.094325 -2.439170 16 1 0 -0.959270 2.261996 -3.369511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073519 0.000000 3 H 1.074844 1.823703 0.000000 4 C 1.316253 2.092735 2.093450 0.000000 5 H 2.070323 2.414677 3.040777 1.075655 0.000000 6 C 2.502284 3.485135 2.758882 1.509505 2.203827 7 H 2.624074 3.693392 2.437623 2.131778 3.066470 8 H 3.241859 4.138531 3.576581 2.139008 2.499085 9 C 3.525576 4.420472 3.777566 2.548129 2.948629 10 H 4.391585 5.359055 4.468018 3.464292 3.930286 11 H 3.400051 4.231866 3.535578 2.751796 3.263349 12 C 4.255222 4.934983 4.804937 3.089149 2.939046 13 H 4.013904 4.486880 4.731368 2.939046 2.524350 14 C 5.487307 6.174909 6.023755 4.255222 4.013904 15 H 6.023755 6.822850 6.421590 4.804937 4.731368 16 H 6.174909 6.740738 6.822850 4.934983 4.486880 6 7 8 9 10 6 C 0.000000 7 H 1.084496 0.000000 8 H 1.085169 1.754605 0.000000 9 C 1.556374 2.162788 2.158933 0.000000 10 H 2.162788 2.429860 2.494526 1.084496 0.000000 11 H 2.158933 2.494526 3.042134 1.085169 1.754605 12 C 2.548129 3.464292 2.751796 1.509505 2.131778 13 H 2.948629 3.930286 3.263349 2.203827 3.066470 14 C 3.525576 4.391585 3.400051 2.502284 2.624074 15 H 3.777566 4.468018 3.535578 2.758882 2.437623 16 H 4.420472 5.359055 4.231866 3.485135 3.693392 11 12 13 14 15 11 H 0.000000 12 C 2.139008 0.000000 13 H 2.499085 1.075655 0.000000 14 C 3.241859 1.316253 2.070323 0.000000 15 H 3.576581 2.093450 3.040777 1.074844 0.000000 16 H 4.138531 2.092735 2.414677 1.073519 1.823703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404863 2.713618 -0.359733 2 1 0 0.414276 3.344812 -1.228035 3 1 0 0.225190 3.202888 0.580279 4 6 0 0.615262 1.416744 -0.439556 5 1 0 0.809125 0.968711 -1.398054 6 6 0 0.615262 0.476474 0.741332 7 1 0 0.608357 1.051645 1.660713 8 1 0 1.515560 -0.129318 0.732840 9 6 0 -0.615262 -0.476474 0.741332 10 1 0 -0.608357 -1.051645 1.660713 11 1 0 -1.515560 0.129318 0.732840 12 6 0 -0.615262 -1.416744 -0.439556 13 1 0 -0.809125 -0.968711 -1.398054 14 6 0 -0.404863 -2.713618 -0.359733 15 1 0 -0.225190 -3.202888 0.580279 16 1 0 -0.414276 -3.344812 -1.228035 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0497648 1.6462918 1.5448135 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.3314660802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691500988 A.U. after 10 cycles Convg = 0.4911D-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 -0.000337189 -0.000376372 0.000295230 2 1 0.000329636 0.000272721 -0.000093181 3 1 0.000173265 0.000260748 -0.000024537 4 6 -0.001114427 -0.000703643 -0.000874506 5 1 0.000586288 0.000173103 0.000134398 6 6 0.000691806 0.000929586 0.000646342 7 1 -0.000123915 -0.000112152 0.000096780 8 1 0.000122105 -0.000182432 -0.000044935 9 6 -0.001208008 -0.000486497 -0.000254008 10 1 0.000036460 0.000187220 -0.000030311 11 1 0.000148241 -0.000049623 -0.000160538 12 6 0.001247688 0.000589257 0.000773223 13 1 -0.000296323 -0.000421999 -0.000354784 14 6 0.000131082 0.000553287 -0.000138581 15 1 -0.000200833 -0.000237084 0.000045489 16 1 -0.000185875 -0.000396120 -0.000016083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247688 RMS 0.000473217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567072 RMS 0.000201430 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= 3.26D-01 RLast= 1.67D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00237 0.00257 0.01254 0.01799 Eigenvalues --- 0.02649 0.02681 0.02682 0.03445 0.03997 Eigenvalues --- 0.04650 0.05317 0.05361 0.09112 0.09464 Eigenvalues --- 0.12659 0.12728 0.14651 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20526 0.21990 Eigenvalues --- 0.22000 0.22773 0.27429 0.28519 0.29686 Eigenvalues --- 0.37153 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37370 0.37558 Eigenvalues --- 0.53930 0.619001000.000001000.000001000.00000 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=-1.29439364D-05. Quartic linear search produced a step of -0.39941. Iteration 1 RMS(Cart)= 0.01116739 RMS(Int)= 0.00003670 Iteration 2 RMS(Cart)= 0.00007815 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 -0.00006 0.00006 -0.00021 -0.00015 2.02850 R2 2.03116 -0.00003 0.00022 -0.00029 -0.00007 2.03109 R3 2.48736 0.00008 -0.00001 0.00020 0.00019 2.48754 R4 2.03269 0.00009 0.00016 -0.00013 0.00003 2.03272 R5 2.85255 0.00008 0.00010 0.00084 0.00094 2.85349 R6 2.04940 0.00013 0.00024 -0.00003 0.00021 2.04961 R7 2.05067 -0.00003 -0.00027 0.00025 -0.00002 2.05065 R8 2.94112 -0.00038 0.00012 -0.00176 -0.00164 2.93948 R9 2.04940 0.00013 0.00024 -0.00003 0.00021 2.04961 R10 2.05067 -0.00003 -0.00027 0.00025 -0.00002 2.05065 R11 2.85255 0.00008 0.00010 0.00084 0.00094 2.85349 R12 2.03269 0.00009 0.00016 -0.00013 0.00003 2.03272 R13 2.48736 0.00008 -0.00001 0.00020 0.00019 2.48754 R14 2.03116 -0.00003 0.00022 -0.00029 -0.00007 2.03109 R15 2.02866 -0.00006 0.00006 -0.00021 -0.00015 2.02850 A1 2.02773 0.00023 -0.00100 0.00259 0.00159 2.02932 A2 2.12805 -0.00015 0.00058 -0.00147 -0.00089 2.12716 A3 2.12734 -0.00008 0.00044 -0.00109 -0.00064 2.12670 A4 2.08660 -0.00004 0.00106 -0.00144 -0.00035 2.08625 A5 2.17279 -0.00021 -0.00005 -0.00115 -0.00117 2.17162 A6 2.02377 0.00025 -0.00114 0.00260 0.00149 2.02526 A7 1.91011 0.00004 0.00142 -0.00084 0.00057 1.91068 A8 1.91943 -0.00018 -0.00107 -0.00038 -0.00145 1.91798 A9 1.96210 -0.00009 -0.00213 0.00133 -0.00080 1.96130 A10 1.88387 0.00000 0.00009 0.00045 0.00054 1.88441 A11 1.89621 0.00018 0.00184 -0.00007 0.00177 1.89798 A12 1.89034 0.00006 -0.00006 -0.00051 -0.00057 1.88977 A13 1.89621 0.00018 0.00184 -0.00007 0.00177 1.89798 A14 1.89034 0.00006 -0.00006 -0.00051 -0.00057 1.88977 A15 1.96210 -0.00009 -0.00213 0.00133 -0.00080 1.96130 A16 1.88387 0.00000 0.00009 0.00045 0.00054 1.88441 A17 1.91011 0.00004 0.00142 -0.00084 0.00057 1.91068 A18 1.91943 -0.00018 -0.00107 -0.00038 -0.00145 1.91798 A19 2.02377 0.00025 -0.00114 0.00260 0.00149 2.02526 A20 2.17279 -0.00021 -0.00005 -0.00115 -0.00117 2.17162 A21 2.08660 -0.00004 0.00106 -0.00144 -0.00035 2.08625 A22 2.12734 -0.00008 0.00044 -0.00109 -0.00064 2.12670 A23 2.12805 -0.00015 0.00058 -0.00147 -0.00089 2.12716 A24 2.02773 0.00023 -0.00100 0.00259 0.00159 2.02932 D1 0.00674 0.00010 -0.00066 -0.00308 -0.00372 0.00302 D2 3.14148 0.00057 0.01361 0.00000 0.01359 -3.12811 D3 -3.12210 -0.00047 -0.00729 -0.00581 -0.01308 -3.13518 D4 0.01263 0.00000 0.00697 -0.00273 0.00423 0.01686 D5 -0.18842 -0.00030 -0.01980 0.00551 -0.01431 -0.20273 D6 -2.25510 -0.00022 -0.02012 0.00569 -0.01445 -2.26955 D7 1.92032 -0.00011 -0.01790 0.00572 -0.01219 1.90813 D8 2.94654 0.00015 -0.00604 0.00847 0.00245 2.94898 D9 0.87986 0.00023 -0.00636 0.00866 0.00231 0.88217 D10 -1.22791 0.00034 -0.00413 0.00868 0.00457 -1.22334 D11 -3.04277 -0.00017 -0.01364 0.00422 -0.00941 -3.05218 D12 -1.00070 -0.00004 -0.01256 0.00444 -0.00812 -1.00882 D13 1.12371 -0.00028 -0.01531 0.00447 -0.01084 1.11287 D14 -0.92606 -0.00005 -0.01196 0.00398 -0.00799 -0.93404 D15 1.11601 0.00008 -0.01089 0.00420 -0.00669 1.10932 D16 -3.04277 -0.00017 -0.01364 0.00422 -0.00941 -3.05218 D17 1.11601 0.00008 -0.01089 0.00420 -0.00669 1.10932 D18 -3.12511 0.00021 -0.00982 0.00442 -0.00540 -3.13050 D19 -1.00070 -0.00004 -0.01256 0.00444 -0.00812 -1.00882 D20 -1.22791 0.00034 -0.00413 0.00868 0.00457 -1.22334 D21 1.92032 -0.00011 -0.01790 0.00572 -0.01219 1.90813 D22 2.94654 0.00015 -0.00604 0.00847 0.00245 2.94898 D23 -0.18842 -0.00030 -0.01980 0.00551 -0.01431 -0.20273 D24 0.87986 0.00023 -0.00636 0.00866 0.00231 0.88217 D25 -2.25510 -0.00022 -0.02012 0.00569 -0.01445 -2.26955 D26 0.01263 0.00000 0.00697 -0.00273 0.00423 0.01686 D27 3.14148 0.00057 0.01361 0.00000 0.01359 -3.12811 D28 -3.12210 -0.00047 -0.00729 -0.00581 -0.01308 -3.13518 D29 0.00674 0.00010 -0.00066 -0.00308 -0.00372 0.00302 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.035745 0.001800 NO RMS Displacement 0.011217 0.001200 NO Predicted change in Energy=-2.939580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074354 -1.627042 1.282688 2 1 0 -1.495582 -2.530391 1.318065 3 1 0 -2.542784 -1.325850 2.201964 4 6 0 -2.206295 -0.928913 0.174541 5 1 0 -1.725845 -1.268011 -0.726150 6 6 0 -2.991341 0.356196 0.063597 7 1 0 -3.583608 0.496751 0.961281 8 1 0 -3.670857 0.302039 -0.780732 9 6 0 -2.072583 1.596600 -0.128445 10 1 0 -2.685952 2.490918 -0.109799 11 1 0 -1.385555 1.644310 0.710175 12 6 0 -1.298885 1.543742 -1.424094 13 1 0 -0.521082 0.802802 -1.479725 14 6 0 -1.526785 2.324238 -2.459309 15 1 0 -2.290311 3.080511 -2.442251 16 1 0 -0.958599 2.243081 -3.366418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073437 0.000000 3 H 1.074808 1.824508 0.000000 4 C 1.316351 2.092245 2.093138 0.000000 5 H 2.070215 2.413594 3.040491 1.075669 0.000000 6 C 2.502055 3.484733 2.757371 1.510003 2.205273 7 H 2.625194 3.694690 2.438131 2.132714 3.068076 8 H 3.244669 4.142394 3.580369 2.138395 2.500222 9 C 3.518972 4.411051 3.767308 2.547135 2.946773 10 H 4.389837 5.354374 4.464579 3.464991 3.928262 11 H 3.391748 4.220161 3.519440 2.753542 3.265032 12 C 4.240506 4.914945 4.788543 3.081080 2.928374 13 H 3.993459 4.459534 4.708850 2.928374 2.511492 14 C 5.469459 6.151174 6.006901 4.240506 3.993459 15 H 6.006901 6.801013 6.406910 4.788543 4.708850 16 H 6.151174 6.709602 6.801013 4.914945 4.459534 6 7 8 9 10 6 C 0.000000 7 H 1.084608 0.000000 8 H 1.085157 1.755031 0.000000 9 C 1.555506 2.163416 2.157741 0.000000 10 H 2.163416 2.435098 2.492264 1.084608 0.000000 11 H 2.157741 2.492264 3.040904 1.085157 1.755031 12 C 2.547135 3.464991 2.753542 1.510003 2.132714 13 H 2.946773 3.928262 3.265032 2.205273 3.068076 14 C 3.518972 4.389837 3.391748 2.502055 2.625194 15 H 3.767308 4.464579 3.519440 2.757371 2.438131 16 H 4.411051 5.354374 4.220161 3.484733 3.694690 11 12 13 14 15 11 H 0.000000 12 C 2.138395 0.000000 13 H 2.500222 1.075669 0.000000 14 C 3.244669 1.316351 2.070215 0.000000 15 H 3.580369 2.093138 3.040491 1.074808 0.000000 16 H 4.142394 2.092245 2.413594 1.073437 1.824508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385110 2.707478 -0.365630 2 1 0 0.383121 3.332853 -1.238080 3 1 0 0.193262 3.197620 0.571476 4 6 0 0.613439 1.413137 -0.438622 5 1 0 0.807098 0.962025 -1.395732 6 6 0 0.613439 0.478113 0.747059 7 1 0 0.604101 1.057113 1.664145 8 1 0 1.515272 -0.125403 0.741346 9 6 0 -0.613439 -0.478113 0.747059 10 1 0 -0.604101 -1.057113 1.664145 11 1 0 -1.515272 0.125403 0.741346 12 6 0 -0.613439 -1.413137 -0.438622 13 1 0 -0.807098 -0.962025 -1.395732 14 6 0 -0.385110 -2.707478 -0.365630 15 1 0 -0.193262 -3.197620 0.571476 16 1 0 -0.383121 -3.332853 -1.238080 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9382330 1.6560986 1.5527750 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4631003291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691529823 A.U. after 9 cycles Convg = 0.5155D-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 0.000013913 -0.000024884 0.000123246 2 1 0.000027921 0.000021305 -0.000014871 3 1 -0.000049052 -0.000028563 -0.000035630 4 6 -0.000053385 0.000123295 -0.000059127 5 1 -0.000048832 -0.000021911 -0.000030542 6 6 0.000168438 0.000097475 -0.000020829 7 1 -0.000011724 -0.000076006 0.000002962 8 1 -0.000051230 -0.000073589 0.000010255 9 6 -0.000081506 -0.000172095 -0.000045243 10 1 0.000056024 0.000037980 -0.000036632 11 1 0.000054809 0.000070517 -0.000012975 12 6 -0.000045367 -0.000038530 0.000134183 13 1 0.000042946 0.000026964 0.000035015 14 6 -0.000064378 0.000068202 -0.000084891 15 1 0.000051252 0.000026675 0.000033958 16 1 -0.000009829 -0.000036834 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172095 RMS 0.000064443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117067 RMS 0.000038459 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= 9.81D-01 RLast= 5.10D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00237 0.00256 0.01253 0.01826 Eigenvalues --- 0.02681 0.02681 0.02777 0.03485 0.04003 Eigenvalues --- 0.04702 0.05349 0.05361 0.09106 0.09169 Eigenvalues --- 0.12670 0.12722 0.14584 0.15954 0.15999 Eigenvalues --- 0.16000 0.16000 0.16041 0.20562 0.21990 Eigenvalues --- 0.22000 0.22646 0.27636 0.28519 0.29659 Eigenvalues --- 0.37144 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37373 0.37551 Eigenvalues --- 0.53930 0.619101000.000001000.000001000.00000 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=-1.34497429D-06. Quartic linear search produced a step of -0.02011. Iteration 1 RMS(Cart)= 0.00202978 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02849 R2 2.03109 -0.00002 0.00000 -0.00005 -0.00005 2.03104 R3 2.48754 0.00008 0.00000 0.00015 0.00015 2.48769 R4 2.03272 0.00001 0.00000 0.00003 0.00003 2.03275 R5 2.85349 -0.00012 -0.00002 -0.00034 -0.00036 2.85313 R6 2.04961 0.00000 0.00000 0.00001 0.00000 2.04961 R7 2.05065 0.00003 0.00000 0.00008 0.00008 2.05073 R8 2.93948 -0.00001 0.00003 -0.00017 -0.00014 2.93934 R9 2.04961 0.00000 0.00000 0.00001 0.00000 2.04961 R10 2.05065 0.00003 0.00000 0.00008 0.00008 2.05073 R11 2.85349 -0.00012 -0.00002 -0.00034 -0.00036 2.85313 R12 2.03272 0.00001 0.00000 0.00003 0.00003 2.03275 R13 2.48754 0.00008 0.00000 0.00015 0.00015 2.48769 R14 2.03109 -0.00002 0.00000 -0.00005 -0.00005 2.03104 R15 2.02850 0.00000 0.00000 -0.00002 -0.00002 2.02849 A1 2.02932 0.00002 -0.00003 0.00026 0.00023 2.02955 A2 2.12716 -0.00002 0.00002 -0.00021 -0.00019 2.12697 A3 2.12670 0.00000 0.00001 -0.00006 -0.00005 2.12665 A4 2.08625 0.00002 0.00001 0.00006 0.00006 2.08632 A5 2.17162 -0.00001 0.00002 -0.00009 -0.00007 2.17156 A6 2.02526 -0.00001 -0.00003 0.00004 0.00001 2.02527 A7 1.91068 -0.00004 -0.00001 -0.00046 -0.00047 1.91021 A8 1.91798 -0.00005 0.00003 -0.00057 -0.00054 1.91744 A9 1.96130 0.00001 0.00002 0.00010 0.00011 1.96141 A10 1.88441 -0.00002 -0.00001 -0.00023 -0.00024 1.88418 A11 1.89798 0.00005 -0.00004 0.00060 0.00056 1.89854 A12 1.88977 0.00006 0.00001 0.00057 0.00058 1.89035 A13 1.89798 0.00005 -0.00004 0.00060 0.00056 1.89854 A14 1.88977 0.00006 0.00001 0.00057 0.00058 1.89035 A15 1.96130 0.00001 0.00002 0.00010 0.00011 1.96141 A16 1.88441 -0.00002 -0.00001 -0.00023 -0.00024 1.88418 A17 1.91068 -0.00004 -0.00001 -0.00046 -0.00047 1.91021 A18 1.91798 -0.00005 0.00003 -0.00057 -0.00054 1.91744 A19 2.02526 -0.00001 -0.00003 0.00004 0.00001 2.02527 A20 2.17162 -0.00001 0.00002 -0.00009 -0.00007 2.17156 A21 2.08625 0.00002 0.00001 0.00006 0.00006 2.08632 A22 2.12670 0.00000 0.00001 -0.00006 -0.00005 2.12665 A23 2.12716 -0.00002 0.00002 -0.00021 -0.00019 2.12697 A24 2.02932 0.00002 -0.00003 0.00026 0.00023 2.02955 D1 0.00302 0.00003 0.00007 0.00127 0.00135 0.00437 D2 -3.12811 0.00002 -0.00027 0.00083 0.00055 -3.12756 D3 -3.13518 0.00006 0.00026 0.00190 0.00216 -3.13302 D4 0.01686 0.00005 -0.00009 0.00146 0.00137 0.01824 D5 -0.20273 -0.00003 0.00029 0.00122 0.00150 -0.20123 D6 -2.26955 0.00005 0.00029 0.00211 0.00240 -2.26715 D7 1.90813 0.00001 0.00025 0.00172 0.00196 1.91009 D8 2.94898 -0.00004 -0.00005 0.00078 0.00074 2.94972 D9 0.88217 0.00004 -0.00005 0.00168 0.00163 0.88380 D10 -1.22334 0.00000 -0.00009 0.00129 0.00120 -1.22215 D11 -3.05218 -0.00003 0.00019 -0.00332 -0.00313 -3.05531 D12 -1.00882 0.00001 0.00016 -0.00295 -0.00279 -1.01161 D13 1.11287 -0.00001 0.00022 -0.00322 -0.00300 1.10987 D14 -0.93404 -0.00004 0.00016 -0.00343 -0.00327 -0.93731 D15 1.10932 -0.00001 0.00013 -0.00306 -0.00292 1.10640 D16 -3.05218 -0.00003 0.00019 -0.00332 -0.00313 -3.05531 D17 1.10932 -0.00001 0.00013 -0.00306 -0.00292 1.10640 D18 -3.13050 0.00003 0.00011 -0.00269 -0.00258 -3.13308 D19 -1.00882 0.00001 0.00016 -0.00295 -0.00279 -1.01161 D20 -1.22334 0.00000 -0.00009 0.00129 0.00120 -1.22215 D21 1.90813 0.00001 0.00025 0.00172 0.00196 1.91009 D22 2.94898 -0.00004 -0.00005 0.00078 0.00074 2.94972 D23 -0.20273 -0.00003 0.00029 0.00122 0.00150 -0.20123 D24 0.88217 0.00004 -0.00005 0.00168 0.00163 0.88380 D25 -2.26955 0.00005 0.00029 0.00211 0.00240 -2.26715 D26 0.01686 0.00005 -0.00009 0.00146 0.00137 0.01824 D27 -3.12811 0.00002 -0.00027 0.00083 0.00055 -3.12756 D28 -3.13518 0.00006 0.00026 0.00190 0.00216 -3.13302 D29 0.00302 0.00003 0.00007 0.00127 0.00135 0.00437 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005823 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-6.845538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073715 -1.627411 1.281682 2 1 0 -1.494118 -2.530264 1.315927 3 1 0 -2.543170 -1.328045 2.201000 4 6 0 -2.206097 -0.928093 0.174244 5 1 0 -1.726250 -1.266359 -0.727098 6 6 0 -2.991609 0.356643 0.064907 7 1 0 -3.582439 0.496253 0.963687 8 1 0 -3.672810 0.301681 -0.778067 9 6 0 -2.073739 1.597375 -0.128673 10 1 0 -2.687321 2.491589 -0.112053 11 1 0 -1.386775 1.647391 0.709921 12 6 0 -1.299325 1.543129 -1.423613 13 1 0 -0.521629 0.801968 -1.478052 14 6 0 -1.525937 2.323330 -2.459434 15 1 0 -2.287997 3.081051 -2.442752 16 1 0 -0.957488 2.240744 -3.366238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073428 0.000000 3 H 1.074781 1.824608 0.000000 4 C 1.316431 2.092202 2.093160 0.000000 5 H 2.070335 2.413565 3.040546 1.075684 0.000000 6 C 2.501908 3.484504 2.757202 1.509812 2.205117 7 H 2.624371 3.693909 2.437024 2.132205 3.067734 8 H 3.243620 4.141428 3.578677 2.137870 2.500089 9 C 3.519708 4.411376 3.769061 2.547011 2.946156 10 H 4.391488 5.355545 4.467728 3.465222 3.927354 11 H 3.394573 4.222744 3.523320 2.755241 3.266528 12 C 4.239178 4.912796 4.788383 3.079338 2.925855 13 H 3.990862 4.455988 4.707335 2.925855 2.508589 14 C 5.468488 6.149125 6.007241 4.239178 3.990862 15 H 6.007241 6.800351 6.408562 4.788383 4.707335 16 H 6.149125 6.706203 6.800351 4.912796 4.455988 6 7 8 9 10 6 C 0.000000 7 H 1.084609 0.000000 8 H 1.085200 1.754916 0.000000 9 C 1.555434 2.163769 2.158139 0.000000 10 H 2.163769 2.437174 2.492079 1.084609 0.000000 11 H 2.158139 2.492079 3.041546 1.085200 1.754916 12 C 2.547011 3.465222 2.755241 1.509812 2.132205 13 H 2.946156 3.927354 3.266528 2.205117 3.067734 14 C 3.519708 4.391488 3.394573 2.501908 2.624371 15 H 3.769061 4.467728 3.523320 2.757202 2.437024 16 H 4.411376 5.355545 4.222744 3.484504 3.693909 11 12 13 14 15 11 H 0.000000 12 C 2.137870 0.000000 13 H 2.500089 1.075684 0.000000 14 C 3.243620 1.316431 2.070335 0.000000 15 H 3.578677 2.093160 3.040546 1.074781 0.000000 16 H 4.141428 2.092202 2.413565 1.073428 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384798 2.707032 -0.366791 2 1 0 0.382325 3.331234 -1.240069 3 1 0 0.194533 3.198371 0.569980 4 6 0 0.612777 1.412475 -0.438468 5 1 0 0.806831 0.960353 -1.395037 6 6 0 0.612777 0.478903 0.748113 7 1 0 0.602260 1.059357 1.664268 8 1 0 1.515797 -0.122925 0.743729 9 6 0 -0.612777 -0.478903 0.748113 10 1 0 -0.602260 -1.059357 1.664268 11 1 0 -1.515797 0.122925 0.743729 12 6 0 -0.612777 -1.412475 -0.438468 13 1 0 -0.806831 -0.960353 -1.395037 14 6 0 -0.384798 -2.707032 -0.366791 15 1 0 -0.194533 -3.198371 0.569980 16 1 0 -0.382325 -3.331234 -1.240069 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9310815 1.6568694 1.5530018 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4732140366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691530262 A.U. after 8 cycles Convg = 0.5220D-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 -0.000017957 -0.000011494 -0.000029598 2 1 -0.000008649 -0.000008967 0.000000498 3 1 0.000027859 0.000015760 0.000005486 4 6 0.000010776 -0.000032826 0.000045481 5 1 0.000012795 0.000009710 0.000011887 6 6 0.000041947 0.000051465 -0.000022009 7 1 -0.000005546 0.000014870 -0.000002807 8 1 -0.000011857 0.000019961 -0.000010033 9 6 -0.000029418 -0.000062219 0.000012486 10 1 -0.000008433 -0.000002871 0.000013431 11 1 -0.000006606 -0.000004113 0.000024065 12 6 -0.000006987 0.000029574 -0.000048361 13 1 -0.000016748 -0.000006317 -0.000008882 14 6 0.000030404 0.000000810 0.000020137 15 1 -0.000019078 -0.000023297 -0.000012160 16 1 0.000007499 0.000009954 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062219 RMS 0.000022355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075913 RMS 0.000017073 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= 6.41D-01 RLast= 1.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00204 0.00237 0.00278 0.01253 0.01826 Eigenvalues --- 0.02681 0.02681 0.03150 0.03677 0.04001 Eigenvalues --- 0.04695 0.05333 0.05358 0.09109 0.09166 Eigenvalues --- 0.12677 0.12724 0.14509 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.20479 0.21990 Eigenvalues --- 0.22000 0.22343 0.28314 0.28519 0.30230 Eigenvalues --- 0.37063 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.37355 0.37551 Eigenvalues --- 0.53930 0.620431000.000001000.000001000.00000 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=-5.81128822D-08. Quartic linear search produced a step of -0.26429. Iteration 1 RMS(Cart)= 0.00083613 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00001 2.02849 R2 2.03104 0.00000 0.00001 -0.00002 -0.00001 2.03103 R3 2.48769 -0.00002 -0.00004 0.00003 -0.00001 2.48768 R4 2.03275 -0.00001 -0.00001 0.00000 -0.00001 2.03274 R5 2.85313 0.00004 0.00010 -0.00004 0.00006 2.85319 R6 2.04961 0.00000 0.00000 0.00001 0.00001 2.04962 R7 2.05073 0.00001 -0.00002 0.00005 0.00003 2.05076 R8 2.93934 -0.00008 0.00004 -0.00023 -0.00019 2.93915 R9 2.04961 0.00000 0.00000 0.00001 0.00001 2.04962 R10 2.05073 0.00001 -0.00002 0.00005 0.00003 2.05076 R11 2.85313 0.00004 0.00010 -0.00004 0.00006 2.85319 R12 2.03275 -0.00001 -0.00001 0.00000 -0.00001 2.03274 R13 2.48769 -0.00002 -0.00004 0.00003 -0.00001 2.48768 R14 2.03104 0.00000 0.00001 -0.00002 -0.00001 2.03103 R15 2.02849 0.00000 0.00000 0.00000 0.00001 2.02849 A1 2.02955 0.00000 -0.00006 0.00004 -0.00002 2.02953 A2 2.12697 0.00000 0.00005 -0.00003 0.00002 2.12699 A3 2.12665 0.00000 0.00001 -0.00001 0.00001 2.12666 A4 2.08632 -0.00001 -0.00002 -0.00002 -0.00004 2.08628 A5 2.17156 0.00002 0.00002 0.00006 0.00008 2.17164 A6 2.02527 -0.00001 0.00000 -0.00004 -0.00004 2.02523 A7 1.91021 0.00000 0.00012 -0.00015 -0.00003 1.91018 A8 1.91744 0.00001 0.00014 -0.00001 0.00013 1.91757 A9 1.96141 0.00003 -0.00003 0.00016 0.00013 1.96154 A10 1.88418 0.00000 0.00006 -0.00014 -0.00008 1.88409 A11 1.89854 -0.00002 -0.00015 0.00002 -0.00013 1.89841 A12 1.89035 -0.00002 -0.00015 0.00013 -0.00003 1.89033 A13 1.89854 -0.00002 -0.00015 0.00002 -0.00013 1.89841 A14 1.89035 -0.00002 -0.00015 0.00013 -0.00003 1.89033 A15 1.96141 0.00003 -0.00003 0.00016 0.00013 1.96154 A16 1.88418 0.00000 0.00006 -0.00014 -0.00008 1.88409 A17 1.91021 0.00000 0.00012 -0.00015 -0.00003 1.91018 A18 1.91744 0.00001 0.00014 -0.00001 0.00013 1.91757 A19 2.02527 -0.00001 0.00000 -0.00004 -0.00004 2.02523 A20 2.17156 0.00002 0.00002 0.00006 0.00008 2.17164 A21 2.08632 -0.00001 -0.00002 -0.00002 -0.00004 2.08628 A22 2.12665 0.00000 0.00001 -0.00001 0.00001 2.12666 A23 2.12697 0.00000 0.00005 -0.00003 0.00002 2.12699 A24 2.02955 0.00000 -0.00006 0.00004 -0.00002 2.02953 D1 0.00437 -0.00001 -0.00036 0.00015 -0.00021 0.00416 D2 -3.12756 -0.00001 -0.00015 -0.00002 -0.00016 -3.12772 D3 -3.13302 -0.00003 -0.00057 -0.00012 -0.00070 -3.13372 D4 0.01824 -0.00003 -0.00036 -0.00029 -0.00065 0.01758 D5 -0.20123 0.00000 -0.00040 0.00013 -0.00027 -0.20150 D6 -2.26715 0.00000 -0.00063 0.00041 -0.00023 -2.26738 D7 1.91009 -0.00001 -0.00052 0.00015 -0.00037 1.90972 D8 2.94972 0.00000 -0.00019 -0.00003 -0.00023 2.94949 D9 0.88380 0.00000 -0.00043 0.00024 -0.00019 0.88361 D10 -1.22215 -0.00001 -0.00032 -0.00001 -0.00033 -1.22247 D11 -3.05531 0.00002 0.00083 0.00039 0.00122 -3.05409 D12 -1.01161 0.00000 0.00074 0.00030 0.00104 -1.01057 D13 1.10987 0.00002 0.00079 0.00047 0.00126 1.11113 D14 -0.93731 0.00002 0.00086 0.00031 0.00118 -0.93613 D15 1.10640 0.00000 0.00077 0.00022 0.00099 1.10739 D16 -3.05531 0.00002 0.00083 0.00039 0.00122 -3.05409 D17 1.10640 0.00000 0.00077 0.00022 0.00099 1.10739 D18 -3.13308 -0.00002 0.00068 0.00013 0.00081 -3.13227 D19 -1.01161 0.00000 0.00074 0.00030 0.00104 -1.01057 D20 -1.22215 -0.00001 -0.00032 -0.00001 -0.00033 -1.22247 D21 1.91009 -0.00001 -0.00052 0.00015 -0.00037 1.90972 D22 2.94972 0.00000 -0.00019 -0.00003 -0.00023 2.94949 D23 -0.20123 0.00000 -0.00040 0.00013 -0.00027 -0.20150 D24 0.88380 0.00000 -0.00043 0.00024 -0.00019 0.88361 D25 -2.26715 0.00000 -0.00063 0.00041 -0.00023 -2.26738 D26 0.01824 -0.00003 -0.00036 -0.00029 -0.00065 0.01758 D27 -3.12756 -0.00001 -0.00015 -0.00002 -0.00016 -3.12772 D28 -3.13302 -0.00003 -0.00057 -0.00012 -0.00070 -3.13372 D29 0.00437 -0.00001 -0.00036 0.00015 -0.00021 0.00416 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-9.404826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074174 -1.627453 1.282268 2 1 0 -1.494882 -2.530488 1.316977 3 1 0 -2.543374 -1.327384 2.201483 4 6 0 -2.206076 -0.928479 0.174563 5 1 0 -1.725963 -1.267143 -0.726482 6 6 0 -2.991300 0.356404 0.064436 7 1 0 -3.582619 0.496328 0.962848 8 1 0 -3.672104 0.301468 -0.778882 9 6 0 -2.073294 1.596967 -0.128775 10 1 0 -2.686801 2.491222 -0.111472 11 1 0 -1.386177 1.646485 0.709745 12 6 0 -1.299252 1.543434 -1.424005 13 1 0 -0.521492 0.802387 -1.478991 14 6 0 -1.526228 2.324017 -2.459449 15 1 0 -2.288777 3.081234 -2.442488 16 1 0 -0.957908 2.241984 -3.366388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074777 1.824595 0.000000 4 C 1.316425 2.092210 2.093155 0.000000 5 H 2.070303 2.413538 3.040521 1.075679 0.000000 6 C 2.501984 3.484577 2.757308 1.509844 2.205115 7 H 2.624478 3.694004 2.437246 2.132214 3.067709 8 H 3.243834 4.141605 3.579073 2.138004 2.500150 9 C 3.519649 4.411422 3.768674 2.547061 2.946357 10 H 4.391049 5.355251 4.466775 3.465150 3.927691 11 H 3.394082 4.222280 3.522538 2.754830 3.266103 12 C 4.240158 4.914071 4.788903 3.080276 2.927108 13 H 3.992430 4.457912 4.708483 2.927108 2.509975 14 C 5.469443 6.150496 6.007628 4.240158 3.992430 15 H 6.007628 6.801123 6.408369 4.788903 4.708483 16 H 6.150496 6.708110 6.801123 4.914071 4.457912 6 7 8 9 10 6 C 0.000000 7 H 1.084612 0.000000 8 H 1.085218 1.754880 0.000000 9 C 1.555333 2.163588 2.158043 0.000000 10 H 2.163588 2.436444 2.492244 1.084612 0.000000 11 H 2.158043 2.492244 3.041470 1.085218 1.754880 12 C 2.547061 3.465150 2.754830 1.509844 2.132214 13 H 2.946357 3.927691 3.266103 2.205115 3.067709 14 C 3.519649 4.391049 3.394082 2.501984 2.624478 15 H 3.768674 4.466775 3.522538 2.757308 2.437246 16 H 4.411422 5.355251 4.222280 3.484577 3.694004 11 12 13 14 15 11 H 0.000000 12 C 2.138004 0.000000 13 H 2.500150 1.075679 0.000000 14 C 3.243834 1.316425 2.070303 0.000000 15 H 3.579073 2.093155 3.040521 1.074777 0.000000 16 H 4.141605 2.092210 2.413538 1.073432 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385056 2.707477 -0.366204 2 1 0 0.382737 3.332146 -1.239152 3 1 0 0.194319 3.198287 0.570744 4 6 0 0.612891 1.412937 -0.438523 5 1 0 0.806791 0.961292 -1.395343 6 6 0 0.612891 0.478676 0.747556 7 1 0 0.602774 1.058644 1.664025 8 1 0 1.515714 -0.123473 0.742754 9 6 0 -0.612891 -0.478676 0.747556 10 1 0 -0.602774 -1.058644 1.664025 11 1 0 -1.515714 0.123473 0.742754 12 6 0 -0.612891 -1.412937 -0.438523 13 1 0 -0.806791 -0.961292 -1.395343 14 6 0 -0.385056 -2.707477 -0.366204 15 1 0 -0.194319 -3.198287 0.570744 16 1 0 -0.382737 -3.332146 -1.239152 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9372946 1.6562799 1.5526642 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4665598046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691530353 A.U. after 8 cycles Convg = 0.2130D-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 0.000009551 0.000013180 -0.000009832 2 1 -0.000004902 -0.000002766 -0.000001994 3 1 -0.000003287 -0.000000947 -0.000000080 4 6 0.000004642 -0.000015654 0.000007589 5 1 0.000003126 -0.000001161 -0.000000799 6 6 0.000014708 0.000023636 0.000003506 7 1 -0.000006111 0.000003477 0.000002178 8 1 0.000000331 0.000001176 -0.000000455 9 6 -0.000021832 -0.000017521 0.000001909 10 1 -0.000003179 0.000004497 0.000004883 11 1 -0.000000618 -0.000000929 0.000000674 12 6 0.000005997 0.000006522 -0.000015674 13 1 0.000000962 -0.000002347 -0.000002307 14 6 -0.000004616 -0.000017416 0.000006081 15 1 0.000001202 0.000002737 0.000001665 16 1 0.000004027 0.000003517 0.000002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023636 RMS 0.000008134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027345 RMS 0.000005189 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= 9.71D-01 RLast= 3.72D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00204 0.00237 0.00289 0.01253 0.01851 Eigenvalues --- 0.02681 0.02681 0.02968 0.04000 0.04304 Eigenvalues --- 0.04719 0.05283 0.05358 0.09091 0.09110 Eigenvalues --- 0.12677 0.12725 0.14544 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.20742 0.21990 Eigenvalues --- 0.22000 0.22384 0.27131 0.28474 0.28519 Eigenvalues --- 0.37042 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37436 0.37590 Eigenvalues --- 0.53930 0.619611000.000001000.000001000.00000 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=-1.15842880D-08. Quartic linear search produced a step of -0.02781. Iteration 1 RMS(Cart)= 0.00012479 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R3 2.48768 -0.00001 0.00000 -0.00003 -0.00003 2.48765 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85319 0.00001 0.00000 0.00004 0.00004 2.85323 R6 2.04962 0.00001 0.00000 0.00001 0.00001 2.04963 R7 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R8 2.93915 -0.00003 0.00001 -0.00011 -0.00011 2.93905 R9 2.04962 0.00001 0.00000 0.00001 0.00001 2.04963 R10 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R11 2.85319 0.00001 0.00000 0.00004 0.00004 2.85323 R12 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R13 2.48768 -0.00001 0.00000 -0.00003 -0.00003 2.48765 R14 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02953 0.00000 0.00000 0.00001 0.00001 2.02954 A2 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A3 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12665 A4 2.08628 0.00000 0.00000 -0.00002 -0.00001 2.08626 A5 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A6 2.02523 0.00000 0.00000 0.00001 0.00002 2.02525 A7 1.91018 0.00001 0.00000 0.00005 0.00005 1.91023 A8 1.91757 0.00000 0.00000 -0.00001 -0.00002 1.91755 A9 1.96154 -0.00001 0.00000 0.00000 0.00000 1.96154 A10 1.88409 0.00000 0.00000 -0.00002 -0.00002 1.88407 A11 1.89841 0.00000 0.00000 0.00002 0.00002 1.89844 A12 1.89033 0.00000 0.00000 -0.00003 -0.00003 1.89029 A13 1.89841 0.00000 0.00000 0.00002 0.00002 1.89844 A14 1.89033 0.00000 0.00000 -0.00003 -0.00003 1.89029 A15 1.96154 -0.00001 0.00000 0.00000 0.00000 1.96154 A16 1.88409 0.00000 0.00000 -0.00002 -0.00002 1.88407 A17 1.91018 0.00001 0.00000 0.00005 0.00005 1.91023 A18 1.91757 0.00000 0.00000 -0.00001 -0.00002 1.91755 A19 2.02523 0.00000 0.00000 0.00001 0.00002 2.02525 A20 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A21 2.08628 0.00000 0.00000 -0.00002 -0.00001 2.08626 A22 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12665 A23 2.12699 0.00000 0.00000 -0.00001 -0.00001 2.12699 A24 2.02953 0.00000 0.00000 0.00001 0.00001 2.02954 D1 0.00416 -0.00001 0.00001 -0.00019 -0.00019 0.00397 D2 -3.12772 -0.00001 0.00000 -0.00017 -0.00017 -3.12789 D3 -3.13372 0.00000 0.00002 0.00001 0.00003 -3.13368 D4 0.01758 0.00000 0.00002 0.00004 0.00005 0.01764 D5 -0.20150 0.00000 0.00001 0.00005 0.00006 -0.20144 D6 -2.26738 0.00000 0.00001 0.00006 0.00006 -2.26732 D7 1.90972 0.00000 0.00001 0.00011 0.00012 1.90984 D8 2.94949 0.00000 0.00001 0.00007 0.00008 2.94957 D9 0.88361 0.00000 0.00001 0.00008 0.00008 0.88369 D10 -1.22247 0.00000 0.00001 0.00013 0.00014 -1.22233 D11 -3.05409 0.00000 -0.00003 -0.00008 -0.00011 -3.05420 D12 -1.01057 0.00000 -0.00003 -0.00011 -0.00014 -1.01071 D13 1.11113 0.00000 -0.00004 -0.00015 -0.00019 1.11094 D14 -0.93613 0.00000 -0.00003 0.00000 -0.00003 -0.93617 D15 1.10739 0.00000 -0.00003 -0.00004 -0.00006 1.10733 D16 -3.05409 0.00000 -0.00003 -0.00008 -0.00011 -3.05420 D17 1.10739 0.00000 -0.00003 -0.00004 -0.00006 1.10733 D18 -3.13227 0.00000 -0.00002 -0.00007 -0.00009 -3.13236 D19 -1.01057 0.00000 -0.00003 -0.00011 -0.00014 -1.01071 D20 -1.22247 0.00000 0.00001 0.00013 0.00014 -1.22233 D21 1.90972 0.00000 0.00001 0.00011 0.00012 1.90984 D22 2.94949 0.00000 0.00001 0.00007 0.00008 2.94957 D23 -0.20150 0.00000 0.00001 0.00005 0.00006 -0.20144 D24 0.88361 0.00000 0.00001 0.00008 0.00008 0.88369 D25 -2.26738 0.00000 0.00001 0.00006 0.00006 -2.26732 D26 0.01758 0.00000 0.00002 0.00004 0.00005 0.01764 D27 -3.12772 -0.00001 0.00000 -0.00017 -0.00017 -3.12789 D28 -3.13372 0.00000 0.00002 0.00001 0.00003 -3.13368 D29 0.00416 -0.00001 0.00001 -0.00019 -0.00019 0.00397 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-5.866908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8677 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8485 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5349 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4257 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4452 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8685 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.388 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9507 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7711 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3077 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7711 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3077 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.388 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9507 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4452 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8685 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0372 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4257 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5349 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8485 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8677 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2834 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2384 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2054 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.5487 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0074 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -11.545 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -129.9114 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4189 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 168.9935 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 50.6272 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0426 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9867 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.9014 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6631 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -53.6365 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.4488 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -174.9867 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.4488 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.4659 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.9014 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0426 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4189 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 168.9935 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.545 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6272 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9114 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0074 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2054 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5487 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2384 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074174 -1.627453 1.282268 2 1 0 -1.494882 -2.530488 1.316977 3 1 0 -2.543374 -1.327384 2.201483 4 6 0 -2.206076 -0.928479 0.174563 5 1 0 -1.725963 -1.267143 -0.726482 6 6 0 -2.991300 0.356404 0.064436 7 1 0 -3.582619 0.496328 0.962848 8 1 0 -3.672104 0.301468 -0.778882 9 6 0 -2.073294 1.596967 -0.128775 10 1 0 -2.686801 2.491222 -0.111472 11 1 0 -1.386177 1.646485 0.709745 12 6 0 -1.299252 1.543434 -1.424005 13 1 0 -0.521492 0.802387 -1.478991 14 6 0 -1.526228 2.324017 -2.459449 15 1 0 -2.288777 3.081234 -2.442488 16 1 0 -0.957908 2.241984 -3.366388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073432 0.000000 3 H 1.074777 1.824595 0.000000 4 C 1.316425 2.092210 2.093155 0.000000 5 H 2.070303 2.413538 3.040521 1.075679 0.000000 6 C 2.501984 3.484577 2.757308 1.509844 2.205115 7 H 2.624478 3.694004 2.437246 2.132214 3.067709 8 H 3.243834 4.141605 3.579073 2.138004 2.500150 9 C 3.519649 4.411422 3.768674 2.547061 2.946357 10 H 4.391049 5.355251 4.466775 3.465150 3.927691 11 H 3.394082 4.222280 3.522538 2.754830 3.266103 12 C 4.240158 4.914071 4.788903 3.080276 2.927108 13 H 3.992430 4.457912 4.708483 2.927108 2.509975 14 C 5.469443 6.150496 6.007628 4.240158 3.992430 15 H 6.007628 6.801123 6.408369 4.788903 4.708483 16 H 6.150496 6.708110 6.801123 4.914071 4.457912 6 7 8 9 10 6 C 0.000000 7 H 1.084612 0.000000 8 H 1.085218 1.754880 0.000000 9 C 1.555333 2.163588 2.158043 0.000000 10 H 2.163588 2.436444 2.492244 1.084612 0.000000 11 H 2.158043 2.492244 3.041470 1.085218 1.754880 12 C 2.547061 3.465150 2.754830 1.509844 2.132214 13 H 2.946357 3.927691 3.266103 2.205115 3.067709 14 C 3.519649 4.391049 3.394082 2.501984 2.624478 15 H 3.768674 4.466775 3.522538 2.757308 2.437246 16 H 4.411422 5.355251 4.222280 3.484577 3.694004 11 12 13 14 15 11 H 0.000000 12 C 2.138004 0.000000 13 H 2.500150 1.075679 0.000000 14 C 3.243834 1.316425 2.070303 0.000000 15 H 3.579073 2.093155 3.040521 1.074777 0.000000 16 H 4.141605 2.092210 2.413538 1.073432 1.824595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385056 2.707477 -0.366204 2 1 0 0.382737 3.332146 -1.239152 3 1 0 0.194319 3.198287 0.570744 4 6 0 0.612891 1.412937 -0.438523 5 1 0 0.806791 0.961292 -1.395343 6 6 0 0.612891 0.478676 0.747556 7 1 0 0.602774 1.058644 1.664025 8 1 0 1.515714 -0.123473 0.742754 9 6 0 -0.612891 -0.478676 0.747556 10 1 0 -0.602774 -1.058644 1.664025 11 1 0 -1.515714 0.123473 0.742754 12 6 0 -0.612891 -1.412937 -0.438523 13 1 0 -0.806791 -0.961292 -1.395343 14 6 0 -0.385056 -2.707477 -0.366204 15 1 0 -0.194319 -3.198287 0.570744 16 1 0 -0.382737 -3.332146 -1.239152 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9372946 1.6562799 1.5526642 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53461 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39773 0.45085 0.49786 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01038 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09214 1.09384 1.11380 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39428 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45672 1.63143 1.64854 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99122 2.09024 2.35751 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196560 0.396483 0.399739 0.541317 -0.041779 -0.081032 2 H 0.396483 0.466161 -0.021693 -0.051307 -0.001997 0.002588 3 H 0.399739 -0.021693 0.469887 -0.054865 0.002280 -0.001877 4 C 0.541317 -0.051307 -0.054865 5.292922 0.398316 0.269557 5 H -0.041779 -0.001997 0.002280 0.398316 0.454058 -0.038322 6 C -0.081032 0.002588 -0.001877 0.269557 -0.038322 5.452911 7 H 0.001129 0.000060 0.002310 -0.050744 0.002160 0.391613 8 H 0.001477 -0.000060 0.000056 -0.046026 -0.000702 0.382230 9 C 0.000614 -0.000067 0.000052 -0.089710 -0.000600 0.249711 10 H -0.000035 0.000001 -0.000002 0.003776 -0.000032 -0.039388 11 H 0.001359 -0.000012 0.000085 -0.000135 0.000242 -0.048022 12 C 0.000114 0.000002 0.000000 0.000238 0.001726 -0.089710 13 H 0.000110 -0.000002 0.000000 0.001726 0.000276 -0.000600 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001129 0.001477 0.000614 -0.000035 0.001359 0.000114 2 H 0.000060 -0.000060 -0.000067 0.000001 -0.000012 0.000002 3 H 0.002310 0.000056 0.000052 -0.000002 0.000085 0.000000 4 C -0.050744 -0.046026 -0.089710 0.003776 -0.000135 0.000238 5 H 0.002160 -0.000702 -0.000600 -0.000032 0.000242 0.001726 6 C 0.391613 0.382230 0.249711 -0.039388 -0.048022 -0.089710 7 H 0.496406 -0.022051 -0.039388 -0.002239 -0.000590 0.003776 8 H -0.022051 0.503019 -0.048022 -0.000590 0.003400 -0.000135 9 C -0.039388 -0.048022 5.452911 0.391613 0.382230 0.269557 10 H -0.002239 -0.000590 0.391613 0.496406 -0.022051 -0.050744 11 H -0.000590 0.003400 0.382230 -0.022051 0.503019 -0.046026 12 C 0.003776 -0.000135 0.269557 -0.050744 -0.046026 5.292922 13 H -0.000032 0.000242 -0.038322 0.002160 -0.000702 0.398316 14 C -0.000035 0.001359 -0.081032 0.001129 0.001477 0.541317 15 H -0.000002 0.000085 -0.001877 0.002310 0.000056 -0.054865 16 H 0.000001 -0.000012 0.002588 0.000060 -0.000060 -0.051307 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000000 0.000002 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000600 0.000614 0.000052 -0.000067 7 H -0.000032 -0.000035 -0.000002 0.000001 8 H 0.000242 0.001359 0.000085 -0.000012 9 C -0.038322 -0.081032 -0.001877 0.002588 10 H 0.002160 0.001129 0.002310 0.000060 11 H -0.000702 0.001477 0.000056 -0.000060 12 C 0.398316 0.541317 -0.054865 -0.051307 13 H 0.454058 -0.041779 0.002280 -0.001997 14 C -0.041779 5.196560 0.399739 0.396483 15 H 0.002280 0.399739 0.469887 -0.021693 16 H -0.001997 0.396483 -0.021693 0.466161 Mulliken atomic charges: 1 1 C -0.416056 2 H 0.209842 3 H 0.204028 4 C -0.215181 5 H 0.224266 6 C -0.450259 7 H 0.217628 8 H 0.225731 9 C -0.450259 10 H 0.217628 11 H 0.225731 12 C -0.215181 13 H 0.224266 14 C -0.416056 15 H 0.204028 16 H 0.209842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002186 2 H 0.000000 3 H 0.000000 4 C 0.009086 5 H 0.000000 6 C -0.006900 7 H 0.000000 8 H 0.000000 9 C -0.006900 10 H 0.000000 11 H 0.000000 12 C 0.009086 13 H 0.000000 14 C -0.002186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3061 YY= -38.0577 ZZ= -36.5658 XY= -1.4281 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3296 YY= 0.9189 ZZ= 2.4107 XY= -1.4281 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6800 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9048 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0989 XYZ= -1.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4441 YYYY= -798.1295 ZZZZ= -147.2868 XXXY= -97.8706 XXXZ= 0.0000 YYYX= -93.9697 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0374 XXZZ= -48.6013 YYZZ= -150.4744 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2953 N-N= 2.164665598046D+02 E-N=-9.711201165999D+02 KE= 2.312814816580D+02 Symmetry A KE= 1.167039909793D+02 Symmetry B KE= 1.145774906787D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche4_OPT1||0,1|C,-2.0741737698,-1.6274533775,1. 2822680293|H,-1.4948821416,-2.5304884001,1.3169769551|H,-2.5433735915, -1.3273837065,2.2014825669|C,-2.2060762809,-0.9284786962,0.1745632143| H,-1.725963287,-1.2671427963,-0.7264823861|C,-2.9912996661,0.356404143 3,0.0644357422|H,-3.5826192055,0.4963275941,0.962848376|H,-3.672103730 1,0.3014678197,-0.7788821385|C,-2.073293962,1.5969670392,-0.1287747386 |H,-2.6868011573,2.4912221382,-0.1114724425|H,-1.3861769806,1.64648458 87,0.7097450806|C,-1.2992515351,1.5434339803,-1.4240045517|H,-0.521491 651,0.80238669,-1.4789910025|C,-1.5262282857,2.3240168599,-2.459449266 7|H,-2.288776639,3.081234104,-2.4424875382|H,-0.9579075255,2.241984003 9,-3.3663880057||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6915304|RM SD=2.130e-009|RMSF=8.134e-006|Thermal=0.|Dipole=-0.0331162,0.0284257,0 .0251696|PG=C02 [X(C6H10)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 13:21:28 2011.