Entering Link 1 = C:\G03W\l1.exe PID= 904. 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 09-Dec-2010 ****************************************** %chk=react_anti.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # 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; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 5 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 9 B10 4 A9 1 D8 0 H 11 B11 9 A10 4 D9 0 H 11 B12 9 A11 4 D10 0 C 7 B13 1 A12 4 D11 0 H 14 B14 7 A13 1 D12 0 H 14 B15 7 A14 1 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120.22695 A11 119.88653 A12 120. A13 120.22695 A14 119.88653 D1 120. D2 -180. D3 60. D4 60. D5 -30. D6 -180. D7 -30. D8 150. D9 7.36238 D10 -172.63762 D11 150. D12 109.34589 D13 -70.65411 6 tetrahedral angles replaced. 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 30.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 109.3459 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -70.6541 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -70.6541 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 109.3459 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 7.3624 estimate D2E/DX2 ! ! D27 D(4,9,11,13) -172.6376 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -172.6376 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 7.3624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 1.257405 -0.513333 5 1 0 -1.734769 1.257405 -0.156667 6 1 0 -0.725963 1.257405 -1.583333 7 6 0 -0.725963 -1.257405 -0.513333 8 1 0 -1.780664 -1.230907 -0.691667 9 6 0 0.000000 2.514809 0.000000 10 1 0 0.519701 2.488312 0.934938 11 6 0 -0.019376 3.654886 -0.732404 12 1 0 -0.632470 3.723125 -1.606681 13 1 0 0.580478 4.489663 -0.435379 14 6 0 -0.028987 -2.397482 -0.739200 15 1 0 -0.154988 -3.242454 -0.094959 16 1 0 0.649643 -2.452849 -1.564607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.545589 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 2.708485 2.545589 2.845902 2.272510 2.790944 11 C 3.727598 4.075197 3.815302 2.509019 3.003658 12 H 4.104035 4.628855 4.256522 2.698875 3.065514 13 H 4.547920 4.770764 4.510735 3.487170 3.985666 14 C 2.509019 3.003658 2.640315 3.727598 4.075197 15 H 3.247544 3.448863 3.454911 4.555192 4.769511 16 H 2.981023 3.657821 2.757641 4.094319 4.629654 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.845902 1.070000 0.000000 9 C 2.148263 3.875582 4.204707 0.000000 10 H 3.067328 4.204707 4.665845 1.070000 0.000000 11 C 2.640315 4.967682 5.193724 1.355200 2.105120 12 H 2.467602 5.099983 5.167014 2.107479 3.051571 13 H 3.670433 5.894204 6.193996 2.103938 2.426287 14 C 3.815302 1.355200 2.105120 4.967682 5.193724 15 H 4.773887 2.107479 2.654280 5.760132 5.861532 16 H 3.957098 2.103938 2.856844 5.248587 5.538924 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 6.052379 6.211162 6.920730 0.000000 15 H 6.928061 7.143709 7.774472 1.070000 0.000000 16 H 6.200369 6.307792 7.034089 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611681 -0.483684 -0.162842 2 1 0 0.590132 -1.171693 -0.982037 3 1 0 0.585583 -1.025997 0.759175 4 6 0 -0.610497 0.449736 -0.244139 5 1 0 -0.584399 0.992049 -1.166156 6 1 0 -0.588948 1.137745 0.575055 7 6 0 1.902433 0.353639 -0.229533 8 1 0 1.914342 1.276075 -0.771631 9 6 0 -1.901250 -0.387587 -0.177448 10 1 0 -1.910745 -1.387290 -0.558767 11 6 0 -3.025086 0.141735 0.364196 12 1 0 -3.055440 1.175464 0.638752 13 1 0 -3.885009 -0.476190 0.517823 14 6 0 3.023214 -0.077821 0.398369 15 1 0 3.858737 -0.427975 -0.171010 16 1 0 3.072774 -0.068294 1.467179 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0079053 1.3100939 1.2887243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9291166495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.570172847 A.U. after 14 cycles Convg = 0.4950D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18314 -11.17627 -11.17070 -11.16273 -11.15828 Alpha occ. eigenvalues -- -11.15563 -1.09409 -1.04161 -0.97184 -0.85633 Alpha occ. eigenvalues -- -0.77161 -0.75187 -0.65016 -0.62328 -0.59851 Alpha occ. eigenvalues -- -0.58910 -0.57622 -0.52937 -0.50921 -0.49401 Alpha occ. eigenvalues -- -0.47088 -0.35150 -0.27159 Alpha virt. eigenvalues -- 0.09940 0.17953 0.29028 0.30159 0.30616 Alpha virt. eigenvalues -- 0.31477 0.33206 0.34909 0.36279 0.37742 Alpha virt. eigenvalues -- 0.38419 0.40612 0.44522 0.46788 0.50968 Alpha virt. eigenvalues -- 0.57404 0.57992 0.89483 0.90499 0.95452 Alpha virt. eigenvalues -- 0.97175 0.99573 1.00323 1.02790 1.03592 Alpha virt. eigenvalues -- 1.05607 1.08072 1.10131 1.12409 1.13574 Alpha virt. eigenvalues -- 1.18221 1.19822 1.27947 1.30688 1.34194 Alpha virt. eigenvalues -- 1.37514 1.38561 1.39069 1.39638 1.40563 Alpha virt. eigenvalues -- 1.44652 1.45268 1.54494 1.57733 1.64096 Alpha virt. eigenvalues -- 1.74490 1.79763 1.99128 2.04035 2.16315 Alpha virt. eigenvalues -- 2.55782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.529865 0.402113 0.369987 0.192561 -0.047644 -0.040946 2 H 0.402113 0.484786 -0.024777 -0.055327 -0.001630 0.002965 3 H 0.369987 -0.024777 0.486280 -0.034887 0.003226 -0.001469 4 C 0.192561 -0.055327 -0.034887 5.506348 0.383736 0.392100 5 H -0.047644 -0.001630 0.003226 0.383736 0.504177 -0.022724 6 H -0.040946 0.002965 -0.001469 0.392100 -0.022724 0.481095 7 C 0.269408 -0.044165 -0.047125 -0.083669 -0.001264 -0.000480 8 H -0.048766 -0.000948 0.002652 0.003162 0.002341 -0.000005 9 C -0.076402 0.000676 -0.001101 0.264791 -0.047964 -0.043196 10 H -0.002536 0.001800 0.000483 -0.033623 0.001306 0.001678 11 C 0.002764 0.000028 0.000179 -0.085431 -0.000620 -0.000927 12 H 0.000006 0.000001 0.000008 -0.001767 0.000383 0.001384 13 H -0.000075 0.000001 -0.000005 0.002730 -0.000065 0.000067 14 C -0.107772 -0.006030 0.010852 0.005814 0.000090 -0.000098 15 H 0.005712 0.000130 -0.000213 -0.000143 -0.000001 0.000001 16 H -0.004427 -0.000110 0.001953 0.000294 0.000002 -0.000001 7 8 9 10 11 12 1 C 0.269408 -0.048766 -0.076402 -0.002536 0.002764 0.000006 2 H -0.044165 -0.000948 0.000676 0.001800 0.000028 0.000001 3 H -0.047125 0.002652 -0.001101 0.000483 0.000179 0.000008 4 C -0.083669 0.003162 0.264791 -0.033623 -0.085431 -0.001767 5 H -0.001264 0.002341 -0.047964 0.001306 -0.000620 0.000383 6 H -0.000480 -0.000005 -0.043196 0.001678 -0.000927 0.001384 7 C 5.397657 0.376758 0.004653 0.000016 -0.000069 0.000001 8 H 0.376758 0.482619 -0.000130 0.000000 0.000001 0.000000 9 C 0.004653 -0.000130 5.287987 0.398576 0.542103 -0.053768 10 H 0.000016 0.000000 0.398576 0.449852 -0.039092 0.002003 11 C -0.000069 0.000001 0.542103 -0.039092 5.213487 0.400183 12 H 0.000001 0.000000 -0.053768 0.002003 0.400183 0.463992 13 H 0.000000 0.000000 -0.051807 -0.001386 0.393734 -0.019381 14 C 0.486952 -0.050396 -0.000125 -0.000002 0.000000 0.000000 15 H -0.061675 -0.003362 0.000001 0.000000 0.000000 0.000000 16 H -0.071443 0.004527 -0.000003 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000075 -0.107772 0.005712 -0.004427 2 H 0.000001 -0.006030 0.000130 -0.000110 3 H -0.000005 0.010852 -0.000213 0.001953 4 C 0.002730 0.005814 -0.000143 0.000294 5 H -0.000065 0.000090 -0.000001 0.000002 6 H 0.000067 -0.000098 0.000001 -0.000001 7 C 0.000000 0.486952 -0.061675 -0.071443 8 H 0.000000 -0.050396 -0.003362 0.004527 9 C -0.051807 -0.000125 0.000001 -0.000003 10 H -0.001386 -0.000002 0.000000 0.000000 11 C 0.393734 0.000000 0.000000 0.000000 12 H -0.019381 0.000000 0.000000 0.000000 13 H 0.467620 0.000000 0.000000 0.000000 14 C 0.000000 5.372858 0.370747 0.381408 15 H 0.000000 0.370747 0.497412 -0.029524 16 H 0.000000 0.381408 -0.029524 0.496852 Mulliken atomic charges: 1 1 C -0.443851 2 H 0.240486 3 H 0.233957 4 C -0.456689 5 H 0.226649 6 H 0.230556 7 C -0.225556 8 H 0.231546 9 C -0.224290 10 H 0.220924 11 C -0.426342 12 H 0.206954 13 H 0.208566 14 C -0.464300 15 H 0.220915 16 H 0.220473 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030592 2 H 0.000000 3 H 0.000000 4 C 0.000517 5 H 0.000000 6 H 0.000000 7 C 0.005991 8 H 0.000000 9 C -0.003366 10 H 0.000000 11 C -0.010821 12 H 0.000000 13 H 0.000000 14 C -0.022912 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 942.9806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0205 Y= -0.0324 Z= -0.2001 Tot= 0.2038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9548 YY= -37.9980 ZZ= -39.8231 XY= 0.0273 XZ= -0.7180 YZ= 0.8271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3628 YY= 1.5940 ZZ= -0.2311 XY= 0.0273 XZ= -0.7180 YZ= 0.8271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8536 YYY= 0.7546 ZZZ= 0.7160 XYY= -4.5913 XXY= -4.8682 XXZ= 4.0591 XZZ= 4.4425 YZZ= 0.3849 YYZ= -1.8714 XYZ= -2.1014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1119.5405 YYYY= -101.6264 ZZZZ= -83.8876 XXXY= -9.4038 XXXZ= -21.9153 YYYX= 1.8318 YYYZ= 2.2425 ZZZX= 7.2450 ZZZY= 1.1343 XXYY= -204.4850 XXZZ= -208.2291 YYZZ= -29.8699 XXYZ= 5.0189 YYXZ= -4.0030 ZZXY= -0.2027 N-N= 2.109291166495D+02 E-N=-9.599059510754D+02 KE= 2.312231803825D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028073306 0.006325677 -0.066521836 2 1 -0.002046676 -0.008605142 0.009713760 3 1 0.012775848 -0.001390005 0.000127309 4 6 0.024218737 0.017312639 0.027946479 5 1 -0.011615039 -0.001585890 0.002881859 6 1 -0.001070993 0.001118344 -0.007990054 7 6 0.025204270 0.001974917 0.006517465 8 1 -0.016629061 -0.004448610 0.046523404 9 6 -0.017357790 0.037594929 -0.046269998 10 1 0.003944662 -0.005016981 0.001271901 11 6 0.006949778 -0.040402927 0.035029379 12 1 0.004507173 0.002218870 -0.005612519 13 1 -0.004773161 0.006713220 -0.000637190 14 6 -0.007253909 0.005783019 0.001034289 15 1 -0.031606322 -0.026710793 -0.029952449 16 1 0.042825786 0.009118731 0.025938200 ------------------------------------------------------------------- Cartesian Forces: Max 0.066521836 RMS 0.021808851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044273330 RMS 0.013817663 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=-8.40202966D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.04246215 RMS(Int)= 0.00201934 Iteration 2 RMS(Cart)= 0.00211460 RMS(Int)= 0.00006070 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00006050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00971 0.00000 0.00777 0.00777 2.02978 R2 2.02201 0.01200 0.00000 0.00960 0.00960 2.03161 R3 2.91018 0.01019 0.00000 0.01007 0.01007 2.92025 R4 2.91018 -0.01094 0.00000 -0.01081 -0.01081 2.89937 R5 2.02201 0.01191 0.00000 0.00953 0.00953 2.03154 R6 2.02201 0.00799 0.00000 0.00639 0.00639 2.02840 R7 2.91018 -0.00767 0.00000 -0.00759 -0.00759 2.90259 R8 2.02201 0.00853 0.00000 0.00682 0.00682 2.02883 R9 2.56096 0.01247 0.00000 0.00730 0.00730 2.56826 R10 2.02201 0.00315 0.00000 0.00252 0.00252 2.02453 R11 2.56096 -0.04212 0.00000 -0.02467 -0.02467 2.53629 R12 2.02201 0.00214 0.00000 0.00172 0.00172 2.02372 R13 2.02201 0.00238 0.00000 0.00191 0.00191 2.02391 R14 2.02201 0.00678 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00668 0.00000 0.00534 0.00534 2.02735 A1 1.91063 0.00216 0.00000 -0.00249 -0.00262 1.90801 A2 1.91063 -0.00220 0.00000 -0.00022 -0.00001 1.91063 A3 1.91063 -0.01522 0.00000 -0.02533 -0.02539 1.88525 A4 1.91063 -0.00470 0.00000 -0.00051 -0.00061 1.91002 A5 1.91063 -0.00556 0.00000 -0.00359 -0.00384 1.90680 A6 1.91063 0.02552 0.00000 0.03214 0.03212 1.94275 A7 1.91063 -0.00364 0.00000 -0.00395 -0.00397 1.90666 A8 1.91063 -0.00286 0.00000 -0.00315 -0.00315 1.90748 A9 1.91063 0.01235 0.00000 0.01571 0.01571 1.92634 A10 1.91063 0.00098 0.00000 -0.00169 -0.00171 1.90892 A11 1.91063 -0.00257 0.00000 -0.00163 -0.00164 1.90899 A12 1.91063 -0.00427 0.00000 -0.00528 -0.00529 1.90535 A13 2.09440 -0.01528 0.00000 -0.02120 -0.02121 2.07319 A14 2.09440 0.01118 0.00000 0.01342 0.01342 2.10781 A15 2.09440 0.00410 0.00000 0.00778 0.00778 2.10218 A16 2.09440 -0.01241 0.00000 -0.01607 -0.01607 2.07833 A17 2.09440 0.01690 0.00000 0.02029 0.02029 2.11469 A18 2.09440 -0.00450 0.00000 -0.00423 -0.00423 2.09017 A19 2.09836 0.00207 0.00000 0.00310 0.00310 2.10146 A20 2.09241 0.00465 0.00000 0.00695 0.00695 2.09936 A21 2.09241 -0.00672 0.00000 -0.01005 -0.01005 2.08237 A22 2.09836 0.00695 0.00000 0.01040 0.01040 2.10875 A23 2.09241 0.00434 0.00000 0.00649 0.00649 2.09891 A24 2.09241 -0.01129 0.00000 -0.01689 -0.01689 2.07553 D1 -1.04720 -0.00095 0.00000 -0.00217 -0.00220 -1.04940 D2 3.14159 0.00182 0.00000 0.00425 0.00421 -3.13738 D3 1.04720 0.00124 0.00000 0.00303 0.00299 1.05019 D4 3.14159 0.00062 0.00000 0.00133 0.00138 -3.14021 D5 1.04720 0.00340 0.00000 0.00775 0.00779 1.05499 D6 -1.04720 0.00282 0.00000 0.00653 0.00657 -1.04063 D7 1.04720 -0.00532 0.00000 -0.01364 -0.01365 1.03355 D8 -1.04720 -0.00254 0.00000 -0.00722 -0.00724 -1.05443 D9 3.14159 -0.00312 0.00000 -0.00844 -0.00846 3.13314 D10 1.57080 0.00529 0.00000 0.01103 0.01084 1.58164 D11 -1.57080 0.00414 0.00000 0.00669 0.00653 -1.56427 D12 -2.61799 -0.00479 0.00000 -0.00973 -0.00969 -2.62768 D13 0.52360 -0.00594 0.00000 -0.01407 -0.01400 0.50960 D14 -0.52360 0.00167 0.00000 0.00713 0.00723 -0.51637 D15 2.61799 0.00053 0.00000 0.00278 0.00292 2.62091 D16 -0.52360 -0.00090 0.00000 -0.00408 -0.00409 -0.52769 D17 2.61799 -0.00084 0.00000 -0.00383 -0.00385 2.61415 D18 1.57080 0.00064 0.00000 -0.00030 -0.00030 1.57050 D19 -1.57080 0.00070 0.00000 -0.00005 -0.00005 -1.57085 D20 -2.61799 -0.00235 0.00000 -0.00660 -0.00660 -2.62459 D21 0.52360 -0.00228 0.00000 -0.00636 -0.00635 0.51725 D22 1.90845 0.04409 0.00000 0.14551 0.14553 2.05398 D23 -1.23315 0.04427 0.00000 0.14610 0.14612 -1.08702 D24 -1.23315 0.04295 0.00000 0.14117 0.14115 -1.09200 D25 1.90845 0.04313 0.00000 0.14176 0.14174 2.05018 D26 0.12850 -0.00507 0.00000 -0.01671 -0.01671 0.11179 D27 -3.01309 -0.00491 0.00000 -0.01620 -0.01620 -3.02929 D28 -3.01309 -0.00500 0.00000 -0.01647 -0.01646 -3.02956 D29 0.12850 -0.00485 0.00000 -0.01595 -0.01595 0.11255 Item Value Threshold Converged? Maximum Force 0.044273 0.000450 NO RMS Force 0.013818 0.000300 NO Maximum Displacement 0.156594 0.001800 NO RMS Displacement 0.042436 0.001200 NO Predicted change in Energy=-2.885262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004132 -0.001243 -0.022486 2 1 0 0.011353 -0.011206 1.051468 3 1 0 1.005149 -0.003492 -0.392817 4 6 0 -0.729900 1.270900 -0.515395 5 1 0 -1.738114 1.270682 -0.142273 6 1 0 -0.747422 1.275822 -1.588623 7 6 0 -0.720497 -1.271749 -0.498557 8 1 0 -1.782515 -1.239528 -0.652563 9 6 0 -0.002365 2.528534 -0.017099 10 1 0 0.526151 2.489815 0.913991 11 6 0 -0.019399 3.667723 -0.726545 12 1 0 -0.626661 3.750270 -1.604761 13 1 0 0.575285 4.503976 -0.419800 14 6 0 -0.025937 -2.417370 -0.727024 15 1 0 -0.224020 -3.303553 -0.155628 16 1 0 0.732509 -2.447669 -1.485181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074112 0.000000 3 H 1.075081 1.753183 0.000000 4 C 1.545330 2.155994 2.156268 0.000000 5 H 2.153795 2.475659 3.035091 1.075042 0.000000 6 H 2.153174 3.033523 2.477519 1.073382 1.753119 7 C 1.534278 2.127710 2.144181 2.542723 2.761600 8 H 2.256766 2.762328 3.060445 2.725630 2.561936 9 C 2.529784 2.755414 2.750892 1.535985 2.147250 10 H 2.713588 2.557152 2.855479 2.259770 2.780085 11 C 3.735939 4.086171 3.826080 2.508816 3.006852 12 H 4.118857 4.648797 4.268763 2.710102 3.085864 13 H 4.559669 4.782209 4.527999 3.487897 3.985352 14 C 2.516847 2.992331 2.646061 3.760809 4.107944 15 H 3.312300 3.514545 3.529521 4.616380 4.818327 16 H 2.943996 3.590404 2.691020 4.111797 4.661921 6 7 8 9 10 6 H 0.000000 7 C 2.771117 0.000000 8 H 2.876562 1.073610 0.000000 9 C 2.143382 3.897393 4.215571 0.000000 10 H 3.059222 4.206993 4.657470 1.071334 0.000000 11 C 2.644690 4.994187 5.214898 1.342146 2.091997 12 H 2.477445 5.143265 5.209679 2.098346 3.043326 13 H 3.679223 5.919819 6.212989 2.097193 2.416249 14 C 3.860383 1.359065 2.116228 4.996650 5.203671 15 H 4.826811 2.119508 2.633638 5.837942 5.938851 16 H 4.008152 2.113632 2.911735 5.240029 5.493391 11 12 13 14 15 11 C 0.000000 12 H 1.070908 0.000000 13 H 1.071009 1.848480 0.000000 14 C 6.085096 6.258679 6.954199 0.000000 15 H 6.997607 7.212387 7.852782 1.072870 0.000000 16 H 6.207971 6.346344 7.034566 1.072828 1.848025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615354 -0.449976 -0.189749 2 1 0 0.605956 -1.076160 -1.062401 3 1 0 0.591986 -1.066471 0.690699 4 6 0 -0.624195 0.472709 -0.204468 5 1 0 -0.598445 1.086645 -1.086588 6 1 0 -0.609706 1.099966 0.666444 7 6 0 1.916180 0.363458 -0.203353 8 1 0 1.920481 1.323636 -0.683642 9 6 0 -1.912903 -0.363041 -0.202680 10 1 0 -1.907381 -1.329502 -0.664934 11 6 0 -3.038336 0.097140 0.365641 12 1 0 -3.086078 1.099588 0.739355 13 1 0 -3.898349 -0.535521 0.450368 14 6 0 3.042952 -0.117222 0.385194 15 1 0 3.924817 -0.312999 -0.193629 16 1 0 3.062410 -0.307579 1.440819 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3611101 1.2952419 1.2750908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5505456128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.598424417 A.U. after 13 cycles Convg = 0.9545D-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 -0.020420345 0.005672947 -0.054994027 2 1 -0.000696878 -0.005439592 0.006966231 3 1 0.009293369 -0.000532956 0.001516460 4 6 0.018614199 0.011300925 0.021606509 5 1 -0.008234236 -0.001381919 0.001620024 6 1 -0.001916878 0.000626171 -0.005941974 7 6 0.024964100 -0.008051141 -0.000226490 8 1 -0.011301613 -0.005919400 0.041893027 9 6 -0.012901249 0.024810251 -0.032508470 10 1 0.003348969 -0.004423394 0.000996041 11 6 0.005107857 -0.029217757 0.024554435 12 1 0.004208225 0.002243320 -0.004973797 13 1 -0.004585415 0.005412146 -0.000371625 14 6 -0.012936100 0.016127183 0.002585250 15 1 -0.026344791 -0.018291692 -0.030876115 16 1 0.033800786 0.007064908 0.028154522 ------------------------------------------------------------------- Cartesian Forces: Max 0.054994027 RMS 0.017767036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038989184 RMS 0.011095671 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= 9.79D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.05894370 RMS(Int)= 0.00400241 Iteration 2 RMS(Cart)= 0.00434034 RMS(Int)= 0.00020755 Iteration 3 RMS(Cart)= 0.00002517 RMS(Int)= 0.00020623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.00701 0.01099 0.00000 0.01099 2.04077 R2 2.03161 0.00820 0.01358 0.00000 0.01358 2.04519 R3 2.92025 0.00441 0.01424 0.00000 0.01424 2.93449 R4 2.89937 -0.00920 -0.01529 0.00000 -0.01529 2.88407 R5 2.03154 0.00828 0.01348 0.00000 0.01348 2.04501 R6 2.02840 0.00598 0.00904 0.00000 0.00904 2.03744 R7 2.90259 -0.00724 -0.01073 0.00000 -0.01073 2.89186 R8 2.02883 0.00499 0.00965 0.00000 0.00965 2.03848 R9 2.56826 -0.00691 0.01033 0.00000 0.01033 2.57859 R10 2.02453 0.00268 0.00357 0.00000 0.00357 2.02809 R11 2.53629 -0.02852 -0.03489 0.00000 -0.03489 2.50140 R12 2.02372 0.00187 0.00243 0.00000 0.00243 2.02615 R13 2.02391 0.00157 0.00270 0.00000 0.00270 2.02661 R14 2.02743 0.00353 0.00767 0.00000 0.00767 2.03510 R15 2.02735 0.00380 0.00756 0.00000 0.00756 2.03491 A1 1.90801 0.00048 -0.00370 0.00000 -0.00415 1.90386 A2 1.91063 -0.00086 -0.00001 0.00000 0.00072 1.91135 A3 1.88525 -0.00969 -0.03590 0.00000 -0.03607 1.84917 A4 1.91002 -0.00267 -0.00087 0.00000 -0.00121 1.90881 A5 1.90680 -0.00269 -0.00543 0.00000 -0.00625 1.90054 A6 1.94275 0.01521 0.04542 0.00000 0.04530 1.98805 A7 1.90666 -0.00214 -0.00562 0.00000 -0.00569 1.90097 A8 1.90748 -0.00161 -0.00445 0.00000 -0.00444 1.90304 A9 1.92634 0.00715 0.02222 0.00000 0.02221 1.94855 A10 1.90892 0.00001 -0.00242 0.00000 -0.00250 1.90642 A11 1.90899 -0.00126 -0.00232 0.00000 -0.00235 1.90664 A12 1.90535 -0.00219 -0.00747 0.00000 -0.00748 1.89786 A13 2.07319 -0.01026 -0.02999 0.00000 -0.03000 2.04319 A14 2.10781 0.00805 0.01897 0.00000 0.01897 2.12678 A15 2.10218 0.00221 0.01101 0.00000 0.01100 2.11317 A16 2.07833 -0.00976 -0.02272 0.00000 -0.02272 2.05561 A17 2.11469 0.01253 0.02870 0.00000 0.02870 2.14339 A18 2.09017 -0.00277 -0.00598 0.00000 -0.00598 2.08418 A19 2.10146 0.00236 0.00438 0.00000 0.00438 2.10584 A20 2.09936 0.00357 0.00983 0.00000 0.00983 2.10919 A21 2.08237 -0.00593 -0.01421 0.00000 -0.01421 2.06816 A22 2.10875 0.00475 0.01470 0.00000 0.01470 2.12345 A23 2.09891 0.00311 0.00918 0.00000 0.00918 2.10809 A24 2.07553 -0.00786 -0.02388 0.00000 -0.02388 2.05164 D1 -1.04940 -0.00094 -0.00312 0.00000 -0.00324 -1.05264 D2 -3.13738 0.00129 0.00595 0.00000 0.00581 -3.13158 D3 1.05019 0.00059 0.00423 0.00000 0.00408 1.05427 D4 -3.14021 0.00063 0.00195 0.00000 0.00213 -3.13808 D5 1.05499 0.00286 0.01102 0.00000 0.01118 1.06617 D6 -1.04063 0.00216 0.00929 0.00000 0.00946 -1.03117 D7 1.03355 -0.00403 -0.01930 0.00000 -0.01932 1.01423 D8 -1.05443 -0.00179 -0.01023 0.00000 -0.01027 -1.06471 D9 3.13314 -0.00250 -0.01196 0.00000 -0.01200 3.12114 D10 1.58164 0.00303 0.01533 0.00000 0.01468 1.59632 D11 -1.56427 0.00225 0.00923 0.00000 0.00868 -1.55559 D12 -2.62768 -0.00351 -0.01370 0.00000 -0.01354 -2.64122 D13 0.50960 -0.00429 -0.01980 0.00000 -0.01955 0.49005 D14 -0.51637 0.00112 0.01023 0.00000 0.01057 -0.50580 D15 2.62091 0.00034 0.00413 0.00000 0.00457 2.62548 D16 -0.52769 -0.00086 -0.00578 0.00000 -0.00582 -0.53351 D17 2.61415 -0.00074 -0.00544 0.00000 -0.00548 2.60867 D18 1.57050 0.00015 -0.00042 0.00000 -0.00041 1.57009 D19 -1.57085 0.00027 -0.00007 0.00000 -0.00007 -1.57092 D20 -2.62459 -0.00191 -0.00933 0.00000 -0.00930 -2.63389 D21 0.51725 -0.00179 -0.00898 0.00000 -0.00895 0.50830 D22 2.05398 0.03867 0.20581 0.00000 0.20588 2.25986 D23 -1.08702 0.03899 0.20665 0.00000 0.20672 -0.88031 D24 -1.09200 0.03784 0.19961 0.00000 0.19954 -0.89246 D25 2.05018 0.03816 0.20045 0.00000 0.20038 2.25056 D26 0.11179 -0.00461 -0.02363 0.00000 -0.02364 0.08815 D27 -3.02929 -0.00451 -0.02290 0.00000 -0.02291 -3.05220 D28 -3.02956 -0.00449 -0.02329 0.00000 -0.02328 -3.05284 D29 0.11255 -0.00439 -0.02256 0.00000 -0.02255 0.09000 Item Value Threshold Converged? Maximum Force 0.038989 0.000450 NO RMS Force 0.011096 0.000300 NO Maximum Displacement 0.240193 0.001800 NO RMS Displacement 0.059658 0.001200 NO Predicted change in Energy=-3.166321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011476 -0.003162 -0.053951 2 1 0 0.026892 -0.027755 1.025014 3 1 0 0.997996 -0.008706 -0.444126 4 6 0 -0.735771 1.289736 -0.517854 5 1 0 -1.742555 1.289509 -0.121013 6 1 0 -0.778697 1.301535 -1.595100 7 6 0 -0.712322 -1.290843 -0.478141 8 1 0 -1.783616 -1.250129 -0.597705 9 6 0 -0.006037 2.547524 -0.041098 10 1 0 0.535117 2.491445 0.884002 11 6 0 -0.019179 3.684562 -0.718676 12 1 0 -0.618250 3.787744 -1.601887 13 1 0 0.568834 4.522325 -0.398496 14 6 0 -0.021052 -2.444217 -0.710128 15 1 0 -0.309394 -3.377199 -0.256057 16 1 0 0.838995 -2.450457 -1.358076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079927 0.000000 3 H 1.082266 1.761187 0.000000 4 C 1.552867 2.167459 2.167333 0.000000 5 H 2.161511 2.485860 3.049653 1.082173 0.000000 6 H 2.160093 3.046471 2.489600 1.078166 1.761279 7 C 1.526186 2.097928 2.137807 2.580991 2.801274 8 H 2.234071 2.721278 3.049932 2.748685 2.584314 9 C 2.550724 2.787425 2.775756 1.530306 2.145807 10 H 2.720586 2.573820 2.868613 2.241531 2.764507 11 C 3.747163 4.101691 3.840605 2.507792 3.010566 12 H 4.139475 4.677056 4.285522 2.725616 3.114199 13 H 4.575533 4.798261 4.551538 3.487961 3.983795 14 C 2.527727 2.975282 2.653475 3.806599 4.153472 15 H 3.393188 3.601806 3.618202 4.693679 4.883682 16 H 2.900568 3.494011 2.612036 4.144262 4.709785 6 7 8 9 10 6 H 0.000000 7 C 2.823549 0.000000 8 H 2.918158 1.078715 0.000000 9 C 2.136449 3.927201 4.229866 0.000000 10 H 3.047613 4.209185 4.644497 1.073221 0.000000 11 C 2.650246 5.029210 5.242046 1.323684 2.073487 12 H 2.491391 5.202279 5.267507 2.085429 3.031550 13 H 3.690690 5.953203 6.236580 2.087594 2.402168 14 C 3.922736 1.364530 2.131928 5.036398 5.216449 15 H 4.889155 2.136482 2.610457 5.936378 6.037708 16 H 4.092744 2.127340 2.982791 5.237206 5.435224 11 12 13 14 15 11 C 0.000000 12 H 1.072192 0.000000 13 H 1.072437 1.843076 0.000000 14 C 6.128785 6.323703 6.998413 0.000000 15 H 7.082846 7.296785 7.949469 1.076930 0.000000 16 H 6.227661 6.410785 7.043683 1.076827 1.841764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620470 -0.400850 -0.219697 2 1 0 0.628535 -0.936285 -1.157506 3 1 0 0.601182 -1.113576 0.594521 4 6 0 -0.643309 0.498565 -0.146815 5 1 0 -0.618429 1.205626 -0.965682 6 1 0 -0.638475 1.036812 0.787373 7 6 0 1.934568 0.373535 -0.167582 8 1 0 1.927822 1.378682 -0.559064 9 6 0 -1.929149 -0.326778 -0.232037 10 1 0 -1.902557 -1.236934 -0.800116 11 6 0 -3.055516 0.037085 0.360449 12 1 0 -3.128039 0.980638 0.864475 13 1 0 -3.915070 -0.604126 0.348691 14 6 0 3.069799 -0.169102 0.360375 15 1 0 4.004480 -0.155592 -0.174386 16 1 0 3.059375 -0.629970 1.333539 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8507695 1.2762183 1.2563508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0608038883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.630021882 A.U. after 14 cycles Convg = 0.7445D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008594322 0.005034528 -0.038753710 2 1 0.001107008 -0.000676576 0.003472923 3 1 0.004569231 0.000713571 0.003464826 4 6 0.010201267 0.003333774 0.012905455 5 1 -0.003669150 -0.001077084 -0.000253548 6 1 -0.002959758 -0.000099089 -0.003065747 7 6 0.022519951 -0.020468819 -0.009384699 8 1 -0.004471193 -0.008097415 0.034773016 9 6 -0.006373200 0.004782956 -0.012572582 10 1 0.002509217 -0.003546826 0.000729755 11 6 0.002521947 -0.011159855 0.009245254 12 1 0.003722286 0.002249846 -0.004085772 13 1 -0.004265809 0.003586510 -0.000079602 14 6 -0.019115865 0.027927923 0.004375870 15 1 -0.018905318 -0.007287297 -0.029046733 16 1 0.021203709 0.004783854 0.028275294 ------------------------------------------------------------------- Cartesian Forces: Max 0.038753710 RMS 0.013296664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031223322 RMS 0.008734344 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.05853660 RMS(Int)= 0.00398961 Iteration 2 RMS(Cart)= 0.00433705 RMS(Int)= 0.00024210 Iteration 3 RMS(Cart)= 0.00002534 RMS(Int)= 0.00024095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04077 0.00352 0.01099 0.00000 0.01099 2.05176 R2 2.04519 0.00301 0.01358 0.00000 0.01358 2.05877 R3 2.93449 -0.00324 0.01424 0.00000 0.01424 2.94874 R4 2.88407 -0.00597 -0.01529 0.00000 -0.01529 2.86878 R5 2.04501 0.00332 0.01348 0.00000 0.01348 2.05849 R6 2.03744 0.00318 0.00904 0.00000 0.00904 2.04648 R7 2.89186 -0.00637 -0.01073 0.00000 -0.01073 2.88113 R8 2.03848 0.00028 0.00965 0.00000 0.00965 2.04812 R9 2.57859 -0.03062 0.01033 0.00000 0.01033 2.58892 R10 2.02809 0.00208 0.00357 0.00000 0.00357 2.03166 R11 2.50140 -0.00719 -0.03489 0.00000 -0.03489 2.46651 R12 2.02615 0.00150 0.00243 0.00000 0.00243 2.02858 R13 2.02661 0.00044 0.00270 0.00000 0.00270 2.02931 R14 2.03510 -0.00087 0.00767 0.00000 0.00767 2.04277 R15 2.03491 -0.00011 0.00756 0.00000 0.00756 2.04247 A1 1.90386 -0.00160 -0.00415 0.00000 -0.00468 1.89918 A2 1.91135 0.00021 0.00072 0.00000 0.00156 1.91291 A3 1.84917 -0.00169 -0.03607 0.00000 -0.03624 1.81293 A4 1.90881 0.00012 -0.00121 0.00000 -0.00161 1.90720 A5 1.90054 0.00153 -0.00625 0.00000 -0.00721 1.89334 A6 1.98805 0.00126 0.04531 0.00000 0.04514 2.03320 A7 1.90097 -0.00002 -0.00569 0.00000 -0.00577 1.89519 A8 1.90304 0.00005 -0.00444 0.00000 -0.00443 1.89861 A9 1.94855 -0.00001 0.02221 0.00000 0.02220 1.97075 A10 1.90642 -0.00129 -0.00250 0.00000 -0.00259 1.90382 A11 1.90664 0.00052 -0.00235 0.00000 -0.00239 1.90424 A12 1.89786 0.00071 -0.00748 0.00000 -0.00749 1.89037 A13 2.04319 -0.00335 -0.03000 0.00000 -0.03001 2.01318 A14 2.12678 0.00389 0.01897 0.00000 0.01896 2.14573 A15 2.11317 -0.00054 0.01100 0.00000 0.01098 2.12416 A16 2.05561 -0.00601 -0.02272 0.00000 -0.02272 2.03289 A17 2.14339 0.00638 0.02870 0.00000 0.02870 2.17209 A18 2.08418 -0.00037 -0.00598 0.00000 -0.00598 2.07820 A19 2.10584 0.00275 0.00438 0.00000 0.00438 2.11022 A20 2.10919 0.00210 0.00983 0.00000 0.00983 2.11902 A21 2.06816 -0.00484 -0.01421 0.00000 -0.01421 2.05395 A22 2.12345 0.00162 0.01470 0.00000 0.01470 2.13816 A23 2.10809 0.00150 0.00918 0.00000 0.00918 2.11727 A24 2.05164 -0.00311 -0.02388 0.00000 -0.02388 2.02776 D1 -1.05264 -0.00107 -0.00324 0.00000 -0.00339 -1.05603 D2 -3.13158 0.00046 0.00581 0.00000 0.00563 -3.12595 D3 1.05427 -0.00045 0.00408 0.00000 0.00391 1.05818 D4 -3.13808 0.00069 0.00213 0.00000 0.00236 -3.13572 D5 1.06617 0.00222 0.01118 0.00000 0.01137 1.07754 D6 -1.03117 0.00131 0.00946 0.00000 0.00965 -1.02152 D7 1.01423 -0.00226 -0.01932 0.00000 -0.01934 0.99490 D8 -1.06471 -0.00072 -0.01027 0.00000 -0.01032 -1.07503 D9 3.12114 -0.00163 -0.01200 0.00000 -0.01204 3.10910 D10 1.59632 0.00016 0.01468 0.00000 0.01391 1.61023 D11 -1.55559 -0.00004 0.00868 0.00000 0.00802 -1.54757 D12 -2.64122 -0.00185 -0.01354 0.00000 -0.01333 -2.65455 D13 0.49005 -0.00205 -0.01955 0.00000 -0.01922 0.47083 D14 -0.50580 0.00031 0.01057 0.00000 0.01096 -0.49483 D15 2.62548 0.00010 0.00457 0.00000 0.00507 2.63055 D16 -0.53351 -0.00082 -0.00582 0.00000 -0.00587 -0.53938 D17 2.60867 -0.00062 -0.00548 0.00000 -0.00552 2.60315 D18 1.57009 -0.00051 -0.00041 0.00000 -0.00040 1.56969 D19 -1.57092 -0.00031 -0.00007 0.00000 -0.00006 -1.57097 D20 -2.63389 -0.00135 -0.00930 0.00000 -0.00926 -2.64315 D21 0.50830 -0.00115 -0.00895 0.00000 -0.00892 0.49938 D22 2.25986 0.03071 0.20589 0.00000 0.20596 2.46582 D23 -0.88031 0.03122 0.20672 0.00000 0.20680 -0.67351 D24 -0.89246 0.03048 0.19954 0.00000 0.19947 -0.69299 D25 2.25056 0.03100 0.20038 0.00000 0.20030 2.45087 D26 0.08815 -0.00393 -0.02364 0.00000 -0.02364 0.06451 D27 -3.05220 -0.00391 -0.02291 0.00000 -0.02291 -3.07510 D28 -3.05284 -0.00373 -0.02328 0.00000 -0.02328 -3.07613 D29 0.09000 -0.00371 -0.02255 0.00000 -0.02255 0.06744 Item Value Threshold Converged? Maximum Force 0.031223 0.000450 NO RMS Force 0.008734 0.000300 NO Maximum Displacement 0.267460 0.001800 NO RMS Displacement 0.059272 0.001200 NO Predicted change in Energy=-2.174148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020603 -0.005259 -0.084854 2 1 0 0.041653 -0.045102 0.998369 3 1 0 0.988510 -0.014227 -0.495361 4 6 0 -0.741949 1.308271 -0.519781 5 1 0 -1.746618 1.308392 -0.098802 6 1 0 -0.810893 1.326828 -1.600374 7 6 0 -0.703644 -1.308539 -0.458381 8 1 0 -1.782967 -1.258897 -0.543606 9 6 0 -0.010118 2.566026 -0.064847 10 1 0 0.543754 2.492530 0.853674 11 6 0 -0.018641 3.699869 -0.711323 12 1 0 -0.609478 3.824074 -1.598924 13 1 0 0.563433 4.538510 -0.378072 14 6 0 -0.015463 -2.469538 -0.693700 15 1 0 -0.377971 -3.435376 -0.370770 16 1 0 0.930480 -2.465651 -1.216542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085742 0.000000 3 H 1.089452 1.768820 0.000000 4 C 1.560405 2.179549 2.178092 0.000000 5 H 2.169101 2.496727 3.063904 1.089304 0.000000 6 H 2.166983 3.059819 2.501466 1.082949 1.769361 7 C 1.518093 2.067331 2.130727 2.617811 2.839968 8 H 2.210880 2.679593 3.038522 2.770313 2.605790 9 C 2.571384 2.819770 2.800055 1.524628 2.144348 10 H 2.727321 2.590872 2.881238 2.223034 2.748672 11 C 3.757717 4.117219 3.854283 2.505914 3.013345 12 H 4.159684 4.705362 4.301624 2.740686 3.141991 13 H 4.590524 4.814182 4.574042 3.486911 3.980953 14 C 2.538384 2.957067 2.660048 3.850957 4.198042 15 H 3.460515 3.680296 3.686062 4.759923 4.944744 16 H 2.870332 3.399250 2.555964 4.186285 4.760210 6 7 8 9 10 6 H 0.000000 7 C 2.874162 0.000000 8 H 2.957644 1.083820 0.000000 9 C 2.129483 3.955768 4.242905 0.000000 10 H 3.035833 4.210180 4.630251 1.075107 0.000000 11 C 2.655071 5.061359 5.265960 1.305222 2.055036 12 H 2.505356 5.258652 5.322345 2.072513 3.019634 13 H 3.701040 5.983303 6.256430 2.077923 2.388226 14 C 3.983361 1.369996 2.147615 5.074681 5.227734 15 H 4.937401 2.153410 2.596333 6.020443 6.122818 16 H 4.190776 2.141047 3.044978 5.246799 5.386920 11 12 13 14 15 11 C 0.000000 12 H 1.073476 0.000000 13 H 1.073865 1.837558 0.000000 14 C 6.169433 6.386066 7.038997 0.000000 15 H 7.152399 7.366245 8.029268 1.080990 0.000000 16 H 6.258571 6.486781 7.063713 1.080827 1.835141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625542 -0.356607 -0.232586 2 1 0 0.651449 -0.821581 -1.213384 3 1 0 0.610639 -1.138008 0.526425 4 6 0 -0.662143 0.514712 -0.100177 5 1 0 -0.638640 1.287800 -0.867227 6 1 0 -0.666613 0.984251 0.875678 7 6 0 1.951689 0.376729 -0.142270 8 1 0 1.933484 1.410260 -0.468073 9 6 0 -1.945077 -0.295734 -0.247652 10 1 0 -1.897557 -1.155506 -0.891383 11 6 0 -3.070898 -0.011050 0.348240 12 1 0 -3.168407 0.872922 0.949435 13 1 0 -3.929320 -0.649845 0.257473 14 6 0 3.095375 -0.207966 0.334177 15 1 0 4.067371 -0.022467 -0.100970 16 1 0 3.070667 -0.888331 1.173629 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3190912 1.2591951 1.2384509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6207078917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.651734564 A.U. after 12 cycles Convg = 0.7007D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004445315 0.004858894 -0.022921212 2 1 0.002789734 0.004387448 0.000461363 3 1 0.000062518 0.001997411 0.005404267 4 6 0.001241417 -0.004006121 0.004582923 5 1 0.000644135 -0.000756590 -0.002227428 6 1 -0.003822917 -0.000873935 -0.000222102 7 6 0.017847851 -0.031081915 -0.018064987 8 1 0.001430625 -0.010428254 0.027145747 9 6 0.000369205 -0.017738755 0.007871937 10 1 0.001679590 -0.002628956 0.000614739 11 6 0.000010927 0.009725635 -0.006624213 12 1 0.003162954 0.002226275 -0.003218775 13 1 -0.003888497 0.001787086 0.000117687 14 6 -0.023388508 0.036810938 0.005858642 15 1 -0.012238737 0.002129620 -0.023991988 16 1 0.009654388 0.003591221 0.025213400 ------------------------------------------------------------------- Cartesian Forces: Max 0.036810938 RMS 0.012183468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050306345 RMS 0.009077898 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.592 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.05812917 RMS(Int)= 0.00397646 Iteration 2 RMS(Cart)= 0.00433499 RMS(Int)= 0.00024144 Iteration 3 RMS(Cart)= 0.00002553 RMS(Int)= 0.00024028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05176 0.00046 0.01099 0.00000 0.01099 2.06275 R2 2.05877 -0.00199 0.01358 0.00000 0.01358 2.07235 R3 2.94874 -0.01030 0.01424 0.00000 0.01424 2.96298 R4 2.86878 -0.00184 -0.01529 0.00000 -0.01529 2.85349 R5 2.05849 -0.00145 0.01348 0.00000 0.01348 2.07196 R6 2.04648 0.00045 0.00904 0.00000 0.00904 2.05552 R7 2.88113 -0.00520 -0.01073 0.00000 -0.01073 2.87040 R8 2.04812 -0.00404 0.00965 0.00000 0.00965 2.05777 R9 2.58892 -0.05031 0.01033 0.00000 0.01033 2.59925 R10 2.03166 0.00157 0.00357 0.00000 0.00357 2.03522 R11 2.46651 0.01676 -0.03489 0.00000 -0.03489 2.43162 R12 2.02858 0.00118 0.00243 0.00000 0.00243 2.03100 R13 2.02931 -0.00068 0.00270 0.00000 0.00270 2.03201 R14 2.04277 -0.00497 0.00767 0.00000 0.00767 2.05045 R15 2.04247 -0.00373 0.00756 0.00000 0.00756 2.05003 A1 1.89918 -0.00333 -0.00468 0.00000 -0.00520 1.89398 A2 1.91291 0.00035 0.00156 0.00000 0.00240 1.91531 A3 1.81293 0.00648 -0.03624 0.00000 -0.03638 1.77655 A4 1.90720 0.00282 -0.00161 0.00000 -0.00201 1.90519 A5 1.89334 0.00591 -0.00721 0.00000 -0.00814 1.88520 A6 2.03320 -0.01193 0.04514 0.00000 0.04495 2.07815 A7 1.89519 0.00211 -0.00577 0.00000 -0.00586 1.88934 A8 1.89861 0.00158 -0.00443 0.00000 -0.00442 1.89419 A9 1.97075 -0.00694 0.02220 0.00000 0.02219 1.99293 A10 1.90382 -0.00250 -0.00259 0.00000 -0.00269 1.90114 A11 1.90424 0.00221 -0.00239 0.00000 -0.00243 1.90181 A12 1.89037 0.00357 -0.00749 0.00000 -0.00750 1.88287 A13 2.01318 0.00336 -0.03001 0.00000 -0.03002 1.98316 A14 2.14573 0.00002 0.01896 0.00000 0.01895 2.16468 A15 2.12416 -0.00337 0.01098 0.00000 0.01097 2.13513 A16 2.03289 -0.00227 -0.02272 0.00000 -0.02272 2.01017 A17 2.17209 0.00027 0.02870 0.00000 0.02870 2.20080 A18 2.07820 0.00200 -0.00598 0.00000 -0.00598 2.07222 A19 2.11022 0.00309 0.00438 0.00000 0.00438 2.11460 A20 2.11902 0.00068 0.00983 0.00000 0.00983 2.12884 A21 2.05395 -0.00377 -0.01421 0.00000 -0.01421 2.03973 A22 2.13816 -0.00141 0.01470 0.00000 0.01470 2.15286 A23 2.11727 0.00001 0.00918 0.00000 0.00918 2.12645 A24 2.02776 0.00140 -0.02389 0.00000 -0.02389 2.00387 D1 -1.05603 -0.00134 -0.00339 0.00000 -0.00354 -1.05956 D2 -3.12595 -0.00044 0.00563 0.00000 0.00545 -3.12050 D3 1.05818 -0.00158 0.00391 0.00000 0.00373 1.06191 D4 -3.13572 0.00082 0.00236 0.00000 0.00258 -3.13314 D5 1.07754 0.00172 0.01137 0.00000 0.01157 1.08911 D6 -1.02152 0.00058 0.00965 0.00000 0.00985 -1.01167 D7 0.99490 -0.00055 -0.01934 0.00000 -0.01935 0.97554 D8 -1.07503 0.00035 -0.01032 0.00000 -0.01037 -1.08539 D9 3.10910 -0.00079 -0.01204 0.00000 -0.01209 3.09701 D10 1.61023 -0.00231 0.01391 0.00000 0.01314 1.62337 D11 -1.54757 -0.00190 0.00802 0.00000 0.00735 -1.54023 D12 -2.65455 -0.00037 -0.01333 0.00000 -0.01309 -2.66764 D13 0.47083 0.00004 -0.01922 0.00000 -0.01888 0.45195 D14 -0.49483 -0.00050 0.01096 0.00000 0.01134 -0.48349 D15 2.63055 -0.00009 0.00507 0.00000 0.00555 2.63610 D16 -0.53938 -0.00081 -0.00587 0.00000 -0.00591 -0.54528 D17 2.60315 -0.00052 -0.00552 0.00000 -0.00557 2.59758 D18 1.56969 -0.00114 -0.00040 0.00000 -0.00039 1.56930 D19 -1.57097 -0.00085 -0.00006 0.00000 -0.00005 -1.57102 D20 -2.64315 -0.00084 -0.00926 0.00000 -0.00923 -2.65237 D21 0.49938 -0.00056 -0.00892 0.00000 -0.00888 0.49049 D22 2.46582 0.02259 0.20597 0.00000 0.20604 2.67186 D23 -0.67351 0.02328 0.20680 0.00000 0.20688 -0.46663 D24 -0.69299 0.02309 0.19947 0.00000 0.19940 -0.49359 D25 2.45087 0.02378 0.20031 0.00000 0.20024 2.65110 D26 0.06451 -0.00322 -0.02364 0.00000 -0.02364 0.04087 D27 -3.07510 -0.00328 -0.02291 0.00000 -0.02291 -3.09801 D28 -3.07613 -0.00293 -0.02328 0.00000 -0.02328 -3.09941 D29 0.06744 -0.00299 -0.02255 0.00000 -0.02255 0.04489 Item Value Threshold Converged? Maximum Force 0.050306 0.000450 NO RMS Force 0.009078 0.000300 NO Maximum Displacement 0.287903 0.001800 NO RMS Displacement 0.058886 0.001200 NO Predicted change in Energy=-1.180977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031492 -0.007512 -0.115022 2 1 0 0.055568 -0.063218 0.971632 3 1 0 0.976708 -0.020032 -0.546286 4 6 0 -0.748379 1.326496 -0.521149 5 1 0 -1.750232 1.327333 -0.075661 6 1 0 -0.843901 1.351668 -1.604387 7 6 0 -0.694494 -1.324842 -0.439324 8 1 0 -1.780621 -1.265873 -0.490398 9 6 0 -0.014603 2.584052 -0.088328 10 1 0 0.552008 2.493115 0.823044 11 6 0 -0.017786 3.713658 -0.704550 12 1 0 -0.600290 3.859175 -1.595966 13 1 0 0.559069 4.552605 -0.358630 14 6 0 -0.009156 -2.493312 -0.677828 15 1 0 -0.427452 -3.477888 -0.496249 16 1 0 1.004536 -2.493511 -1.064191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091558 0.000000 3 H 1.096638 1.776074 0.000000 4 C 1.567942 2.192266 2.188537 0.000000 5 H 2.176563 2.508260 3.077838 1.096435 0.000000 6 H 2.173841 3.073567 2.513117 1.087732 1.777366 7 C 1.510001 2.035948 2.122943 2.653148 2.877649 8 H 2.187197 2.637328 3.026237 2.790492 2.626337 9 C 2.591756 2.852451 2.823770 1.518950 2.142875 10 H 2.733784 2.608327 2.893327 2.204282 2.732586 11 C 3.767604 4.132767 3.867106 2.503187 3.015198 12 H 4.179473 4.733696 4.317059 2.755290 3.169214 13 H 4.604647 4.830004 4.595503 3.484769 3.976849 14 C 2.548813 2.937731 2.665773 3.893832 4.241612 15 H 3.513634 3.748060 3.732417 4.815155 5.001678 16 H 2.855603 3.309296 2.527271 4.237931 4.812981 6 7 8 9 10 6 H 0.000000 7 C 2.922909 0.000000 8 H 2.994985 1.088925 0.000000 9 C 2.122484 3.983077 4.254692 0.000000 10 H 3.023885 4.210004 4.614789 1.076994 0.000000 11 C 2.659168 5.090655 5.286699 1.286759 2.036648 12 H 2.519328 5.312319 5.374159 2.059597 3.007577 13 H 3.710288 6.010185 6.272655 2.068179 2.374427 14 C 4.042175 1.375461 2.163290 5.111473 5.237554 15 H 4.972525 2.170290 2.593089 6.089660 6.192959 16 H 4.300457 2.154751 3.097327 5.269971 5.350969 11 12 13 14 15 11 C 0.000000 12 H 1.074760 0.000000 13 H 1.075292 1.831928 0.000000 14 C 6.207034 6.445658 7.075996 0.000000 15 H 7.206216 7.421034 8.092032 1.085049 0.000000 16 H 6.301066 6.573802 7.095351 1.084827 1.828153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630611 -0.320198 0.230088 2 1 0 -0.674818 -0.745154 1.234556 3 1 0 -0.620427 -1.142226 -0.495709 4 6 0 0.680716 0.524256 0.069587 5 1 0 0.659139 1.335478 0.806895 6 1 0 0.694207 0.955334 -0.928988 7 6 0 -1.967520 0.374605 0.129954 8 1 0 -1.937394 1.423142 0.422220 9 6 0 1.960642 -0.273397 0.250546 10 1 0 1.892267 -1.099518 0.938127 11 6 0 3.084520 -0.046084 -0.333385 12 1 0 3.207207 0.790363 -0.997023 13 1 0 3.941157 -0.679043 -0.185775 14 6 0 -3.119655 -0.233190 -0.311705 15 1 0 -4.113255 0.079839 -0.008218 16 1 0 -3.096631 -1.074174 -0.996588 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7561436 1.2437610 1.2216686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.2265977908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.663553006 A.U. after 14 cycles Convg = 0.3917D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018675064 0.005260985 -0.007834612 2 1 0.004366205 0.009702860 -0.002045799 3 1 -0.004245900 0.003303900 0.007350989 4 6 -0.008235723 -0.010739269 -0.003291185 5 1 0.004706621 -0.000421334 -0.004296328 6 1 -0.004508822 -0.001707777 0.002576780 7 6 0.011202316 -0.040096442 -0.026198411 8 1 0.006317637 -0.012927575 0.019160190 9 6 0.007251333 -0.043003362 0.028775825 10 1 0.000868416 -0.001673475 0.000656632 11 6 -0.002350728 0.033675165 -0.023034801 12 1 0.002530489 0.002176733 -0.002377026 13 1 -0.003459879 0.000022767 0.000225013 14 6 -0.025973804 0.043095506 0.007182129 15 1 -0.007078266 0.009570487 -0.016398088 16 1 -0.000064958 0.003760831 0.019548693 ------------------------------------------------------------------- Cartesian Forces: Max 0.043095506 RMS 0.015625686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066227811 RMS 0.011790488 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 Eigenvalues --- 0.00237 0.00237 0.00237 0.01252 0.01310 Eigenvalues --- 0.02679 0.02681 0.02681 0.03148 0.03500 Eigenvalues --- 0.03876 0.05082 0.05318 0.09393 0.10453 Eigenvalues --- 0.12898 0.13433 0.15733 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16199 0.21523 0.22001 Eigenvalues --- 0.22084 0.22779 0.28345 0.28519 0.28777 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37323 Eigenvalues --- 0.53364 0.594661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.84055334D-02. Quartic linear search produced a step of 0.70108. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.08348984 RMS(Int)= 0.02629387 Iteration 2 RMS(Cart)= 0.03075571 RMS(Int)= 0.00148320 Iteration 3 RMS(Cart)= 0.00146177 RMS(Int)= 0.00046714 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00046713 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 -0.00218 0.00770 -0.00937 -0.00167 2.06108 R2 2.07235 -0.00683 0.00952 -0.02131 -0.01179 2.06055 R3 2.96298 -0.01678 0.00999 -0.05443 -0.04444 2.91854 R4 2.85349 0.00317 -0.01072 0.01633 0.00560 2.85909 R5 2.07196 -0.00605 0.00945 -0.01946 -0.01001 2.06195 R6 2.05552 -0.00221 0.00634 -0.00884 -0.00250 2.05301 R7 2.87040 -0.00374 -0.00752 -0.00624 -0.01376 2.85664 R8 2.05777 -0.00790 0.00676 -0.02196 -0.01520 2.04257 R9 2.59925 -0.06623 0.00724 -0.11096 -0.10372 2.49552 R10 2.03522 0.00115 0.00250 0.00121 0.00371 2.03894 R11 2.43162 0.04356 -0.02446 0.08737 0.06291 2.49453 R12 2.03100 0.00089 0.00170 0.00106 0.00277 2.03377 R13 2.03201 -0.00177 0.00189 -0.00518 -0.00329 2.02872 R14 2.05045 -0.00870 0.00538 -0.02303 -0.01765 2.03279 R15 2.05003 -0.00702 0.00530 -0.01915 -0.01385 2.03618 A1 1.89398 -0.00472 -0.00365 -0.01952 -0.02471 1.86927 A2 1.91531 -0.00039 0.00168 -0.01751 -0.01445 1.90086 A3 1.77655 0.01477 -0.02551 0.08902 0.06261 1.83915 A4 1.90519 0.00543 -0.00141 0.01043 0.00955 1.91474 A5 1.88520 0.01041 -0.00571 0.04825 0.04166 1.92686 A6 2.07815 -0.02435 0.03151 -0.10343 -0.07150 2.00664 A7 1.88934 0.00424 -0.00411 0.01459 0.01045 1.89979 A8 1.89419 0.00295 -0.00310 0.01196 0.00916 1.90336 A9 1.99293 -0.01362 0.01555 -0.05740 -0.04170 1.95123 A10 1.90114 -0.00364 -0.00188 -0.01580 -0.01789 1.88325 A11 1.90181 0.00380 -0.00171 0.01240 0.01059 1.91240 A12 1.88287 0.00639 -0.00526 0.03484 0.02964 1.91251 A13 1.98316 0.00989 -0.02105 0.05702 0.03593 2.01909 A14 2.16468 -0.00361 0.01328 -0.02059 -0.00736 2.15732 A15 2.13513 -0.00626 0.00769 -0.03600 -0.02836 2.10677 A16 2.01017 0.00147 -0.01593 0.01298 -0.00295 2.00722 A17 2.20080 -0.00580 0.02012 -0.03289 -0.01277 2.18802 A18 2.07222 0.00433 -0.00419 0.01990 0.01570 2.08792 A19 2.11460 0.00340 0.00307 0.01440 0.01747 2.13207 A20 2.12884 -0.00067 0.00689 -0.00704 -0.00015 2.12869 A21 2.03973 -0.00272 -0.00996 -0.00735 -0.01731 2.02242 A22 2.15286 -0.00425 0.01031 -0.02595 -0.01566 2.13720 A23 2.12645 -0.00139 0.00644 -0.01012 -0.00370 2.12275 A24 2.00387 0.00564 -0.01675 0.03604 0.01927 2.02315 D1 -1.05956 -0.00172 -0.00248 -0.02087 -0.02371 -1.08327 D2 -3.12050 -0.00138 0.00382 -0.01678 -0.01332 -3.13382 D3 1.06191 -0.00278 0.00262 -0.03238 -0.03014 1.03177 D4 -3.13314 0.00099 0.00181 0.00702 0.00907 -3.12408 D5 1.08911 0.00133 0.00811 0.01111 0.01945 1.10856 D6 -1.01167 -0.00006 0.00690 -0.00449 0.00264 -1.00903 D7 0.97554 0.00107 -0.01357 0.01327 -0.00016 0.97538 D8 -1.08539 0.00141 -0.00727 0.01736 0.01022 -1.07517 D9 3.09701 0.00001 -0.00847 0.00175 -0.00659 3.09042 D10 1.62337 -0.00436 0.00921 -0.05170 -0.04415 1.57922 D11 -1.54023 -0.00334 0.00515 -0.02992 -0.02614 -1.56636 D12 -2.66764 0.00091 -0.00918 -0.01537 -0.02362 -2.69127 D13 0.45195 0.00194 -0.01324 0.00641 -0.00561 0.44634 D14 -0.48349 -0.00129 0.00795 -0.03863 -0.03037 -0.51387 D15 2.63610 -0.00026 0.00389 -0.01685 -0.01236 2.62374 D16 -0.54528 -0.00081 -0.00414 -0.01604 -0.02030 -0.56559 D17 2.59758 -0.00044 -0.00390 -0.00922 -0.01327 2.58431 D18 1.56930 -0.00174 -0.00027 -0.02683 -0.02716 1.54214 D19 -1.57102 -0.00136 -0.00004 -0.02001 -0.02013 -1.59115 D20 -2.65237 -0.00039 -0.00647 -0.01926 -0.02550 -2.67788 D21 0.49049 -0.00001 -0.00623 -0.01244 -0.01848 0.47202 D22 2.67186 0.01445 0.14445 0.14346 0.28812 2.95998 D23 -0.46663 0.01529 0.14504 0.15527 0.30052 -0.16611 D24 -0.49359 0.01577 0.13980 0.16821 0.30779 -0.18580 D25 2.65110 0.01661 0.14038 0.18002 0.32019 2.97130 D26 0.04087 -0.00247 -0.01657 -0.02913 -0.04573 -0.00485 D27 -3.09801 -0.00262 -0.01606 -0.03144 -0.04752 3.13765 D28 -3.09941 -0.00209 -0.01632 -0.02209 -0.03839 -3.13779 D29 0.04489 -0.00223 -0.01581 -0.02439 -0.04018 0.00471 Item Value Threshold Converged? Maximum Force 0.066228 0.000450 NO RMS Force 0.011790 0.000300 NO Maximum Displacement 0.509488 0.001800 NO RMS Displacement 0.104833 0.001200 NO Predicted change in Energy=-2.483048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021207 0.002237 -0.099836 2 1 0 0.148009 -0.002428 0.983432 3 1 0 1.018985 0.015674 -0.539411 4 6 0 -0.745202 1.279256 -0.508599 5 1 0 -1.733828 1.259958 -0.047262 6 1 0 -0.879740 1.282382 -1.586640 7 6 0 -0.681803 -1.296909 -0.427041 8 1 0 -1.761905 -1.256399 -0.433468 9 6 0 -0.013447 2.532615 -0.085791 10 1 0 0.553990 2.443287 0.827549 11 6 0 -0.032388 3.683279 -0.732431 12 1 0 -0.587183 3.818675 -1.644642 13 1 0 0.506494 4.542258 -0.379910 14 6 0 -0.047574 -2.423430 -0.696518 15 1 0 -0.555203 -3.369289 -0.765858 16 1 0 1.019072 -2.449256 -0.846867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090674 0.000000 3 H 1.090398 1.754417 0.000000 4 C 1.544425 2.160254 2.170241 0.000000 5 H 2.159808 2.489429 3.060789 1.091139 0.000000 6 H 2.158950 3.051602 2.511254 1.086408 1.760583 7 C 1.512966 2.086553 2.151321 2.578235 2.790798 8 H 2.207932 2.688461 3.059860 2.732924 2.545976 9 C 2.530654 2.756039 2.758021 1.511668 2.140292 10 H 2.665075 2.484078 2.824554 2.197307 2.720234 11 C 3.735387 4.069541 3.820205 2.517445 3.039217 12 H 4.161942 4.695541 4.273656 2.786434 3.226988 13 H 4.574465 4.758296 4.558295 3.497211 3.987880 14 C 2.498924 2.953258 2.666732 3.772517 4.102722 15 H 3.484684 3.858792 3.739963 4.659534 4.830679 16 H 2.750202 3.177376 2.484031 4.138707 4.687866 6 7 8 9 10 6 H 0.000000 7 C 2.834888 0.000000 8 H 2.924625 1.080881 0.000000 9 C 2.136842 3.902359 4.187435 0.000000 10 H 3.038354 4.134035 4.543260 1.078960 0.000000 11 C 2.685513 5.031627 5.242234 1.320049 2.077247 12 H 2.553769 5.259345 5.348204 2.100747 3.050524 13 H 3.742276 5.959038 6.226791 2.096546 2.421960 14 C 3.901008 1.320573 2.090476 4.993650 5.135133 15 H 4.734665 2.103707 2.455793 5.965607 6.128238 16 H 4.251809 2.096934 3.054119 5.144354 5.192009 11 12 13 14 15 11 C 0.000000 12 H 1.076224 0.000000 13 H 1.073550 1.821880 0.000000 14 C 6.106833 6.336718 6.994858 0.000000 15 H 7.071998 7.241554 7.991791 1.075707 0.000000 16 H 6.223074 6.519468 7.025813 1.077499 1.825203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616248 -0.391020 0.199280 2 1 0 -0.608678 -0.923599 1.151053 3 1 0 -0.576502 -1.143050 -0.589287 4 6 0 0.634126 0.512142 0.121110 5 1 0 0.588963 1.247201 0.926240 6 1 0 0.624827 1.049812 -0.822875 7 6 0 -1.938289 0.343709 0.161221 8 1 0 -1.930049 1.344400 0.569696 9 6 0 1.912005 -0.287177 0.236242 10 1 0 1.846763 -1.163909 0.861733 11 6 0 3.056511 0.013393 -0.348815 12 1 0 3.168185 0.879429 -0.977916 13 1 0 3.933898 -0.592981 -0.226292 14 6 0 -3.047470 -0.172771 -0.335649 15 1 0 -4.008554 0.293515 -0.209002 16 1 0 -3.042658 -1.100475 -0.883688 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5285818 1.2880335 1.2634384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2528077589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686368580 A.U. after 12 cycles Convg = 0.4095D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005217299 -0.001461085 0.002750815 2 1 0.001156516 0.004818481 -0.001291294 3 1 -0.003611732 -0.000412240 0.001394308 4 6 -0.002579219 -0.003114493 -0.003968562 5 1 0.002385277 -0.000024998 -0.000923707 6 1 -0.001967693 0.000308461 0.001439474 7 6 -0.000008885 -0.000586346 -0.009982484 8 1 0.002819545 -0.003774712 0.008034224 9 6 0.001485242 0.004585741 0.000636437 10 1 -0.001029382 0.001620216 -0.000765273 11 6 0.000006684 -0.004478199 0.000602317 12 1 0.000796864 -0.001164692 0.000550592 13 1 -0.000280260 -0.000513565 0.000966320 14 6 -0.002189361 0.001674000 0.000595320 15 1 -0.001139935 0.003120268 -0.006287265 16 1 -0.001060960 -0.000596838 0.006248779 ------------------------------------------------------------------- Cartesian Forces: Max 0.009982484 RMS 0.003097953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007760145 RMS 0.002493606 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 5 6 Trust test= 9.19D-01 RLast= 6.51D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01264 0.01273 Eigenvalues --- 0.02681 0.02681 0.02683 0.03314 0.03984 Eigenvalues --- 0.04094 0.05233 0.05347 0.09048 0.09830 Eigenvalues --- 0.12673 0.13075 0.15723 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16295 0.21590 0.21871 Eigenvalues --- 0.22000 0.22786 0.28351 0.28525 0.28926 Eigenvalues --- 0.36458 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37309 Eigenvalues --- 0.52372 0.656651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.83519897D-03. Quartic linear search produced a step of 0.29510. Iteration 1 RMS(Cart)= 0.12249124 RMS(Int)= 0.00630246 Iteration 2 RMS(Cart)= 0.00888549 RMS(Int)= 0.00031351 Iteration 3 RMS(Cart)= 0.00003417 RMS(Int)= 0.00031223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06108 -0.00117 -0.00049 -0.00156 -0.00206 2.05902 R2 2.06055 -0.00387 -0.00348 -0.00808 -0.01156 2.04899 R3 2.91854 -0.00133 -0.01311 0.00827 -0.00485 2.91369 R4 2.85909 0.00118 0.00165 0.00262 0.00427 2.86336 R5 2.06195 -0.00255 -0.00295 -0.00404 -0.00699 2.05496 R6 2.05301 -0.00118 -0.00074 -0.00201 -0.00275 2.05026 R7 2.85664 0.00107 -0.00406 0.00708 0.00302 2.85966 R8 2.04257 -0.00301 -0.00449 -0.00465 -0.00914 2.03343 R9 2.49552 -0.00580 -0.03061 0.01525 -0.01536 2.48016 R10 2.03894 -0.00132 0.00110 -0.00482 -0.00372 2.03522 R11 2.49453 -0.00641 0.01856 -0.03382 -0.01526 2.47927 R12 2.03377 -0.00102 0.00082 -0.00378 -0.00296 2.03081 R13 2.02872 -0.00023 -0.00097 0.00044 -0.00053 2.02818 R14 2.03279 -0.00180 -0.00521 -0.00031 -0.00552 2.02727 R15 2.03618 -0.00191 -0.00409 -0.00166 -0.00575 2.03043 A1 1.86927 -0.00109 -0.00729 0.00954 0.00177 1.87104 A2 1.90086 -0.00069 -0.00427 0.00197 -0.00132 1.89953 A3 1.83915 0.00632 0.01847 0.05117 0.06963 1.90878 A4 1.91474 0.00215 0.00282 -0.01284 -0.01085 1.90389 A5 1.92686 0.00151 0.01229 -0.02453 -0.01366 1.91320 A6 2.00664 -0.00776 -0.02110 -0.02027 -0.04165 1.96499 A7 1.89979 0.00036 0.00308 -0.00294 0.00015 1.89994 A8 1.90336 0.00039 0.00270 0.00453 0.00726 1.91062 A9 1.95123 -0.00036 -0.01231 0.01459 0.00229 1.95352 A10 1.88325 -0.00066 -0.00528 -0.00622 -0.01153 1.87172 A11 1.91240 -0.00029 0.00313 -0.01021 -0.00710 1.90530 A12 1.91251 0.00054 0.00875 -0.00043 0.00828 1.92079 A13 2.01909 0.00008 0.01060 -0.01042 -0.00015 2.01894 A14 2.15732 0.00318 -0.00217 0.02322 0.02072 2.17804 A15 2.10677 -0.00326 -0.00837 -0.01265 -0.02133 2.08544 A16 2.00722 0.00231 -0.00087 0.01387 0.01299 2.02021 A17 2.18802 -0.00195 -0.00377 -0.00369 -0.00747 2.18055 A18 2.08792 -0.00036 0.00463 -0.01018 -0.00555 2.08237 A19 2.13207 -0.00057 0.00516 -0.00893 -0.00378 2.12830 A20 2.12869 -0.00066 -0.00005 -0.00373 -0.00378 2.12491 A21 2.02242 0.00123 -0.00511 0.01266 0.00755 2.02997 A22 2.13720 -0.00132 -0.00462 -0.00359 -0.00831 2.12889 A23 2.12275 0.00033 -0.00109 0.00519 0.00400 2.12674 A24 2.02315 0.00099 0.00569 -0.00123 0.00436 2.02750 D1 -1.08327 -0.00109 -0.00700 -0.01771 -0.02483 -1.10810 D2 -3.13382 -0.00072 -0.00393 -0.01114 -0.01518 3.13419 D3 1.03177 -0.00144 -0.00889 -0.02313 -0.03215 0.99962 D4 -3.12408 -0.00059 0.00268 -0.02305 -0.02011 3.13900 D5 1.10856 -0.00023 0.00574 -0.01649 -0.01046 1.09810 D6 -1.00903 -0.00094 0.00078 -0.02847 -0.02743 -1.03647 D7 0.97538 0.00154 -0.00005 0.03595 0.03575 1.01112 D8 -1.07517 0.00191 0.00302 0.04252 0.04540 -1.02978 D9 3.09042 0.00120 -0.00194 0.03053 0.02842 3.11884 D10 1.57922 -0.00248 -0.01303 -0.14463 -0.15850 1.42073 D11 -1.56636 -0.00178 -0.00771 -0.10371 -0.11195 -1.67831 D12 -2.69127 0.00039 -0.00697 -0.11753 -0.12456 -2.81582 D13 0.44634 0.00109 -0.00166 -0.07661 -0.07801 0.36833 D14 -0.51387 -0.00147 -0.00896 -0.17082 -0.17936 -0.69322 D15 2.62374 -0.00077 -0.00365 -0.12990 -0.13281 2.49092 D16 -0.56559 -0.00070 -0.00599 -0.12972 -0.13573 -0.70132 D17 2.58431 -0.00061 -0.00392 -0.12905 -0.13298 2.45132 D18 1.54214 -0.00067 -0.00801 -0.13082 -0.13885 1.40328 D19 -1.59115 -0.00058 -0.00594 -0.13015 -0.13610 -1.72726 D20 -2.67788 -0.00132 -0.00753 -0.14471 -0.15220 -2.83007 D21 0.47202 -0.00123 -0.00545 -0.14403 -0.14945 0.32257 D22 2.95998 0.00544 0.08502 0.05412 0.13937 3.09935 D23 -0.16611 0.00489 0.08868 0.02407 0.11298 -0.05313 D24 -0.18580 0.00618 0.09083 0.09702 0.18762 0.00182 D25 2.97130 0.00564 0.09449 0.06697 0.16123 3.13253 D26 -0.00485 -0.00062 -0.01349 -0.00077 -0.01426 -0.01911 D27 3.13765 -0.00055 -0.01402 0.00341 -0.01062 3.12703 D28 -3.13779 -0.00054 -0.01133 -0.00017 -0.01150 3.13390 D29 0.00471 -0.00047 -0.01186 0.00400 -0.00786 -0.00315 Item Value Threshold Converged? Maximum Force 0.007760 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.448832 0.001800 NO RMS Displacement 0.122375 0.001200 NO Predicted change in Energy=-4.003300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037843 0.010588 -0.020563 2 1 0 0.186803 0.048459 1.058128 3 1 0 1.019226 0.036016 -0.480894 4 6 0 -0.756413 1.257821 -0.457486 5 1 0 -1.740600 1.227275 0.003997 6 1 0 -0.904227 1.234317 -1.532066 7 6 0 -0.662148 -1.282616 -0.386004 8 1 0 -1.730339 -1.287354 -0.256319 9 6 0 -0.059718 2.540236 -0.057475 10 1 0 0.398287 2.539483 0.917275 11 6 0 0.007101 3.621398 -0.797679 12 1 0 -0.428755 3.666468 -1.778945 13 1 0 0.504614 4.509247 -0.456932 14 6 0 -0.055893 -2.373372 -0.792477 15 1 0 -0.593749 -3.277309 -1.003370 16 1 0 1.007453 -2.408742 -0.942484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089586 0.000000 3 H 1.084281 1.749763 0.000000 4 C 1.541861 2.156223 2.155516 0.000000 5 H 2.154945 2.493127 3.044808 1.087439 0.000000 6 H 2.160937 3.050526 2.498111 1.084953 1.749017 7 C 1.515226 2.139625 2.138881 2.543191 2.759477 8 H 2.206060 2.680970 3.059714 2.732566 2.528088 9 C 2.531798 2.741222 2.759442 1.513268 2.133778 10 H 2.721171 2.503951 2.933904 2.205891 2.670357 11 C 3.693617 4.030162 3.738946 2.507026 3.070662 12 H 4.083513 4.638738 4.118467 2.766802 3.293855 13 H 4.543812 4.721763 4.502799 3.487400 4.003097 14 C 2.507569 3.057597 2.656711 3.713289 4.054290 15 H 3.489281 3.989958 3.721933 4.570760 4.756189 16 H 2.764641 3.273187 2.487980 4.097576 4.654916 6 7 8 9 10 6 H 0.000000 7 C 2.776151 0.000000 8 H 2.944285 1.076045 0.000000 9 C 2.143137 3.883948 4.181023 0.000000 10 H 3.065823 4.175105 4.533547 1.076989 0.000000 11 C 2.658570 4.966561 5.235227 1.311975 2.065099 12 H 2.490458 5.146668 5.343487 2.089987 3.037054 13 H 3.723696 5.908642 6.215774 2.086874 2.404105 14 C 3.779164 1.312446 2.066561 4.968278 5.221655 15 H 4.553096 2.089166 2.410362 5.918085 6.205488 16 H 4.156201 2.089353 3.037077 5.139502 5.321158 11 12 13 14 15 11 C 0.000000 12 H 1.074656 0.000000 13 H 1.073268 1.824603 0.000000 14 C 5.995103 6.131216 6.913552 0.000000 15 H 6.927877 6.988903 7.882604 1.072784 0.000000 16 H 6.114267 6.298455 6.953214 1.074456 1.822624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603107 -0.450531 0.241737 2 1 0 -0.545865 -1.048433 1.150821 3 1 0 -0.550849 -1.136015 -0.596742 4 6 0 0.610784 0.498909 0.193120 5 1 0 0.553333 1.186239 1.033834 6 1 0 0.567993 1.094524 -0.712714 7 6 0 -1.923869 0.291450 0.210708 8 1 0 -1.962779 1.198470 0.788353 9 6 0 1.921114 -0.255391 0.256734 10 1 0 1.948760 -1.088521 0.938670 11 6 0 2.993941 0.042434 -0.437256 12 1 0 3.011241 0.860001 -1.134514 13 1 0 3.902478 -0.520973 -0.342187 14 6 0 -2.998956 -0.119301 -0.420154 15 1 0 -3.923193 0.423926 -0.380707 16 1 0 -3.000561 -1.014639 -1.014144 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9881828 1.3115374 1.3012170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0841137346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690196683 A.U. after 13 cycles Convg = 0.1952D-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 0.002348031 -0.002289757 -0.001196827 2 1 -0.001483790 -0.000311480 -0.001168383 3 1 0.000670320 -0.000321279 0.000557687 4 6 -0.001099426 0.001690760 -0.001068275 5 1 0.000047082 -0.000282631 0.000918522 6 1 -0.000084163 0.000490795 0.000373066 7 6 -0.001515696 0.004405361 0.005168152 8 1 -0.000794072 0.000191566 0.000762491 9 6 -0.000774352 -0.004262087 0.002723466 10 1 -0.001069879 -0.000401131 0.000691117 11 6 0.001238855 0.003883360 -0.003936104 12 1 0.000041183 0.000132391 -0.000068257 13 1 -0.000128010 0.000215575 -0.000054550 14 6 0.002746163 -0.002754385 -0.003918917 15 1 -0.000514590 -0.000109730 -0.000356033 16 1 0.000372342 -0.000277329 0.000572845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168152 RMS 0.001851222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005835590 RMS 0.001132542 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 6 7 Trust test= 9.56D-01 RLast= 5.82D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00207 0.00237 0.00237 0.01253 0.01310 Eigenvalues --- 0.02681 0.02682 0.02696 0.03693 0.04019 Eigenvalues --- 0.04163 0.05308 0.05332 0.09095 0.09470 Eigenvalues --- 0.12705 0.12900 0.15764 0.15985 0.15998 Eigenvalues --- 0.16000 0.16108 0.16293 0.21218 0.21700 Eigenvalues --- 0.22053 0.22706 0.28477 0.28531 0.29207 Eigenvalues --- 0.36385 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37293 0.37475 Eigenvalues --- 0.55810 0.658261000.000001000.000001000.00000 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=-2.00413933D-03. Quartic linear search produced a step of 0.19515. Iteration 1 RMS(Cart)= 0.15274178 RMS(Int)= 0.01150358 Iteration 2 RMS(Cart)= 0.01702307 RMS(Int)= 0.00016742 Iteration 3 RMS(Cart)= 0.00019326 RMS(Int)= 0.00011486 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00137 -0.00040 -0.00379 -0.00419 2.05483 R2 2.04899 0.00036 -0.00226 0.00162 -0.00064 2.04836 R3 2.91369 0.00225 -0.00095 0.00918 0.00823 2.92193 R4 2.86336 -0.00192 0.00083 -0.00753 -0.00670 2.85666 R5 2.05496 0.00036 -0.00136 0.00146 0.00009 2.05506 R6 2.05026 -0.00037 -0.00054 -0.00088 -0.00142 2.04885 R7 2.85966 -0.00086 0.00059 -0.00336 -0.00277 2.85690 R8 2.03343 0.00088 -0.00178 0.00306 0.00128 2.03471 R9 2.48016 0.00496 -0.00300 0.01136 0.00837 2.48853 R10 2.03522 0.00017 -0.00073 0.00063 -0.00009 2.03512 R11 2.47927 0.00584 -0.00298 0.01165 0.00868 2.48795 R12 2.03081 0.00005 -0.00058 0.00025 -0.00033 2.03048 R13 2.02818 0.00010 -0.00010 0.00036 0.00026 2.02844 R14 2.02727 0.00042 -0.00108 0.00160 0.00052 2.02779 R15 2.03043 0.00030 -0.00112 0.00122 0.00010 2.03052 A1 1.87104 -0.00002 0.00034 0.00444 0.00475 1.87579 A2 1.89953 0.00056 -0.00026 0.00043 0.00027 1.89981 A3 1.90878 -0.00030 0.01359 -0.01188 0.00172 1.91050 A4 1.90389 0.00043 -0.00212 0.00631 0.00399 1.90788 A5 1.91320 0.00063 -0.00266 0.00650 0.00360 1.91680 A6 1.96499 -0.00124 -0.00813 -0.00532 -0.01355 1.95144 A7 1.89994 -0.00005 0.00003 0.00151 0.00154 1.90148 A8 1.91062 -0.00024 0.00142 -0.00317 -0.00176 1.90886 A9 1.95352 0.00051 0.00045 0.00223 0.00267 1.95619 A10 1.87172 0.00028 -0.00225 0.00421 0.00196 1.87369 A11 1.90530 -0.00018 -0.00139 0.00024 -0.00114 1.90416 A12 1.92079 -0.00033 0.00162 -0.00484 -0.00323 1.91755 A13 2.01894 -0.00032 -0.00003 -0.00215 -0.00267 2.01627 A14 2.17804 -0.00014 0.00404 -0.00053 0.00303 2.18107 A15 2.08544 0.00049 -0.00416 0.00500 0.00035 2.08579 A16 2.02021 -0.00077 0.00254 -0.00585 -0.00332 2.01689 A17 2.18055 -0.00010 -0.00146 0.00009 -0.00137 2.17918 A18 2.08237 0.00087 -0.00108 0.00581 0.00472 2.08709 A19 2.12830 0.00008 -0.00074 0.00057 -0.00017 2.12812 A20 2.12491 0.00014 -0.00074 0.00114 0.00040 2.12531 A21 2.02997 -0.00022 0.00147 -0.00169 -0.00022 2.02975 A22 2.12889 -0.00047 -0.00162 -0.00265 -0.00429 2.12460 A23 2.12674 0.00032 0.00078 0.00216 0.00291 2.12966 A24 2.02750 0.00015 0.00085 0.00059 0.00141 2.02892 D1 -1.10810 0.00045 -0.00484 0.00387 -0.00099 -1.10909 D2 3.13419 0.00028 -0.00296 -0.00026 -0.00323 3.13096 D3 0.99962 0.00052 -0.00627 0.00661 0.00032 0.99994 D4 3.13900 -0.00008 -0.00392 -0.00518 -0.00906 3.12994 D5 1.09810 -0.00025 -0.00204 -0.00931 -0.01130 1.08680 D6 -1.03647 -0.00001 -0.00535 -0.00244 -0.00775 -1.04422 D7 1.01112 -0.00035 0.00698 -0.01435 -0.00741 1.00372 D8 -1.02978 -0.00052 0.00886 -0.01848 -0.00965 -1.03942 D9 3.11884 -0.00028 0.00555 -0.01161 -0.00610 3.11274 D10 1.42073 -0.00049 -0.03093 -0.14352 -0.17455 1.24618 D11 -1.67831 -0.00132 -0.02185 -0.20772 -0.22959 -1.90790 D12 -2.81582 -0.00033 -0.02431 -0.14130 -0.16568 -2.98150 D13 0.36833 -0.00115 -0.01522 -0.20550 -0.22072 0.14761 D14 -0.69322 -0.00017 -0.03500 -0.13224 -0.16719 -0.86042 D15 2.49092 -0.00100 -0.02592 -0.19645 -0.22223 2.26869 D16 -0.70132 -0.00083 -0.02649 -0.17147 -0.19796 -0.89929 D17 2.45132 -0.00089 -0.02595 -0.17616 -0.20210 2.24922 D18 1.40328 -0.00068 -0.02710 -0.16799 -0.19509 1.20819 D19 -1.72726 -0.00074 -0.02656 -0.17267 -0.19923 -1.92649 D20 -2.83007 -0.00064 -0.02970 -0.16555 -0.19526 -3.02534 D21 0.32257 -0.00070 -0.02916 -0.17024 -0.19940 0.12317 D22 3.09935 0.00073 0.02720 0.03169 0.05894 -3.12490 D23 -0.05313 0.00100 0.02205 0.04253 0.06464 0.01151 D24 0.00182 -0.00010 0.03661 -0.03462 0.00194 0.00375 D25 3.13253 0.00016 0.03146 -0.02377 0.00763 3.14016 D26 -0.01911 0.00001 -0.00278 0.00319 0.00041 -0.01870 D27 3.12703 -0.00011 -0.00207 -0.00154 -0.00360 3.12343 D28 3.13390 -0.00004 -0.00224 -0.00158 -0.00383 3.13007 D29 -0.00315 -0.00016 -0.00153 -0.00630 -0.00784 -0.01099 Item Value Threshold Converged? Maximum Force 0.005836 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.507646 0.001800 NO RMS Displacement 0.158250 0.001200 NO Predicted change in Energy=-1.492570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041759 0.020275 0.050988 2 1 0 0.186893 0.080185 1.126959 3 1 0 1.020979 0.059201 -0.412203 4 6 0 -0.790593 1.239262 -0.409495 5 1 0 -1.775319 1.187995 0.049109 6 1 0 -0.931281 1.193576 -1.483559 7 6 0 -0.636908 -1.285757 -0.293786 8 1 0 -1.673212 -1.358930 -0.010866 9 6 0 -0.136761 2.549115 -0.032216 10 1 0 0.148109 2.645339 1.001897 11 6 0 0.088654 3.544610 -0.863796 12 1 0 -0.170549 3.485271 -1.904855 13 1 0 0.542637 4.461199 -0.538278 14 6 0 -0.059761 -2.296622 -0.909586 15 1 0 -0.596293 -3.196258 -1.142488 16 1 0 0.971131 -2.266548 -1.211118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087367 0.000000 3 H 1.083944 1.750760 0.000000 4 C 1.546216 2.158618 2.162023 0.000000 5 H 2.159941 2.497855 3.050617 1.087489 0.000000 6 H 2.162933 3.050371 2.499186 1.084202 1.749715 7 C 1.511680 2.136109 2.138112 2.532336 2.744632 8 H 2.201626 2.612603 3.070966 2.772819 2.549677 9 C 2.536499 2.746645 2.772080 1.511804 2.131698 10 H 2.794012 2.568494 3.074035 2.202327 2.594462 11 C 3.641424 3.996873 3.636103 2.508803 3.140291 12 H 3.984545 4.573213 3.922462 2.768594 3.416246 13 H 4.507763 4.700304 4.429706 3.489265 4.053617 14 C 2.510183 3.139676 2.639184 3.645090 4.000599 15 H 3.489639 4.061878 3.707681 4.499874 4.693792 16 H 2.772400 3.404232 2.459645 4.004619 4.589665 6 7 8 9 10 6 H 0.000000 7 C 2.765738 0.000000 8 H 3.038845 1.076720 0.000000 9 C 2.138959 3.876185 4.199281 0.000000 10 H 3.074117 4.212904 4.514098 1.076940 0.000000 11 C 2.636615 4.917702 5.279808 1.316566 2.071963 12 H 2.451136 5.057247 5.414008 2.093873 3.042406 13 H 3.707203 5.871849 6.249965 2.091350 2.413532 14 C 3.642866 1.316874 2.071277 4.925127 5.302825 15 H 4.415789 2.090923 2.411658 5.869684 6.267119 16 H 3.958011 2.095051 3.042520 5.080142 5.449902 11 12 13 14 15 11 C 0.000000 12 H 1.074482 0.000000 13 H 1.073405 1.824446 0.000000 14 C 5.843297 5.867975 6.794771 0.000000 15 H 6.781307 6.738345 7.765236 1.073058 0.000000 16 H 5.888034 5.904924 6.774873 1.074507 1.823702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588105 -0.267898 0.505119 2 1 0 0.503694 -1.136432 1.153879 3 1 0 0.518019 0.614123 1.131265 4 6 0 -0.588324 -0.277559 -0.498230 5 1 0 -0.505608 -1.158210 -1.130877 6 1 0 -0.518336 0.591418 -1.142802 7 6 0 1.926104 -0.292497 -0.197966 8 1 0 2.035833 -1.044888 -0.960326 9 6 0 -1.929711 -0.293468 0.198891 10 1 0 -2.055274 -1.057427 0.947490 11 6 0 -2.918811 0.537996 -0.053491 12 1 0 -2.831006 1.320383 -0.784703 13 1 0 -3.858396 0.471446 0.461241 14 6 0 2.923585 0.531077 0.048841 15 1 0 3.847930 0.476429 -0.493427 16 1 0 2.857455 1.297260 0.799277 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0137029 1.3517347 1.3360852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4338717866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691809362 A.U. after 13 cycles Convg = 0.3030D-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 0.001401795 -0.002040802 0.000159845 2 1 -0.000611233 0.000204388 0.000267039 3 1 0.000260635 0.000172351 0.000326540 4 6 -0.000243680 0.002169126 -0.001536678 5 1 0.000201361 -0.000520346 0.000692191 6 1 -0.000095808 -0.000155501 0.000021651 7 6 0.000407304 0.000222734 -0.001061736 8 1 -0.000152004 -0.000152075 0.000785530 9 6 -0.000487462 -0.000315717 -0.000391156 10 1 -0.000757672 0.000163733 0.000375793 11 6 0.000690756 -0.000805534 0.000234387 12 1 -0.000385730 0.000018454 0.000071582 13 1 0.000343638 -0.000160801 -0.000073683 14 6 -0.000544018 0.001288377 -0.000269560 15 1 0.000055121 -0.000519421 0.000668113 16 1 -0.000083003 0.000431034 -0.000269856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169126 RMS 0.000685153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001231971 RMS 0.000443906 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 7 8 Trust test= 1.08D+00 RLast= 6.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00237 0.00241 0.01257 0.01489 Eigenvalues --- 0.02680 0.02687 0.02708 0.03894 0.04013 Eigenvalues --- 0.04360 0.05305 0.05334 0.09148 0.09408 Eigenvalues --- 0.12715 0.12802 0.15767 0.15997 0.16000 Eigenvalues --- 0.16022 0.16073 0.16298 0.21194 0.21706 Eigenvalues --- 0.22060 0.22778 0.28268 0.28531 0.29054 Eigenvalues --- 0.36432 0.37222 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37294 0.37450 Eigenvalues --- 0.58782 0.658551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.84445680D-04. Quartic linear search produced a step of 0.74454. Iteration 1 RMS(Cart)= 0.15432841 RMS(Int)= 0.02451236 Iteration 2 RMS(Cart)= 0.03956986 RMS(Int)= 0.00084533 Iteration 3 RMS(Cart)= 0.00118474 RMS(Int)= 0.00008674 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00008674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05483 0.00019 -0.00312 0.00248 -0.00064 2.05419 R2 2.04836 0.00010 -0.00047 0.00056 0.00009 2.04845 R3 2.92193 0.00089 0.00613 0.00256 0.00869 2.93062 R4 2.85666 -0.00092 -0.00499 -0.00289 -0.00788 2.84878 R5 2.05506 0.00013 0.00007 0.00058 0.00065 2.05570 R6 2.04885 0.00000 -0.00106 0.00059 -0.00047 2.04837 R7 2.85690 -0.00116 -0.00206 -0.00509 -0.00715 2.84975 R8 2.03471 0.00036 0.00095 0.00101 0.00196 2.03666 R9 2.48853 -0.00123 0.00623 -0.00558 0.00065 2.48918 R10 2.03512 0.00018 -0.00007 0.00053 0.00046 2.03559 R11 2.48795 -0.00075 0.00646 -0.00883 -0.00237 2.48558 R12 2.03048 0.00002 -0.00024 0.00004 -0.00021 2.03027 R13 2.02844 -0.00001 0.00019 -0.00008 0.00012 2.02856 R14 2.02779 0.00026 0.00039 0.00112 0.00150 2.02929 R15 2.03052 0.00001 0.00007 0.00010 0.00017 2.03069 A1 1.87579 0.00002 0.00354 0.00095 0.00446 1.88025 A2 1.89981 0.00018 0.00020 -0.00018 -0.00002 1.89979 A3 1.91050 -0.00002 0.00128 -0.00217 -0.00094 1.90956 A4 1.90788 -0.00020 0.00297 -0.00474 -0.00175 1.90612 A5 1.91680 0.00051 0.00268 0.00439 0.00706 1.92386 A6 1.95144 -0.00047 -0.01009 0.00169 -0.00842 1.94302 A7 1.90148 -0.00003 0.00114 -0.00493 -0.00378 1.89770 A8 1.90886 -0.00004 -0.00131 -0.00197 -0.00328 1.90558 A9 1.95619 -0.00092 0.00199 -0.00778 -0.00580 1.95039 A10 1.87369 0.00009 0.00146 0.00498 0.00642 1.88011 A11 1.90416 0.00040 -0.00085 0.00313 0.00225 1.90641 A12 1.91755 0.00053 -0.00241 0.00703 0.00461 1.92216 A13 2.01627 0.00008 -0.00199 0.00008 -0.00230 2.01396 A14 2.18107 -0.00045 0.00225 -0.00288 -0.00103 2.18004 A15 2.08579 0.00037 0.00026 0.00348 0.00335 2.08913 A16 2.01689 -0.00012 -0.00247 0.00029 -0.00225 2.01464 A17 2.17918 -0.00014 -0.00102 0.00002 -0.00108 2.17810 A18 2.08709 0.00026 0.00352 -0.00019 0.00325 2.09034 A19 2.12812 -0.00017 -0.00013 -0.00209 -0.00222 2.12591 A20 2.12531 0.00007 0.00030 0.00057 0.00087 2.12618 A21 2.02975 0.00009 -0.00016 0.00151 0.00135 2.03109 A22 2.12460 0.00015 -0.00319 0.00350 0.00026 2.12485 A23 2.12966 -0.00037 0.00217 -0.00439 -0.00227 2.12739 A24 2.02892 0.00022 0.00105 0.00095 0.00195 2.03086 D1 -1.10909 0.00009 -0.00074 -0.01271 -0.01346 -1.12255 D2 3.13096 0.00002 -0.00240 -0.01477 -0.01717 3.11378 D3 0.99994 -0.00001 0.00024 -0.01711 -0.01688 0.98306 D4 3.12994 0.00008 -0.00675 -0.01107 -0.01782 3.11212 D5 1.08680 0.00001 -0.00842 -0.01313 -0.02153 1.06527 D6 -1.04422 -0.00002 -0.00577 -0.01547 -0.02124 -1.06546 D7 1.00372 -0.00011 -0.00552 -0.01447 -0.01999 0.98373 D8 -1.03942 -0.00018 -0.00718 -0.01653 -0.02370 -1.06312 D9 3.11274 -0.00021 -0.00454 -0.01887 -0.02340 3.08934 D10 1.24618 -0.00083 -0.12996 -0.15193 -0.28189 0.96429 D11 -1.90790 -0.00052 -0.17094 -0.08753 -0.25847 -2.16637 D12 -2.98150 -0.00051 -0.12335 -0.14948 -0.27282 3.02887 D13 0.14761 -0.00020 -0.16433 -0.08508 -0.24940 -0.10179 D14 -0.86042 -0.00073 -0.12448 -0.15133 -0.27582 -1.13624 D15 2.26869 -0.00042 -0.16546 -0.08693 -0.25241 2.01629 D16 -0.89929 -0.00032 -0.14739 -0.05737 -0.20478 -1.10406 D17 2.24922 -0.00051 -0.15047 -0.07699 -0.22745 2.02178 D18 1.20819 -0.00068 -0.14525 -0.06644 -0.21173 0.99646 D19 -1.92649 -0.00086 -0.14833 -0.08607 -0.23440 -2.16088 D20 -3.02534 -0.00003 -0.14538 -0.05452 -0.19990 3.05794 D21 0.12317 -0.00021 -0.14846 -0.07414 -0.22257 -0.09940 D22 -3.12490 -0.00085 0.04388 -0.06377 -0.01989 3.13840 D23 0.01151 -0.00053 0.04813 -0.04876 -0.00063 0.01088 D24 0.00375 -0.00053 0.00144 0.00298 0.00443 0.00818 D25 3.14016 -0.00021 0.00568 0.01800 0.02368 -3.11934 D26 -0.01870 0.00041 0.00031 0.02700 0.02733 0.00863 D27 3.12343 0.00043 -0.00268 0.02987 0.02721 -3.13255 D28 3.13007 0.00022 -0.00285 0.00665 0.00377 3.13384 D29 -0.01099 0.00024 -0.00584 0.00951 0.00365 -0.00734 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.603496 0.001800 NO RMS Displacement 0.185733 0.001200 NO Predicted change in Energy=-1.017488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045244 0.041772 0.102949 2 1 0 0.180686 0.136631 1.177328 3 1 0 1.023426 0.104596 -0.359921 4 6 0 -0.832546 1.218351 -0.397225 5 1 0 -1.821024 1.130772 0.048443 6 1 0 -0.947716 1.144744 -1.472526 7 6 0 -0.593152 -1.288486 -0.205996 8 1 0 -1.522938 -1.484144 0.302703 9 6 0 -0.238396 2.554619 -0.029124 10 1 0 -0.161124 2.751303 1.027130 11 6 0 0.189399 3.449453 -0.893017 12 1 0 0.134689 3.284371 -1.953219 13 1 0 0.612463 4.384108 -0.577159 14 6 0 -0.092040 -2.193916 -1.020945 15 1 0 -0.589638 -3.128096 -1.202239 16 1 0 0.842150 -2.044167 -1.530475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087029 0.000000 3 H 1.083991 1.753388 0.000000 4 C 1.550815 2.162400 2.164826 0.000000 5 H 2.161445 2.503905 3.051342 1.087832 0.000000 6 H 2.164402 3.051443 2.491023 1.083953 1.753912 7 C 1.507509 2.131518 2.139555 2.525492 2.724925 8 H 2.197161 2.508827 3.073619 2.875764 2.644104 9 C 2.532251 2.734561 2.775650 1.508020 2.130274 10 H 2.870236 2.641194 3.214362 2.197621 2.517780 11 C 3.553170 3.906558 3.488246 2.503597 3.210051 12 H 3.840609 4.439674 3.665982 2.761358 3.531211 13 H 4.431723 4.615812 4.304684 3.484601 4.110649 14 C 2.506050 3.215312 2.639010 3.546962 3.896989 15 H 3.486352 4.112685 3.709686 4.427036 4.606351 16 H 2.766636 3.539154 2.453618 3.838344 4.434604 6 7 8 9 10 6 H 0.000000 7 C 2.765940 0.000000 8 H 3.223875 1.077757 0.000000 9 C 2.138759 3.863495 4.251090 0.000000 10 H 3.073766 4.245838 4.507587 1.077186 0.000000 11 C 2.634491 4.851026 5.357445 1.315312 2.072979 12 H 2.445541 4.949097 5.529525 2.091380 3.042063 13 H 3.705310 5.811161 6.306384 2.090773 2.416244 14 C 3.476026 1.317216 2.074437 4.853217 5.352997 15 H 4.296328 2.092051 2.416294 5.813159 6.302463 16 H 3.657339 2.094132 3.044308 4.956860 5.526702 11 12 13 14 15 11 C 0.000000 12 H 1.074372 0.000000 13 H 1.073466 1.825166 0.000000 14 C 5.651830 5.561670 6.630511 0.000000 15 H 6.630736 6.496795 7.633412 1.073854 0.000000 16 H 5.568868 5.391895 6.502637 1.074596 1.825557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561147 -0.315032 0.536669 2 1 0 0.435990 -1.194863 1.162660 3 1 0 0.460056 0.558341 1.170731 4 6 0 -0.559065 -0.299594 -0.535672 5 1 0 -0.432365 -1.162659 -1.185629 6 1 0 -0.456115 0.590632 -1.145469 7 6 0 1.927960 -0.342541 -0.098664 8 1 0 2.158273 -1.232511 -0.661220 9 6 0 -1.930987 -0.345212 0.088725 10 1 0 -2.154530 -1.237323 0.649525 11 6 0 -2.826676 0.614239 0.003629 12 1 0 -2.635722 1.520452 -0.540971 13 1 0 -3.787930 0.534597 0.474774 14 6 0 2.825154 0.616670 0.001421 15 1 0 3.786664 0.542490 -0.470975 16 1 0 2.640481 1.509670 0.569930 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4865818 1.4188648 1.3747850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2654398102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692545017 A.U. after 12 cycles Convg = 0.9296D-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 0.000658177 0.000154194 -0.000501578 2 1 0.000136547 0.000267353 -0.000123217 3 1 -0.000249954 0.000395361 0.000056882 4 6 -0.001354722 0.000835920 -0.000240330 5 1 0.000349280 -0.000439692 -0.000547195 6 1 -0.000018810 -0.000475358 0.000272475 7 6 0.000869368 -0.002726664 0.001275001 8 1 -0.000214630 0.000351484 -0.001310951 9 6 0.000406204 -0.000740110 0.001209121 10 1 -0.000111071 0.000310779 -0.000101450 11 6 0.000644684 0.000669893 -0.000306846 12 1 -0.000267781 0.000168590 -0.000172868 13 1 0.000088045 -0.000055583 -0.000135385 14 6 -0.000732544 0.000549299 0.001248928 15 1 0.000093403 0.000407185 -0.000279626 16 1 -0.000296194 0.000327348 -0.000342960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726664 RMS 0.000686512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001625826 RMS 0.000422443 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 7.23D-01 RLast= 8.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00239 0.00241 0.01258 0.01653 Eigenvalues --- 0.02675 0.02697 0.02761 0.03854 0.04070 Eigenvalues --- 0.04393 0.05339 0.05363 0.09038 0.09291 Eigenvalues --- 0.12664 0.12736 0.15768 0.15995 0.16000 Eigenvalues --- 0.16008 0.16108 0.16300 0.21244 0.21713 Eigenvalues --- 0.22065 0.22634 0.28369 0.28598 0.29052 Eigenvalues --- 0.36481 0.37221 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37297 0.37464 Eigenvalues --- 0.58583 0.660461000.000001000.000001000.00000 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=-1.52859217D-04. Quartic linear search produced a step of -0.06861. Iteration 1 RMS(Cart)= 0.01477985 RMS(Int)= 0.00015820 Iteration 2 RMS(Cart)= 0.00021934 RMS(Int)= 0.00006889 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 -0.00008 0.00004 -0.00019 -0.00014 2.05405 R2 2.04845 -0.00023 -0.00001 -0.00089 -0.00090 2.04755 R3 2.93062 0.00036 -0.00060 0.00199 0.00139 2.93201 R4 2.84878 0.00096 0.00054 0.00241 0.00295 2.85173 R5 2.05570 -0.00051 -0.00004 -0.00145 -0.00150 2.05421 R6 2.04837 -0.00024 0.00003 -0.00073 -0.00070 2.04767 R7 2.84975 0.00073 0.00049 0.00155 0.00204 2.85178 R8 2.03666 -0.00050 -0.00013 -0.00127 -0.00141 2.03526 R9 2.48918 -0.00163 -0.00004 -0.00356 -0.00361 2.48557 R10 2.03559 -0.00005 -0.00003 -0.00019 -0.00022 2.03536 R11 2.48558 0.00109 0.00016 0.00043 0.00059 2.48617 R12 2.03027 0.00016 0.00001 0.00026 0.00028 2.03055 R13 2.02856 -0.00005 -0.00001 -0.00017 -0.00018 2.02838 R14 2.02929 -0.00035 -0.00010 -0.00080 -0.00090 2.02839 R15 2.03069 -0.00005 -0.00001 -0.00028 -0.00030 2.03040 A1 1.88025 0.00002 -0.00031 -0.00044 -0.00076 1.87949 A2 1.89979 -0.00021 0.00000 -0.00159 -0.00159 1.89820 A3 1.90956 0.00008 0.00006 0.00288 0.00294 1.91250 A4 1.90612 -0.00038 0.00012 -0.00387 -0.00375 1.90238 A5 1.92386 0.00017 -0.00048 0.00281 0.00233 1.92619 A6 1.94302 0.00031 0.00058 0.00013 0.00071 1.94373 A7 1.89770 0.00014 0.00026 -0.00075 -0.00048 1.89722 A8 1.90558 -0.00006 0.00022 -0.00357 -0.00334 1.90225 A9 1.95039 -0.00108 0.00040 -0.00570 -0.00530 1.94509 A10 1.88011 -0.00025 -0.00044 -0.00063 -0.00109 1.87901 A11 1.90641 0.00066 -0.00015 0.00624 0.00608 1.91248 A12 1.92216 0.00062 -0.00032 0.00452 0.00419 1.92635 A13 2.01396 0.00050 0.00016 0.00260 0.00244 2.01640 A14 2.18004 -0.00041 0.00007 -0.00177 -0.00202 2.17802 A15 2.08913 -0.00008 -0.00023 -0.00039 -0.00094 2.08819 A16 2.01464 0.00027 0.00015 0.00198 0.00214 2.01677 A17 2.17810 -0.00004 0.00007 -0.00068 -0.00060 2.17751 A18 2.09034 -0.00024 -0.00022 -0.00134 -0.00156 2.08878 A19 2.12591 0.00001 0.00015 -0.00060 -0.00045 2.12545 A20 2.12618 0.00013 -0.00006 0.00066 0.00060 2.12678 A21 2.03109 -0.00013 -0.00009 -0.00006 -0.00016 2.03094 A22 2.12485 0.00026 -0.00002 0.00175 0.00165 2.12651 A23 2.12739 -0.00025 0.00016 -0.00200 -0.00193 2.12546 A24 2.03086 -0.00001 -0.00013 0.00052 0.00030 2.03117 D1 -1.12255 -0.00034 0.00092 -0.01463 -0.01371 -1.13626 D2 3.11378 -0.00008 0.00118 -0.01145 -0.01027 3.10352 D3 0.98306 -0.00010 0.00116 -0.01094 -0.00978 0.97328 D4 3.11212 -0.00003 0.00122 -0.01101 -0.00979 3.10232 D5 1.06527 0.00023 0.00148 -0.00783 -0.00635 1.05892 D6 -1.06546 0.00021 0.00146 -0.00732 -0.00587 -1.07133 D7 0.98373 -0.00018 0.00137 -0.01201 -0.01064 0.97308 D8 -1.06312 0.00007 0.00163 -0.00883 -0.00720 -1.07032 D9 3.08934 0.00005 0.00161 -0.00832 -0.00672 3.08262 D10 0.96429 0.00036 0.01934 0.00054 0.01990 0.98419 D11 -2.16637 -0.00040 0.01773 -0.04530 -0.02759 -2.19395 D12 3.02887 0.00054 0.01872 0.00343 0.02216 3.05103 D13 -0.10179 -0.00023 0.01711 -0.04241 -0.02532 -0.12710 D14 -1.13624 0.00038 0.01892 0.00054 0.01948 -1.11676 D15 2.01629 -0.00038 0.01732 -0.04530 -0.02800 1.98829 D16 -1.10406 -0.00011 0.01405 -0.03007 -0.01602 -1.12008 D17 2.02178 -0.00009 0.01561 -0.03270 -0.01710 2.00468 D18 0.99646 -0.00019 0.01453 -0.03048 -0.01596 0.98050 D19 -2.16088 -0.00017 0.01608 -0.03312 -0.01705 -2.17793 D20 3.05794 0.00027 0.01372 -0.02483 -0.01110 3.04685 D21 -0.09940 0.00029 0.01527 -0.02746 -0.01218 -0.11158 D22 3.13840 0.00069 0.00136 0.03358 0.03492 -3.10987 D23 0.01088 -0.00007 0.00004 0.00978 0.00980 0.02067 D24 0.00818 -0.00011 -0.00030 -0.01412 -0.01440 -0.00622 D25 -3.11934 -0.00087 -0.00162 -0.03792 -0.03952 3.12432 D26 0.00863 0.00026 -0.00188 0.01361 0.01173 0.02036 D27 -3.13255 0.00008 -0.00187 0.00769 0.00583 -3.12672 D28 3.13384 0.00029 -0.00026 0.01089 0.01064 -3.13871 D29 -0.00734 0.00010 -0.00025 0.00498 0.00473 -0.00261 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.043447 0.001800 NO RMS Displacement 0.014815 0.001200 NO Predicted change in Energy=-8.119051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049847 0.044283 0.108769 2 1 0 0.190442 0.150962 1.181299 3 1 0 1.024591 0.112630 -0.359424 4 6 0 -0.836466 1.213039 -0.396965 5 1 0 -1.825157 1.117055 0.044548 6 1 0 -0.947185 1.132073 -1.471830 7 6 0 -0.582475 -1.293449 -0.187766 8 1 0 -1.518127 -1.485168 0.309984 9 6 0 -0.246225 2.552307 -0.029056 10 1 0 -0.184115 2.758526 1.026259 11 6 0 0.196770 3.439757 -0.893378 12 1 0 0.149030 3.270166 -1.953355 13 1 0 0.620829 4.374286 -0.578801 14 6 0 -0.093183 -2.186911 -1.019840 15 1 0 -0.598172 -3.113291 -1.217183 16 1 0 0.829080 -2.024352 -1.546553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.083514 1.752456 0.000000 4 C 1.551550 2.161821 2.162371 0.000000 5 H 2.161158 2.507625 3.048463 1.087040 0.000000 6 H 2.162326 3.048913 2.482864 1.083582 1.752273 7 C 1.509069 2.134962 2.142239 2.527995 2.721903 8 H 2.199602 2.520976 3.076765 2.871369 2.633684 9 C 2.529197 2.724353 2.770585 1.509099 2.135040 10 H 2.874655 2.638886 3.222088 2.199922 2.520159 11 C 3.543322 3.888509 3.469895 2.504451 3.219137 12 H 3.829950 4.422353 3.643797 2.761399 3.539056 13 H 4.421278 4.595613 4.286358 3.485722 4.120797 14 C 2.504485 3.223525 2.640731 3.535550 3.879285 15 H 3.485449 4.126740 3.711561 4.409839 4.581843 16 H 2.761621 3.546975 2.452386 3.817893 4.409650 6 7 8 9 10 6 H 0.000000 7 C 2.768571 0.000000 8 H 3.217263 1.077012 0.000000 9 C 2.142430 3.863689 4.246633 0.000000 10 H 3.077024 4.248652 4.505727 1.077067 0.000000 11 C 2.639820 4.848541 5.351994 1.315623 2.072235 12 H 2.450510 4.947624 5.524067 2.091524 3.041523 13 H 3.710542 5.807243 6.300657 2.091318 2.415540 14 C 3.456772 1.315307 2.071555 4.844096 5.352769 15 H 4.267291 2.090879 2.414403 5.799527 6.299422 16 H 3.622668 2.091175 3.040860 4.940130 5.524658 11 12 13 14 15 11 C 0.000000 12 H 1.074519 0.000000 13 H 1.073373 1.825124 0.000000 14 C 5.635553 5.541643 6.614654 0.000000 15 H 6.609026 6.469064 7.612970 1.073377 0.000000 16 H 5.539219 5.353492 6.474758 1.074439 1.825191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557264 -0.316667 -0.540428 2 1 0 -0.420838 -1.193852 -1.167647 3 1 0 -0.450137 0.558357 -1.170397 4 6 0 0.554551 -0.299187 0.541639 5 1 0 0.418560 -1.157231 1.195032 6 1 0 0.445247 0.594128 1.145121 7 6 0 -1.931026 -0.349671 0.083255 8 1 0 -2.158753 -1.231477 0.658156 9 6 0 1.929258 -0.348987 -0.078910 10 1 0 2.160776 -1.248857 -0.623620 11 6 0 2.819175 0.617480 -0.009248 12 1 0 2.624852 1.528096 0.527043 13 1 0 3.780278 0.537634 -0.480455 14 6 0 -2.816369 0.619517 0.000357 15 1 0 -3.770893 0.557708 0.487391 16 1 0 -2.619048 1.520585 -0.550608 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3844532 1.4247233 1.3794151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3624088388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692580261 A.U. after 13 cycles Convg = 0.2074D-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 0.000557564 -0.000500320 0.000836881 2 1 0.000116373 0.000085083 -0.000060912 3 1 0.000080110 -0.000095050 -0.000031187 4 6 -0.000657495 0.000152074 0.000062618 5 1 0.000023129 0.000088896 -0.000103709 6 1 0.000051690 0.000106473 -0.000037967 7 6 -0.001229346 0.001396573 -0.000536880 8 1 0.000304736 -0.000194528 0.000598428 9 6 -0.000183054 -0.000551336 0.000415216 10 1 0.000093067 -0.000142308 -0.000005516 11 6 -0.000011679 0.000424984 -0.000404109 12 1 0.000175025 0.000009327 -0.000070544 13 1 0.000010063 0.000016353 -0.000055583 14 6 -0.000002308 -0.000253287 -0.001169961 15 1 0.000309504 -0.000233093 0.000291850 16 1 0.000362621 -0.000309839 0.000271376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396573 RMS 0.000431245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001173854 RMS 0.000244930 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 4.34D-01 RLast= 9.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00237 0.00241 0.01255 0.01899 Eigenvalues --- 0.02666 0.02695 0.03730 0.03930 0.04072 Eigenvalues --- 0.04420 0.05341 0.05395 0.08952 0.09227 Eigenvalues --- 0.12638 0.12779 0.15756 0.15995 0.15999 Eigenvalues --- 0.16005 0.16081 0.16327 0.21254 0.21562 Eigenvalues --- 0.22004 0.22191 0.28364 0.28524 0.28985 Eigenvalues --- 0.36406 0.37167 0.37225 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37293 0.37445 Eigenvalues --- 0.60151 0.652891000.000001000.000001000.00000 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=-1.26720707D-05. Quartic linear search produced a step of -0.35988. Iteration 1 RMS(Cart)= 0.01113487 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00011019 RMS(Int)= 0.00001610 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00004 0.00005 -0.00018 -0.00013 2.05392 R2 2.04755 0.00008 0.00032 -0.00013 0.00019 2.04774 R3 2.93201 0.00043 -0.00050 0.00149 0.00099 2.93300 R4 2.85173 -0.00015 -0.00106 0.00114 0.00008 2.85180 R5 2.05421 -0.00007 0.00054 -0.00071 -0.00017 2.05404 R6 2.04767 0.00002 0.00025 -0.00023 0.00002 2.04769 R7 2.85178 -0.00021 -0.00073 0.00073 0.00000 2.85178 R8 2.03526 0.00005 0.00051 -0.00049 0.00002 2.03528 R9 2.48557 0.00117 0.00130 0.00039 0.00169 2.48725 R10 2.03536 -0.00003 0.00008 -0.00014 -0.00006 2.03530 R11 2.48617 0.00071 -0.00021 0.00143 0.00122 2.48739 R12 2.03055 0.00006 -0.00010 0.00025 0.00015 2.03070 R13 2.02838 0.00000 0.00006 -0.00005 0.00001 2.02839 R14 2.02839 0.00000 0.00032 -0.00037 -0.00004 2.02835 R15 2.03040 0.00013 0.00011 0.00018 0.00029 2.03069 A1 1.87949 -0.00008 0.00027 -0.00066 -0.00038 1.87911 A2 1.89820 0.00004 0.00057 -0.00026 0.00032 1.89852 A3 1.91250 0.00021 -0.00106 0.00183 0.00077 1.91327 A4 1.90238 0.00017 0.00135 -0.00103 0.00032 1.90270 A5 1.92619 -0.00003 -0.00084 -0.00004 -0.00088 1.92531 A6 1.94373 -0.00030 -0.00025 0.00011 -0.00014 1.94358 A7 1.89722 0.00017 0.00017 0.00119 0.00136 1.89858 A8 1.90225 0.00013 0.00120 -0.00128 -0.00008 1.90216 A9 1.94509 -0.00029 0.00191 -0.00273 -0.00083 1.94427 A10 1.87901 -0.00005 0.00039 -0.00052 -0.00012 1.87889 A11 1.91248 0.00008 -0.00219 0.00302 0.00083 1.91332 A12 1.92635 -0.00002 -0.00151 0.00040 -0.00110 1.92525 A13 2.01640 -0.00004 -0.00088 0.00078 -0.00003 2.01637 A14 2.17802 -0.00013 0.00073 -0.00117 -0.00037 2.17765 A15 2.08819 0.00019 0.00034 0.00039 0.00080 2.08899 A16 2.01677 -0.00007 -0.00077 0.00049 -0.00027 2.01650 A17 2.17751 -0.00003 0.00022 -0.00017 0.00004 2.17755 A18 2.08878 0.00010 0.00056 -0.00034 0.00022 2.08900 A19 2.12545 0.00009 0.00016 0.00028 0.00045 2.12590 A20 2.12678 0.00002 -0.00022 0.00035 0.00013 2.12692 A21 2.03094 -0.00010 0.00006 -0.00063 -0.00057 2.03036 A22 2.12651 0.00006 -0.00060 0.00096 0.00036 2.12686 A23 2.12546 0.00010 0.00069 -0.00022 0.00046 2.12592 A24 2.03117 -0.00015 -0.00011 -0.00067 -0.00079 2.03038 D1 -1.13626 0.00001 0.00493 -0.00274 0.00220 -1.13406 D2 3.10352 -0.00010 0.00369 -0.00206 0.00163 3.10515 D3 0.97328 0.00004 0.00352 0.00008 0.00361 0.97688 D4 3.10232 -0.00001 0.00352 -0.00123 0.00229 3.10462 D5 1.05892 -0.00012 0.00229 -0.00056 0.00173 1.06064 D6 -1.07133 0.00002 0.00211 0.00159 0.00370 -1.06762 D7 0.97308 0.00011 0.00383 -0.00056 0.00327 0.97636 D8 -1.07032 0.00000 0.00259 0.00012 0.00271 -1.06761 D9 3.08262 0.00014 0.00242 0.00226 0.00468 3.08730 D10 0.98419 -0.00024 -0.00716 0.01290 0.00573 0.98992 D11 -2.19395 0.00026 0.00993 0.01274 0.02267 -2.17128 D12 3.05103 -0.00022 -0.00798 0.01319 0.00521 3.05624 D13 -0.12710 0.00027 0.00911 0.01303 0.02214 -0.10496 D14 -1.11676 -0.00023 -0.00701 0.01193 0.00492 -1.11184 D15 1.98829 0.00026 0.01008 0.01177 0.02185 2.01015 D16 -1.12008 -0.00001 0.00576 0.00154 0.00730 -1.11278 D17 2.00468 -0.00005 0.00615 0.00053 0.00668 2.01136 D18 0.98050 0.00006 0.00575 0.00327 0.00902 0.98952 D19 -2.17793 0.00003 0.00613 0.00226 0.00840 -2.16953 D20 3.04685 0.00004 0.00399 0.00473 0.00872 3.05556 D21 -0.11158 0.00001 0.00438 0.00371 0.00809 -0.10349 D22 -3.10987 -0.00066 -0.01257 -0.00505 -0.01761 -3.12748 D23 0.02067 0.00019 -0.00353 0.00350 -0.00002 0.02065 D24 -0.00622 -0.00015 0.00518 -0.00521 -0.00004 -0.00625 D25 3.12432 0.00070 0.01422 0.00334 0.01755 -3.14131 D26 0.02036 -0.00011 -0.00422 0.00147 -0.00275 0.01761 D27 -3.12672 0.00002 -0.00210 0.00186 -0.00024 -3.12696 D28 -3.13871 -0.00015 -0.00383 0.00043 -0.00340 3.14107 D29 -0.00261 -0.00002 -0.00170 0.00081 -0.00089 -0.00350 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.032974 0.001800 NO RMS Displacement 0.011126 0.001200 NO Predicted change in Energy=-2.270344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046118 0.043856 0.103655 2 1 0 0.189641 0.145645 1.176205 3 1 0 1.020132 0.111771 -0.366353 4 6 0 -0.839166 1.216917 -0.395479 5 1 0 -1.826705 1.123759 0.048989 6 1 0 -0.953895 1.139480 -1.470193 7 6 0 -0.589243 -1.291293 -0.198180 8 1 0 -1.526856 -1.481580 0.296443 9 6 0 -0.241673 2.552925 -0.027426 10 1 0 -0.167034 2.753191 1.028190 11 6 0 0.194166 3.444113 -0.892523 12 1 0 0.136851 3.279333 -1.952866 13 1 0 0.623739 4.376171 -0.578079 14 6 0 -0.090128 -2.191871 -1.018070 15 1 0 -0.588947 -3.123003 -1.208501 16 1 0 0.842483 -2.037500 -1.529104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086888 0.000000 3 H 1.083616 1.752241 0.000000 4 C 1.552074 2.162467 2.163143 0.000000 5 H 2.162555 2.508581 3.049772 1.086951 0.000000 6 H 2.162733 3.049395 2.484237 1.083591 1.752130 7 C 1.509110 2.135506 2.141719 2.528340 2.724863 8 H 2.199630 2.523530 3.076559 2.869418 2.634186 9 C 2.528920 2.725759 2.768801 1.509099 2.135575 10 H 2.870661 2.635987 3.214221 2.199712 2.523568 11 C 3.546271 3.893527 3.473266 2.505041 3.217827 12 H 3.834817 4.428756 3.651117 2.762539 3.536874 13 H 4.423501 4.600360 4.288014 3.486305 4.120203 14 C 2.505056 3.218245 2.638974 3.545210 3.892007 15 H 3.486267 4.120325 3.709732 4.422501 4.598729 16 H 2.762633 3.537092 2.450085 3.834616 4.428148 6 7 8 9 10 6 H 0.000000 7 C 2.767606 0.000000 8 H 3.212358 1.077023 0.000000 9 C 2.141651 3.863674 4.246624 0.000000 10 H 3.076546 4.247363 4.507533 1.077034 0.000000 11 C 2.638765 4.849733 5.351449 1.316269 2.072915 12 H 2.449831 4.949420 5.522101 2.092432 3.042345 13 H 3.709578 5.808252 6.301039 2.091980 2.416502 14 C 3.471082 1.316199 2.072836 4.849478 5.352265 15 H 4.286074 2.091868 2.416361 5.807900 6.301623 16 H 3.650156 2.092373 3.042275 4.949994 5.523549 11 12 13 14 15 11 C 0.000000 12 H 1.074600 0.000000 13 H 1.073378 1.824871 0.000000 14 C 5.644547 5.555127 6.621358 0.000000 15 H 6.621187 6.486198 7.622706 1.073355 0.000000 16 H 5.556404 5.380167 6.487486 1.074593 1.824855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558343 -0.309070 0.539379 2 1 0 0.426101 -1.177987 1.178770 3 1 0 0.452325 0.573941 1.158472 4 6 0 -0.557997 -0.307715 -0.538914 5 1 0 -0.425542 -1.174821 -1.180821 6 1 0 -0.451457 0.576934 -1.155530 7 6 0 1.929746 -0.346494 -0.089322 8 1 0 2.155605 -1.232766 -0.658080 9 6 0 -1.929822 -0.346570 0.088754 10 1 0 -2.156596 -1.234572 0.654464 11 6 0 -2.822464 0.616873 0.001972 12 1 0 -2.631882 1.517233 -0.552822 13 1 0 -3.781404 0.545503 0.478921 14 6 0 2.822081 0.617085 -0.001949 15 1 0 3.780831 0.546416 -0.479334 16 1 0 2.632692 1.515465 0.556436 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4254513 1.4213094 1.3769941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2791666694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692601655 A.U. after 13 cycles Convg = 0.2113D-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 0.000069312 -0.000220290 0.000084696 2 1 -0.000030627 -0.000024615 0.000011976 3 1 -0.000006785 0.000001484 -0.000031887 4 6 -0.000082505 0.000191211 -0.000095669 5 1 0.000061892 0.000029284 0.000043589 6 1 0.000014974 0.000032691 -0.000040747 7 6 -0.000015499 0.000104598 -0.000189193 8 1 0.000016318 -0.000014152 0.000050585 9 6 -0.000000006 0.000036608 -0.000126156 10 1 0.000001947 -0.000013947 0.000003520 11 6 -0.000079325 -0.000180254 0.000101658 12 1 0.000004756 -0.000000105 0.000009905 13 1 0.000000771 -0.000002685 0.000009272 14 6 0.000159605 -0.000008603 0.000328813 15 1 -0.000059627 0.000026001 -0.000078792 16 1 -0.000055201 0.000042776 -0.000081567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328813 RMS 0.000091031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227784 RMS 0.000055026 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 9.42D-01 RLast= 5.19D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00238 0.00240 0.01255 0.01860 Eigenvalues --- 0.02678 0.02691 0.03841 0.03970 0.04349 Eigenvalues --- 0.04502 0.05350 0.05376 0.08960 0.09221 Eigenvalues --- 0.12632 0.12810 0.15738 0.15994 0.16000 Eigenvalues --- 0.16005 0.16092 0.16320 0.20879 0.21391 Eigenvalues --- 0.21978 0.22163 0.28212 0.28763 0.28923 Eigenvalues --- 0.36416 0.37129 0.37224 0.37228 0.37230 Eigenvalues --- 0.37230 0.37233 0.37250 0.37295 0.37449 Eigenvalues --- 0.61444 0.657241000.000001000.000001000.00000 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=-1.62835947D-06. Quartic linear search produced a step of -0.05276. Iteration 1 RMS(Cart)= 0.00161322 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 0.00001 0.00001 -0.00002 -0.00001 2.05391 R2 2.04774 0.00001 -0.00001 0.00005 0.00004 2.04778 R3 2.93300 0.00014 -0.00005 0.00064 0.00058 2.93358 R4 2.85180 -0.00016 0.00000 -0.00052 -0.00052 2.85128 R5 2.05404 -0.00004 0.00001 -0.00012 -0.00011 2.05393 R6 2.04769 0.00004 0.00000 0.00008 0.00008 2.04777 R7 2.85178 -0.00017 0.00000 -0.00056 -0.00056 2.85123 R8 2.03528 0.00001 0.00000 0.00004 0.00004 2.03532 R9 2.48725 -0.00013 -0.00009 -0.00001 -0.00010 2.48715 R10 2.03530 0.00000 0.00000 0.00000 0.00001 2.03530 R11 2.48739 -0.00023 -0.00006 -0.00014 -0.00020 2.48718 R12 2.03070 -0.00001 -0.00001 0.00000 -0.00001 2.03069 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 R15 2.03069 0.00000 -0.00002 0.00003 0.00002 2.03070 A1 1.87911 0.00002 0.00002 0.00024 0.00026 1.87937 A2 1.89852 0.00000 -0.00002 0.00013 0.00011 1.89863 A3 1.91327 -0.00003 -0.00004 -0.00014 -0.00019 1.91309 A4 1.90270 -0.00003 -0.00002 -0.00016 -0.00018 1.90252 A5 1.92531 -0.00001 0.00005 -0.00014 -0.00009 1.92522 A6 1.94358 0.00004 0.00001 0.00009 0.00009 1.94368 A7 1.89858 0.00001 -0.00007 0.00007 -0.00001 1.89857 A8 1.90216 0.00004 0.00000 0.00032 0.00032 1.90249 A9 1.94427 -0.00005 0.00004 -0.00046 -0.00042 1.94385 A10 1.87889 0.00002 0.00001 0.00047 0.00047 1.87936 A11 1.91332 -0.00001 -0.00004 -0.00020 -0.00025 1.91307 A12 1.92525 0.00000 0.00006 -0.00015 -0.00009 1.92516 A13 2.01637 0.00002 0.00000 0.00006 0.00007 2.01644 A14 2.17765 -0.00005 0.00002 -0.00029 -0.00027 2.17738 A15 2.08899 0.00004 -0.00004 0.00029 0.00024 2.08924 A16 2.01650 0.00001 0.00001 -0.00005 -0.00004 2.01646 A17 2.17755 -0.00004 0.00000 -0.00017 -0.00017 2.17738 A18 2.08900 0.00003 -0.00001 0.00021 0.00020 2.08920 A19 2.12590 0.00001 -0.00002 0.00010 0.00008 2.12598 A20 2.12692 -0.00001 -0.00001 -0.00004 -0.00005 2.12687 A21 2.03036 0.00001 0.00003 -0.00007 -0.00003 2.03033 A22 2.12686 0.00000 -0.00002 0.00002 0.00000 2.12687 A23 2.12592 0.00000 -0.00002 0.00008 0.00006 2.12598 A24 2.03038 0.00000 0.00004 -0.00009 -0.00005 2.03034 D1 -1.13406 0.00004 -0.00012 0.00133 0.00122 -1.13285 D2 3.10515 -0.00001 -0.00009 0.00056 0.00047 3.10562 D3 0.97688 0.00000 -0.00019 0.00083 0.00064 0.97752 D4 3.10462 0.00002 -0.00012 0.00107 0.00095 3.10556 D5 1.06064 -0.00003 -0.00009 0.00029 0.00020 1.06085 D6 -1.06762 -0.00002 -0.00020 0.00057 0.00037 -1.06725 D7 0.97636 0.00003 -0.00017 0.00129 0.00112 0.97748 D8 -1.06761 -0.00002 -0.00014 0.00052 0.00038 -1.06724 D9 3.08730 -0.00001 -0.00025 0.00079 0.00055 3.08785 D10 0.98992 -0.00002 -0.00030 -0.00248 -0.00278 0.98714 D11 -2.17128 0.00002 -0.00120 0.00099 -0.00020 -2.17148 D12 3.05624 -0.00002 -0.00027 -0.00236 -0.00263 3.05361 D13 -0.10496 0.00002 -0.00117 0.00111 -0.00005 -0.10501 D14 -1.11184 -0.00003 -0.00026 -0.00260 -0.00286 -1.11470 D15 2.01015 0.00000 -0.00115 0.00087 -0.00028 2.00986 D16 -1.11278 0.00002 -0.00039 -0.00049 -0.00087 -1.11365 D17 2.01136 0.00001 -0.00035 -0.00118 -0.00153 2.00982 D18 0.98952 -0.00001 -0.00048 -0.00084 -0.00132 0.98820 D19 -2.16953 -0.00002 -0.00044 -0.00153 -0.00198 -2.17151 D20 3.05556 0.00000 -0.00046 -0.00048 -0.00094 3.05462 D21 -0.10349 -0.00001 -0.00043 -0.00117 -0.00160 -0.10509 D22 -3.12748 0.00007 0.00093 0.00032 0.00125 -3.12623 D23 0.02065 -0.00011 0.00000 -0.00387 -0.00387 0.01678 D24 -0.00625 0.00010 0.00000 0.00392 0.00393 -0.00233 D25 -3.14131 -0.00008 -0.00093 -0.00026 -0.00119 3.14069 D26 0.01761 0.00000 0.00015 -0.00005 0.00010 0.01771 D27 -3.12696 0.00001 0.00001 0.00033 0.00035 -3.12661 D28 3.14107 -0.00001 0.00018 -0.00077 -0.00059 3.14048 D29 -0.00350 0.00000 0.00005 -0.00039 -0.00034 -0.00384 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005408 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-8.805698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045563 0.044026 0.104074 2 1 0 0.188713 0.145677 1.176680 3 1 0 1.019605 0.112294 -0.365873 4 6 0 -0.840088 1.217071 -0.395407 5 1 0 -1.827338 1.124255 0.049631 6 1 0 -0.954983 1.139689 -1.470152 7 6 0 -0.589089 -1.291124 -0.197867 8 1 0 -1.525438 -1.482951 0.298594 9 6 0 -0.242343 2.552702 -0.027600 10 1 0 -0.168329 2.753347 1.027991 11 6 0 0.195035 3.442814 -0.892862 12 1 0 0.138822 3.277292 -1.953146 13 1 0 0.625101 4.374723 -0.578644 14 6 0 -0.089284 -2.191158 -1.017848 15 1 0 -0.588048 -3.122106 -1.209449 16 1 0 0.841586 -2.034638 -1.531415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 H 1.083637 1.752418 0.000000 4 C 1.552383 2.162817 2.163299 0.000000 5 H 2.162780 2.508450 3.049884 1.086893 0.000000 6 H 2.163275 3.049889 2.484747 1.083635 1.752422 7 C 1.508833 2.135124 2.141426 2.528451 2.725541 8 H 2.199441 2.522256 3.076291 2.870795 2.636409 9 C 2.528573 2.725779 2.768128 1.508804 2.135095 10 H 2.870504 2.636197 3.213908 2.199424 2.522586 11 C 3.545136 3.892835 3.471311 2.504571 3.217764 12 H 3.833388 4.427789 3.648620 2.762123 3.537297 13 H 4.422319 4.599612 4.285931 3.485846 4.120040 14 C 2.504584 3.217769 2.638294 3.545020 3.892597 15 H 3.485856 4.120118 3.709112 4.422063 4.599207 16 H 2.762122 3.537485 2.449387 3.833034 4.427355 6 7 8 9 10 6 H 0.000000 7 C 2.767931 0.000000 8 H 3.214362 1.077043 0.000000 9 C 2.141359 3.863188 4.247261 0.000000 10 H 3.076270 4.247059 4.507769 1.077037 0.000000 11 C 2.638218 4.848509 5.351893 1.316161 2.072939 12 H 2.449294 4.947856 5.522681 2.092378 3.042373 13 H 3.709029 5.806985 6.301326 2.091858 2.416540 14 C 3.471103 1.316145 2.072949 4.848528 5.351620 15 H 4.285499 2.091840 2.416552 5.806868 6.301051 16 H 3.647981 2.092366 3.042383 4.947732 5.522254 11 12 13 14 15 11 C 0.000000 12 H 1.074597 0.000000 13 H 1.073379 1.824850 0.000000 14 C 5.642526 5.552545 6.619217 0.000000 15 H 6.619035 6.483341 7.620504 1.073378 0.000000 16 H 5.552320 5.374787 6.483405 1.074601 1.824856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558198 -0.309104 -0.539353 2 1 0 -0.426187 -1.177654 -1.179278 3 1 0 -0.451803 0.574443 -1.157652 4 6 0 0.558148 -0.308702 0.539379 5 1 0 0.426041 -1.176767 1.179964 6 1 0 0.451729 0.575317 1.156997 7 6 0 -1.929544 -0.346607 0.088804 8 1 0 -2.156861 -1.234389 0.654658 9 6 0 1.929573 -0.346702 -0.088506 10 1 0 2.156621 -1.234466 -0.654485 11 6 0 2.821272 0.617508 -0.002175 12 1 0 2.630078 1.517841 0.552446 13 1 0 3.780058 0.546972 -0.479561 14 6 0 -2.821253 0.617514 0.001851 15 1 0 -3.779825 0.547497 0.479741 16 1 0 -2.629836 1.517767 -0.552830 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4132304 1.4221000 1.3775610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2970829256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692602255 A.U. after 14 cycles Convg = 0.2283D-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 0.000004070 -0.000041836 -0.000024449 2 1 -0.000013849 0.000023336 -0.000000223 3 1 -0.000016114 0.000019316 -0.000003556 4 6 -0.000016446 0.000048229 -0.000018033 5 1 0.000011817 -0.000022810 0.000006686 6 1 0.000006454 -0.000022507 0.000011060 7 6 0.000079031 -0.000083322 0.000061301 8 1 -0.000009368 0.000002553 -0.000034629 9 6 0.000047423 0.000048036 -0.000039695 10 1 -0.000011231 0.000017902 -0.000005102 11 6 -0.000004808 -0.000039698 0.000050036 12 1 -0.000015803 0.000001707 0.000008019 13 1 0.000002919 0.000003012 0.000000817 14 6 -0.000095685 0.000083224 -0.000081901 15 1 0.000021236 -0.000024208 0.000032489 16 1 0.000010355 -0.000012933 0.000037178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095685 RMS 0.000036476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068239 RMS 0.000018721 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 6.81D-01 RLast= 8.72D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00238 0.00239 0.01257 0.02195 Eigenvalues --- 0.02685 0.02778 0.03892 0.04026 0.04375 Eigenvalues --- 0.04881 0.05311 0.05359 0.09045 0.09250 Eigenvalues --- 0.12627 0.12822 0.15713 0.15993 0.15998 Eigenvalues --- 0.16004 0.16121 0.16363 0.20221 0.21591 Eigenvalues --- 0.21964 0.22229 0.27701 0.28645 0.29275 Eigenvalues --- 0.36421 0.37121 0.37209 0.37226 0.37229 Eigenvalues --- 0.37230 0.37231 0.37253 0.37295 0.37451 Eigenvalues --- 0.60432 0.651341000.000001000.000001000.00000 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=-1.05111869D-07. Quartic linear search produced a step of -0.24181. Iteration 1 RMS(Cart)= 0.00030063 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R2 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R3 2.93358 0.00001 -0.00014 0.00021 0.00007 2.93365 R4 2.85128 0.00003 0.00013 -0.00010 0.00002 2.85130 R5 2.05393 -0.00001 0.00003 -0.00005 -0.00002 2.05391 R6 2.04777 -0.00001 -0.00002 0.00001 -0.00001 2.04776 R7 2.85123 0.00004 0.00013 -0.00009 0.00005 2.85128 R8 2.03532 -0.00001 -0.00001 -0.00001 -0.00002 2.03530 R9 2.48715 -0.00005 0.00002 -0.00012 -0.00009 2.48706 R10 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R11 2.48718 -0.00007 0.00005 -0.00017 -0.00012 2.48706 R12 2.03069 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R13 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 R14 2.02839 0.00001 -0.00001 0.00002 0.00001 2.02840 R15 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 A1 1.87937 0.00001 -0.00006 0.00014 0.00007 1.87944 A2 1.89863 -0.00003 -0.00003 -0.00018 -0.00020 1.89843 A3 1.91309 0.00000 0.00004 0.00002 0.00007 1.91315 A4 1.90252 -0.00002 0.00004 -0.00020 -0.00016 1.90236 A5 1.92522 0.00000 0.00002 0.00008 0.00010 1.92532 A6 1.94368 0.00004 -0.00002 0.00014 0.00012 1.94379 A7 1.89857 -0.00002 0.00000 -0.00018 -0.00018 1.89839 A8 1.90249 -0.00002 -0.00008 -0.00002 -0.00010 1.90239 A9 1.94385 0.00001 0.00010 -0.00013 -0.00003 1.94382 A10 1.87936 0.00001 -0.00011 0.00020 0.00008 1.87945 A11 1.91307 0.00001 0.00006 0.00001 0.00007 1.91314 A12 1.92516 0.00001 0.00002 0.00013 0.00016 1.92532 A13 2.01644 0.00001 -0.00002 0.00006 0.00004 2.01649 A14 2.17738 0.00001 0.00007 -0.00004 0.00002 2.17741 A15 2.08924 -0.00002 -0.00006 -0.00002 -0.00008 2.08916 A16 2.01646 0.00001 0.00001 0.00003 0.00004 2.01650 A17 2.17738 0.00001 0.00004 -0.00001 0.00003 2.17741 A18 2.08920 -0.00002 -0.00005 -0.00002 -0.00006 2.08914 A19 2.12598 -0.00001 -0.00002 -0.00002 -0.00004 2.12594 A20 2.12687 0.00000 0.00001 0.00001 0.00002 2.12689 A21 2.03033 0.00000 0.00001 0.00001 0.00002 2.03035 A22 2.12687 0.00001 0.00000 0.00003 0.00003 2.12690 A23 2.12598 -0.00001 -0.00001 -0.00003 -0.00005 2.12594 A24 2.03034 0.00000 0.00001 0.00000 0.00001 2.03035 D1 -1.13285 -0.00001 -0.00029 0.00007 -0.00022 -1.13307 D2 3.10562 0.00000 -0.00011 -0.00005 -0.00017 3.10546 D3 0.97752 -0.00001 -0.00016 -0.00012 -0.00028 0.97724 D4 3.10556 0.00000 -0.00023 0.00012 -0.00011 3.10545 D5 1.06085 0.00002 -0.00005 0.00000 -0.00005 1.06079 D6 -1.06725 0.00001 -0.00009 -0.00008 -0.00016 -1.06742 D7 0.97748 -0.00001 -0.00027 0.00007 -0.00020 0.97728 D8 -1.06724 0.00001 -0.00009 -0.00006 -0.00015 -1.06738 D9 3.08785 0.00000 -0.00013 -0.00013 -0.00026 3.08759 D10 0.98714 0.00000 0.00067 -0.00056 0.00011 0.98725 D11 -2.17148 -0.00002 0.00005 -0.00083 -0.00078 -2.17226 D12 3.05361 0.00002 0.00064 -0.00034 0.00030 3.05391 D13 -0.10501 0.00000 0.00001 -0.00060 -0.00059 -0.10560 D14 -1.11470 0.00001 0.00069 -0.00045 0.00025 -1.11445 D15 2.00986 -0.00001 0.00007 -0.00071 -0.00064 2.00922 D16 -1.11365 0.00000 0.00021 -0.00087 -0.00066 -1.11431 D17 2.00982 0.00000 0.00037 -0.00075 -0.00038 2.00944 D18 0.98820 -0.00002 0.00032 -0.00118 -0.00086 0.98735 D19 -2.17151 -0.00001 0.00048 -0.00106 -0.00058 -2.17209 D20 3.05462 0.00001 0.00023 -0.00085 -0.00062 3.05400 D21 -0.10509 0.00001 0.00039 -0.00073 -0.00034 -0.10543 D22 -3.12623 -0.00003 -0.00030 -0.00008 -0.00038 -3.12661 D23 0.01678 0.00004 0.00094 0.00029 0.00123 0.01801 D24 -0.00233 -0.00005 -0.00095 -0.00036 -0.00131 -0.00363 D25 3.14069 0.00002 0.00029 0.00002 0.00030 3.14099 D26 0.01771 0.00001 -0.00002 0.00024 0.00022 0.01793 D27 -3.12661 0.00000 -0.00008 0.00000 -0.00009 -3.12670 D28 3.14048 0.00002 0.00014 0.00037 0.00051 3.14099 D29 -0.00384 0.00000 0.00008 0.00012 0.00020 -0.00364 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.204913D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3162 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6801 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7836 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6118 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0062 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.3067 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3646 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.78 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0044 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.3742 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6796 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.6108 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.3035 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5335 -DE/DX = 0.0 ! ! A14 A(1,7,14) 124.7549 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.7045 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5347 -DE/DX = 0.0 ! ! A17 A(4,9,11) 124.7548 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.7025 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8099 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8607 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3292 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8605 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8098 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3296 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.9072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.9391 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 56.008 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 177.9356 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.782 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -61.1491 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 56.0056 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -61.1481 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 176.9208 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.5588 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -124.4168 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.9588 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -6.0168 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -63.8677 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 115.1567 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -63.8076 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 115.1543 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 56.62 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -124.4182 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 175.0169 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -6.0213 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -179.1199 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 0.9616 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.1334 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.9481 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 1.0148 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -179.1416 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9364 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.22 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045563 0.044026 0.104074 2 1 0 0.188713 0.145677 1.176680 3 1 0 1.019605 0.112294 -0.365873 4 6 0 -0.840088 1.217071 -0.395407 5 1 0 -1.827338 1.124255 0.049631 6 1 0 -0.954983 1.139689 -1.470152 7 6 0 -0.589089 -1.291124 -0.197867 8 1 0 -1.525438 -1.482951 0.298594 9 6 0 -0.242343 2.552702 -0.027600 10 1 0 -0.168329 2.753347 1.027991 11 6 0 0.195035 3.442814 -0.892862 12 1 0 0.138822 3.277292 -1.953146 13 1 0 0.625101 4.374723 -0.578644 14 6 0 -0.089284 -2.191158 -1.017848 15 1 0 -0.588048 -3.122106 -1.209449 16 1 0 0.841586 -2.034638 -1.531415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 H 1.083637 1.752418 0.000000 4 C 1.552383 2.162817 2.163299 0.000000 5 H 2.162780 2.508450 3.049884 1.086893 0.000000 6 H 2.163275 3.049889 2.484747 1.083635 1.752422 7 C 1.508833 2.135124 2.141426 2.528451 2.725541 8 H 2.199441 2.522256 3.076291 2.870795 2.636409 9 C 2.528573 2.725779 2.768128 1.508804 2.135095 10 H 2.870504 2.636197 3.213908 2.199424 2.522586 11 C 3.545136 3.892835 3.471311 2.504571 3.217764 12 H 3.833388 4.427789 3.648620 2.762123 3.537297 13 H 4.422319 4.599612 4.285931 3.485846 4.120040 14 C 2.504584 3.217769 2.638294 3.545020 3.892597 15 H 3.485856 4.120118 3.709112 4.422063 4.599207 16 H 2.762122 3.537485 2.449387 3.833034 4.427355 6 7 8 9 10 6 H 0.000000 7 C 2.767931 0.000000 8 H 3.214362 1.077043 0.000000 9 C 2.141359 3.863188 4.247261 0.000000 10 H 3.076270 4.247059 4.507769 1.077037 0.000000 11 C 2.638218 4.848509 5.351893 1.316161 2.072939 12 H 2.449294 4.947856 5.522681 2.092378 3.042373 13 H 3.709029 5.806985 6.301326 2.091858 2.416540 14 C 3.471103 1.316145 2.072949 4.848528 5.351620 15 H 4.285499 2.091840 2.416552 5.806868 6.301051 16 H 3.647981 2.092366 3.042383 4.947732 5.522254 11 12 13 14 15 11 C 0.000000 12 H 1.074597 0.000000 13 H 1.073379 1.824850 0.000000 14 C 5.642526 5.552545 6.619217 0.000000 15 H 6.619035 6.483341 7.620504 1.073378 0.000000 16 H 5.552320 5.374787 6.483405 1.074601 1.824856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558198 -0.309104 -0.539353 2 1 0 -0.426187 -1.177654 -1.179278 3 1 0 -0.451803 0.574443 -1.157652 4 6 0 0.558148 -0.308702 0.539379 5 1 0 0.426041 -1.176767 1.179964 6 1 0 0.451729 0.575317 1.156997 7 6 0 -1.929544 -0.346607 0.088804 8 1 0 -2.156861 -1.234389 0.654658 9 6 0 1.929573 -0.346702 -0.088506 10 1 0 2.156621 -1.234466 -0.654485 11 6 0 2.821272 0.617508 -0.002175 12 1 0 2.630078 1.517841 0.552446 13 1 0 3.780058 0.546972 -0.479561 14 6 0 -2.821253 0.617514 0.001851 15 1 0 -3.779825 0.547497 0.479741 16 1 0 -2.629836 1.517767 -0.552830 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4132304 1.4221000 1.3775610 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05384 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63383 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54878 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37324 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19668 0.27887 0.29809 0.30484 Alpha virt. eigenvalues -- 0.30701 0.33671 0.35885 0.36283 0.36850 Alpha virt. eigenvalues -- 0.38331 0.39352 0.43975 0.51374 0.52704 Alpha virt. eigenvalues -- 0.60498 0.60503 0.86232 0.89317 0.93989 Alpha virt. eigenvalues -- 0.95002 0.97507 0.99925 1.01454 1.02001 Alpha virt. eigenvalues -- 1.08621 1.10573 1.12079 1.12151 1.12712 Alpha virt. eigenvalues -- 1.16555 1.19382 1.28793 1.31662 1.34268 Alpha virt. eigenvalues -- 1.36631 1.38630 1.39100 1.41125 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47144 1.62020 1.64185 1.73399 Alpha virt. eigenvalues -- 1.73433 1.79836 1.99835 2.14836 2.23388 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464902 0.385504 0.389224 0.233675 -0.050073 -0.042652 2 H 0.385504 0.512152 -0.022519 -0.050066 -0.000965 0.003072 3 H 0.389224 -0.022519 0.488027 -0.042651 0.003073 -0.001119 4 C 0.233675 -0.050066 -0.042651 5.464920 0.385500 0.389222 5 H -0.050073 -0.000965 0.003073 0.385500 0.512169 -0.022519 6 H -0.042652 0.003072 -0.001119 0.389222 -0.022519 0.488040 7 C 0.272545 -0.048112 -0.047390 -0.081885 0.000340 0.000411 8 H -0.040304 -0.000488 0.002134 -0.000070 0.001575 0.000191 9 C -0.081852 0.000339 0.000412 0.272539 -0.048120 -0.047396 10 H -0.000069 0.001577 0.000191 -0.040306 -0.000488 0.002135 11 C 0.000821 0.000192 0.000842 -0.079772 0.000964 0.001735 12 H 0.000055 0.000004 0.000054 -0.001869 0.000058 0.002200 13 H -0.000068 0.000000 -0.000009 0.002631 -0.000062 0.000057 14 C -0.079767 0.000964 0.001737 0.000820 0.000192 0.000842 15 H 0.002631 -0.000062 0.000057 -0.000068 0.000000 -0.000009 16 H -0.001870 0.000058 0.002199 0.000055 0.000004 0.000055 7 8 9 10 11 12 1 C 0.272545 -0.040304 -0.081852 -0.000069 0.000821 0.000055 2 H -0.048112 -0.000488 0.000339 0.001577 0.000192 0.000004 3 H -0.047390 0.002134 0.000412 0.000191 0.000842 0.000054 4 C -0.081885 -0.000070 0.272539 -0.040306 -0.079772 -0.001869 5 H 0.000340 0.001575 -0.048120 -0.000488 0.000964 0.000058 6 H 0.000411 0.000191 -0.047396 0.002135 0.001735 0.002200 7 C 5.269518 0.397881 0.004571 -0.000063 -0.000035 -0.000002 8 H 0.397881 0.460060 -0.000063 0.000002 0.000000 0.000000 9 C 0.004571 -0.000063 5.269498 0.397881 0.545320 -0.054724 10 H -0.000063 0.000002 0.397881 0.460074 -0.040736 0.002313 11 C -0.000035 0.000000 0.545320 -0.040736 5.194346 0.399765 12 H -0.000002 0.000000 -0.054724 0.002313 0.399765 0.468202 13 H 0.000001 0.000000 -0.051324 -0.002132 0.396076 -0.021616 14 C 0.545316 -0.040732 -0.000035 0.000000 0.000000 0.000000 15 H -0.051327 -0.002132 0.000001 0.000000 0.000000 0.000000 16 H -0.054724 0.002313 -0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000068 -0.079767 0.002631 -0.001870 2 H 0.000000 0.000964 -0.000062 0.000058 3 H -0.000009 0.001737 0.000057 0.002199 4 C 0.002631 0.000820 -0.000068 0.000055 5 H -0.000062 0.000192 0.000000 0.000004 6 H 0.000057 0.000842 -0.000009 0.000055 7 C 0.000001 0.545316 -0.051327 -0.054724 8 H 0.000000 -0.040732 -0.002132 0.002313 9 C -0.051324 -0.000035 0.000001 -0.000002 10 H -0.002132 0.000000 0.000000 0.000000 11 C 0.396076 0.000000 0.000000 0.000000 12 H -0.021616 0.000000 0.000000 0.000000 13 H 0.466472 0.000000 0.000000 0.000000 14 C 0.000000 5.194339 0.396076 0.399768 15 H 0.000000 0.396076 0.466471 -0.021615 16 H 0.000000 0.399768 -0.021615 0.468197 Mulliken atomic charges: 1 1 C -0.452703 2 H 0.218350 3 H 0.225738 4 C -0.452675 5 H 0.218354 6 H 0.225735 7 C -0.207045 8 H 0.219632 9 C -0.207045 10 H 0.219620 11 C -0.419518 12 H 0.205561 13 H 0.209975 14 C -0.419519 15 H 0.209976 16 H 0.205564 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008615 2 H 0.000000 3 H 0.000000 4 C -0.008586 5 H 0.000000 6 H 0.000000 7 C 0.012588 8 H 0.000000 9 C 0.012575 10 H 0.000000 11 C -0.003982 12 H 0.000000 13 H 0.000000 14 C -0.003979 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2019 Z= 0.0003 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1975 YY= -37.1303 ZZ= -40.7034 XY= -0.0005 XZ= -1.8713 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1871 YY= 1.8801 ZZ= -1.6930 XY= -0.0005 XZ= -1.8713 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0086 YYY= -0.0806 ZZZ= 0.0001 XYY= -0.0017 XXY= 4.8118 XXZ= 0.0059 XZZ= -0.0021 YZZ= -0.7245 YYZ= 0.0001 XYZ= 5.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3416 YYYY= -120.6547 ZZZZ= -94.9188 XXXY= -0.0099 XXXZ= -41.6031 YYYX= 0.0019 YYYZ= 0.0024 ZZZX= -1.2376 ZZZY= -0.0016 XXYY= -185.2388 XXZZ= -198.6934 YYZZ= -33.6474 XXYZ= 0.0057 YYXZ= 1.9387 ZZXY= -0.0024 N-N= 2.132970829256D+02 E-N=-9.647747005923D+02 KE= 2.312827257656D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,5,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,9,B10,4,A9,1,D8,0 H,11,B11,9,A10,4,D9,0 H,11,B12,9,A11,4,D10,0 C,7,B13,1,A12,4,D11,0 H,14,B14,7,A13,1,D12,0 H,14,B15,7,A14,1,D13,0 Variables: B1=1.0868806 B2=1.08363673 B3=1.55238323 B4=1.08689349 B5=1.08363512 B6=1.50883267 B7=1.0770425 B8=1.50880431 B9=1.07703668 B10=1.31616096 B11=1.0745969 B12=1.07337934 B13=1.3161446 B14=1.07337791 B15=1.07460122 A1=107.6800539 A2=109.00619617 A3=108.78000844 A4=109.00443616 A5=111.36457189 A6=115.53351694 A7=111.37423669 A8=115.53466884 A9=124.75477003 A10=121.80990269 A11=121.86073538 A12=124.754934 A13=121.86051482 A14=121.80980388 D1=117.85524294 D2=177.93563072 D3=60.78198069 D4=56.00555153 D5=-63.86767801 D6=176.92080248 D7=-63.80758153 D8=115.1542849 D9=1.0148258 D10=-179.14158985 D11=115.1567055 D12=-179.11986838 D13=0.96160399 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|09-Dec-2010|0||# opt hf/3-21g geom=connectivity||react_anti||0,1|C,0.0455627909,0.044025794,0.10407 40826|H,0.1887130588,0.1456767633,1.1766804967|H,1.0196046705,0.112293 9992,-0.3658731841|C,-0.8400877977,1.2170709496,-0.3954074386|H,-1.827 3381865,1.1242554892,0.0496312203|H,-0.9549830009,1.1396888523,-1.4701 521438|C,-0.5890890302,-1.2911239537,-0.1978666985|H,-1.5254379086,-1. 4829510596,0.298594475|C,-0.2423432552,2.5527016812,-0.0275998093|H,-0 .1683290178,2.7533471391,1.0279906953|C,0.1950351288,3.4428142933,-0.8 928623991|H,0.1388220848,3.2772919729,-1.9531458272|H,0.6251008312,4.3 74722902,-0.5786442682|C,-0.0892837134,-2.1911582109,-1.0178481564|H,- 0.5880481079,-3.1221056725,-1.209449399|H,0.8415858293,-2.0346379367,- 1.5314151781||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926023|RMSD= 2.283e-009|RMSF=3.648e-005|Thermal=0.|Dipole=-0.0386847,0.0004033,0.06 93954|PG=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 13:54:40 2010.