Entering Link 1 = C:\G03W\l1.exe PID= 2624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Feb-2011 ****************************************** %chk=GAU_molNEW1.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; ------------------- Title Card Required ------------------- 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 4 B6 1 A5 3 D4 0 H 7 B7 4 A6 1 D5 0 H 7 B8 4 A7 1 D6 0 C 7 B9 4 A8 1 D7 0 H 10 B10 7 A9 4 D8 0 C 7 B11 4 A10 1 D9 0 H 12 B12 7 A11 4 D10 0 H 12 B13 7 A12 4 D11 0 C 12 B14 7 A13 4 D12 0 H 15 B15 12 A14 7 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 2.36633 B7 1.07 B8 1.07 B9 1.3552 B10 1.07 B11 2.15646 B12 1.07 B13 1.07 B14 1.3552 B15 1.07 A1 109.47122 A2 109.47123 A3 109.4712 A4 109.47123 A5 91.54071 A6 89.19681 A7 143.7476 A8 37.84866 A9 118.72373 A10 86.73352 A11 99.91254 A12 81.27138 A13 88.8018 A14 122.11006 D1 119.99998 D2 -60.00003 D3 59.99996 D4 152.07587 D5 -87.86325 D6 57.58305 D7 125.14427 D8 176.47478 D9 1.58338 D10 82.80845 D11 -158.18354 D12 -37.68982 D13 -104.64212 4 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(1,15) 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(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 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(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,15) 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(1,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A14 A(8,7,10) 120.2269 estimate D2E/DX2 ! ! A15 A(9,7,10) 119.8865 estimate D2E/DX2 ! ! A16 A(4,10,7) 109.4712 estimate D2E/DX2 ! ! A17 A(4,10,11) 131.6849 estimate D2E/DX2 ! ! A18 A(7,10,11) 118.7237 estimate D2E/DX2 ! ! A19 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.2269 estimate D2E/DX2 ! ! A21 A(14,12,15) 119.8865 estimate D2E/DX2 ! ! A22 A(1,15,12) 109.4712 estimate D2E/DX2 ! ! A23 A(1,15,16) 128.3299 estimate D2E/DX2 ! ! A24 A(12,15,16) 122.1101 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(2,1,4,10) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,10) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(15,1,4,10) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,15,12) 35.3767 estimate D2E/DX2 ! ! D11 D(2,1,15,16) -148.0372 estimate D2E/DX2 ! ! D12 D(3,1,15,12) 155.3767 estimate D2E/DX2 ! ! D13 D(3,1,15,16) -28.0372 estimate D2E/DX2 ! ! D14 D(4,1,15,12) -84.6233 estimate D2E/DX2 ! ! D15 D(4,1,15,16) 91.9628 estimate D2E/DX2 ! ! D16 D(1,4,10,7) -60.1111 estimate D2E/DX2 ! ! D17 D(1,4,10,11) 124.0293 estimate D2E/DX2 ! ! D18 D(5,4,10,7) 179.8889 estimate D2E/DX2 ! ! D19 D(5,4,10,11) 4.0293 estimate D2E/DX2 ! ! D20 D(6,4,10,7) 59.8888 estimate D2E/DX2 ! ! D21 D(6,4,10,11) -115.9707 estimate D2E/DX2 ! ! D22 D(8,7,10,4) -39.0802 estimate D2E/DX2 ! ! D23 D(8,7,10,11) 137.3946 estimate D2E/DX2 ! ! D24 D(9,7,10,4) 140.9198 estimate D2E/DX2 ! ! D25 D(9,7,10,11) -42.6054 estimate D2E/DX2 ! ! D26 D(13,12,15,1) -28.5866 estimate D2E/DX2 ! ! D27 D(13,12,15,16) 154.5749 estimate D2E/DX2 ! ! D28 D(14,12,15,1) 151.4134 estimate D2E/DX2 ! ! D29 D(14,12,15,16) -25.4251 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 -0.221560 2.131056 -0.156666 6 1 0 -0.725962 1.257406 -1.583333 7 6 0 -2.817450 0.152129 -0.453758 8 1 0 -2.641795 -0.201747 -1.448150 9 1 0 -3.500417 -0.368453 0.184561 10 6 0 -2.177889 1.257404 0.000000 11 1 0 -2.732136 1.975800 0.567113 12 6 0 -1.753161 -1.557120 0.318293 13 1 0 -1.703411 -1.290954 1.353465 14 1 0 -2.616899 -2.061659 -0.061570 15 6 0 -0.725963 -1.257404 -0.513334 16 1 0 -0.535300 -1.815830 -1.405919 --------------------------------------------------------------------- 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 2.468845 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.857808 3.206713 3.830510 2.366327 3.277661 8 H 3.019424 3.655251 3.815615 2.583296 3.601033 9 H 3.524591 3.629418 4.556509 3.290603 4.137014 10 C 2.514809 2.732978 3.444314 1.540000 2.148263 11 H 3.419060 3.408995 4.330335 2.389181 2.617432 12 C 2.366327 2.462368 3.241705 3.109387 4.021695 13 H 2.529830 2.156044 3.456477 3.306731 4.023248 14 H 3.332025 3.518387 4.181298 3.846546 4.829653 15 C 1.540000 2.148263 2.148263 2.514809 3.444314 16 H 2.358049 3.116723 2.604310 3.205907 4.151744 6 7 8 9 10 6 H 0.000000 7 C 2.621431 0.000000 8 H 2.412015 1.070000 0.000000 9 H 3.669668 1.070000 1.852234 0.000000 10 C 2.148263 1.355200 2.107479 2.103938 0.000000 11 H 3.027415 2.091705 2.968359 2.496422 1.070000 12 C 3.548644 2.156457 2.397296 2.117479 2.864131 13 H 4.009280 2.567026 3.148965 2.333789 2.924230 14 H 4.111884 2.257186 2.320020 1.925650 3.348536 15 C 2.732978 2.522826 2.378803 2.995811 2.948874 16 H 3.084252 3.160330 2.654123 3.662847 3.757589 11 12 13 14 15 11 H 0.000000 12 C 3.674483 0.000000 13 H 3.514015 1.070000 0.000000 14 H 4.087737 1.070000 1.852234 0.000000 15 C 3.955465 1.355200 2.107479 2.103938 0.000000 16 H 4.805768 2.126740 3.042068 2.490133 1.070000 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 0.069150 -1.352273 -0.268432 2 1 0 0.145497 -1.288433 -1.333793 3 1 0 0.104782 -2.378957 0.030819 4 6 0 -1.263319 -0.730219 0.188924 5 1 0 -2.077148 -1.260856 -0.259415 6 1 0 -1.339666 -0.794059 1.254285 7 6 0 -0.285276 1.420034 0.328028 8 1 0 0.006731 1.205576 1.334825 9 1 0 0.237215 2.168107 -0.230800 10 6 0 -1.314601 0.747438 -0.241773 11 1 0 -2.022938 1.293183 -0.829413 12 6 0 1.535999 0.501683 -0.371898 13 1 0 1.347874 0.498870 -1.425226 14 1 0 1.958923 1.368268 0.091856 15 6 0 1.240455 -0.588552 0.376840 16 1 0 1.744287 -0.800369 1.296724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9245103 4.0860613 2.6110524 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 235.6634494864 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) = -231.565139870 A.U. after 14 cycles Convg = 0.7022D-08 -V/T = 2.0003 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 -- -11.16911 -11.16866 -11.16221 -11.16159 -11.15835 Alpha occ. eigenvalues -- -11.13816 -1.11483 -1.02005 -0.98478 -0.84003 Alpha occ. eigenvalues -- -0.78114 -0.75078 -0.66547 -0.61452 -0.60361 Alpha occ. eigenvalues -- -0.57225 -0.55552 -0.54092 -0.50597 -0.48186 Alpha occ. eigenvalues -- -0.44717 -0.37640 -0.25679 Alpha virt. eigenvalues -- 0.13537 0.20680 0.28416 0.29879 0.31307 Alpha virt. eigenvalues -- 0.31650 0.32511 0.36196 0.37960 0.39033 Alpha virt. eigenvalues -- 0.39608 0.39841 0.45014 0.49176 0.49714 Alpha virt. eigenvalues -- 0.54637 0.58531 0.90523 0.91128 0.96892 Alpha virt. eigenvalues -- 0.98034 1.00110 1.02872 1.03966 1.05469 Alpha virt. eigenvalues -- 1.07775 1.08563 1.11212 1.16150 1.18796 Alpha virt. eigenvalues -- 1.21706 1.24822 1.28975 1.32473 1.33958 Alpha virt. eigenvalues -- 1.35051 1.38720 1.39611 1.40617 1.43692 Alpha virt. eigenvalues -- 1.45878 1.49168 1.55279 1.60981 1.66523 Alpha virt. eigenvalues -- 1.78235 1.97925 2.05831 2.26193 2.48316 Alpha virt. eigenvalues -- 2.88725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.482185 0.396011 0.384721 0.227069 -0.041835 -0.054339 2 H 0.396011 0.483727 -0.021317 -0.045852 -0.000978 0.003006 3 H 0.384721 -0.021317 0.500340 -0.042345 -0.001437 -0.000902 4 C 0.227069 -0.045852 -0.042345 5.470003 0.386975 0.391358 5 H -0.041835 -0.000978 -0.001437 0.386975 0.497286 -0.019839 6 H -0.054339 0.003006 -0.000902 0.391358 -0.019839 0.507669 7 C -0.014791 0.001450 0.000532 -0.150237 0.005077 0.004508 8 H -0.000269 0.000050 -0.000020 -0.002045 0.000035 0.003635 9 H 0.000445 -0.000057 -0.000005 0.005516 -0.000109 -0.000135 10 C -0.097154 -0.002648 0.003712 0.317491 -0.040769 -0.051048 11 H 0.000000 0.000068 0.000001 -0.018456 -0.001528 0.001468 12 C -0.146928 0.000322 0.004984 -0.005774 0.000043 -0.000051 13 H -0.004560 0.001798 0.000143 0.000085 0.000002 -0.000011 14 H 0.005009 0.000125 -0.000107 -0.000022 0.000003 0.000012 15 C 0.313800 -0.046528 -0.043377 -0.097671 0.003870 -0.007234 16 H -0.019922 0.001241 -0.000959 -0.000283 -0.000003 0.000164 7 8 9 10 11 12 1 C -0.014791 -0.000269 0.000445 -0.097154 0.000000 -0.146928 2 H 0.001450 0.000050 -0.000057 -0.002648 0.000068 0.000322 3 H 0.000532 -0.000020 -0.000005 0.003712 0.000001 0.004984 4 C -0.150237 -0.002045 0.005516 0.317491 -0.018456 -0.005774 5 H 0.005077 0.000035 -0.000109 -0.040769 -0.001528 0.000043 6 H 0.004508 0.003635 -0.000135 -0.051048 0.001468 -0.000051 7 C 5.492414 0.418809 0.373497 0.499514 -0.049735 -0.105578 8 H 0.418809 0.484543 -0.027202 -0.060633 0.002468 -0.026754 9 H 0.373497 -0.027202 0.507100 -0.056028 -0.002562 -0.007765 10 C 0.499514 -0.060633 -0.056028 5.436958 0.408237 -0.030309 11 H -0.049735 0.002468 -0.002562 0.408237 0.438326 -0.000035 12 C -0.105578 -0.026754 -0.007765 -0.030309 -0.000035 5.471492 13 H -0.007424 0.000502 -0.001472 -0.003897 0.000044 0.407106 14 H -0.008290 0.001022 -0.004852 0.001583 -0.000013 0.378625 15 C -0.068277 -0.027234 0.001581 -0.020107 -0.000131 0.512519 16 H -0.000808 -0.000400 -0.000015 -0.000001 0.000000 -0.039237 13 14 15 16 1 C -0.004560 0.005009 0.313800 -0.019922 2 H 0.001798 0.000125 -0.046528 0.001241 3 H 0.000143 -0.000107 -0.043377 -0.000959 4 C 0.000085 -0.000022 -0.097671 -0.000283 5 H 0.000002 0.000003 0.003870 -0.000003 6 H -0.000011 0.000012 -0.007234 0.000164 7 C -0.007424 -0.008290 -0.068277 -0.000808 8 H 0.000502 0.001022 -0.027234 -0.000400 9 H -0.001472 -0.004852 0.001581 -0.000015 10 C -0.003897 0.001583 -0.020107 -0.000001 11 H 0.000044 -0.000013 -0.000131 0.000000 12 C 0.407106 0.378625 0.512519 -0.039237 13 H 0.440041 -0.021913 -0.051958 0.001746 14 H -0.021913 0.491863 -0.057534 -0.001658 15 C -0.051958 -0.057534 5.442651 0.405010 16 H 0.001746 -0.001658 0.405010 0.426149 Mulliken atomic charges: 1 1 C -0.429442 2 H 0.229582 3 H 0.216037 4 C -0.435811 5 H 0.213205 6 H 0.221738 7 C -0.390661 8 H 0.233492 9 H 0.212064 10 C -0.304901 11 H 0.221846 12 C -0.412659 13 H 0.239768 14 H 0.216149 15 C -0.259380 16 H 0.228975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016177 2 H 0.000000 3 H 0.000000 4 C -0.000868 5 H 0.000000 6 H 0.000000 7 C 0.054895 8 H 0.000000 9 H 0.000000 10 C -0.083056 11 H 0.000000 12 C 0.043257 13 H 0.000000 14 H 0.000000 15 C -0.030405 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 548.8812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6088 Y= 0.0353 Z= 0.0988 Tot= 0.6178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4096 YY= -38.9135 ZZ= -37.5375 XY= 2.3018 XZ= 1.9215 YZ= -1.2804 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1227 YY= 0.3734 ZZ= 1.7493 XY= 2.3018 XZ= 1.9215 YZ= -1.2804 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0918 YYY= -1.1037 ZZZ= 0.7416 XYY= 2.3211 XXY= 1.4253 XXZ= 0.0097 XZZ= 2.9431 YZZ= -0.6447 YYZ= -1.4432 XYZ= 0.2969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.4075 YYYY= -305.3444 ZZZZ= -89.6447 XXXY= 5.2379 XXXZ= 15.2901 YYYX= 8.4608 YYYZ= -7.1611 ZZZX= 0.3578 ZZZY= -0.9250 XXYY= -108.9254 XXZZ= -72.1886 YYZZ= -66.5460 XXYZ= -5.3488 YYXZ= 5.5158 ZZXY= 0.2086 N-N= 2.356634494864D+02 E-N=-1.009819057226D+03 KE= 2.315022034877D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014440506 -0.038268671 -0.023558187 2 1 0.001284409 -0.000059306 0.007295182 3 1 0.012224709 0.006548316 -0.000591031 4 6 -0.032633334 0.037054775 0.006599586 5 1 0.010096895 0.008496325 -0.000916570 6 1 0.004709077 0.000646019 -0.010682271 7 6 -0.020310404 0.049232040 0.008569013 8 1 0.000199081 -0.010789467 0.006700902 9 1 -0.035168340 0.017343869 -0.016583895 10 6 -0.000106857 -0.031864662 -0.043517188 11 1 0.020785256 -0.003377398 0.025806785 12 6 0.035649011 -0.032836271 -0.030634979 13 1 -0.011101886 0.008247137 -0.002796389 14 1 0.007459656 -0.028112960 0.012197640 15 6 -0.003374991 0.001370198 0.073229104 16 1 -0.004152790 0.016370058 -0.011117702 ------------------------------------------------------------------- Cartesian Forces: Max 0.073229104 RMS 0.022563373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.200700094 RMS 0.050862987 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 0.01042 0.01132 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 0.15963 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22002 0.22002 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=-3.36860519D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.26483261 RMS(Int)= 0.01020052 Iteration 2 RMS(Cart)= 0.02734843 RMS(Int)= 0.00064983 Iteration 3 RMS(Cart)= 0.00035475 RMS(Int)= 0.00063935 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00063935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00730 0.00000 0.00378 0.00378 2.02579 R2 2.02201 0.01172 0.00000 0.00608 0.00608 2.02808 R3 2.91018 0.08722 0.00000 0.05155 0.05155 2.96173 R4 2.91018 0.00338 0.00000 0.00200 0.00200 2.91218 R5 2.02201 0.01139 0.00000 0.00591 0.00591 2.02791 R6 2.02201 0.01068 0.00000 0.00554 0.00554 2.02755 R7 2.91018 0.02628 0.00000 0.01553 0.01553 2.92571 R8 2.02201 -0.00263 0.00000 -0.00136 -0.00136 2.02065 R9 2.02201 0.00412 0.00000 0.00213 0.00213 2.02414 R10 2.56096 -0.01897 0.00000 -0.00796 -0.00796 2.55300 R11 2.02201 0.00064 0.00000 0.00033 0.00033 2.02234 R12 2.02201 -0.00117 0.00000 -0.00061 -0.00061 2.02140 R13 2.02201 0.00290 0.00000 0.00151 0.00151 2.02351 R14 2.56096 -0.02563 0.00000 -0.01076 -0.01076 2.55020 R15 2.02201 -0.00001 0.00000 0.00000 0.00000 2.02200 A1 1.91063 0.02349 0.00000 0.00930 0.00784 1.91848 A2 1.91063 -0.02919 0.00000 -0.01366 -0.01458 1.89606 A3 1.91063 -0.05035 0.00000 -0.02927 -0.03073 1.87990 A4 1.91063 -0.07383 0.00000 -0.05296 -0.05218 1.85845 A5 1.91063 -0.05603 0.00000 -0.03807 -0.03676 1.87387 A6 1.91063 0.18590 0.00000 0.12467 0.12495 2.03558 A7 1.91063 -0.08138 0.00000 -0.05883 -0.05778 1.85285 A8 1.91063 -0.03009 0.00000 -0.01335 -0.01464 1.89599 A9 1.91063 0.20070 0.00000 0.13466 0.13490 2.04554 A10 1.91063 0.02459 0.00000 0.00933 0.00765 1.91828 A11 1.91063 -0.06210 0.00000 -0.04269 -0.04101 1.86963 A12 1.91063 -0.05171 0.00000 -0.02912 -0.03102 1.87962 A13 2.09241 -0.01070 0.00000 -0.00792 -0.00804 2.08437 A14 2.09836 0.00752 0.00000 0.00556 0.00544 2.10379 A15 2.09241 0.00318 0.00000 0.00236 0.00223 2.09465 A16 1.91063 0.13125 0.00000 0.08649 0.08639 1.99702 A17 2.29834 -0.08260 0.00000 -0.05607 -0.05614 2.24220 A18 2.07212 -0.05022 0.00000 -0.03213 -0.03226 2.03986 A19 2.09241 -0.00939 0.00000 -0.00695 -0.00699 2.08543 A20 2.09836 0.00339 0.00000 0.00251 0.00247 2.10083 A21 2.09241 0.00600 0.00000 0.00444 0.00440 2.09682 A22 1.91063 0.09015 0.00000 0.05965 0.05953 1.97016 A23 2.23978 -0.05371 0.00000 -0.03604 -0.03617 2.20361 A24 2.13122 -0.03498 0.00000 -0.02210 -0.02222 2.10901 D1 1.04720 -0.00595 0.00000 -0.00589 -0.00671 1.04048 D2 3.14159 -0.04410 0.00000 -0.03867 -0.03891 3.10268 D3 -1.04720 -0.00296 0.00000 -0.00005 0.00071 -1.04649 D4 -1.04720 0.02837 0.00000 0.02352 0.02220 -1.02499 D5 1.04720 -0.00978 0.00000 -0.00926 -0.00999 1.03720 D6 3.14159 0.03136 0.00000 0.02936 0.02963 -3.11197 D7 3.14159 0.02835 0.00000 0.02623 0.02621 -3.11539 D8 -1.04720 -0.00979 0.00000 -0.00654 -0.00599 -1.05319 D9 1.04720 0.03135 0.00000 0.03208 0.03363 1.08083 D10 0.61744 -0.00451 0.00000 -0.01074 -0.01102 0.60642 D11 -2.58374 0.02319 0.00000 0.01826 0.01781 -2.56593 D12 2.71184 -0.04088 0.00000 -0.04059 -0.04010 2.67173 D13 -0.48934 -0.01318 0.00000 -0.01159 -0.01127 -0.50061 D14 -1.47696 -0.05177 0.00000 -0.05243 -0.05239 -1.52934 D15 1.60505 -0.02407 0.00000 -0.02343 -0.02355 1.58150 D16 -1.04914 -0.06094 0.00000 -0.06232 -0.06232 -1.11146 D17 2.16472 -0.03377 0.00000 -0.03302 -0.03328 2.13144 D18 3.13965 -0.04614 0.00000 -0.04659 -0.04597 3.09368 D19 0.07033 -0.01897 0.00000 -0.01729 -0.01693 0.05340 D20 1.04526 -0.00656 0.00000 -0.01404 -0.01427 1.03098 D21 -2.02407 0.02060 0.00000 0.01526 0.01477 -2.00930 D22 -0.68208 0.02045 0.00000 0.02103 0.02124 -0.66083 D23 2.39799 -0.00550 0.00000 -0.00590 -0.00612 2.39187 D24 2.45952 0.04963 0.00000 0.05052 0.05074 2.51025 D25 -0.74360 0.02368 0.00000 0.02359 0.02337 -0.72023 D26 -0.49893 0.02323 0.00000 0.02411 0.02424 -0.47469 D27 2.69784 -0.00128 0.00000 -0.00193 -0.00206 2.69578 D28 2.64266 0.03896 0.00000 0.04002 0.04015 2.68281 D29 -0.44375 0.01445 0.00000 0.01398 0.01385 -0.42990 Item Value Threshold Converged? Maximum Force 0.200700 0.000450 NO RMS Force 0.050863 0.000300 NO Maximum Displacement 0.898839 0.001800 NO RMS Displacement 0.285532 0.001200 NO Predicted change in Energy=-1.161718D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013386 -0.037553 -0.002123 2 1 0 0.000611 -0.031411 1.069770 3 1 0 0.988114 0.033220 -0.381308 4 6 0 -0.768968 1.241944 -0.500470 5 1 0 -0.222856 2.080904 -0.113808 6 1 0 -0.748910 1.255900 -1.573122 7 6 0 -3.078898 0.457315 -0.515883 8 1 0 -2.963275 0.063901 -1.503414 9 1 0 -3.882833 0.107192 0.099276 10 6 0 -2.241913 1.412466 -0.055115 11 1 0 -2.683626 2.221530 0.488560 12 6 0 -1.536448 -1.868625 0.373075 13 1 0 -1.540096 -1.592864 1.406591 14 1 0 -2.288282 -2.535118 0.002751 15 6 0 -0.582007 -1.396134 -0.455759 16 1 0 -0.306328 -1.934636 -1.338318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072001 0.000000 3 H 1.073216 1.756407 0.000000 4 C 1.567279 2.163178 2.136013 0.000000 5 H 2.131715 2.431598 2.393954 1.073125 0.000000 6 H 2.163805 3.033781 2.435697 1.072931 1.756975 7 C 3.147413 3.498075 4.091278 2.439602 3.309786 8 H 3.311497 3.926191 4.107741 2.684896 3.675486 9 H 3.873480 4.005272 4.895156 3.368013 4.163697 10 C 2.659265 2.894660 3.527293 1.548220 2.127637 11 H 3.531912 3.552278 4.362000 2.367210 2.537323 12 C 2.411082 2.494652 3.249542 3.320805 4.190627 13 H 2.595055 2.219316 3.497510 3.502522 4.188473 14 H 3.378314 3.556136 4.180745 4.102163 5.058381 15 C 1.541057 2.128180 2.124588 2.645073 3.512223 16 H 2.338837 3.084698 2.542421 3.317633 4.198923 6 7 8 9 10 6 H 0.000000 7 C 2.680362 0.000000 8 H 2.515778 1.069279 0.000000 9 H 3.733353 1.071129 1.848262 0.000000 10 C 2.134928 1.350987 2.106315 2.102427 0.000000 11 H 2.987659 2.068237 2.949835 2.461721 1.070177 12 C 3.764380 2.929060 3.048229 3.079665 3.383280 13 H 4.197633 3.204224 3.638466 3.176111 3.414841 14 H 4.384616 3.138265 3.078806 3.087670 3.948280 15 C 2.882645 3.110201 2.983240 3.669264 3.286949 16 H 3.229633 3.752995 3.328780 4.362009 4.073842 11 12 13 14 15 11 H 0.000000 12 C 4.249555 0.000000 13 H 4.086569 1.069679 0.000000 14 H 4.797708 1.070797 1.848889 0.000000 15 C 4.289060 1.349507 2.103564 2.102115 0.000000 16 H 5.124719 2.108653 3.028782 2.467222 1.069997 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 0.624409 -1.199775 -0.210217 2 1 0 0.724038 -1.145579 -1.276202 3 1 0 0.971154 -2.152599 0.141476 4 6 0 -0.897430 -1.117828 0.155374 5 1 0 -1.366894 -1.950890 -0.331666 6 1 0 -0.999915 -1.211417 1.219290 7 6 0 -1.225505 1.295418 0.297755 8 1 0 -0.914647 1.300864 1.320837 9 1 0 -1.213778 2.209385 -0.260676 10 6 0 -1.662496 0.155500 -0.280858 11 1 0 -2.529556 0.230643 -0.903624 12 6 0 1.614431 0.994039 -0.352879 13 1 0 1.462399 0.942999 -1.410468 14 1 0 1.840332 1.936608 0.102244 15 6 0 1.540783 -0.122400 0.401648 16 1 0 2.061714 -0.189735 1.333845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8876777 3.0758931 2.1438832 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 224.0525495758 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) = -231.614049637 A.U. after 14 cycles Convg = 0.8892D-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 0.008117694 -0.022474376 -0.015026015 2 1 0.002794944 0.001543009 0.007379677 3 1 0.010740299 0.008611451 0.002570925 4 6 -0.021668573 0.022855895 -0.000369357 5 1 0.009978001 0.006817503 -0.003871283 6 1 0.005539174 0.001591228 -0.009297280 7 6 0.005479941 0.028763342 0.014775112 8 1 0.012415934 -0.024306133 0.008383507 9 1 -0.021601886 0.013780784 -0.013253075 10 6 -0.005985644 -0.048333556 -0.034324782 11 1 0.019245696 -0.005449551 0.029234573 12 6 0.023537472 -0.006160250 -0.033840371 13 1 -0.014601957 0.012166429 -0.001808472 14 1 0.005716540 -0.017215259 0.009118134 15 6 -0.033857484 0.013202445 0.052797006 16 1 -0.005850151 0.014607039 -0.012468299 ------------------------------------------------------------------- Cartesian Forces: Max 0.052797006 RMS 0.018754615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043244529 RMS 0.012721225 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= 4.21D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 1.000 Quartic linear search produced a step of 1.00046. Iteration 1 RMS(Cart)= 0.26317348 RMS(Int)= 0.01001180 Iteration 2 RMS(Cart)= 0.02461513 RMS(Int)= 0.00128749 Iteration 3 RMS(Cart)= 0.00034499 RMS(Int)= 0.00128286 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02579 0.00742 0.00378 0.00000 0.00378 2.02957 R2 2.02808 0.00968 0.00608 0.00000 0.00608 2.03417 R3 2.96173 -0.00236 0.05157 0.00000 0.05157 3.01330 R4 2.91218 -0.00945 0.00200 0.00000 0.00200 2.91418 R5 2.02791 0.00901 0.00591 0.00000 0.00591 2.03382 R6 2.02755 0.00942 0.00554 0.00000 0.00554 2.03309 R7 2.92571 -0.01162 0.01554 0.00000 0.01554 2.94125 R8 2.02065 0.00254 -0.00136 0.00000 -0.00136 2.01928 R9 2.02414 0.00410 0.00213 0.00000 0.00213 2.02628 R10 2.55300 -0.01398 -0.00796 0.00000 -0.00796 2.54503 R11 2.02234 0.00279 0.00033 0.00000 0.00033 2.02267 R12 2.02140 0.00144 -0.00061 0.00000 -0.00061 2.02079 R13 2.02351 0.00355 0.00151 0.00000 0.00151 2.02502 R14 2.55020 -0.02273 -0.01076 0.00000 -0.01076 2.53944 R15 2.02200 0.00143 0.00000 0.00000 0.00000 2.02200 A1 1.91848 -0.00301 0.00785 0.00000 0.00494 1.92341 A2 1.89606 0.00272 -0.01458 0.00000 -0.01658 1.87947 A3 1.87990 0.00244 -0.03075 0.00000 -0.03366 1.84624 A4 1.85845 -0.00421 -0.05221 0.00000 -0.05050 1.80795 A5 1.87387 0.00773 -0.03678 0.00000 -0.03413 1.83974 A6 2.03558 -0.00581 0.12500 0.00000 0.12534 2.16092 A7 1.85285 -0.00151 -0.05781 0.00000 -0.05550 1.79735 A8 1.89599 0.00312 -0.01465 0.00000 -0.01745 1.87854 A9 2.04554 -0.00978 0.13497 0.00000 0.13518 2.18072 A10 1.91828 -0.00429 0.00766 0.00000 0.00428 1.92257 A11 1.86963 0.00621 -0.04103 0.00000 -0.03759 1.83203 A12 1.87962 0.00601 -0.03103 0.00000 -0.03481 1.84481 A13 2.08437 -0.00894 -0.00805 0.00000 -0.00829 2.07608 A14 2.10379 0.00360 0.00544 0.00000 0.00520 2.10899 A15 2.09465 0.00535 0.00223 0.00000 0.00199 2.09664 A16 1.99702 0.03568 0.08643 0.00000 0.08625 2.08327 A17 2.24220 -0.03633 -0.05616 0.00000 -0.05628 2.18592 A18 2.03986 0.00065 -0.03227 0.00000 -0.03249 2.00737 A19 2.08543 -0.00783 -0.00699 0.00000 -0.00706 2.07836 A20 2.10083 0.00208 0.00248 0.00000 0.00240 2.10323 A21 2.09682 0.00575 0.00441 0.00000 0.00434 2.10115 A22 1.97016 0.04324 0.05956 0.00000 0.05931 2.02947 A23 2.20361 -0.03089 -0.03619 0.00000 -0.03643 2.16718 A24 2.10901 -0.01227 -0.02223 0.00000 -0.02247 2.08653 D1 1.04048 0.00057 -0.00672 0.00000 -0.00828 1.03220 D2 3.10268 -0.00368 -0.03893 0.00000 -0.03929 3.06339 D3 -1.04649 -0.00016 0.00071 0.00000 0.00218 -1.04431 D4 -1.02499 0.00499 0.02221 0.00000 0.01964 -1.00535 D5 1.03720 0.00074 -0.01000 0.00000 -0.01137 1.02583 D6 -3.11197 0.00426 0.02964 0.00000 0.03010 -3.08187 D7 -3.11539 0.00186 0.02622 0.00000 0.02613 -3.08926 D8 -1.05319 -0.00239 -0.00599 0.00000 -0.00488 -1.05807 D9 1.08083 0.00113 0.03365 0.00000 0.03659 1.11741 D10 0.60642 -0.00289 -0.01103 0.00000 -0.01164 0.59478 D11 -2.56593 -0.00003 0.01782 0.00000 0.01691 -2.54902 D12 2.67173 -0.00103 -0.04012 0.00000 -0.03921 2.63252 D13 -0.50061 0.00182 -0.01127 0.00000 -0.01066 -0.51127 D14 -1.52934 -0.00438 -0.05241 0.00000 -0.05226 -1.58161 D15 1.58150 -0.00152 -0.02356 0.00000 -0.02372 1.55778 D16 -1.11146 -0.00438 -0.06235 0.00000 -0.06226 -1.17372 D17 2.13144 -0.00506 -0.03329 0.00000 -0.03366 2.09778 D18 3.09368 -0.00090 -0.04599 0.00000 -0.04485 3.04883 D19 0.05340 -0.00157 -0.01694 0.00000 -0.01625 0.03715 D20 1.03098 -0.00228 -0.01428 0.00000 -0.01483 1.01616 D21 -2.00930 -0.00295 0.01478 0.00000 0.01377 -1.99553 D22 -0.66083 0.02527 0.02125 0.00000 0.02163 -0.63920 D23 2.39187 0.02326 -0.00612 0.00000 -0.00649 2.38538 D24 2.51025 0.02514 0.05076 0.00000 0.05113 2.56138 D25 -0.72023 0.02313 0.02338 0.00000 0.02300 -0.69723 D26 -0.47469 0.01721 0.02425 0.00000 0.02449 -0.45020 D27 2.69578 0.01498 -0.00206 0.00000 -0.00229 2.69349 D28 2.68281 0.01754 0.04017 0.00000 0.04040 2.72322 D29 -0.42990 0.01530 0.01386 0.00000 0.01362 -0.41628 Item Value Threshold Converged? Maximum Force 0.043245 0.000450 NO RMS Force 0.012721 0.000300 NO Maximum Displacement 0.956997 0.001800 NO RMS Displacement 0.280408 0.001200 NO Predicted change in Energy=-4.422875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053622 -0.093143 -0.004196 2 1 0 -0.026157 -0.079494 1.069370 3 1 0 0.936051 0.048416 -0.403217 4 6 0 -0.841040 1.207342 -0.485207 5 1 0 -0.256713 2.010720 -0.071123 6 1 0 -0.799586 1.234520 -1.559927 7 6 0 -3.309926 0.775724 -0.586562 8 1 0 -3.260576 0.361113 -1.570168 9 1 0 -4.191842 0.613613 0.001386 10 6 0 -2.313311 1.547177 -0.111782 11 1 0 -2.630733 2.424613 0.412628 12 6 0 -1.302610 -2.158971 0.433309 13 1 0 -1.357279 -1.884641 1.465434 14 1 0 -1.915184 -2.961704 0.074581 15 6 0 -0.451370 -1.530824 -0.395335 16 1 0 -0.095203 -2.036428 -1.268490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074004 0.000000 3 H 1.076434 1.763723 0.000000 4 C 1.594572 2.176394 2.123178 0.000000 5 H 2.114702 2.392254 2.320261 1.076252 0.000000 6 H 2.177028 3.039413 2.399428 1.075863 1.764578 7 C 3.420175 3.775797 4.311718 2.508380 3.333617 8 H 3.597661 4.197947 4.367062 2.783415 3.740525 9 H 4.198142 4.355906 5.174789 3.437610 4.176411 10 C 2.794355 3.045037 3.590205 1.556444 2.108583 11 H 3.626891 3.672285 4.362782 2.343258 2.457905 12 C 2.453371 2.521533 3.253296 3.519771 4.328357 13 H 2.658721 2.277565 3.533826 3.692135 4.329675 14 H 3.420565 3.586804 4.173566 4.341440 5.243735 15 C 1.542115 2.105356 2.102141 2.767214 3.561676 16 H 2.318734 3.049581 2.481684 3.419335 4.223645 6 7 8 9 10 6 H 0.000000 7 C 2.731253 0.000000 8 H 2.611401 1.068559 0.000000 9 H 3.785582 1.072259 1.844125 0.000000 10 C 2.118076 1.346773 2.104981 2.100768 0.000000 11 H 2.942856 2.044142 2.930224 2.426088 1.070353 12 C 3.967595 3.698904 3.768073 4.027585 3.879971 13 H 4.380981 3.886008 4.228572 4.052092 3.896021 14 H 4.639447 4.043610 3.944159 4.239271 4.530259 15 C 3.020704 3.678053 3.584870 4.329795 3.608506 16 H 3.358599 4.325236 3.982311 5.041602 4.370378 11 12 13 14 15 11 H 0.000000 12 C 4.772167 0.000000 13 H 4.615166 1.069358 0.000000 14 H 5.444143 1.071594 1.845480 0.000000 15 C 4.587800 1.343812 2.099600 2.100237 0.000000 16 H 5.399626 2.090208 3.014998 2.443830 1.069995 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 0.746005 -1.094541 -0.166738 2 1 0 0.876970 -1.057872 -1.232096 3 1 0 1.085581 -2.041110 0.217193 4 6 0 -0.820923 -1.110924 0.128432 5 1 0 -1.154533 -1.995646 -0.385660 6 1 0 -0.951376 -1.227611 1.189962 7 6 0 -1.732590 1.221749 0.267962 8 1 0 -1.472554 1.328936 1.298840 9 1 0 -1.976811 2.098111 -0.299562 10 6 0 -1.820313 0.003181 -0.298777 11 1 0 -2.666228 -0.138301 -0.939143 12 6 0 1.913711 1.056829 -0.331356 13 1 0 1.775997 1.028672 -1.391435 14 1 0 2.238907 1.968935 0.127582 15 6 0 1.717246 -0.045563 0.411586 16 1 0 2.225230 -0.148496 1.347666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1537971 2.3390526 1.7843436 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 215.9421353739 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) = -231.613351312 A.U. after 14 cycles Convg = 0.2590D-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 0.006033704 -0.015551060 -0.003700956 2 1 0.004413066 0.003996320 0.006944045 3 1 0.008454470 0.009726422 0.005170014 4 6 -0.016570027 0.017479567 -0.009981595 5 1 0.009440709 0.004909721 -0.006443252 6 1 0.007960575 0.002148414 -0.007850892 7 6 0.015156299 0.019017760 0.010486903 8 1 0.009179397 -0.029340064 0.007211670 9 1 -0.015474023 0.018335558 -0.013449740 10 6 -0.009904682 -0.046509772 -0.021530321 11 1 0.017098665 -0.007376762 0.031421989 12 6 0.019859811 0.002008635 -0.026709840 13 1 -0.016931966 0.010661916 -0.000718478 14 1 0.009622029 -0.014330132 0.008471850 15 6 -0.040202948 0.012205255 0.034415295 16 1 -0.008135080 0.012618224 -0.013736693 ------------------------------------------------------------------- Cartesian Forces: Max 0.046509772 RMS 0.016641234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049106559 RMS 0.014314874 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 2 Eigenvalues --- 0.00237 0.00237 0.00247 0.01131 0.01170 Eigenvalues --- 0.02624 0.02682 0.02685 0.02701 0.02936 Eigenvalues --- 0.03140 0.05195 0.05216 0.10793 0.10980 Eigenvalues --- 0.13744 0.13880 0.15656 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.22001 0.22088 Eigenvalues --- 0.22323 0.26045 0.28401 0.28519 0.31753 Eigenvalues --- 0.37186 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37566 Eigenvalues --- 0.53729 0.539461000.000001000.000001000.00000 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=-6.21169996D-02. Quartic linear search produced a step of -0.56981. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.17758809 RMS(Int)= 0.00359470 Iteration 2 RMS(Cart)= 0.00743847 RMS(Int)= 0.00025139 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00025114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00710 -0.00216 0.00704 0.00489 2.03446 R2 2.03417 0.00714 -0.00346 0.00854 0.00508 2.03924 R3 3.01330 -0.02268 -0.02939 -0.01122 -0.04061 2.97270 R4 2.91418 -0.01280 -0.00114 -0.01269 -0.01383 2.90034 R5 2.03382 0.00631 -0.00337 0.00785 0.00449 2.03831 R6 2.03309 0.00820 -0.00316 0.00869 0.00553 2.03862 R7 2.94125 -0.02181 -0.00886 -0.01807 -0.02692 2.91433 R8 2.01928 0.00517 0.00078 0.00325 0.00402 2.02331 R9 2.02628 0.00258 -0.00122 0.00349 0.00227 2.02855 R10 2.54503 -0.01265 0.00454 -0.00946 -0.00492 2.54011 R11 2.02267 0.00428 -0.00019 0.00313 0.00294 2.02562 R12 2.02079 0.00291 0.00035 0.00183 0.00218 2.02297 R13 2.02502 0.00240 -0.00086 0.00307 0.00221 2.02723 R14 2.53944 -0.01886 0.00613 -0.01502 -0.00889 2.53055 R15 2.02200 0.00254 0.00000 0.00171 0.00171 2.02371 A1 1.92341 -0.00778 -0.00281 -0.00834 -0.01129 1.91212 A2 1.87947 0.01063 0.00945 0.00534 0.01512 1.89459 A3 1.84624 0.01498 0.01918 0.01088 0.02998 1.87622 A4 1.80795 0.00592 0.02877 -0.00447 0.02483 1.83278 A5 1.83974 0.01922 0.01945 0.02428 0.04329 1.88303 A6 2.16092 -0.04238 -0.07142 -0.02775 -0.09900 2.06192 A7 1.79735 0.01078 0.03162 0.00124 0.03321 1.83056 A8 1.87854 0.01124 0.00994 0.00641 0.01700 1.89554 A9 2.18072 -0.04911 -0.07703 -0.03496 -0.11170 2.06902 A10 1.92257 -0.00923 -0.00244 -0.01072 -0.01339 1.90918 A11 1.83203 0.01763 0.02142 0.01887 0.03983 1.87186 A12 1.84481 0.01932 0.01983 0.01861 0.03854 1.88335 A13 2.07608 -0.00716 0.00472 -0.01545 -0.01075 2.06533 A14 2.10899 0.00419 -0.00296 0.00705 0.00406 2.11305 A15 2.09664 0.00315 -0.00113 0.00886 0.00770 2.10433 A16 2.08327 0.00990 -0.04914 0.03935 -0.00982 2.07345 A17 2.18592 -0.02410 0.03207 -0.05439 -0.02239 2.16353 A18 2.00737 0.01447 0.01851 0.01588 0.03440 2.04177 A19 2.07836 -0.00659 0.00402 -0.01380 -0.00978 2.06859 A20 2.10323 0.00238 -0.00137 0.00403 0.00266 2.10589 A21 2.10115 0.00424 -0.00247 0.00984 0.00737 2.10853 A22 2.02947 0.02597 -0.03380 0.05497 0.02123 2.05070 A23 2.16718 -0.02224 0.02076 -0.04478 -0.02396 2.14322 A24 2.08653 -0.00373 0.01280 -0.01018 0.00268 2.08922 D1 1.03220 0.00138 0.00472 0.00455 0.00940 1.04161 D2 3.06339 0.00069 0.02239 -0.00430 0.01791 3.08130 D3 -1.04431 -0.00104 -0.00124 0.00005 -0.00142 -1.04573 D4 -1.00535 0.00279 -0.01119 0.01386 0.00317 -1.00218 D5 1.02583 0.00210 0.00648 0.00501 0.01168 1.03751 D6 -3.08187 0.00037 -0.01715 0.00935 -0.00766 -3.08952 D7 -3.08926 -0.00116 -0.01489 0.00280 -0.01205 -3.10130 D8 -1.05807 -0.00185 0.00278 -0.00605 -0.00354 -1.06161 D9 1.11741 -0.00358 -0.02085 -0.00170 -0.02287 1.09454 D10 0.59478 -0.00416 0.00663 -0.01033 -0.00403 0.59074 D11 -2.54902 -0.00333 -0.00963 -0.00265 -0.01249 -2.56150 D12 2.63252 0.00255 0.02234 -0.00381 0.01897 2.65150 D13 -0.51127 0.00338 0.00607 0.00387 0.01052 -0.50075 D14 -1.58161 -0.00047 0.02978 -0.00665 0.02283 -1.55878 D15 1.55778 0.00036 0.01351 0.00103 0.01438 1.57216 D16 -1.17372 0.00224 0.03548 -0.00582 0.02945 -1.14427 D17 2.09778 -0.00155 0.01918 -0.01553 0.00382 2.10160 D18 3.04883 0.00390 0.02555 -0.00157 0.02422 3.07306 D19 0.03715 0.00011 0.00926 -0.01128 -0.00141 0.03574 D20 1.01616 -0.00205 0.00845 -0.00609 0.00175 1.01791 D21 -1.99553 -0.00584 -0.00785 -0.01580 -0.02387 -2.01940 D22 -0.63920 0.02644 -0.01233 0.11547 0.10284 -0.53636 D23 2.38538 0.02705 0.00370 0.11882 0.12282 2.50820 D24 2.56138 0.02310 -0.02913 0.10666 0.07722 2.63860 D25 -0.69723 0.02370 -0.01311 0.11000 0.09720 -0.60003 D26 -0.45020 0.01728 -0.01395 0.07938 0.06532 -0.38487 D27 2.69349 0.01652 0.00131 0.07213 0.07354 2.76703 D28 2.72322 0.01629 -0.02302 0.07709 0.05397 2.77718 D29 -0.41628 0.01552 -0.00776 0.06984 0.06218 -0.35410 Item Value Threshold Converged? Maximum Force 0.049107 0.000450 NO RMS Force 0.014315 0.000300 NO Maximum Displacement 0.555552 0.001800 NO RMS Displacement 0.180328 0.001200 NO Predicted change in Energy=-2.526524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021709 -0.040280 0.006236 2 1 0 -0.004989 -0.014754 1.082393 3 1 0 0.983389 0.061405 -0.373159 4 6 0 -0.784013 1.234093 -0.512855 5 1 0 -0.219183 2.069690 -0.130524 6 1 0 -0.748424 1.241093 -1.591035 7 6 0 -3.178865 0.565384 -0.511468 8 1 0 -3.076983 0.067128 -1.453664 9 1 0 -4.057496 0.372728 0.074375 10 6 0 -2.251416 1.440117 -0.085473 11 1 0 -2.602066 2.293734 0.459845 12 6 0 -1.467977 -1.995674 0.368657 13 1 0 -1.568486 -1.708510 1.395022 14 1 0 -2.108230 -2.767513 -0.012352 15 6 0 -0.547209 -1.419540 -0.414584 16 1 0 -0.215443 -1.921068 -1.300714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076590 0.000000 3 H 1.079121 1.761057 0.000000 4 C 1.573083 2.170557 2.125659 0.000000 5 H 2.123598 2.421146 2.353351 1.078625 0.000000 6 H 2.172857 3.045828 2.423647 1.078790 1.760614 7 C 3.256145 3.598673 4.194936 2.486461 3.341822 8 H 3.387853 3.984400 4.201684 2.739460 3.732020 9 H 4.057437 4.193931 5.070279 3.435473 4.201703 10 C 2.677981 2.920102 3.528112 1.542197 2.127995 11 H 3.508793 3.530084 4.304960 2.318254 2.465130 12 C 2.458985 2.563943 3.284975 3.417055 4.282038 13 H 2.665377 2.326171 3.573671 3.593648 4.292167 14 H 3.433907 3.633150 4.206075 4.244632 5.194323 15 C 1.534796 2.123292 2.130175 2.665989 3.516107 16 H 2.298481 3.059008 2.495547 3.301369 4.158787 6 7 8 9 10 6 H 0.000000 7 C 2.743919 0.000000 8 H 2.611370 1.070687 0.000000 9 H 3.804944 1.073461 1.841113 0.000000 10 C 2.136659 1.344169 2.106799 2.103995 0.000000 11 H 2.958065 2.064786 2.974027 2.440723 1.071910 12 C 3.851599 3.203244 3.188245 3.521581 3.553121 13 H 4.276587 3.376184 3.680145 3.502974 3.545717 14 H 4.517768 3.536039 3.324312 3.697062 4.210700 15 C 2.916075 3.297714 3.112816 3.971575 3.345186 16 H 3.219879 3.948066 3.487797 4.681211 4.113339 11 12 13 14 15 11 H 0.000000 12 C 4.437736 0.000000 13 H 4.238019 1.070509 0.000000 14 H 5.107158 1.072766 1.842149 0.000000 15 C 4.333066 1.339108 2.097900 2.101335 0.000000 16 H 5.153649 2.088350 3.023723 2.441104 1.070900 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 0.656938 -1.177880 -0.208998 2 1 0 0.750903 -1.133813 -1.280573 3 1 0 0.999990 -2.138009 0.144512 4 6 0 -0.871034 -1.129350 0.161861 5 1 0 -1.301548 -1.990762 -0.323998 6 1 0 -0.969265 -1.234849 1.230976 7 6 0 -1.405126 1.296808 0.266702 8 1 0 -1.015065 1.375950 1.260664 9 1 0 -1.588284 2.200938 -0.282226 10 6 0 -1.695816 0.099722 -0.271140 11 1 0 -2.554334 0.049538 -0.910999 12 6 0 1.732899 1.030489 -0.318658 13 1 0 1.537277 1.053544 -1.370889 14 1 0 2.072264 1.929064 0.159067 15 6 0 1.579239 -0.101652 0.379809 16 1 0 2.085459 -0.220427 1.316004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8941445 2.8240857 2.0039011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1168743849 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) = -231.640296233 A.U. after 11 cycles Convg = 0.8776D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004753906 -0.016416322 -0.006515617 2 1 0.002401426 0.002615813 0.004801667 3 1 0.006307822 0.004319056 0.003880774 4 6 -0.016390828 0.015337017 -0.004500376 5 1 0.005539207 0.004413967 -0.004938391 6 1 0.005064551 0.000902424 -0.005071481 7 6 0.010862262 0.021988559 0.009550899 8 1 0.008726854 -0.020993475 0.010004470 9 1 -0.013432842 0.013934385 -0.012837214 10 6 -0.008840410 -0.037647029 -0.023736121 11 1 0.014870463 -0.007124062 0.025110536 12 6 0.019047894 0.000305480 -0.021434390 13 1 -0.013418382 0.009301145 -0.002092118 14 1 0.007596384 -0.011810600 0.007408929 15 6 -0.027015014 0.009218943 0.031827704 16 1 -0.006073292 0.011654700 -0.011459271 ------------------------------------------------------------------- Cartesian Forces: Max 0.037647029 RMS 0.013980762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023140825 RMS 0.009728785 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 1 3 2 4 Trust test= 1.04D+00 RLast= 3.49D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.608 Quartic linear search produced a step of 1.21512. Iteration 1 RMS(Cart)= 0.14593247 RMS(Int)= 0.00763895 Iteration 2 RMS(Cart)= 0.00987189 RMS(Int)= 0.00025874 Iteration 3 RMS(Cart)= 0.00006558 RMS(Int)= 0.00025483 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03446 0.00490 0.01054 0.00000 0.01054 2.04499 R2 2.03924 0.00492 0.01356 0.00000 0.01356 2.05280 R3 2.97270 -0.00843 0.01333 0.00000 0.01333 2.98602 R4 2.90034 -0.01114 -0.01438 0.00000 -0.01438 2.88597 R5 2.03831 0.00457 0.01263 0.00000 0.01263 2.05094 R6 2.03862 0.00524 0.01345 0.00000 0.01345 2.05207 R7 2.91433 -0.01334 -0.01383 0.00000 -0.01383 2.90050 R8 2.02331 0.00180 0.00323 0.00000 0.00323 2.02654 R9 2.02855 0.00149 0.00536 0.00000 0.00536 2.03390 R10 2.54011 -0.01609 -0.01566 0.00000 -0.01566 2.52445 R11 2.02562 0.00224 0.00398 0.00000 0.00398 2.02960 R12 2.02297 0.00175 0.00191 0.00000 0.00191 2.02488 R13 2.02723 0.00133 0.00452 0.00000 0.00452 2.03175 R14 2.53055 -0.01757 -0.02388 0.00000 -0.02388 2.50667 R15 2.02371 0.00214 0.00207 0.00000 0.00207 2.02578 A1 1.91212 -0.00428 -0.00772 0.00000 -0.00809 1.90403 A2 1.89459 0.00405 -0.00178 0.00000 -0.00222 1.89238 A3 1.87622 0.00673 -0.00447 0.00000 -0.00469 1.87154 A4 1.83278 0.00264 -0.03119 0.00000 -0.03144 1.80134 A5 1.88303 0.00777 0.01113 0.00000 0.01165 1.89468 A6 2.06192 -0.01685 0.03201 0.00000 0.03193 2.09385 A7 1.83056 0.00432 -0.02709 0.00000 -0.02712 1.80345 A8 1.89554 0.00451 -0.00055 0.00000 -0.00122 1.89432 A9 2.06902 -0.01990 0.02854 0.00000 0.02834 2.09737 A10 1.90918 -0.00520 -0.01107 0.00000 -0.01135 1.89783 A11 1.87186 0.00728 0.00272 0.00000 0.00320 1.87506 A12 1.88335 0.00904 0.00454 0.00000 0.00411 1.88747 A13 2.06533 -0.00554 -0.02314 0.00000 -0.02314 2.04219 A14 2.11305 0.00284 0.01125 0.00000 0.01125 2.12430 A15 2.10433 0.00274 0.01177 0.00000 0.01177 2.11610 A16 2.07345 0.01786 0.09287 0.00000 0.09289 2.16635 A17 2.16353 -0.02271 -0.09559 0.00000 -0.09558 2.06795 A18 2.04177 0.00499 0.00231 0.00000 0.00235 2.04412 A19 2.06859 -0.00519 -0.02046 0.00000 -0.02047 2.04812 A20 2.10589 0.00212 0.00615 0.00000 0.00615 2.11204 A21 2.10853 0.00309 0.01423 0.00000 0.01422 2.12275 A22 2.05070 0.02314 0.09786 0.00000 0.09771 2.14841 A23 2.14322 -0.01912 -0.07338 0.00000 -0.07353 2.06969 A24 2.08922 -0.00401 -0.02404 0.00000 -0.02420 2.06501 D1 1.04161 0.00062 0.00136 0.00000 0.00120 1.04281 D2 3.08130 -0.00106 -0.02598 0.00000 -0.02582 3.05548 D3 -1.04573 0.00007 0.00092 0.00000 0.00121 -1.04453 D4 -1.00218 0.00230 0.02772 0.00000 0.02711 -0.97508 D5 1.03751 0.00062 0.00037 0.00000 0.00009 1.03759 D6 -3.08952 0.00175 0.02727 0.00000 0.02712 -3.06241 D7 -3.10130 0.00069 0.01711 0.00000 0.01710 -3.08420 D8 -1.06161 -0.00098 -0.01023 0.00000 -0.00992 -1.07153 D9 1.09454 0.00015 0.01667 0.00000 0.01711 1.11165 D10 0.59074 -0.00277 -0.01905 0.00000 -0.01865 0.57209 D11 -2.56150 -0.00161 0.00537 0.00000 0.00518 -2.55633 D12 2.65150 -0.00011 -0.02459 0.00000 -0.02455 2.62695 D13 -0.50075 0.00106 -0.00017 0.00000 -0.00072 -0.50147 D14 -1.55878 -0.00168 -0.03577 0.00000 -0.03531 -1.59409 D15 1.57216 -0.00051 -0.01135 0.00000 -0.01149 1.56068 D16 -1.14427 -0.00084 -0.03987 0.00000 -0.04000 -1.18427 D17 2.10160 -0.00284 -0.03626 0.00000 -0.03624 2.06536 D18 3.07306 0.00065 -0.02506 0.00000 -0.02526 3.04779 D19 0.03574 -0.00135 -0.02145 0.00000 -0.02150 0.01424 D20 1.01791 -0.00181 -0.01588 0.00000 -0.01578 1.00213 D21 -2.01940 -0.00382 -0.01228 0.00000 -0.01202 -2.03142 D22 -0.53636 0.02118 0.15125 0.00000 0.15113 -0.38522 D23 2.50820 0.02131 0.14136 0.00000 0.14148 2.64968 D24 2.63860 0.01978 0.15596 0.00000 0.15584 2.79443 D25 -0.60003 0.01991 0.14606 0.00000 0.14618 -0.45385 D26 -0.38487 0.01445 0.10913 0.00000 0.10958 -0.27530 D27 2.76703 0.01342 0.08657 0.00000 0.08613 2.85316 D28 2.77718 0.01377 0.11467 0.00000 0.11512 2.89230 D29 -0.35410 0.01275 0.09211 0.00000 0.09167 -0.26243 Item Value Threshold Converged? Maximum Force 0.023141 0.000450 NO RMS Force 0.009729 0.000300 NO Maximum Displacement 0.630401 0.001800 NO RMS Displacement 0.148678 0.001200 NO Predicted change in Energy=-1.925304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038098 -0.048223 0.016542 2 1 0 -0.018160 0.000178 1.097440 3 1 0 0.969661 0.091778 -0.364061 4 6 0 -0.808455 1.220225 -0.526062 5 1 0 -0.220784 2.050607 -0.147904 6 1 0 -0.753805 1.219529 -1.610594 7 6 0 -3.292673 0.701487 -0.505323 8 1 0 -3.236652 0.081680 -1.378672 9 1 0 -4.225474 0.706321 0.031586 10 6 0 -2.268119 1.467858 -0.121201 11 1 0 -2.503462 2.361964 0.425332 12 6 0 -1.377870 -2.143595 0.360794 13 1 0 -1.599207 -1.865529 1.371656 14 1 0 -1.867213 -3.017791 -0.029449 15 6 0 -0.511448 -1.449198 -0.364915 16 1 0 -0.117343 -1.899256 -1.254468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082165 0.000000 3 H 1.086296 1.766400 0.000000 4 C 1.580136 2.179183 2.112186 0.000000 5 H 2.113174 2.407529 2.302367 1.085309 0.000000 6 H 2.183348 3.059647 2.407489 1.085909 1.764728 7 C 3.380335 3.712562 4.308038 2.537885 3.374074 8 H 3.492025 4.061584 4.326963 2.814137 3.806169 9 H 4.254842 4.397291 5.246297 3.500155 4.228104 10 C 2.700087 2.949828 3.526442 1.534879 2.128824 11 H 3.471905 3.493778 4.223679 2.254277 2.374060 12 C 2.510793 2.643335 3.321628 3.525058 4.380520 13 H 2.752452 2.460847 3.666449 3.707897 4.420999 14 H 3.487995 3.714433 4.222469 4.396404 5.330424 15 C 1.527187 2.117194 2.137357 2.690725 3.518553 16 H 2.246791 3.024758 2.436928 3.277098 4.103242 6 7 8 9 10 6 H 0.000000 7 C 2.817063 0.000000 8 H 2.740989 1.072398 0.000000 9 H 3.874613 1.076295 1.832150 0.000000 10 C 2.138482 1.335884 2.107315 2.105830 0.000000 11 H 2.917439 2.060620 2.998615 2.421056 1.074016 12 C 3.947966 3.537107 3.381222 4.042184 3.750661 13 H 4.373341 3.602840 3.746619 3.912478 3.713157 14 H 4.657745 4.011412 3.647257 4.408417 4.504464 15 C 2.955091 3.518576 3.286035 4.312478 3.413870 16 H 3.202925 4.172266 3.697245 5.031869 4.153021 11 12 13 14 15 11 H 0.000000 12 C 4.644479 0.000000 13 H 4.425484 1.071519 0.000000 14 H 5.436304 1.075158 1.833748 0.000000 15 C 4.372364 1.326472 2.090988 2.100266 0.000000 16 H 5.164618 2.063421 3.015558 2.411191 1.071996 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 0.687106 -1.148748 -0.209574 2 1 0 0.772028 -1.117585 -1.287951 3 1 0 1.018947 -2.120426 0.145056 4 6 0 -0.846296 -1.129718 0.171404 5 1 0 -1.235336 -2.020071 -0.312140 6 1 0 -0.936297 -1.249304 1.246948 7 6 0 -1.613484 1.288739 0.229303 8 1 0 -1.144544 1.482789 1.174013 9 1 0 -2.016907 2.135148 -0.299142 10 6 0 -1.732312 0.049120 -0.254237 11 1 0 -2.561765 -0.143681 -0.908718 12 6 0 1.879545 1.059753 -0.278086 13 1 0 1.639972 1.184960 -1.314947 14 1 0 2.353377 1.884888 0.222513 15 6 0 1.625289 -0.081065 0.349144 16 1 0 2.111441 -0.265208 1.286653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9628280 2.5485018 1.8543673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1139999171 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) = -231.659964955 A.U. after 11 cycles Convg = 0.9743D-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 0.001460650 -0.008502568 0.004037953 2 1 0.002032098 0.003995413 0.001576026 3 1 0.001474646 -0.001225562 0.005433837 4 6 -0.009690038 0.006040747 -0.009656777 5 1 0.000072036 0.001795931 -0.006119106 6 1 0.004325255 0.000073536 -0.000133298 7 6 0.013429077 0.012341817 0.003045349 8 1 0.005359358 -0.016011522 0.010328068 9 1 -0.004604150 0.011924231 -0.011069943 10 6 -0.008942181 -0.021061961 -0.010488809 11 1 0.008282468 -0.008065021 0.020083372 12 6 0.010081615 0.004050711 -0.005676606 13 1 -0.011275688 0.006107362 -0.001942548 14 1 0.008300654 -0.005443944 0.005152755 15 6 -0.014356457 0.006291653 0.005752309 16 1 -0.005949342 0.007689176 -0.010322583 ------------------------------------------------------------------- Cartesian Forces: Max 0.021061961 RMS 0.008591640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027336950 RMS 0.008207134 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 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.932 Quartic linear search produced a step of 1.00002. Iteration 1 RMS(Cart)= 0.14414708 RMS(Int)= 0.00749138 Iteration 2 RMS(Cart)= 0.00947074 RMS(Int)= 0.00026194 Iteration 3 RMS(Cart)= 0.00005915 RMS(Int)= 0.00025878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04499 0.00179 0.01054 0.00000 0.01054 2.05553 R2 2.05280 -0.00069 0.01356 0.00000 0.01356 2.06636 R3 2.98602 -0.01304 0.01333 0.00000 0.01333 2.99935 R4 2.88597 -0.01130 -0.01438 0.00000 -0.01438 2.87159 R5 2.05094 -0.00072 0.01263 0.00000 0.01263 2.06357 R6 2.05207 0.00035 0.01345 0.00000 0.01345 2.06552 R7 2.90050 -0.01309 -0.01383 0.00000 -0.01383 2.88667 R8 2.02654 0.00112 0.00323 0.00000 0.00323 2.02977 R9 2.03390 -0.00148 0.00536 0.00000 0.00536 2.03926 R10 2.52445 -0.01628 -0.01566 0.00000 -0.01566 2.50880 R11 2.02960 0.00169 0.00398 0.00000 0.00398 2.03358 R12 2.02488 0.00208 0.00191 0.00000 0.00191 2.02678 R13 2.03175 -0.00122 0.00452 0.00000 0.00452 2.03628 R14 2.50667 -0.00846 -0.02388 0.00000 -0.02388 2.48279 R15 2.02578 0.00315 0.00207 0.00000 0.00207 2.02785 A1 1.90403 -0.00530 -0.00809 0.00000 -0.00849 1.89554 A2 1.89238 0.00485 -0.00222 0.00000 -0.00268 1.88969 A3 1.87154 0.01121 -0.00469 0.00000 -0.00493 1.86661 A4 1.80134 0.00990 -0.03144 0.00000 -0.03171 1.76963 A5 1.89468 0.00608 0.01165 0.00000 0.01221 1.90689 A6 2.09385 -0.02632 0.03193 0.00000 0.03182 2.12566 A7 1.80345 0.00976 -0.02712 0.00000 -0.02714 1.77631 A8 1.89432 0.00550 -0.00122 0.00000 -0.00195 1.89237 A9 2.09737 -0.02734 0.02834 0.00000 0.02812 2.12549 A10 1.89783 -0.00563 -0.01135 0.00000 -0.01166 1.88616 A11 1.87506 0.00677 0.00320 0.00000 0.00373 1.87879 A12 1.88747 0.01153 0.00411 0.00000 0.00365 1.89112 A13 2.04219 -0.00169 -0.02314 0.00000 -0.02315 2.01904 A14 2.12430 0.00192 0.01125 0.00000 0.01124 2.13555 A15 2.11610 -0.00016 0.01177 0.00000 0.01177 2.12787 A16 2.16635 -0.00117 0.09290 0.00000 0.09293 2.25927 A17 2.06795 -0.00664 -0.09558 0.00000 -0.09557 1.97238 A18 2.04412 0.00802 0.00235 0.00000 0.00240 2.04652 A19 2.04812 -0.00230 -0.02047 0.00000 -0.02048 2.02764 A20 2.11204 0.00251 0.00615 0.00000 0.00614 2.11818 A21 2.12275 -0.00018 0.01422 0.00000 0.01421 2.13696 A22 2.14841 0.00188 0.09771 0.00000 0.09757 2.24598 A23 2.06969 -0.00586 -0.07353 0.00000 -0.07366 1.99603 A24 2.06501 0.00398 -0.02421 0.00000 -0.02436 2.04065 D1 1.04281 0.00051 0.00120 0.00000 0.00103 1.04384 D2 3.05548 0.00115 -0.02582 0.00000 -0.02562 3.02985 D3 -1.04453 0.00032 0.00121 0.00000 0.00153 -1.04300 D4 -0.97508 -0.00029 0.02711 0.00000 0.02644 -0.94864 D5 1.03759 0.00035 0.00009 0.00000 -0.00021 1.03738 D6 -3.06241 -0.00048 0.02712 0.00000 0.02694 -3.03547 D7 -3.08420 -0.00002 0.01710 0.00000 0.01709 -3.06711 D8 -1.07153 0.00062 -0.00992 0.00000 -0.00957 -1.08110 D9 1.11165 -0.00021 0.01711 0.00000 0.01758 1.12924 D10 0.57209 -0.00255 -0.01865 0.00000 -0.01829 0.55380 D11 -2.55633 -0.00289 0.00518 0.00000 0.00505 -2.55128 D12 2.62695 0.00049 -0.02455 0.00000 -0.02459 2.60236 D13 -0.50147 0.00015 -0.00072 0.00000 -0.00125 -0.50272 D14 -1.59409 0.00071 -0.03531 0.00000 -0.03490 -1.62899 D15 1.56068 0.00037 -0.01149 0.00000 -0.01156 1.54911 D16 -1.18427 0.00217 -0.04001 0.00000 -0.04018 -1.22445 D17 2.06536 -0.00074 -0.03624 0.00000 -0.03619 2.02917 D18 3.04779 0.00160 -0.02527 0.00000 -0.02552 3.02227 D19 0.01424 -0.00131 -0.02150 0.00000 -0.02153 -0.00728 D20 1.00213 -0.00139 -0.01578 0.00000 -0.01569 0.98644 D21 -2.03142 -0.00430 -0.01202 0.00000 -0.01170 -2.04312 D22 -0.38522 0.01597 0.15114 0.00000 0.15098 -0.23425 D23 2.64968 0.01801 0.14148 0.00000 0.14165 2.79133 D24 2.79443 0.01358 0.15584 0.00000 0.15568 2.95011 D25 -0.45385 0.01563 0.14618 0.00000 0.14635 -0.30750 D26 -0.27530 0.01081 0.10958 0.00000 0.10994 -0.16536 D27 2.85316 0.01108 0.08613 0.00000 0.08577 2.93893 D28 2.89230 0.00941 0.11512 0.00000 0.11547 3.00777 D29 -0.26243 0.00968 0.09167 0.00000 0.09131 -0.17112 Item Value Threshold Converged? Maximum Force 0.027337 0.000450 NO RMS Force 0.008207 0.000300 NO Maximum Displacement 0.630757 0.001800 NO RMS Displacement 0.146319 0.001200 NO Predicted change in Energy=-6.697510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061207 -0.060369 0.028605 2 1 0 -0.039443 0.011963 1.113719 3 1 0 0.947717 0.118287 -0.353277 4 6 0 -0.839158 1.201416 -0.538719 5 1 0 -0.229237 2.026154 -0.164218 6 1 0 -0.763959 1.192063 -1.629117 7 6 0 -3.396682 0.839943 -0.501700 8 1 0 -3.414676 0.111605 -1.290948 9 1 0 -4.345550 1.040103 -0.028302 10 6 0 -2.290538 1.489259 -0.159135 11 1 0 -2.408091 2.409387 0.386377 12 6 0 -1.281948 -2.281908 0.353554 13 1 0 -1.623828 -2.036207 1.339995 14 1 0 -1.609108 -3.229957 -0.040508 15 6 0 -0.482021 -1.480146 -0.312372 16 1 0 -0.031371 -1.873561 -1.203252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087740 0.000000 3 H 1.093471 1.771403 0.000000 4 C 1.587188 2.187441 2.097732 0.000000 5 H 2.102140 2.392930 2.249649 1.091992 0.000000 6 H 2.193282 3.072574 2.389685 1.093028 1.768492 7 C 3.495308 3.816568 4.406429 2.583208 3.399073 8 H 3.607845 4.145425 4.462033 2.896002 3.883559 9 H 4.423785 4.572072 5.382753 3.547017 4.234950 10 C 2.721490 2.978253 3.521867 1.527560 2.130081 11 H 3.425720 3.447776 4.130093 2.185531 2.279786 12 C 2.555589 2.717262 3.351411 3.622949 4.464939 13 H 2.839976 2.599323 3.757906 3.824589 4.550859 14 H 3.528040 3.782345 4.224443 4.525274 5.435628 15 C 1.519579 2.110925 2.144950 2.714693 3.518521 16 H 2.192266 2.987243 2.376663 3.248016 4.040608 6 7 8 9 10 6 H 0.000000 7 C 2.885531 0.000000 8 H 2.882368 1.074109 0.000000 9 H 3.926002 1.079129 1.822885 0.000000 10 C 2.140004 1.327598 2.107751 2.107589 0.000000 11 H 2.871805 2.056489 3.017686 2.408452 1.076122 12 C 4.033332 3.866460 3.603029 4.535111 3.937232 13 H 4.469533 3.847999 3.839543 4.329399 3.888548 14 H 4.774119 4.469027 3.998714 5.071655 4.769635 15 C 2.992325 3.730136 3.477319 4.621603 3.480170 16 H 3.180580 4.379566 3.923688 5.336861 4.183607 11 12 13 14 15 11 H 0.000000 12 C 4.824678 0.000000 13 H 4.613866 1.072528 0.000000 14 H 5.711637 1.077551 1.825114 0.000000 15 C 4.396188 1.313835 2.084045 2.099065 0.000000 16 H 5.149695 2.038219 3.005076 2.383494 1.073092 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 0.709490 -1.116464 -0.212125 2 1 0 0.783513 -1.098440 -1.297194 3 1 0 1.024096 -2.101749 0.142723 4 6 0 -0.828035 -1.117593 0.181808 5 1 0 -1.180634 -2.032350 -0.299170 6 1 0 -0.907349 -1.251195 1.263737 7 6 0 -1.810705 1.271382 0.192829 8 1 0 -1.288271 1.599458 1.072112 9 1 0 -2.408036 2.020830 -0.303200 10 6 0 -1.765675 0.014744 -0.233024 11 1 0 -2.548691 -0.309202 -0.896336 12 6 0 2.026543 1.073450 -0.238286 13 1 0 1.756841 1.311283 -1.248738 14 1 0 2.625518 1.805029 0.278566 15 6 0 1.670185 -0.063683 0.314977 16 1 0 2.132199 -0.314678 1.250430 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0980221 2.3075955 1.7252223 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 215.6330963019 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) = -231.666958436 A.U. after 11 cycles Convg = 0.8233D-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 -0.001318844 0.000201307 0.014714996 2 1 0.001655155 0.005366131 -0.001707460 3 1 -0.002727951 -0.006959472 0.006978561 4 6 -0.002359238 -0.003602553 -0.014985319 5 1 -0.005337416 -0.000551133 -0.007244006 6 1 0.003342865 -0.000732370 0.004593258 7 6 0.011416742 0.002077914 -0.003443553 8 1 0.003525698 -0.010568630 0.008991750 9 1 0.002565910 0.008226694 -0.007888032 10 6 -0.004939074 -0.002427589 0.002758339 11 1 0.000389093 -0.007363135 0.015145504 12 6 -0.001444418 0.002571466 0.010345921 13 1 -0.008529127 0.003495461 -0.001231137 14 1 0.007408058 0.000430740 0.002636166 15 6 0.001545031 0.006577924 -0.020344321 16 1 -0.005192486 0.003257246 -0.009320666 ------------------------------------------------------------------- Cartesian Forces: Max 0.020344321 RMS 0.007030250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032461501 RMS 0.008992138 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 Eigenvalues --- 0.00237 0.00237 0.00245 0.01248 0.01289 Eigenvalues --- 0.02682 0.02683 0.02697 0.03085 0.03197 Eigenvalues --- 0.03538 0.05232 0.05257 0.10498 0.10676 Eigenvalues --- 0.13546 0.13659 0.15357 0.15955 0.15993 Eigenvalues --- 0.15998 0.16000 0.16268 0.19358 0.21642 Eigenvalues --- 0.22258 0.23976 0.28222 0.28459 0.28973 Eigenvalues --- 0.37114 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37384 0.37526 Eigenvalues --- 0.53193 0.543371000.000001000.000001000.00000 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=-2.90809047D-02. Quartic linear search produced a step of 0.07418. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.17975456 RMS(Int)= 0.00444957 Iteration 2 RMS(Cart)= 0.00790903 RMS(Int)= 0.00061333 Iteration 3 RMS(Cart)= 0.00002541 RMS(Int)= 0.00061315 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05553 -0.00131 0.00078 -0.00555 -0.00477 2.05077 R2 2.06636 -0.00609 0.00101 -0.01576 -0.01475 2.05161 R3 2.99935 -0.01535 0.00099 -0.04025 -0.03926 2.96009 R4 2.87159 -0.00952 -0.00107 -0.02965 -0.03072 2.84087 R5 2.06357 -0.00588 0.00094 -0.01459 -0.01365 2.04992 R6 2.06552 -0.00435 0.00100 -0.01347 -0.01247 2.05305 R7 2.88667 -0.01034 -0.00103 -0.02482 -0.02585 2.86083 R8 2.02977 0.00050 0.00024 -0.00352 -0.00328 2.02649 R9 2.03926 -0.00419 0.00040 -0.01006 -0.00967 2.02959 R10 2.50880 -0.01385 -0.00116 -0.02608 -0.02725 2.48155 R11 2.03358 0.00134 0.00030 -0.00013 0.00017 2.03374 R12 2.02678 0.00239 0.00014 0.00379 0.00393 2.03071 R13 2.03628 -0.00359 0.00034 -0.00863 -0.00830 2.02798 R14 2.48279 0.00355 -0.00177 0.00412 0.00235 2.48514 R15 2.02785 0.00436 0.00015 0.00886 0.00902 2.03687 A1 1.89554 -0.00587 -0.00063 -0.01821 -0.01969 1.87586 A2 1.88969 0.00495 -0.00020 0.01165 0.01182 1.90151 A3 1.86661 0.01492 -0.00037 0.05974 0.05948 1.92609 A4 1.76963 0.01613 -0.00235 0.07985 0.07634 1.84597 A5 1.90689 0.00315 0.00091 -0.02209 -0.01948 1.88741 A6 2.12566 -0.03246 0.00236 -0.10823 -0.10534 2.02032 A7 1.77631 0.01371 -0.00201 0.06213 0.05976 1.83607 A8 1.89237 0.00594 -0.00014 0.01586 0.01578 1.90815 A9 2.12549 -0.03087 0.00209 -0.10124 -0.09869 2.02680 A10 1.88616 -0.00551 -0.00087 -0.01735 -0.01910 1.86706 A11 1.87879 0.00504 0.00028 -0.00203 -0.00046 1.87833 A12 1.89112 0.01287 0.00027 0.04675 0.04685 1.93797 A13 2.01904 0.00185 -0.00172 0.01115 0.00939 2.02843 A14 2.13555 0.00099 0.00083 -0.00092 -0.00014 2.13541 A15 2.12787 -0.00274 0.00087 -0.00957 -0.00874 2.11913 A16 2.25927 -0.01796 0.00689 -0.05933 -0.05256 2.20672 A17 1.97238 0.00935 -0.00709 0.04303 0.03582 2.00820 A18 2.04652 0.00881 0.00018 0.01919 0.01925 2.06577 A19 2.02764 0.00029 -0.00152 0.00386 0.00226 2.02990 A20 2.11818 0.00312 0.00046 0.01295 0.01332 2.13150 A21 2.13696 -0.00336 0.00105 -0.01617 -0.01520 2.12177 A22 2.24598 -0.01679 0.00724 -0.06807 -0.06085 2.18513 A23 1.99603 0.00668 -0.00546 0.02815 0.02266 2.01869 A24 2.04065 0.01014 -0.00181 0.04030 0.03848 2.07913 D1 1.04384 0.00024 0.00008 0.01321 0.01265 1.05648 D2 3.02985 0.00257 -0.00190 0.02807 0.02635 3.05620 D3 -1.04300 0.00046 0.00011 0.02413 0.02502 -1.01797 D4 -0.94864 -0.00233 0.00196 -0.00688 -0.00675 -0.95539 D5 1.03738 -0.00001 -0.00002 0.00798 0.00695 1.04433 D6 -3.03547 -0.00211 0.00200 0.00403 0.00563 -3.02984 D7 -3.06711 -0.00028 0.00127 0.02111 0.02260 -3.04452 D8 -1.08110 0.00204 -0.00071 0.03596 0.03630 -1.04480 D9 1.12924 -0.00006 0.00130 0.03202 0.03497 1.16421 D10 0.55380 -0.00238 -0.00136 -0.03590 -0.03766 0.51614 D11 -2.55128 -0.00368 0.00037 -0.05022 -0.05022 -2.60150 D12 2.60236 0.00056 -0.00182 -0.03607 -0.03891 2.56344 D13 -0.50272 -0.00073 -0.00009 -0.05038 -0.05147 -0.55419 D14 -1.62899 0.00228 -0.00259 -0.02316 -0.02437 -1.65336 D15 1.54911 0.00099 -0.00086 -0.03747 -0.03692 1.51219 D16 -1.22445 0.00394 -0.00298 -0.01713 -0.01936 -1.24381 D17 2.02917 0.00079 -0.00268 -0.05165 -0.05363 1.97554 D18 3.02227 0.00169 -0.00189 -0.03187 -0.03414 2.98814 D19 -0.00728 -0.00146 -0.00160 -0.06638 -0.06841 -0.07569 D20 0.98644 -0.00123 -0.00116 -0.03480 -0.03626 0.95018 D21 -2.04312 -0.00438 -0.00087 -0.06932 -0.07053 -2.11365 D22 -0.23425 0.01063 0.01120 0.11874 0.12997 -0.10427 D23 2.79133 0.01383 0.01051 0.15547 0.16594 2.95727 D24 2.95011 0.00767 0.01155 0.09906 0.11064 3.06075 D25 -0.30750 0.01087 0.01086 0.13578 0.14660 -0.16089 D26 -0.16536 0.00706 0.00816 0.08682 0.09496 -0.07040 D27 2.93893 0.00830 0.00636 0.10116 0.10754 3.04647 D28 3.00777 0.00521 0.00857 0.06175 0.07029 3.07807 D29 -0.17112 0.00645 0.00677 0.07608 0.08288 -0.08825 Item Value Threshold Converged? Maximum Force 0.032462 0.000450 NO RMS Force 0.008992 0.000300 NO Maximum Displacement 0.480482 0.001800 NO RMS Displacement 0.177209 0.001200 NO Predicted change in Energy=-1.686526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041094 -0.023878 0.044251 2 1 0 -0.037703 0.064439 1.125865 3 1 0 0.986808 0.065748 -0.293459 4 6 0 -0.797687 1.205405 -0.564093 5 1 0 -0.234580 2.074371 -0.240779 6 1 0 -0.730136 1.168890 -1.647805 7 6 0 -3.257972 0.647520 -0.448034 8 1 0 -3.182740 -0.142655 -1.169107 9 1 0 -4.230810 0.811519 -0.023539 10 6 0 -2.230940 1.395009 -0.115005 11 1 0 -2.409883 2.274081 0.479503 12 6 0 -1.420756 -2.096472 0.307740 13 1 0 -1.793766 -1.789577 1.267665 14 1 0 -1.790672 -3.030448 -0.069784 15 6 0 -0.553184 -1.375699 -0.368455 16 1 0 -0.143987 -1.770219 -1.284262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085218 0.000000 3 H 1.085663 1.750458 0.000000 4 C 1.566414 2.176083 2.134592 0.000000 5 H 2.126341 2.438504 2.351410 1.084769 0.000000 6 H 2.181864 3.064722 2.449301 1.086429 1.745047 7 C 3.322863 3.631429 4.287249 2.525412 3.349590 8 H 3.369909 3.898851 4.265598 2.805669 3.803766 9 H 4.272727 4.411508 5.277553 3.497667 4.196646 10 C 2.614197 2.849643 3.486070 1.513884 2.112535 11 H 3.328847 3.305684 4.124526 2.197803 2.300137 12 C 2.503705 2.692898 3.291353 3.471411 4.370791 13 H 2.772417 2.557585 3.689300 3.649305 4.431316 14 H 3.480444 3.752439 4.165436 4.378676 5.339460 15 C 1.503324 2.138389 2.110680 2.600030 3.467101 16 H 2.196643 3.030837 2.373007 3.130543 3.984712 6 7 8 9 10 6 H 0.000000 7 C 2.846266 0.000000 8 H 2.822157 1.072372 0.000000 9 H 3.875651 1.074014 1.822423 0.000000 10 C 2.157086 1.313180 2.093195 2.085259 0.000000 11 H 2.927189 2.055549 3.025861 2.389124 1.076210 12 C 3.868295 3.387631 3.017129 4.057408 3.609093 13 H 4.287634 3.320687 3.252608 3.791054 3.499212 14 H 4.609699 3.977875 3.389058 4.551606 4.447533 15 C 2.853592 3.378701 3.012641 4.292764 3.248989 16 H 3.018956 4.030091 3.449094 4.995690 3.967518 11 12 13 14 15 11 H 0.000000 12 C 4.484374 0.000000 13 H 4.184988 1.074606 0.000000 14 H 5.368722 1.073160 1.824429 0.000000 15 C 4.181777 1.315079 2.094571 2.087767 0.000000 16 H 4.959991 2.066652 3.038828 2.403062 1.077864 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 0.653741 -1.161199 -0.256481 2 1 0 0.682211 -1.128403 -1.340830 3 1 0 1.038427 -2.128838 0.050695 4 6 0 -0.839862 -1.127975 0.214364 5 1 0 -1.294513 -2.012231 -0.219351 6 1 0 -0.879482 -1.247770 1.293442 7 6 0 -1.527927 1.301885 0.207158 8 1 0 -0.872572 1.560665 1.015567 9 1 0 -2.098685 2.106645 -0.217225 10 6 0 -1.652353 0.069751 -0.229657 11 1 0 -2.447244 -0.149641 -0.921208 12 6 0 1.819776 1.054391 -0.248559 13 1 0 1.464859 1.304041 -1.231659 14 1 0 2.418916 1.796461 0.243413 15 6 0 1.544988 -0.097946 0.322444 16 1 0 1.997897 -0.334365 1.271534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9549325 2.7571268 1.9516756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4841657379 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) = -231.682983223 A.U. after 11 cycles Convg = 0.4519D-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 0.002667032 0.002613539 0.003318984 2 1 -0.001812052 0.000501578 -0.000862889 3 1 0.001188465 0.000319169 0.002472636 4 6 0.002775934 0.001283147 -0.002812378 5 1 0.000363739 0.001275617 -0.003214542 6 1 -0.001009011 -0.002204477 0.000921621 7 6 -0.003919079 -0.002752450 -0.004844216 8 1 0.001322226 -0.003980388 0.004739664 9 1 -0.000995751 0.003181483 -0.003386411 10 6 0.002406914 0.004824213 -0.000793351 11 1 0.001751183 -0.004846791 0.008254694 12 6 -0.000045038 -0.001816000 0.002795902 13 1 -0.002192961 0.001881338 -0.002171643 14 1 0.001992404 -0.001971117 0.001378380 15 6 -0.000119101 -0.001108587 -0.003451939 16 1 -0.004374907 0.002799727 -0.002344511 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254694 RMS 0.002835607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006265118 RMS 0.002240514 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= 9.50D-01 RLast= 4.40D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00237 0.00237 0.00247 0.01255 0.01275 Eigenvalues --- 0.02681 0.02684 0.02697 0.03424 0.03622 Eigenvalues --- 0.03833 0.05314 0.05339 0.09672 0.09913 Eigenvalues --- 0.13150 0.13376 0.15396 0.15964 0.15993 Eigenvalues --- 0.16000 0.16005 0.16430 0.19487 0.21907 Eigenvalues --- 0.22290 0.23549 0.28409 0.28690 0.29367 Eigenvalues --- 0.37120 0.37228 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37413 0.37904 Eigenvalues --- 0.53511 0.554701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.36950232D-03. Quartic linear search produced a step of 0.29672. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.08630889 RMS(Int)= 0.00603867 Iteration 2 RMS(Cart)= 0.00671982 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00029482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 -0.00082 -0.00141 -0.00181 -0.00322 2.04754 R2 2.05161 0.00038 -0.00438 0.00445 0.00007 2.05167 R3 2.96009 -0.00339 -0.01165 -0.00402 -0.01567 2.94442 R4 2.84087 0.00285 -0.00911 0.01899 0.00988 2.85075 R5 2.04992 0.00025 -0.00405 0.00387 -0.00018 2.04974 R6 2.05305 -0.00091 -0.00370 -0.00040 -0.00410 2.04895 R7 2.86083 0.00019 -0.00767 0.00829 0.00062 2.86145 R8 2.02649 -0.00016 -0.00097 -0.00046 -0.00144 2.02505 R9 2.02959 0.00005 -0.00287 0.00244 -0.00042 2.02917 R10 2.48155 0.00572 -0.00808 0.01808 0.01000 2.49155 R11 2.03374 0.00031 0.00005 0.00048 0.00053 2.03427 R12 2.03071 -0.00064 0.00117 -0.00314 -0.00198 2.02873 R13 2.02798 0.00054 -0.00246 0.00365 0.00119 2.02917 R14 2.48514 0.00224 0.00070 0.00438 0.00508 2.49022 R15 2.03687 -0.00069 0.00268 -0.00429 -0.00162 2.03525 A1 1.87586 -0.00101 -0.00584 0.00209 -0.00411 1.87175 A2 1.90151 0.00119 0.00351 -0.00380 -0.00034 1.90117 A3 1.92609 0.00200 0.01765 -0.01003 0.00734 1.93343 A4 1.84597 0.00186 0.02265 -0.00289 0.01961 1.86559 A5 1.88741 0.00212 -0.00578 0.02101 0.01595 1.90336 A6 2.02032 -0.00591 -0.03126 -0.00512 -0.03621 1.98411 A7 1.83607 0.00262 0.01773 0.01132 0.02922 1.86529 A8 1.90815 0.00136 0.00468 -0.00657 -0.00236 1.90579 A9 2.02680 -0.00627 -0.02928 -0.00883 -0.03809 1.98871 A10 1.86706 -0.00112 -0.00567 0.00251 -0.00347 1.86359 A11 1.87833 0.00205 -0.00014 0.01987 0.02050 1.89883 A12 1.93797 0.00173 0.01390 -0.01511 -0.00180 1.93617 A13 2.02843 0.00007 0.00278 -0.00142 0.00121 2.02964 A14 2.13541 0.00035 -0.00004 0.00129 0.00110 2.13650 A15 2.11913 -0.00040 -0.00259 0.00062 -0.00212 2.11701 A16 2.20672 -0.00277 -0.01559 0.00058 -0.01576 2.19095 A17 2.00820 0.00104 0.01063 -0.00001 0.00987 2.01807 A18 2.06577 0.00183 0.00571 0.00343 0.00839 2.07416 A19 2.02990 0.00014 0.00067 0.00080 0.00144 2.03134 A20 2.13150 -0.00073 0.00395 -0.00897 -0.00504 2.12645 A21 2.12177 0.00059 -0.00451 0.00816 0.00362 2.12539 A22 2.18513 -0.00094 -0.01806 0.01007 -0.00805 2.17708 A23 2.01869 0.00030 0.00672 -0.00285 0.00381 2.02250 A24 2.07913 0.00065 0.01142 -0.00689 0.00447 2.08359 D1 1.05648 0.00084 0.00375 0.06600 0.06941 1.12589 D2 3.05620 0.00151 0.00782 0.07166 0.07939 3.13560 D3 -1.01797 0.00004 0.00742 0.03814 0.04592 -0.97206 D4 -0.95539 0.00049 -0.00200 0.06687 0.06418 -0.89121 D5 1.04433 0.00116 0.00206 0.07253 0.07416 1.11849 D6 -3.02984 -0.00031 0.00167 0.03901 0.04069 -2.98916 D7 -3.04452 0.00003 0.00670 0.04550 0.05229 -2.99223 D8 -1.04480 0.00070 0.01077 0.05116 0.06227 -0.98252 D9 1.16421 -0.00076 0.01038 0.01764 0.02880 1.19301 D10 0.51614 -0.00173 -0.01118 -0.14702 -0.15835 0.35778 D11 -2.60150 -0.00217 -0.01490 -0.16297 -0.17801 -2.77951 D12 2.56344 -0.00059 -0.01155 -0.13780 -0.14957 2.41388 D13 -0.55419 -0.00103 -0.01527 -0.15375 -0.16923 -0.72342 D14 -1.65336 -0.00042 -0.00723 -0.12949 -0.13636 -1.78972 D15 1.51219 -0.00085 -0.01096 -0.14544 -0.15602 1.35617 D16 -1.24381 0.00046 -0.00575 -0.12155 -0.12721 -1.37103 D17 1.97554 -0.00119 -0.01591 -0.18362 -0.19948 1.77606 D18 2.98814 -0.00050 -0.01013 -0.14480 -0.15498 2.83316 D19 -0.07569 -0.00216 -0.02030 -0.20687 -0.22724 -0.30293 D20 0.95018 -0.00131 -0.01076 -0.15126 -0.16201 0.78816 D21 -2.11365 -0.00296 -0.02093 -0.21333 -0.23428 -2.34793 D22 -0.10427 0.00458 0.03857 0.03728 0.07586 -0.02841 D23 2.95727 0.00624 0.04924 0.10104 0.15025 3.10752 D24 3.06075 0.00328 0.03283 0.01118 0.04403 3.10478 D25 -0.16089 0.00494 0.04350 0.07494 0.11842 -0.04247 D26 -0.07040 0.00281 0.02818 0.01903 0.04719 -0.02321 D27 3.04647 0.00326 0.03191 0.03555 0.06747 3.11394 D28 3.07807 0.00243 0.02086 0.02059 0.04144 3.11951 D29 -0.08825 0.00287 0.02459 0.03712 0.06172 -0.02652 Item Value Threshold Converged? Maximum Force 0.006265 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.288671 0.001800 NO RMS Displacement 0.088381 0.001200 NO Predicted change in Energy=-4.910479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050919 -0.010308 0.061475 2 1 0 -0.087311 0.086873 1.140007 3 1 0 0.991465 0.062628 -0.233244 4 6 0 -0.788805 1.202598 -0.580495 5 1 0 -0.222209 2.089911 -0.319418 6 1 0 -0.749686 1.112784 -1.660318 7 6 0 -3.252647 0.676082 -0.517351 8 1 0 -3.169969 -0.082987 -1.269235 9 1 0 -4.232325 0.834671 -0.107346 10 6 0 -2.215303 1.376746 -0.103402 11 1 0 -2.369396 2.147386 0.632261 12 6 0 -1.385824 -2.110468 0.353201 13 1 0 -1.690854 -1.828000 1.342997 14 1 0 -1.760682 -3.047931 -0.012406 15 6 0 -0.593278 -1.349002 -0.373812 16 1 0 -0.291359 -1.682950 -1.352213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083513 0.000000 3 H 1.085699 1.746472 0.000000 4 C 1.558121 2.167271 2.142306 0.000000 5 H 2.141341 2.481991 2.364383 1.084674 0.000000 6 H 2.171217 3.055005 2.484144 1.084258 1.740983 7 C 3.325243 3.621237 4.297619 2.520263 3.349873 8 H 3.391835 3.916130 4.290921 2.792317 3.783243 9 H 4.269268 4.392748 5.282034 3.495293 4.207331 10 C 2.575979 2.781760 3.468015 1.514214 2.127838 11 H 3.218195 3.116317 4.048544 2.204920 2.349343 12 C 2.505543 2.670862 3.273800 3.493512 4.410170 13 H 2.763276 2.505852 3.640584 3.701086 4.502285 14 H 3.486531 3.735669 4.159165 4.397074 5.372017 15 C 1.508552 2.146948 2.126938 2.567413 3.459302 16 H 2.203192 3.063506 2.438190 3.028100 3.912279 6 7 8 9 10 6 H 0.000000 7 C 2.786018 0.000000 8 H 2.727743 1.071611 0.000000 9 H 3.823329 1.073789 1.822274 0.000000 10 C 2.154460 1.318471 2.097945 2.088597 0.000000 11 H 2.991619 2.065545 3.038283 2.395985 1.076490 12 C 3.853347 3.465220 3.150579 4.121712 3.613472 13 H 4.307425 3.488627 3.472262 3.956309 3.554929 14 H 4.587949 4.043415 3.515195 4.603545 4.448902 15 C 2.782077 3.345716 3.007310 4.252305 3.183362 16 H 2.849759 3.877017 3.294414 4.839352 3.823981 11 12 13 14 15 11 H 0.000000 12 C 4.378882 0.000000 13 H 4.095029 1.073558 0.000000 14 H 5.270431 1.073790 1.824891 0.000000 15 C 4.048643 1.317766 2.093215 2.092798 0.000000 16 H 4.788304 2.071006 3.040360 2.411880 1.077008 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 0.635272 -1.164265 -0.248321 2 1 0 0.661756 -1.113833 -1.330335 3 1 0 1.029163 -2.134520 0.038378 4 6 0 -0.849055 -1.120867 0.223519 5 1 0 -1.324882 -2.020801 -0.150947 6 1 0 -0.880837 -1.177233 1.305844 7 6 0 -1.546381 1.301003 0.220811 8 1 0 -0.934133 1.539541 1.067335 9 1 0 -2.099048 2.114261 -0.210692 10 6 0 -1.618510 0.082823 -0.278389 11 1 0 -2.276549 -0.099169 -1.110672 12 6 0 1.872819 1.014265 -0.263551 13 1 0 1.599970 1.209278 -1.283379 14 1 0 2.470605 1.762554 0.221979 15 6 0 1.495914 -0.084340 0.358958 16 1 0 1.813601 -0.251794 1.374330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9603944 2.7460706 1.9716943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7334263307 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) = -231.687710644 A.U. after 13 cycles Convg = 0.2319D-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 0.001303642 0.000309544 0.001223122 2 1 -0.001675923 -0.001038137 0.000362524 3 1 0.000813733 -0.000923670 0.000636037 4 6 0.000136641 0.001646972 -0.002210430 5 1 -0.000374165 0.000876961 -0.001110994 6 1 -0.001418181 -0.001791524 -0.000369758 7 6 0.001751964 0.002590792 0.000402844 8 1 0.000556756 -0.000811535 0.000095844 9 1 -0.000359626 0.000840585 -0.000886641 10 6 -0.001578177 -0.000998150 -0.000500189 11 1 0.000748621 -0.002108532 0.002087835 12 6 0.002224438 0.000287572 -0.000919657 13 1 -0.000814275 0.000629135 -0.000239221 14 1 0.000655221 -0.000302023 0.000331787 15 6 -0.000512121 -0.000892366 0.001969976 16 1 -0.001458548 0.001684376 -0.000873080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590792 RMS 0.001192710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002803942 RMS 0.000821259 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= 9.63D-01 RLast= 6.77D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00217 0.00237 0.00270 0.01256 0.01315 Eigenvalues --- 0.02682 0.02686 0.02706 0.03471 0.03821 Eigenvalues --- 0.04052 0.05330 0.05354 0.09361 0.09672 Eigenvalues --- 0.12919 0.13206 0.15439 0.15944 0.15988 Eigenvalues --- 0.16000 0.16031 0.16413 0.19457 0.21921 Eigenvalues --- 0.22345 0.23283 0.28516 0.28999 0.29431 Eigenvalues --- 0.37129 0.37224 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37261 0.37417 0.37908 Eigenvalues --- 0.54053 0.565011000.000001000.000001000.00000 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=-2.57616252D-03. Quartic linear search produced a step of 0.68501. Iteration 1 RMS(Cart)= 0.10716554 RMS(Int)= 0.03801375 Iteration 2 RMS(Cart)= 0.06832291 RMS(Int)= 0.00245858 Iteration 3 RMS(Cart)= 0.00337706 RMS(Int)= 0.00022248 Iteration 4 RMS(Cart)= 0.00000510 RMS(Int)= 0.00022243 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04754 0.00032 -0.00221 0.00331 0.00110 2.04865 R2 2.05167 0.00055 0.00005 0.00214 0.00218 2.05386 R3 2.94442 0.00147 -0.01073 0.00391 -0.00682 2.93760 R4 2.85075 -0.00136 0.00677 -0.01398 -0.00721 2.84354 R5 2.04974 0.00025 -0.00012 0.00102 0.00089 2.05063 R6 2.04895 0.00047 -0.00281 0.00430 0.00148 2.05043 R7 2.86145 -0.00073 0.00043 -0.00948 -0.00905 2.85240 R8 2.02505 0.00055 -0.00098 0.00390 0.00292 2.02797 R9 2.02917 0.00011 -0.00029 0.00080 0.00051 2.02968 R10 2.49155 -0.00280 0.00685 -0.01236 -0.00551 2.48604 R11 2.03427 -0.00019 0.00036 -0.00055 -0.00019 2.03408 R12 2.02873 0.00018 -0.00136 0.00221 0.00086 2.02959 R13 2.02917 -0.00008 0.00081 -0.00079 0.00003 2.02919 R14 2.49022 -0.00205 0.00348 -0.00782 -0.00435 2.48587 R15 2.03525 -0.00014 -0.00111 0.00063 -0.00048 2.03477 A1 1.87175 0.00016 -0.00282 0.00647 0.00332 1.87507 A2 1.90117 0.00075 -0.00024 0.01363 0.01289 1.91406 A3 1.93343 -0.00053 0.00503 -0.00779 -0.00300 1.93042 A4 1.86559 0.00072 0.01344 0.00944 0.02293 1.88852 A5 1.90336 -0.00053 0.01092 -0.00563 0.00571 1.90907 A6 1.98411 -0.00050 -0.02481 -0.01442 -0.03922 1.94488 A7 1.86529 0.00046 0.02002 0.00200 0.02223 1.88752 A8 1.90579 0.00057 -0.00161 0.01123 0.00889 1.91468 A9 1.98871 -0.00080 -0.02609 -0.01881 -0.04503 1.94367 A10 1.86359 0.00018 -0.00238 0.00708 0.00443 1.86802 A11 1.89883 -0.00018 0.01404 -0.00351 0.01106 1.90990 A12 1.93617 -0.00016 -0.00123 0.00343 0.00163 1.93781 A13 2.02964 0.00022 0.00083 0.00099 0.00170 2.03134 A14 2.13650 -0.00057 0.00075 -0.00598 -0.00535 2.13115 A15 2.11701 0.00035 -0.00145 0.00524 0.00366 2.12067 A16 2.19095 -0.00050 -0.01080 -0.00762 -0.01891 2.17204 A17 2.01807 0.00001 0.00676 -0.00061 0.00565 2.02372 A18 2.07416 0.00049 0.00575 0.00802 0.01327 2.08743 A19 2.03134 0.00008 0.00099 -0.00050 0.00047 2.03181 A20 2.12645 -0.00016 -0.00346 0.00127 -0.00220 2.12425 A21 2.12539 0.00009 0.00248 -0.00077 0.00169 2.12708 A22 2.17708 0.00057 -0.00551 0.00392 -0.00169 2.17540 A23 2.02250 -0.00103 0.00261 -0.00891 -0.00640 2.01610 A24 2.08359 0.00046 0.00306 0.00502 0.00798 2.09157 D1 1.12589 0.00052 0.04754 0.06996 0.11737 1.24326 D2 3.13560 0.00126 0.05438 0.08490 0.13934 -3.00825 D3 -0.97206 0.00092 0.03145 0.08444 0.11619 -0.85587 D4 -0.89121 -0.00043 0.04396 0.05060 0.09415 -0.79706 D5 1.11849 0.00031 0.05080 0.06555 0.11613 1.23462 D6 -2.98916 -0.00003 0.02787 0.06509 0.09297 -2.89618 D7 -2.99223 0.00005 0.03582 0.05994 0.09568 -2.89654 D8 -0.98252 0.00079 0.04266 0.07488 0.11766 -0.86486 D9 1.19301 0.00044 0.01973 0.07443 0.09451 1.28752 D10 0.35778 -0.00042 -0.10847 -0.06154 -0.16994 0.18785 D11 -2.77951 -0.00058 -0.12194 -0.06881 -0.19060 -2.97011 D12 2.41388 -0.00086 -0.10246 -0.06167 -0.16417 2.24971 D13 -0.72342 -0.00101 -0.11592 -0.06894 -0.18483 -0.90825 D14 -1.78972 -0.00064 -0.09341 -0.06286 -0.15642 -1.94613 D15 1.35617 -0.00079 -0.10687 -0.07013 -0.17708 1.17909 D16 -1.37103 -0.00128 -0.08714 -0.22637 -0.31371 -1.68474 D17 1.77606 -0.00129 -0.13664 -0.18100 -0.31784 1.45822 D18 2.83316 -0.00123 -0.10616 -0.21447 -0.32059 2.51257 D19 -0.30293 -0.00125 -0.15566 -0.16910 -0.32473 -0.62766 D20 0.78816 -0.00124 -0.11098 -0.22295 -0.33377 0.45440 D21 -2.34793 -0.00126 -0.16048 -0.17758 -0.33790 -2.68583 D22 -0.02841 0.00061 0.05196 -0.02843 0.02353 -0.00489 D23 3.10752 0.00063 0.10293 -0.07515 0.02778 3.13530 D24 3.10478 0.00109 0.03016 0.00932 0.03948 -3.13893 D25 -0.04247 0.00111 0.08112 -0.03740 0.04373 0.00125 D26 -0.02321 0.00081 0.03232 -0.00538 0.02689 0.00368 D27 3.11394 0.00097 0.04622 0.00209 0.04836 -3.12088 D28 3.11951 0.00060 0.02838 -0.01349 0.01485 3.13435 D29 -0.02652 0.00076 0.04228 -0.00601 0.03632 0.00979 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.586401 0.001800 NO RMS Displacement 0.162990 0.001200 NO Predicted change in Energy=-2.812217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070963 -0.004182 0.097359 2 1 0 -0.166693 0.108515 1.171325 3 1 0 0.985887 0.070614 -0.144975 4 6 0 -0.816790 1.156430 -0.619039 5 1 0 -0.250386 2.068913 -0.463790 6 1 0 -0.837329 0.973193 -1.688301 7 6 0 -3.295040 0.819007 -0.616315 8 1 0 -3.258182 0.227323 -1.510862 9 1 0 -4.267347 0.977008 -0.188226 10 6 0 -2.212818 1.332955 -0.072861 11 1 0 -2.297129 1.925294 0.821923 12 6 0 -1.271070 -2.171944 0.422281 13 1 0 -1.509282 -1.930844 1.441412 14 1 0 -1.626722 -3.117984 0.059549 15 6 0 -0.590428 -1.346102 -0.342679 16 1 0 -0.384812 -1.610166 -1.366099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084097 0.000000 3 H 1.086854 1.750007 0.000000 4 C 1.554511 2.173972 2.157170 0.000000 5 H 2.155181 2.554166 2.371332 1.085146 0.000000 6 H 2.175124 3.061843 2.553551 1.085043 1.744859 7 C 3.403181 3.672467 4.371337 2.501116 3.294761 8 H 3.577476 4.094575 4.461202 2.760250 3.678947 9 H 4.319020 4.406589 5.331031 3.481972 4.171830 10 C 2.530702 2.689587 3.439538 1.509425 2.132041 11 H 3.033758 2.821618 3.892677 2.204298 2.421331 12 C 2.499005 2.642198 3.231826 3.516929 4.451044 13 H 2.754500 2.456518 3.570480 3.775747 4.605722 14 H 3.481031 3.711876 4.127313 4.403077 5.391854 15 C 1.504735 2.141885 2.128600 2.527900 3.434039 16 H 2.195313 3.072452 2.488972 2.898061 3.790496 6 7 8 9 10 6 H 0.000000 7 C 2.685753 0.000000 8 H 2.539357 1.073155 0.000000 9 H 3.743696 1.074060 1.824776 0.000000 10 C 2.151986 1.315557 2.093574 2.088324 0.000000 11 H 3.055935 2.070804 3.041153 2.408611 1.076389 12 C 3.812424 3.757782 3.666352 4.389339 3.662837 13 H 4.322043 3.871027 4.053672 4.326459 3.666111 14 H 4.518390 4.328969 4.039669 4.878858 4.491314 15 C 2.692728 3.475269 3.310170 4.352060 3.143612 16 H 2.642410 3.864257 3.413733 4.811957 3.698112 11 12 13 14 15 11 H 0.000000 12 C 4.242626 0.000000 13 H 3.984252 1.074013 0.000000 14 H 5.144444 1.073803 1.825552 0.000000 15 C 3.869258 1.315467 2.090263 2.091712 0.000000 16 H 4.576448 2.073487 3.041280 2.418331 1.076752 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 -0.680254 1.121036 -0.241025 2 1 0 -0.707314 1.037707 -1.321576 3 1 0 -1.114481 2.081915 0.022436 4 6 0 0.795166 1.104340 0.248223 5 1 0 1.255866 2.045082 -0.035152 6 1 0 0.820723 1.051633 1.331685 7 6 0 1.766259 -1.200313 0.214561 8 1 0 1.388952 -1.419554 1.194986 9 1 0 2.325162 -1.980692 -0.267354 10 6 0 1.565913 -0.037879 -0.367933 11 1 0 1.967811 0.140819 -1.350357 12 6 0 -1.959042 -1.025984 -0.246603 13 1 0 -1.796336 -1.164112 -1.299196 14 1 0 -2.522032 -1.791044 0.254175 15 6 0 -1.483095 0.018910 0.395365 16 1 0 -1.648028 0.117590 1.454825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1531766 2.5629212 1.9346187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1745520455 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) = -231.690306727 A.U. after 13 cycles Convg = 0.5895D-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 0.002497085 0.000566733 -0.001696006 2 1 -0.000804465 -0.000073287 -0.000157032 3 1 0.000010097 -0.000728479 0.000086460 4 6 0.001167205 0.002096017 0.002302918 5 1 -0.000551029 0.000852635 -0.000134525 6 1 -0.001192923 -0.001482245 0.000891861 7 6 -0.001791139 0.002126659 0.001007756 8 1 0.000249785 -0.000065666 -0.000441281 9 1 0.000089532 -0.001182976 0.000092028 10 6 -0.000509809 0.001470275 -0.004142566 11 1 0.000708610 -0.001251200 0.000754080 12 6 -0.000496977 -0.000917305 -0.000772363 13 1 0.000448421 -0.000383557 0.000254530 14 1 -0.000183043 0.000253342 0.000121016 15 6 0.000001773 -0.001218776 0.001842573 16 1 0.000356877 -0.000062168 -0.000009449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142566 RMS 0.001181775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002978130 RMS 0.000922908 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= 9.23D-01 RLast= 9.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00244 0.00312 0.01271 0.01368 Eigenvalues --- 0.02682 0.02689 0.02796 0.03484 0.04075 Eigenvalues --- 0.04350 0.05344 0.05379 0.08995 0.09294 Eigenvalues --- 0.12647 0.13025 0.15421 0.15943 0.15998 Eigenvalues --- 0.16002 0.16032 0.16400 0.19444 0.21922 Eigenvalues --- 0.22301 0.24288 0.28518 0.29011 0.29980 Eigenvalues --- 0.37139 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37263 0.37486 0.37901 Eigenvalues --- 0.54091 0.566411000.000001000.000001000.00000 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=-1.07753550D-03. Quartic linear search produced a step of 0.33231. Iteration 1 RMS(Cart)= 0.10220424 RMS(Int)= 0.01832835 Iteration 2 RMS(Cart)= 0.02292582 RMS(Int)= 0.00056495 Iteration 3 RMS(Cart)= 0.00054434 RMS(Int)= 0.00019892 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00019892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04865 -0.00009 0.00037 0.00008 0.00045 2.04910 R2 2.05386 -0.00006 0.00073 -0.00059 0.00013 2.05399 R3 2.93760 0.00264 -0.00227 0.00804 0.00578 2.94338 R4 2.84354 0.00161 -0.00240 0.00586 0.00346 2.84700 R5 2.05063 0.00041 0.00030 0.00101 0.00130 2.05193 R6 2.05043 -0.00061 0.00049 -0.00169 -0.00120 2.04924 R7 2.85240 0.00030 -0.00301 -0.00093 -0.00394 2.84846 R8 2.02797 0.00041 0.00097 0.00208 0.00305 2.03102 R9 2.02968 -0.00022 0.00017 -0.00092 -0.00075 2.02893 R10 2.48604 0.00058 -0.00183 0.00115 -0.00068 2.48536 R11 2.03408 -0.00012 -0.00006 0.00011 0.00005 2.03413 R12 2.02959 0.00006 0.00029 0.00072 0.00100 2.03059 R13 2.02919 -0.00020 0.00001 -0.00092 -0.00091 2.02828 R14 2.48587 0.00055 -0.00144 0.00179 0.00034 2.48622 R15 2.03477 0.00009 -0.00016 0.00091 0.00075 2.03552 A1 1.87507 0.00058 0.00110 0.00143 0.00245 1.87751 A2 1.91406 -0.00109 0.00428 -0.00946 -0.00537 1.90870 A3 1.93042 -0.00096 -0.00100 -0.00602 -0.00709 1.92333 A4 1.88852 -0.00014 0.00762 0.00772 0.01532 1.90384 A5 1.90907 -0.00121 0.00190 -0.00168 0.00031 1.90938 A6 1.94488 0.00276 -0.01303 0.00811 -0.00497 1.93992 A7 1.88752 -0.00036 0.00739 0.00883 0.01624 1.90375 A8 1.91468 -0.00095 0.00295 -0.00934 -0.00670 1.90798 A9 1.94367 0.00298 -0.01497 0.00765 -0.00743 1.93624 A10 1.86802 0.00091 0.00147 0.00793 0.00936 1.87738 A11 1.90990 -0.00113 0.00368 0.00030 0.00409 1.91399 A12 1.93781 -0.00151 0.00054 -0.01471 -0.01437 1.92343 A13 2.03134 -0.00019 0.00056 -0.00153 -0.00118 2.03016 A14 2.13115 -0.00071 -0.00178 -0.00452 -0.00651 2.12464 A15 2.12067 0.00091 0.00122 0.00632 0.00733 2.12800 A16 2.17204 0.00200 -0.00629 0.00690 -0.00022 2.17182 A17 2.02372 -0.00154 0.00188 -0.00864 -0.00758 2.01614 A18 2.08743 -0.00046 0.00441 0.00183 0.00539 2.09282 A19 2.03181 -0.00019 0.00015 -0.00178 -0.00164 2.03017 A20 2.12425 0.00011 -0.00073 0.00222 0.00147 2.12572 A21 2.12708 0.00008 0.00056 -0.00033 0.00022 2.12730 A22 2.17540 0.00175 -0.00056 0.00758 0.00700 2.18239 A23 2.01610 -0.00100 -0.00213 -0.00467 -0.00682 2.00929 A24 2.09157 -0.00075 0.00265 -0.00285 -0.00023 2.09135 D1 1.24326 -0.00001 0.03900 -0.03101 0.00797 1.25123 D2 -3.00825 0.00036 0.04631 -0.02165 0.02467 -2.98357 D3 -0.85587 -0.00019 0.03861 -0.04172 -0.00302 -0.85889 D4 -0.79706 -0.00001 0.03129 -0.03189 -0.00071 -0.79777 D5 1.23462 0.00035 0.03859 -0.02253 0.01600 1.25062 D6 -2.89618 -0.00020 0.03090 -0.04260 -0.01170 -2.90789 D7 -2.89654 -0.00011 0.03180 -0.03976 -0.00798 -2.90453 D8 -0.86486 0.00025 0.03910 -0.03040 0.00872 -0.85614 D9 1.28752 -0.00030 0.03141 -0.05046 -0.01897 1.26854 D10 0.18785 -0.00004 -0.05647 0.00707 -0.04936 0.13849 D11 -2.97011 0.00007 -0.06334 0.01110 -0.05217 -3.02228 D12 2.24971 -0.00066 -0.05455 0.00417 -0.05042 2.19930 D13 -0.90825 -0.00055 -0.06142 0.00820 -0.05323 -0.96148 D14 -1.94613 0.00011 -0.05198 0.01777 -0.03427 -1.98040 D15 1.17909 0.00022 -0.05885 0.02180 -0.03708 1.14201 D16 -1.68474 -0.00009 -0.10425 -0.09032 -0.19477 -1.87951 D17 1.45822 -0.00076 -0.10562 -0.16533 -0.27092 1.18729 D18 2.51257 -0.00077 -0.10654 -0.10629 -0.21296 2.29961 D19 -0.62766 -0.00144 -0.10791 -0.18131 -0.28911 -0.91677 D20 0.45440 -0.00027 -0.11091 -0.10736 -0.21829 0.23610 D21 -2.68583 -0.00095 -0.11229 -0.18238 -0.29444 -2.98028 D22 -0.00489 -0.00048 0.00782 -0.03014 -0.02248 -0.02736 D23 3.13530 0.00021 0.00923 0.04743 0.05680 -3.09109 D24 -3.13893 -0.00124 0.01312 -0.07385 -0.06088 3.08338 D25 0.00125 -0.00055 0.01453 0.00372 0.01840 0.01966 D26 0.00368 -0.00048 0.00894 -0.01518 -0.00626 -0.00258 D27 -3.12088 -0.00059 0.01607 -0.01936 -0.00327 -3.12415 D28 3.13435 -0.00014 0.00493 -0.00306 0.00186 3.13622 D29 0.00979 -0.00025 0.01207 -0.00724 0.00485 0.01464 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.549916 0.001800 NO RMS Displacement 0.120953 0.001200 NO Predicted change in Energy=-8.254961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063729 -0.001767 0.094265 2 1 0 -0.154059 0.128775 1.166918 3 1 0 0.991520 0.066995 -0.156989 4 6 0 -0.835444 1.139958 -0.631639 5 1 0 -0.289146 2.070487 -0.510341 6 1 0 -0.881370 0.923395 -1.693211 7 6 0 -3.324692 0.932342 -0.698430 8 1 0 -3.299444 0.518326 -1.689937 9 1 0 -4.292231 1.010199 -0.239562 10 6 0 -2.226250 1.291472 -0.070586 11 1 0 -2.281237 1.659443 0.939483 12 6 0 -1.216883 -2.191159 0.486235 13 1 0 -1.404297 -1.957078 1.518091 14 1 0 -1.573598 -3.143073 0.141812 15 6 0 -0.587473 -1.354983 -0.311001 16 1 0 -0.430768 -1.615299 -1.344407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084336 0.000000 3 H 1.086926 1.751827 0.000000 4 C 1.557568 2.172920 2.171252 0.000000 5 H 2.170391 2.569375 2.403942 1.085835 0.000000 6 H 2.172448 3.056262 2.569263 1.084409 1.750923 7 C 3.483505 3.765390 4.435276 2.498784 3.247352 8 H 3.731451 4.266945 4.578864 2.752766 3.586439 9 H 4.360705 4.458650 5.367912 3.481371 4.149967 10 C 2.525102 2.679040 3.443959 1.507342 2.133687 11 H 2.896783 2.630505 3.801194 2.197409 2.497874 12 C 2.505362 2.641026 3.223358 3.534329 4.473867 13 H 2.765438 2.457072 3.555659 3.812686 4.645361 14 H 3.485652 3.710920 4.119909 4.414460 5.408912 15 C 1.506566 2.138605 2.130484 2.527653 3.444209 16 H 2.192711 3.070035 2.502595 2.874585 3.781632 6 7 8 9 10 6 H 0.000000 7 C 2.638085 0.000000 8 H 2.451769 1.074771 0.000000 9 H 3.708720 1.073664 1.825145 0.000000 10 C 2.139414 1.315195 2.090884 2.091876 0.000000 11 H 3.071233 2.073701 3.041832 2.419868 1.076414 12 C 3.816150 3.950007 4.051431 4.498138 3.668459 13 H 4.345462 4.116994 4.473327 4.498249 3.708448 14 H 4.514715 4.514571 4.442937 4.978563 4.487345 15 C 2.681023 3.588081 3.572889 4.395955 3.122037 16 H 2.601859 3.909291 3.591802 4.798418 3.646326 11 12 13 14 15 11 H 0.000000 12 C 4.020624 0.000000 13 H 3.766037 1.074544 0.000000 14 H 4.919471 1.073320 1.824662 0.000000 15 C 3.676861 1.315649 2.091722 2.091590 0.000000 16 H 4.400491 2.073847 3.042774 2.418471 1.077149 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 0.721200 1.106924 0.220172 2 1 0 0.772879 1.028734 1.300450 3 1 0 1.172929 2.054327 -0.062274 4 6 0 -0.770727 1.100733 -0.227189 5 1 0 -1.228360 2.045516 0.050295 6 1 0 -0.821069 1.017411 -1.307220 7 6 0 -1.926234 -1.114801 -0.215535 8 1 0 -1.762168 -1.246234 -1.269546 9 1 0 -2.412775 -1.924303 0.295090 10 6 0 -1.521909 -0.035614 0.418195 11 1 0 -1.660011 0.045165 1.482653 12 6 0 1.998664 -1.048281 0.224125 13 1 0 1.905576 -1.151652 1.289627 14 1 0 2.530953 -1.828945 -0.285038 15 6 0 1.485402 -0.022488 -0.420269 16 1 0 1.583673 0.041143 -1.491036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2703735 2.4456256 1.8952123 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 220.4225419031 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) = -231.690984398 A.U. after 13 cycles Convg = 0.5771D-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 -0.000356480 0.001061835 -0.000384523 2 1 0.000228345 0.000065634 0.000164333 3 1 -0.000621829 0.000346584 -0.000446533 4 6 0.000930997 0.000821098 0.000638834 5 1 0.000414998 -0.000176222 0.000381164 6 1 0.000068467 0.000113322 -0.000105275 7 6 -0.001114052 -0.000474877 0.000502642 8 1 -0.000222687 0.001223635 -0.000106815 9 1 0.000049936 0.000734586 -0.000392249 10 6 0.000176015 -0.004232384 -0.000181558 11 1 -0.000160071 0.001856997 -0.000466501 12 6 0.000581531 -0.000095374 -0.000098452 13 1 0.000357775 -0.000187582 -0.000058686 14 1 -0.000370617 0.000125335 -0.000146859 15 6 -0.000206203 -0.000694887 0.000422638 16 1 0.000243875 -0.000487702 0.000277840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232384 RMS 0.000815696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002644126 RMS 0.000779932 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= 8.21D-01 RLast= 6.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00258 0.00317 0.01275 0.01794 Eigenvalues --- 0.02687 0.02698 0.03182 0.03484 0.04124 Eigenvalues --- 0.04822 0.05359 0.05415 0.08952 0.09300 Eigenvalues --- 0.12593 0.13260 0.15332 0.15949 0.15995 Eigenvalues --- 0.16001 0.16034 0.16375 0.19450 0.21392 Eigenvalues --- 0.22147 0.22566 0.28628 0.28721 0.29480 Eigenvalues --- 0.37131 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37260 0.37303 0.37429 0.37893 Eigenvalues --- 0.54138 0.565681000.000001000.000001000.00000 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=-6.07145089D-04. Quartic linear search produced a step of -0.04317. Iteration 1 RMS(Cart)= 0.09175012 RMS(Int)= 0.00338752 Iteration 2 RMS(Cart)= 0.00494481 RMS(Int)= 0.00010464 Iteration 3 RMS(Cart)= 0.00001185 RMS(Int)= 0.00010419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 0.00015 -0.00002 0.00064 0.00062 2.04971 R2 2.05399 -0.00048 -0.00001 -0.00153 -0.00154 2.05245 R3 2.94338 -0.00030 -0.00025 -0.00060 -0.00085 2.94253 R4 2.84700 0.00089 -0.00015 0.00455 0.00440 2.85140 R5 2.05193 0.00010 -0.00006 0.00048 0.00042 2.05235 R6 2.04924 0.00008 0.00005 -0.00036 -0.00031 2.04893 R7 2.84846 0.00084 0.00017 0.00019 0.00036 2.84882 R8 2.03102 -0.00038 -0.00013 0.00073 0.00060 2.03162 R9 2.02893 -0.00016 0.00003 -0.00089 -0.00085 2.02808 R10 2.48536 0.00067 0.00003 0.00159 0.00162 2.48698 R11 2.03413 0.00021 0.00000 0.00088 0.00088 2.03500 R12 2.03059 -0.00016 -0.00004 0.00031 0.00027 2.03086 R13 2.02828 0.00006 0.00004 -0.00040 -0.00036 2.02792 R14 2.48622 -0.00036 -0.00001 0.00059 0.00058 2.48679 R15 2.03552 -0.00011 -0.00003 0.00045 0.00042 2.03594 A1 1.87751 0.00046 -0.00011 -0.00070 -0.00082 1.87669 A2 1.90870 -0.00036 0.00023 -0.00206 -0.00184 1.90686 A3 1.92333 -0.00081 0.00031 -0.00027 0.00003 1.92336 A4 1.90384 -0.00149 -0.00066 -0.00333 -0.00400 1.89984 A5 1.90938 -0.00052 -0.00001 0.00031 0.00030 1.90968 A6 1.93992 0.00264 0.00021 0.00581 0.00603 1.94595 A7 1.90375 -0.00147 -0.00070 -0.00152 -0.00223 1.90153 A8 1.90798 -0.00022 0.00029 -0.00210 -0.00180 1.90618 A9 1.93624 0.00240 0.00032 0.00394 0.00427 1.94051 A10 1.87738 0.00040 -0.00040 0.00206 0.00165 1.87904 A11 1.91399 -0.00037 -0.00018 0.00312 0.00294 1.91693 A12 1.92343 -0.00081 0.00062 -0.00554 -0.00491 1.91852 A13 2.03016 -0.00009 0.00005 -0.00085 -0.00092 2.02924 A14 2.12464 0.00015 0.00028 -0.00088 -0.00072 2.12392 A15 2.12800 -0.00002 -0.00032 0.00245 0.00202 2.13002 A16 2.17182 0.00208 0.00001 0.00669 0.00622 2.17805 A17 2.01614 -0.00098 0.00033 -0.00470 -0.00485 2.01129 A18 2.09282 -0.00099 -0.00023 0.00163 0.00093 2.09375 A19 2.03017 0.00002 0.00007 -0.00074 -0.00067 2.02950 A20 2.12572 0.00001 -0.00006 0.00163 0.00157 2.12729 A21 2.12730 -0.00003 -0.00001 -0.00089 -0.00090 2.12639 A22 2.18239 0.00025 -0.00030 0.00211 0.00179 2.18419 A23 2.00929 0.00023 0.00029 0.00035 0.00063 2.00991 A24 2.09135 -0.00048 0.00001 -0.00230 -0.00230 2.08904 D1 1.25123 -0.00022 -0.00034 -0.04666 -0.04700 1.20422 D2 -2.98357 -0.00071 -0.00107 -0.04625 -0.04731 -3.03089 D3 -0.85889 -0.00032 0.00013 -0.05204 -0.05190 -0.91079 D4 -0.79777 0.00029 0.00003 -0.04272 -0.04269 -0.84046 D5 1.25062 -0.00020 -0.00069 -0.04231 -0.04300 1.20761 D6 -2.90789 0.00020 0.00051 -0.04809 -0.04759 -2.95548 D7 -2.90453 0.00025 0.00034 -0.04459 -0.04425 -2.94878 D8 -0.85614 -0.00024 -0.00038 -0.04419 -0.04456 -0.90070 D9 1.26854 0.00015 0.00082 -0.04997 -0.04915 1.21939 D10 0.13849 0.00008 0.00213 -0.04440 -0.04227 0.09622 D11 -3.02228 0.00031 0.00225 -0.03506 -0.03280 -3.05508 D12 2.19930 -0.00017 0.00218 -0.04523 -0.04306 2.15624 D13 -0.96148 0.00006 0.00230 -0.03589 -0.03359 -0.99507 D14 -1.98040 -0.00068 0.00148 -0.04548 -0.04400 -2.02441 D15 1.14201 -0.00045 0.00160 -0.03614 -0.03454 1.10747 D16 -1.87951 -0.00147 0.00841 -0.14281 -0.13436 -2.01387 D17 1.18729 0.00008 0.01170 -0.08655 -0.07489 1.11241 D18 2.29961 -0.00093 0.00919 -0.14549 -0.13626 2.16335 D19 -0.91677 0.00062 0.01248 -0.08923 -0.07679 -0.99356 D20 0.23610 -0.00070 0.00942 -0.14657 -0.13711 0.09900 D21 -2.98028 0.00085 0.01271 -0.09031 -0.07764 -3.05791 D22 -0.02736 -0.00021 0.00097 0.01442 0.01545 -0.01192 D23 -3.09109 -0.00184 -0.00245 -0.04392 -0.04643 -3.13752 D24 3.08338 0.00152 0.00263 0.04349 0.04618 3.12956 D25 0.01966 -0.00011 -0.00079 -0.01485 -0.01570 0.00395 D26 -0.00258 -0.00020 0.00027 -0.00491 -0.00464 -0.00722 D27 -3.12415 -0.00045 0.00014 -0.01468 -0.01454 -3.13869 D28 3.13622 -0.00023 -0.00008 -0.00422 -0.00431 3.13191 D29 0.01464 -0.00048 -0.00021 -0.01400 -0.01421 0.00043 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.393061 0.001800 NO RMS Displacement 0.091083 0.001200 NO Predicted change in Energy=-3.391924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061969 -0.011863 0.086088 2 1 0 -0.118710 0.128450 1.160138 3 1 0 0.983891 0.058779 -0.198203 4 6 0 -0.854077 1.125870 -0.622960 5 1 0 -0.324541 2.063845 -0.483969 6 1 0 -0.892154 0.924254 -1.687615 7 6 0 -3.351569 1.011211 -0.757881 8 1 0 -3.321240 0.726325 -1.794091 9 1 0 -4.326358 1.096565 -0.317104 10 6 0 -2.252427 1.241427 -0.071675 11 1 0 -2.315112 1.521631 0.966217 12 6 0 -1.153318 -2.224419 0.542261 13 1 0 -1.269460 -2.003247 1.587509 14 1 0 -1.521555 -3.177609 0.214490 15 6 0 -0.593271 -1.373034 -0.290341 16 1 0 -0.497231 -1.630151 -1.332165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084662 0.000000 3 H 1.086111 1.750907 0.000000 4 C 1.557119 2.171416 2.167309 0.000000 5 H 2.168519 2.547785 2.411213 1.086059 0.000000 6 H 2.170609 3.056340 2.546947 1.084246 1.752032 7 C 3.546890 3.861274 4.473990 2.503761 3.216514 8 H 3.834428 4.397854 4.639680 2.760087 3.533495 9 H 4.424499 4.563309 5.412013 3.485850 4.120439 10 C 2.528583 2.703485 3.447959 1.507532 2.136142 11 H 2.864068 2.608206 3.791996 2.194707 2.521787 12 C 2.508892 2.643517 3.213868 3.559736 4.486561 13 H 2.770904 2.459879 3.538123 3.853582 4.661023 14 H 3.488384 3.713791 4.113609 4.434724 5.421580 15 C 1.508895 2.140923 2.132139 2.534398 3.452803 16 H 2.195393 3.073683 2.516362 2.868094 3.794057 6 7 8 9 10 6 H 0.000000 7 C 2.630721 0.000000 8 H 2.439462 1.075086 0.000000 9 H 3.701588 1.073212 1.824508 0.000000 10 C 2.135932 1.316051 2.091508 2.093421 0.000000 11 H 3.069935 2.075400 3.043700 2.423367 1.076877 12 C 3.867130 4.122132 4.343422 4.672860 3.687418 13 H 4.408975 4.350056 4.805786 4.751948 3.774524 14 H 4.565022 4.673399 4.744888 5.139851 4.488200 15 C 2.705409 3.675789 3.756380 4.476112 3.104194 16 H 2.609079 3.931137 3.706937 4.809111 3.593815 11 12 13 14 15 11 H 0.000000 12 C 3.944920 0.000000 13 H 3.728828 1.074686 0.000000 14 H 4.824695 1.073127 1.824242 0.000000 15 C 3.594824 1.315954 2.093017 2.091185 0.000000 16 H 4.303601 2.072939 3.043031 2.415783 1.077372 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 0.746984 1.095412 0.195540 2 1 0 0.835168 1.044817 1.275426 3 1 0 1.192149 2.032665 -0.125428 4 6 0 -0.759772 1.093479 -0.197275 5 1 0 -1.206994 2.032452 0.115529 6 1 0 -0.847205 1.030782 -1.276170 7 6 0 -2.043278 -1.056228 -0.211045 8 1 0 -2.019890 -1.108309 -1.284615 9 1 0 -2.543066 -1.861328 0.292750 10 6 0 -1.488696 -0.059240 0.445036 11 1 0 -1.525368 -0.036977 1.521058 12 6 0 2.057083 -1.044193 0.211876 13 1 0 2.041189 -1.099111 1.285041 14 1 0 2.562768 -1.842079 -0.297303 15 6 0 1.486041 -0.055249 -0.442063 16 1 0 1.521075 -0.036794 -1.518706 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4137823 2.3371458 1.8497286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5896411901 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) = -231.691393232 A.U. after 12 cycles Convg = 0.8209D-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 -0.000922966 0.000851622 -0.000136843 2 1 0.000168170 -0.000259466 0.000123541 3 1 0.000072289 0.000138786 -0.000476126 4 6 0.000359319 -0.002696973 0.000297813 5 1 -0.000079129 -0.000039419 0.000637583 6 1 0.000353363 0.000423968 -0.000491833 7 6 0.000567323 0.000729468 -0.000126489 8 1 -0.000099971 0.000002982 0.000462930 9 1 0.000058020 -0.000019538 0.000276446 10 6 -0.000635067 0.000445572 -0.000864318 11 1 -0.000443954 -0.000083914 -0.000034921 12 6 0.000723599 0.000507210 -0.000081504 13 1 -0.000019484 0.000106622 -0.000218844 14 1 -0.000014982 -0.000155583 -0.000077560 15 6 0.000168054 -0.000016160 0.000438497 16 1 -0.000254584 0.000064824 0.000271629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696973 RMS 0.000547344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002349804 RMS 0.000534128 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 10 11 Trust test= 1.21D+00 RLast= 3.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00258 0.00317 0.01271 0.01809 Eigenvalues --- 0.02687 0.02703 0.03421 0.03852 0.04305 Eigenvalues --- 0.04547 0.05318 0.05391 0.08988 0.09346 Eigenvalues --- 0.12616 0.12968 0.15252 0.15837 0.15999 Eigenvalues --- 0.16002 0.16093 0.16423 0.18498 0.19544 Eigenvalues --- 0.22203 0.22466 0.28567 0.28901 0.29928 Eigenvalues --- 0.37133 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37236 0.37248 0.37307 0.37398 0.37959 Eigenvalues --- 0.54118 0.572581000.000001000.000001000.00000 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=-3.36511232D-04. Quartic linear search produced a step of 0.49855. Iteration 1 RMS(Cart)= 0.12575320 RMS(Int)= 0.00568513 Iteration 2 RMS(Cart)= 0.00791517 RMS(Int)= 0.00008578 Iteration 3 RMS(Cart)= 0.00002491 RMS(Int)= 0.00008320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04971 0.00008 0.00031 0.00080 0.00110 2.05082 R2 2.05245 0.00020 -0.00077 0.00070 -0.00007 2.05239 R3 2.94253 -0.00102 -0.00042 -0.00451 -0.00493 2.93760 R4 2.85140 -0.00075 0.00219 -0.00346 -0.00127 2.85013 R5 2.05235 0.00001 0.00021 0.00025 0.00046 2.05282 R6 2.04893 0.00039 -0.00015 0.00171 0.00156 2.05049 R7 2.84882 0.00049 0.00018 0.00095 0.00113 2.84996 R8 2.03162 -0.00045 0.00030 -0.00061 -0.00031 2.03131 R9 2.02808 0.00006 -0.00043 0.00002 -0.00040 2.02768 R10 2.48698 -0.00088 0.00081 -0.00266 -0.00185 2.48512 R11 2.03500 -0.00003 0.00044 0.00024 0.00068 2.03568 R12 2.03086 -0.00019 0.00013 -0.00020 -0.00007 2.03079 R13 2.02792 0.00017 -0.00018 0.00035 0.00017 2.02809 R14 2.48679 -0.00083 0.00029 -0.00205 -0.00176 2.48503 R15 2.03594 -0.00030 0.00021 -0.00069 -0.00048 2.03545 A1 1.87669 0.00024 -0.00041 0.00090 0.00050 1.87719 A2 1.90686 0.00019 -0.00092 0.00545 0.00451 1.91137 A3 1.92336 -0.00064 0.00002 -0.00303 -0.00306 1.92031 A4 1.89984 -0.00089 -0.00199 -0.00833 -0.01031 1.88953 A5 1.90968 -0.00021 0.00015 -0.00183 -0.00165 1.90804 A6 1.94595 0.00126 0.00301 0.00656 0.00955 1.95550 A7 1.90153 -0.00116 -0.00111 -0.01287 -0.01393 1.88759 A8 1.90618 -0.00020 -0.00090 0.00615 0.00515 1.91132 A9 1.94051 0.00235 0.00213 0.01417 0.01625 1.95676 A10 1.87904 0.00032 0.00082 -0.00105 -0.00022 1.87882 A11 1.91693 -0.00088 0.00147 -0.01055 -0.00902 1.90791 A12 1.91852 -0.00050 -0.00245 0.00361 0.00102 1.91954 A13 2.02924 0.00011 -0.00046 0.00072 0.00019 2.02944 A14 2.12392 0.00030 -0.00036 0.00190 0.00147 2.12540 A15 2.13002 -0.00041 0.00101 -0.00261 -0.00167 2.12835 A16 2.17805 0.00077 0.00310 0.00414 0.00688 2.18493 A17 2.01129 0.00007 -0.00242 -0.00001 -0.00279 2.00850 A18 2.09375 -0.00084 0.00046 -0.00415 -0.00406 2.08969 A19 2.02950 0.00010 -0.00033 0.00038 0.00005 2.02955 A20 2.12729 -0.00013 0.00078 -0.00014 0.00064 2.12793 A21 2.12639 0.00003 -0.00045 -0.00025 -0.00070 2.12569 A22 2.18419 -0.00035 0.00089 -0.00101 -0.00013 2.18405 A23 2.00991 0.00028 0.00031 0.00088 0.00118 2.01109 A24 2.08904 0.00007 -0.00115 0.00016 -0.00100 2.08804 D1 1.20422 -0.00018 -0.02343 -0.06924 -0.09270 1.11152 D2 -3.03089 -0.00057 -0.02359 -0.07436 -0.09800 -3.12889 D3 -0.91079 0.00019 -0.02588 -0.05659 -0.08244 -0.99323 D4 -0.84046 -0.00007 -0.02129 -0.06867 -0.08997 -0.93043 D5 1.20761 -0.00047 -0.02144 -0.07378 -0.09527 1.11235 D6 -2.95548 0.00030 -0.02373 -0.05602 -0.07970 -3.03518 D7 -2.94878 -0.00002 -0.02206 -0.06502 -0.08707 -3.03585 D8 -0.90070 -0.00042 -0.02222 -0.07014 -0.09237 -0.99307 D9 1.21939 0.00035 -0.02450 -0.05237 -0.07681 1.14259 D10 0.09622 0.00009 -0.02107 -0.06174 -0.08282 0.01340 D11 -3.05508 0.00017 -0.01635 -0.05851 -0.07487 -3.12995 D12 2.15624 -0.00012 -0.02147 -0.06355 -0.08502 2.07122 D13 -0.99507 -0.00004 -0.01675 -0.06032 -0.07706 -1.07213 D14 -2.02441 -0.00056 -0.02194 -0.07098 -0.09291 -2.11732 D15 1.10747 -0.00048 -0.01722 -0.06775 -0.08496 1.02251 D16 -2.01387 -0.00072 -0.06699 -0.07693 -0.14393 -2.15780 D17 1.11241 -0.00057 -0.03733 -0.07860 -0.11597 0.99643 D18 2.16335 -0.00020 -0.06793 -0.06298 -0.13090 2.03245 D19 -0.99356 -0.00006 -0.03828 -0.06465 -0.10294 -1.09650 D20 0.09900 0.00024 -0.06836 -0.05749 -0.12581 -0.02682 D21 -3.05791 0.00039 -0.03871 -0.05916 -0.09786 3.12741 D22 -0.01192 0.00018 0.00770 0.01058 0.01830 0.00638 D23 -3.13752 0.00002 -0.02315 0.01229 -0.01087 3.13479 D24 3.12956 0.00000 0.02302 -0.00804 0.01499 -3.13864 D25 0.00395 -0.00016 -0.00783 -0.00634 -0.01418 -0.01023 D26 -0.00722 0.00013 -0.00231 0.00696 0.00464 -0.00258 D27 -3.13869 0.00005 -0.00725 0.00359 -0.00365 3.14084 D28 3.13191 0.00007 -0.00215 0.00347 0.00131 3.13322 D29 0.00043 -0.00001 -0.00708 0.00010 -0.00698 -0.00655 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.491406 0.001800 NO RMS Displacement 0.124725 0.001200 NO Predicted change in Energy=-2.375525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071387 -0.029016 0.074905 2 1 0 -0.077018 0.120839 1.149740 3 1 0 0.960023 0.034607 -0.259321 4 6 0 -0.877200 1.108952 -0.612256 5 1 0 -0.367558 2.048669 -0.419246 6 1 0 -0.882395 0.952001 -1.685904 7 6 0 -3.374725 1.121537 -0.839924 8 1 0 -3.322381 0.986366 -1.905027 9 1 0 -4.358701 1.190950 -0.417664 10 6 0 -2.292034 1.193781 -0.096978 11 1 0 -2.382727 1.335976 0.966973 12 6 0 -1.058862 -2.268652 0.618902 13 1 0 -1.053166 -2.066361 1.674325 14 1 0 -1.446882 -3.223622 0.320123 15 6 0 -0.621017 -1.393197 -0.259254 16 1 0 -0.643071 -1.634794 -1.308693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085246 0.000000 3 H 1.086076 1.751669 0.000000 4 C 1.554508 2.172853 2.157353 0.000000 5 H 2.156079 2.502531 2.417539 1.086304 0.000000 6 H 2.172689 3.062734 2.504248 1.085072 1.752758 7 C 3.615623 3.979326 4.506502 2.507912 3.174839 8 H 3.939555 4.540168 4.685422 2.768609 3.473760 9 H 4.484641 4.683450 5.445276 3.487899 4.082267 10 C 2.540876 2.758950 3.456286 1.508132 2.130328 11 H 2.828654 2.612711 3.790955 2.193654 2.547635 12 C 2.507391 2.637323 3.186248 3.599578 4.493875 13 H 2.769984 2.451917 3.493706 3.916890 4.667609 14 H 3.486779 3.708128 4.092066 4.468228 5.432187 15 C 1.508226 2.138575 2.130332 2.539880 3.454892 16 H 2.195379 3.073525 2.541258 2.840419 3.799332 6 7 8 9 10 6 H 0.000000 7 C 2.637449 0.000000 8 H 2.450046 1.074921 0.000000 9 H 3.708130 1.073000 1.824297 0.000000 10 C 2.137808 1.315070 2.091334 2.091402 0.000000 11 H 3.071838 2.072419 3.041966 2.417173 1.077236 12 C 3.964326 4.357152 4.699881 4.892060 3.744548 13 H 4.520045 4.676941 5.223049 5.090487 3.911629 14 H 4.666757 4.893128 5.117889 5.339613 4.516825 15 C 2.757463 3.774119 3.958315 4.546778 3.084005 16 H 2.625085 3.908841 3.795365 4.752333 3.491156 11 12 13 14 15 11 H 0.000000 12 C 3.855790 0.000000 13 H 3.720750 1.074649 0.000000 14 H 4.699378 1.073217 1.824315 0.000000 15 C 3.472123 1.315024 2.092517 2.090020 0.000000 16 H 4.126806 2.071299 3.041845 2.413198 1.077115 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 -0.765977 1.076885 -0.163684 2 1 0 -0.910467 1.066141 -1.239214 3 1 0 -1.192600 2.001112 0.214943 4 6 0 0.755327 1.075768 0.155894 5 1 0 1.183271 1.995826 -0.231937 6 1 0 0.899722 1.073514 1.231313 7 6 0 2.180167 -0.987652 0.197779 8 1 0 2.308602 -0.930670 1.263477 9 1 0 2.665697 -1.807226 -0.296072 10 6 0 1.464334 -0.103337 -0.461750 11 1 0 1.362668 -0.188489 -1.530791 12 6 0 -2.159432 -1.007453 -0.192426 13 1 0 -2.263224 -0.978716 -1.261665 14 1 0 -2.639396 -1.825477 0.309836 15 6 0 -1.477212 -0.095296 0.464713 16 1 0 -1.397517 -0.159510 1.536955 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6904140 2.1987834 1.7877085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6974008820 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) = -231.691629680 A.U. after 13 cycles Convg = 0.5836D-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 -0.001145253 0.000521623 -0.000102900 2 1 -0.000007474 0.000085252 -0.000265827 3 1 0.000509954 -0.000019948 -0.000009005 4 6 0.000346878 -0.001740175 0.000159952 5 1 -0.000058098 0.000503219 -0.000196660 6 1 0.000265497 0.000159064 0.000125294 7 6 0.000018663 -0.000397796 -0.001126577 8 1 -0.000111622 -0.000260595 0.000218397 9 1 -0.000080720 0.000245952 0.000191655 10 6 0.000821487 0.001155181 0.001379295 11 1 -0.000293539 -0.000693902 -0.000114327 12 6 -0.000327338 -0.000311465 0.000691757 13 1 -0.000140154 0.000130165 -0.000079286 14 1 0.000297312 -0.000215146 0.000053223 15 6 0.000239005 0.000660950 -0.001024678 16 1 -0.000334598 0.000177620 0.000099686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740175 RMS 0.000544407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001505871 RMS 0.000320990 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 11 12 Trust test= 9.95D-01 RLast= 4.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00253 0.00318 0.01268 0.01874 Eigenvalues --- 0.02699 0.02714 0.03432 0.03826 0.04350 Eigenvalues --- 0.04456 0.05293 0.05372 0.09121 0.09449 Eigenvalues --- 0.12760 0.13035 0.15461 0.15807 0.15999 Eigenvalues --- 0.16005 0.16049 0.16419 0.19007 0.20519 Eigenvalues --- 0.22196 0.22444 0.28372 0.29185 0.29813 Eigenvalues --- 0.37138 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37241 0.37291 0.37309 0.37424 0.37884 Eigenvalues --- 0.54438 0.577061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.41743611D-05. Quartic linear search produced a step of 0.03299. Iteration 1 RMS(Cart)= 0.02905551 RMS(Int)= 0.00037558 Iteration 2 RMS(Cart)= 0.00050889 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05082 -0.00025 0.00004 -0.00065 -0.00061 2.05021 R2 2.05239 0.00049 0.00000 0.00121 0.00121 2.05360 R3 2.93760 -0.00151 -0.00016 -0.00521 -0.00537 2.93223 R4 2.85013 -0.00025 -0.00004 -0.00056 -0.00060 2.84954 R5 2.05282 0.00037 0.00002 0.00112 0.00113 2.05395 R6 2.05049 -0.00015 0.00005 -0.00046 -0.00041 2.05008 R7 2.84996 -0.00014 0.00004 -0.00043 -0.00039 2.84956 R8 2.03131 -0.00019 -0.00001 -0.00048 -0.00049 2.03082 R9 2.02768 0.00017 -0.00001 0.00037 0.00036 2.02804 R10 2.48512 0.00057 -0.00006 0.00097 0.00091 2.48603 R11 2.03568 -0.00018 0.00002 -0.00051 -0.00049 2.03519 R12 2.03079 -0.00005 0.00000 -0.00016 -0.00016 2.03063 R13 2.02809 0.00007 0.00001 0.00015 0.00016 2.02824 R14 2.48503 0.00077 -0.00006 0.00124 0.00119 2.48622 R15 2.03545 -0.00013 -0.00002 -0.00043 -0.00044 2.03501 A1 1.87719 -0.00009 0.00002 -0.00034 -0.00033 1.87687 A2 1.91137 0.00004 0.00015 0.00004 0.00018 1.91156 A3 1.92031 0.00015 -0.00010 -0.00042 -0.00052 1.91978 A4 1.88953 0.00017 -0.00034 0.00121 0.00087 1.89040 A5 1.90804 0.00013 -0.00005 0.00059 0.00054 1.90857 A6 1.95550 -0.00039 0.00032 -0.00102 -0.00071 1.95479 A7 1.88759 0.00046 -0.00046 0.00336 0.00291 1.89050 A8 1.91132 0.00001 0.00017 0.00007 0.00023 1.91156 A9 1.95676 -0.00051 0.00054 -0.00173 -0.00120 1.95556 A10 1.87882 -0.00023 -0.00001 -0.00179 -0.00180 1.87702 A11 1.90791 -0.00003 -0.00030 -0.00060 -0.00089 1.90702 A12 1.91954 0.00030 0.00003 0.00072 0.00075 1.92028 A13 2.02944 0.00005 0.00001 0.00035 0.00035 2.02979 A14 2.12540 0.00024 0.00005 0.00102 0.00106 2.12646 A15 2.12835 -0.00029 -0.00006 -0.00135 -0.00141 2.12694 A16 2.18493 -0.00072 0.00023 -0.00285 -0.00263 2.18230 A17 2.00850 0.00067 -0.00009 0.00329 0.00318 2.01168 A18 2.08969 0.00006 -0.00013 -0.00035 -0.00049 2.08919 A19 2.02955 0.00002 0.00000 0.00019 0.00019 2.02974 A20 2.12793 -0.00014 0.00002 -0.00099 -0.00097 2.12696 A21 2.12569 0.00012 -0.00002 0.00083 0.00080 2.12649 A22 2.18405 -0.00050 0.00000 -0.00220 -0.00220 2.18185 A23 2.01109 0.00025 0.00004 0.00105 0.00109 2.01218 A24 2.08804 0.00026 -0.00003 0.00115 0.00111 2.08915 D1 1.11152 -0.00003 -0.00306 -0.01791 -0.02097 1.09055 D2 -3.12889 -0.00003 -0.00323 -0.01812 -0.02135 3.13295 D3 -0.99323 0.00001 -0.00272 -0.01833 -0.02105 -1.01428 D4 -0.93043 -0.00004 -0.00297 -0.01820 -0.02117 -0.95161 D5 1.11235 -0.00004 -0.00314 -0.01841 -0.02156 1.09079 D6 -3.03518 0.00000 -0.00263 -0.01862 -0.02125 -3.05644 D7 -3.03585 -0.00008 -0.00287 -0.01911 -0.02198 -3.05783 D8 -0.99307 -0.00008 -0.00305 -0.01932 -0.02236 -1.01543 D9 1.14259 -0.00003 -0.00253 -0.01953 -0.02206 1.12053 D10 0.01340 -0.00012 -0.00273 -0.02886 -0.03159 -0.01819 D11 -3.12995 -0.00012 -0.00247 -0.02576 -0.02823 3.12501 D12 2.07122 -0.00007 -0.00280 -0.02917 -0.03198 2.03924 D13 -1.07213 -0.00007 -0.00254 -0.02607 -0.02861 -1.10075 D14 -2.11732 -0.00001 -0.00307 -0.02791 -0.03098 -2.14830 D15 1.02251 -0.00001 -0.00280 -0.02481 -0.02761 0.99490 D16 -2.15780 0.00026 -0.00475 -0.01821 -0.02295 -2.18075 D17 0.99643 -0.00004 -0.00383 -0.02642 -0.03025 0.96618 D18 2.03245 0.00003 -0.00432 -0.02092 -0.02523 2.00722 D19 -1.09650 -0.00027 -0.00340 -0.02914 -0.03253 -1.12904 D20 -0.02682 0.00014 -0.00415 -0.01880 -0.02295 -0.04976 D21 3.12741 -0.00016 -0.00323 -0.02702 -0.03025 3.09717 D22 0.00638 0.00009 0.00060 -0.00381 -0.00320 0.00318 D23 3.13479 0.00041 -0.00036 0.00479 0.00442 3.13922 D24 -3.13864 0.00003 0.00049 0.00269 0.00318 -3.13545 D25 -0.01023 0.00035 -0.00047 0.01128 0.01081 0.00058 D26 -0.00258 0.00016 0.00015 0.00395 0.00411 0.00153 D27 3.14084 0.00016 -0.00012 0.00073 0.00061 3.14145 D28 3.13322 0.00031 0.00004 0.01028 0.01032 -3.13964 D29 -0.00655 0.00031 -0.00023 0.00706 0.00682 0.00028 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.102713 0.001800 NO RMS Displacement 0.028969 0.001200 NO Predicted change in Energy=-2.842429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075296 -0.030956 0.072042 2 1 0 -0.070489 0.120961 1.146267 3 1 0 0.954284 0.024933 -0.271172 4 6 0 -0.878809 1.108310 -0.609215 5 1 0 -0.375452 2.049990 -0.406171 6 1 0 -0.876229 0.961209 -1.684050 7 6 0 -3.372790 1.136953 -0.857163 8 1 0 -3.311558 1.037244 -1.925438 9 1 0 -4.360135 1.199884 -0.441318 10 6 0 -2.296794 1.182602 -0.101636 11 1 0 -2.398115 1.285343 0.965631 12 6 0 -1.041982 -2.273762 0.634637 13 1 0 -0.998813 -2.076677 1.690088 14 1 0 -1.433100 -3.230434 0.345193 15 6 0 -0.637482 -1.391687 -0.253768 16 1 0 -0.696342 -1.625878 -1.303226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.086718 1.751718 0.000000 4 C 1.551668 2.170243 2.155971 0.000000 5 H 2.156181 2.494838 2.426372 1.086902 0.000000 6 H 2.170195 3.060380 2.494718 1.084857 1.751912 7 C 3.619516 3.993890 4.505945 2.506439 3.165607 8 H 3.950237 4.558450 4.686019 2.766904 3.457534 9 H 4.487578 4.699528 5.445412 3.486575 4.074508 10 C 2.537310 2.764195 3.455206 1.507924 2.129943 11 H 2.815427 2.608880 3.789049 2.195397 2.560799 12 C 2.506227 2.634438 3.176408 3.607243 4.496929 13 H 2.766935 2.446863 3.475326 3.930056 4.670360 14 H 3.486388 3.705438 4.083739 4.476922 5.437466 15 C 1.507910 2.137681 2.130923 2.536645 3.455000 16 H 2.195640 3.072971 2.552426 2.826788 3.797325 6 7 8 9 10 6 H 0.000000 7 C 2.635800 0.000000 8 H 2.448443 1.074664 0.000000 9 H 3.706609 1.073191 1.824439 0.000000 10 C 2.138002 1.315550 2.092159 2.091186 0.000000 11 H 3.072784 2.072338 3.042073 2.415850 1.076977 12 C 3.983569 4.392164 4.761063 4.922808 3.750081 13 H 4.541870 4.738319 5.302577 5.155311 3.939280 14 H 4.690181 4.927689 5.186274 5.367853 4.518906 15 C 2.763842 3.773594 3.980561 4.539775 3.066500 16 H 2.621145 3.872412 3.784008 4.706505 3.448597 11 12 13 14 15 11 H 0.000000 12 C 3.823072 0.000000 13 H 3.712959 1.074562 0.000000 14 H 4.659231 1.073300 1.824418 0.000000 15 C 3.428301 1.315652 2.092450 2.091113 0.000000 16 H 4.064350 2.072326 3.042143 2.415512 1.076881 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 -0.764863 1.074604 -0.154791 2 1 0 -0.921645 1.073917 -1.228327 3 1 0 -1.190208 1.994399 0.237654 4 6 0 0.757173 1.073693 0.147001 5 1 0 1.185646 1.988179 -0.254845 6 1 0 0.913960 1.083218 1.220427 7 6 0 2.195779 -0.978256 0.193439 8 1 0 2.357006 -0.894522 1.252635 9 1 0 2.674657 -1.804277 -0.296565 10 6 0 1.455055 -0.114057 -0.466227 11 1 0 1.318246 -0.229624 -1.528209 12 6 0 -2.179757 -0.993763 -0.188078 13 1 0 -2.316376 -0.936378 -1.252373 14 1 0 -2.658896 -1.815425 0.309183 15 6 0 -1.465230 -0.105962 0.469343 16 1 0 -1.351332 -0.197045 1.536303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7483604 2.1848233 1.7828165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7228325510 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) = -231.691659953 A.U. after 10 cycles Convg = 0.4273D-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 -0.000370384 0.000373014 -0.000155865 2 1 0.000066477 0.000028233 -0.000007965 3 1 0.000157585 -0.000119173 0.000101737 4 6 0.000284120 -0.000390629 0.000236335 5 1 0.000021704 0.000085623 -0.000126976 6 1 0.000007452 0.000128553 -0.000041847 7 6 0.000065192 0.000363143 -0.000302828 8 1 -0.000044461 -0.000319916 0.000059672 9 1 -0.000035871 -0.000061675 0.000063852 10 6 -0.000098866 0.000268045 0.000366990 11 1 -0.000060749 -0.000220436 -0.000070570 12 6 0.000254383 -0.000098852 0.000027919 13 1 -0.000167618 0.000086451 0.000016543 14 1 -0.000017975 0.000025369 -0.000003507 15 6 0.000151732 -0.000204005 -0.000187649 16 1 -0.000212721 0.000056255 0.000024159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390629 RMS 0.000180629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000334429 RMS 0.000095181 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 1.07D+00 RLast= 1.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00234 0.00318 0.01292 0.01876 Eigenvalues --- 0.02687 0.02909 0.03247 0.03861 0.04243 Eigenvalues --- 0.04393 0.05227 0.05381 0.09105 0.09444 Eigenvalues --- 0.12841 0.13022 0.15096 0.15721 0.15990 Eigenvalues --- 0.16003 0.16035 0.16367 0.18909 0.19817 Eigenvalues --- 0.22195 0.22403 0.27433 0.28967 0.30219 Eigenvalues --- 0.37106 0.37204 0.37221 0.37230 0.37230 Eigenvalues --- 0.37251 0.37252 0.37298 0.37426 0.37778 Eigenvalues --- 0.54508 0.575051000.000001000.000001000.00000 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=-1.45821529D-05. Quartic linear search produced a step of 0.09463. Iteration 1 RMS(Cart)= 0.00947772 RMS(Int)= 0.00005064 Iteration 2 RMS(Cart)= 0.00006316 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00000 -0.00006 -0.00006 -0.00012 2.05009 R2 2.05360 0.00011 0.00011 0.00046 0.00058 2.05418 R3 2.93223 -0.00026 -0.00051 -0.00102 -0.00153 2.93070 R4 2.84954 0.00015 -0.00006 0.00042 0.00037 2.84990 R5 2.05395 0.00006 0.00011 0.00032 0.00043 2.05437 R6 2.05008 0.00002 -0.00004 0.00006 0.00002 2.05011 R7 2.84956 0.00021 -0.00004 0.00088 0.00084 2.85040 R8 2.03082 -0.00003 -0.00005 -0.00018 -0.00023 2.03059 R9 2.02804 0.00005 0.00003 0.00022 0.00025 2.02829 R10 2.48603 0.00012 0.00009 0.00022 0.00030 2.48633 R11 2.03519 -0.00009 -0.00005 -0.00032 -0.00036 2.03483 R12 2.03063 0.00003 -0.00002 0.00005 0.00003 2.03066 R13 2.02824 -0.00002 0.00001 -0.00002 -0.00001 2.02823 R14 2.48622 0.00000 0.00011 0.00002 0.00013 2.48635 R15 2.03501 -0.00002 -0.00004 -0.00012 -0.00016 2.03485 A1 1.87687 -0.00006 -0.00003 -0.00103 -0.00106 1.87580 A2 1.91156 -0.00001 0.00002 0.00023 0.00025 1.91181 A3 1.91978 0.00003 -0.00005 -0.00004 -0.00009 1.91970 A4 1.89040 0.00013 0.00008 0.00075 0.00084 1.89123 A5 1.90857 -0.00009 0.00005 -0.00128 -0.00123 1.90734 A6 1.95479 0.00000 -0.00007 0.00127 0.00121 1.95600 A7 1.89050 0.00008 0.00027 0.00090 0.00118 1.89168 A8 1.91156 0.00003 0.00002 0.00013 0.00016 1.91171 A9 1.95556 -0.00001 -0.00011 0.00104 0.00093 1.95649 A10 1.87702 -0.00008 -0.00017 -0.00159 -0.00176 1.87526 A11 1.90702 0.00001 -0.00008 0.00006 -0.00003 1.90699 A12 1.92028 -0.00003 0.00007 -0.00063 -0.00056 1.91972 A13 2.02979 0.00000 0.00003 0.00005 0.00008 2.02986 A14 2.12646 0.00008 0.00010 0.00062 0.00071 2.12717 A15 2.12694 -0.00008 -0.00013 -0.00065 -0.00079 2.12614 A16 2.18230 -0.00017 -0.00025 -0.00053 -0.00079 2.18151 A17 2.01168 0.00015 0.00030 0.00095 0.00125 2.01293 A18 2.08919 0.00002 -0.00005 -0.00041 -0.00046 2.08874 A19 2.02974 0.00001 0.00002 0.00010 0.00012 2.02985 A20 2.12696 -0.00001 -0.00009 -0.00019 -0.00029 2.12667 A21 2.12649 0.00000 0.00008 0.00009 0.00016 2.12665 A22 2.18185 -0.00012 -0.00021 -0.00050 -0.00071 2.18114 A23 2.01218 0.00010 0.00010 0.00047 0.00058 2.01275 A24 2.08915 0.00002 0.00011 0.00003 0.00013 2.08929 D1 1.09055 0.00002 -0.00198 -0.00107 -0.00306 1.08749 D2 3.13295 -0.00002 -0.00202 -0.00239 -0.00441 3.12854 D3 -1.01428 -0.00004 -0.00199 -0.00240 -0.00439 -1.01867 D4 -0.95161 0.00003 -0.00200 -0.00039 -0.00240 -0.95401 D5 1.09079 -0.00001 -0.00204 -0.00172 -0.00375 1.08704 D6 -3.05644 -0.00003 -0.00201 -0.00172 -0.00373 -3.06017 D7 -3.05783 0.00005 -0.00208 -0.00010 -0.00218 -3.06001 D8 -1.01543 0.00001 -0.00212 -0.00142 -0.00353 -1.01896 D9 1.12053 -0.00001 -0.00209 -0.00142 -0.00351 1.11702 D10 -0.01819 0.00004 -0.00299 -0.00867 -0.01166 -0.02985 D11 3.12501 -0.00002 -0.00267 -0.01291 -0.01558 3.10943 D12 2.03924 -0.00007 -0.00303 -0.01072 -0.01374 2.02550 D13 -1.10075 -0.00013 -0.00271 -0.01495 -0.01766 -1.11840 D14 -2.14830 0.00003 -0.00293 -0.00982 -0.01275 -2.16105 D15 0.99490 -0.00003 -0.00261 -0.01405 -0.01666 0.97824 D16 -2.18075 0.00012 -0.00217 0.01562 0.01345 -2.16729 D17 0.96618 0.00001 -0.00286 0.01264 0.00978 0.97596 D18 2.00722 0.00001 -0.00239 0.01379 0.01140 2.01862 D19 -1.12904 -0.00009 -0.00308 0.01080 0.00772 -1.12131 D20 -0.04976 0.00013 -0.00217 0.01606 0.01389 -0.03587 D21 3.09717 0.00003 -0.00286 0.01308 0.01021 3.10738 D22 0.00318 0.00023 -0.00030 0.00542 0.00512 0.00830 D23 3.13922 0.00033 0.00042 0.00854 0.00895 -3.13502 D24 -3.13545 -0.00011 0.00030 -0.00285 -0.00255 -3.13800 D25 0.00058 0.00000 0.00102 0.00026 0.00128 0.00186 D26 0.00153 0.00013 0.00039 0.00312 0.00351 0.00504 D27 3.14145 0.00020 0.00006 0.00753 0.00758 -3.13415 D28 -3.13964 -0.00006 0.00098 -0.00320 -0.00222 3.14132 D29 0.00028 0.00001 0.00065 0.00121 0.00185 0.00213 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.043232 0.001800 NO RMS Displacement 0.009475 0.001200 NO Predicted change in Energy=-7.544090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077636 -0.031195 0.072455 2 1 0 -0.070806 0.119128 1.146831 3 1 0 0.952421 0.020528 -0.270949 4 6 0 -0.876750 1.111668 -0.606102 5 1 0 -0.371733 2.052159 -0.400483 6 1 0 -0.872343 0.968484 -1.681472 7 6 0 -3.370226 1.133907 -0.860021 8 1 0 -3.306739 1.019606 -1.926580 9 1 0 -4.358666 1.196870 -0.446444 10 6 0 -2.296276 1.188490 -0.101900 11 1 0 -2.401271 1.297541 0.964190 12 6 0 -1.037553 -2.276795 0.634481 13 1 0 -0.984162 -2.083565 1.690194 14 1 0 -1.434216 -3.231210 0.345151 15 6 0 -0.643928 -1.390186 -0.254397 16 1 0 -0.719220 -1.617399 -1.304252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084862 0.000000 3 H 1.087023 1.751232 0.000000 4 C 1.550857 2.169667 2.156103 0.000000 5 H 2.156508 2.494263 2.428516 1.087127 0.000000 6 H 2.169603 3.059928 2.493583 1.084869 1.750970 7 C 3.614985 3.992919 4.502432 2.506470 3.169436 8 H 3.940486 4.552799 4.677575 2.767126 3.465458 9 H 4.483817 4.699553 5.442630 3.486616 4.077900 10 C 2.537793 2.766872 3.456406 1.508368 2.130479 11 H 2.821349 2.617840 3.795205 2.196482 2.559454 12 C 2.505999 2.633923 3.171355 3.612006 4.500479 13 H 2.766060 2.445674 3.467512 3.936245 4.674421 14 H 3.486369 3.704908 4.080369 4.480651 5.440481 15 C 1.508104 2.137741 2.130427 2.537159 3.456179 16 H 2.196132 3.073072 2.558300 2.821353 3.795155 6 7 8 9 10 6 H 0.000000 7 C 2.634685 0.000000 8 H 2.447238 1.074543 0.000000 9 H 3.705658 1.073324 1.824493 0.000000 10 C 2.137997 1.315711 2.092609 2.090989 0.000000 11 H 3.073341 2.072050 3.041984 2.414832 1.076784 12 C 3.990334 4.394063 4.751263 4.925905 3.759633 13 H 4.549246 4.748581 5.301423 5.168535 3.954692 14 H 4.696842 4.924918 5.170739 5.365345 4.525124 15 C 2.766232 3.764376 3.961547 4.530896 3.066444 16 H 2.617734 3.846408 3.746511 4.679905 3.435952 11 12 13 14 15 11 H 0.000000 12 C 3.839833 0.000000 13 H 3.737267 1.074579 0.000000 14 H 4.672044 1.073294 1.824494 0.000000 15 C 3.434689 1.315720 2.092359 2.091263 0.000000 16 H 4.058571 2.072396 3.042074 2.415809 1.076796 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 -0.762116 1.074443 -0.149695 2 1 0 -0.921688 1.080151 -1.222743 3 1 0 -1.189000 1.991328 0.248690 4 6 0 0.759830 1.074392 0.148358 5 1 0 1.187507 1.990516 -0.251210 6 1 0 0.919304 1.082034 1.221415 7 6 0 2.190415 -0.983263 0.191662 8 1 0 2.338836 -0.911174 1.253462 9 1 0 2.668642 -1.808573 -0.300461 10 6 0 1.458810 -0.111422 -0.468446 11 1 0 1.328736 -0.221088 -1.531704 12 6 0 -2.186970 -0.986658 -0.190796 13 1 0 -2.332529 -0.917328 -1.253210 14 1 0 -2.662827 -1.813203 0.301489 15 6 0 -1.460780 -0.110160 0.469143 16 1 0 -1.332118 -0.216658 1.532907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7491387 2.1844270 1.7827148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7181911687 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) = -231.691665876 A.U. after 10 cycles Convg = 0.3859D-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 0.000153026 0.000103687 -0.000016044 2 1 0.000019969 -0.000022059 0.000059348 3 1 -0.000017820 0.000027449 0.000068944 4 6 0.000020906 0.000053567 -0.000015524 5 1 -0.000013529 -0.000110958 -0.000008721 6 1 -0.000055863 -0.000001474 -0.000062507 7 6 0.000034130 -0.000158280 0.000083925 8 1 0.000017615 0.000087015 -0.000040530 9 1 0.000016403 0.000007453 -0.000030745 10 6 -0.000034030 -0.000006030 -0.000028203 11 1 0.000050496 0.000036405 0.000035478 12 6 -0.000094726 0.000109114 -0.000046989 13 1 0.000060552 -0.000041950 0.000017594 14 1 0.000091994 -0.000020988 -0.000005939 15 6 -0.000342214 -0.000012102 0.000008344 16 1 0.000093090 -0.000050848 -0.000018431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342214 RMS 0.000077145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163725 RMS 0.000054578 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Trust test= 7.85D-01 RLast= 4.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00212 0.00318 0.01379 0.01872 Eigenvalues --- 0.02668 0.02887 0.03453 0.04089 0.04357 Eigenvalues --- 0.04462 0.05318 0.05384 0.09116 0.09373 Eigenvalues --- 0.12870 0.13026 0.15240 0.15870 0.15996 Eigenvalues --- 0.16004 0.16084 0.16394 0.19159 0.20078 Eigenvalues --- 0.22207 0.22378 0.27014 0.29079 0.30274 Eigenvalues --- 0.37104 0.37219 0.37221 0.37230 0.37230 Eigenvalues --- 0.37246 0.37272 0.37308 0.37588 0.37966 Eigenvalues --- 0.54695 0.578231000.000001000.000001000.00000 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=-2.13636599D-06. Quartic linear search produced a step of -0.17526. Iteration 1 RMS(Cart)= 0.00329860 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05009 0.00006 0.00002 0.00008 0.00011 2.05020 R2 2.05418 -0.00004 -0.00010 0.00004 -0.00006 2.05412 R3 2.93070 -0.00006 0.00027 -0.00049 -0.00023 2.93047 R4 2.84990 0.00010 -0.00006 0.00038 0.00032 2.85022 R5 2.05437 -0.00010 -0.00007 -0.00016 -0.00024 2.05413 R6 2.05011 0.00006 0.00000 0.00013 0.00013 2.05023 R7 2.85040 -0.00007 -0.00015 0.00003 -0.00011 2.85029 R8 2.03059 0.00003 0.00004 0.00000 0.00004 2.03063 R9 2.02829 -0.00003 -0.00004 0.00001 -0.00004 2.02825 R10 2.48633 -0.00006 -0.00005 -0.00002 -0.00007 2.48626 R11 2.03483 0.00003 0.00006 -0.00003 0.00003 2.03486 R12 2.03066 0.00001 -0.00001 0.00003 0.00002 2.03068 R13 2.02823 -0.00001 0.00000 -0.00003 -0.00003 2.02820 R14 2.48635 -0.00007 -0.00002 -0.00010 -0.00012 2.48623 R15 2.03485 0.00002 0.00003 0.00001 0.00003 2.03488 A1 1.87580 -0.00005 0.00019 -0.00057 -0.00039 1.87542 A2 1.91181 0.00007 -0.00004 0.00035 0.00030 1.91211 A3 1.91970 0.00003 0.00002 0.00001 0.00002 1.91972 A4 1.89123 0.00004 -0.00015 0.00064 0.00049 1.89173 A5 1.90734 0.00007 0.00022 0.00011 0.00033 1.90767 A6 1.95600 -0.00016 -0.00021 -0.00053 -0.00075 1.95526 A7 1.89168 0.00000 -0.00021 0.00028 0.00007 1.89175 A8 1.91171 0.00008 -0.00003 0.00050 0.00047 1.91218 A9 1.95649 -0.00015 -0.00016 -0.00065 -0.00081 1.95568 A10 1.87526 -0.00001 0.00031 -0.00029 0.00002 1.87528 A11 1.90699 0.00007 0.00001 0.00037 0.00037 1.90736 A12 1.91972 0.00001 0.00010 -0.00018 -0.00009 1.91963 A13 2.02986 -0.00001 -0.00001 0.00000 -0.00001 2.02985 A14 2.12717 -0.00003 -0.00012 -0.00001 -0.00014 2.12703 A15 2.12614 0.00004 0.00014 0.00001 0.00015 2.12630 A16 2.18151 -0.00007 0.00014 -0.00058 -0.00044 2.18107 A17 2.01293 -0.00002 -0.00022 0.00025 0.00003 2.01297 A18 2.08874 0.00009 0.00008 0.00033 0.00041 2.08915 A19 2.02985 0.00000 -0.00002 0.00003 0.00001 2.02987 A20 2.12667 0.00003 0.00005 0.00008 0.00013 2.12680 A21 2.12665 -0.00003 -0.00003 -0.00010 -0.00013 2.12652 A22 2.18114 0.00001 0.00012 -0.00022 -0.00010 2.18104 A23 2.01275 0.00000 -0.00010 0.00022 0.00011 2.01286 A24 2.08929 -0.00001 -0.00002 0.00001 -0.00001 2.08928 D1 1.08749 0.00001 0.00054 0.00296 0.00350 1.09099 D2 3.12854 0.00004 0.00077 0.00305 0.00382 3.13236 D3 -1.01867 0.00001 0.00077 0.00272 0.00349 -1.01517 D4 -0.95401 0.00000 0.00042 0.00309 0.00351 -0.95049 D5 1.08704 0.00003 0.00066 0.00318 0.00384 1.09087 D6 -3.06017 0.00000 0.00065 0.00285 0.00351 -3.05666 D7 -3.06001 -0.00002 0.00038 0.00286 0.00324 -3.05677 D8 -1.01896 0.00002 0.00062 0.00294 0.00356 -1.01540 D9 1.11702 -0.00002 0.00061 0.00262 0.00323 1.12025 D10 -0.02985 -0.00004 0.00204 -0.00507 -0.00302 -0.03288 D11 3.10943 0.00004 0.00273 -0.00105 0.00168 3.11111 D12 2.02550 -0.00004 0.00241 -0.00569 -0.00328 2.02222 D13 -1.11840 0.00004 0.00309 -0.00167 0.00142 -1.11698 D14 -2.16105 -0.00004 0.00223 -0.00515 -0.00292 -2.16397 D15 0.97824 0.00004 0.00292 -0.00114 0.00178 0.98002 D16 -2.16729 -0.00001 -0.00236 0.00699 0.00463 -2.16266 D17 0.97596 -0.00002 -0.00171 0.00489 0.00318 0.97914 D18 2.01862 0.00003 -0.00200 0.00681 0.00481 2.02344 D19 -1.12131 0.00003 -0.00135 0.00472 0.00336 -1.11795 D20 -0.03587 0.00000 -0.00243 0.00705 0.00462 -0.03125 D21 3.10738 -0.00001 -0.00179 0.00495 0.00316 3.11055 D22 0.00830 -0.00008 -0.00090 -0.00125 -0.00215 0.00616 D23 -3.13502 -0.00007 -0.00157 0.00093 -0.00064 -3.13565 D24 -3.13800 0.00001 0.00045 -0.00167 -0.00122 -3.13923 D25 0.00186 0.00001 -0.00022 0.00051 0.00029 0.00215 D26 0.00504 -0.00002 -0.00061 0.00173 0.00112 0.00615 D27 -3.13415 -0.00011 -0.00133 -0.00245 -0.00378 -3.13793 D28 3.14132 0.00012 0.00039 0.00411 0.00450 -3.13737 D29 0.00213 0.00004 -0.00032 -0.00007 -0.00040 0.00173 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.014568 0.001800 NO RMS Displacement 0.003299 0.001200 NO Predicted change in Energy=-1.348503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078890 -0.030712 0.073405 2 1 0 -0.074197 0.119274 1.147895 3 1 0 0.952017 0.020441 -0.267425 4 6 0 -0.876267 1.112240 -0.606768 5 1 0 -0.369681 2.052154 -0.403047 6 1 0 -0.873087 0.967414 -1.681991 7 6 0 -3.369618 1.131862 -0.858428 8 1 0 -3.306632 1.013276 -1.924570 9 1 0 -4.357867 1.195656 -0.444571 10 6 0 -2.295193 1.191402 -0.101420 11 1 0 -2.399082 1.305250 0.964293 12 6 0 -1.039029 -2.276928 0.632715 13 1 0 -0.985912 -2.084901 1.688675 14 1 0 -1.432311 -3.232386 0.342273 15 6 0 -0.645773 -1.389234 -0.255144 16 1 0 -0.717580 -1.616774 -1.305191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084918 0.000000 3 H 1.086991 1.751003 0.000000 4 C 1.550737 2.169825 2.156340 0.000000 5 H 2.156363 2.495748 2.427579 1.087001 0.000000 6 H 2.169890 3.060363 2.495749 1.084937 1.750937 7 C 3.612311 3.988793 4.501230 2.506096 3.170794 8 H 3.937022 4.548398 4.676318 2.766419 3.466985 9 H 4.481286 4.695144 5.441266 3.486374 4.079331 10 C 2.536953 2.764610 3.455876 1.508309 2.130603 11 H 2.821662 2.616361 3.794434 2.196464 2.558506 12 C 2.506029 2.634027 3.170555 3.612378 4.501309 13 H 2.766130 2.445824 3.466173 3.937358 4.676566 14 H 3.486367 3.705014 4.078925 4.481700 5.441603 15 C 1.508271 2.137946 2.130789 2.536560 3.455612 16 H 2.196371 3.073343 2.558317 2.821435 3.794198 6 7 8 9 10 6 H 0.000000 7 C 2.634002 0.000000 8 H 2.446036 1.074564 0.000000 9 H 3.704996 1.073305 1.824488 0.000000 10 C 2.137934 1.315673 2.092514 2.091027 0.000000 11 H 3.073373 2.072274 3.042109 2.415315 1.076801 12 C 3.988879 4.390331 4.744173 4.922811 3.761146 13 H 4.548708 4.745246 5.295280 5.165547 3.956364 14 H 4.695603 4.923566 5.165008 5.365217 4.528943 15 C 2.764299 3.760214 3.954644 4.527381 3.066578 16 H 2.616140 3.845505 3.742191 4.679970 3.438573 11 12 13 14 15 11 H 0.000000 12 C 3.845997 0.000000 13 H 3.743649 1.074592 0.000000 14 H 4.680993 1.073278 1.824497 0.000000 15 C 3.438222 1.315654 2.092386 2.091114 0.000000 16 H 4.064017 2.072344 3.042100 2.415611 1.076814 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 -0.760656 1.074434 -0.150253 2 1 0 -0.918659 1.079298 -1.223592 3 1 0 -1.188590 1.991527 0.246437 4 6 0 0.760642 1.074418 0.150477 5 1 0 1.188549 1.991690 -0.245854 6 1 0 0.918721 1.078996 1.223826 7 6 0 2.186680 -0.985986 0.191306 8 1 0 2.331189 -0.917781 1.253923 9 1 0 2.665012 -1.810661 -0.301739 10 6 0 1.460266 -0.109740 -0.468627 11 1 0 1.334145 -0.214756 -1.532847 12 6 0 -2.186933 -0.985716 -0.191460 13 1 0 -2.332610 -0.916168 -1.253858 14 1 0 -2.666202 -1.809956 0.301343 15 6 0 -1.459617 -0.110258 0.468487 16 1 0 -1.333844 -0.215101 1.532780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455788 2.1863761 1.7838811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7388122736 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) = -231.691666784 A.U. after 9 cycles Convg = 0.3815D-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 -0.000036740 0.000031596 -0.000064154 2 1 -0.000022106 -0.000006580 0.000016449 3 1 -0.000025225 -0.000027864 -0.000008091 4 6 0.000033068 0.000151049 0.000034814 5 1 -0.000005897 -0.000015096 0.000003855 6 1 -0.000013893 -0.000031606 0.000001302 7 6 -0.000023237 -0.000046039 0.000066157 8 1 0.000008668 0.000036618 -0.000017364 9 1 0.000003648 0.000010897 -0.000020924 10 6 -0.000021816 -0.000069264 -0.000074651 11 1 0.000027796 0.000034909 0.000012964 12 6 0.000046969 -0.000026320 0.000000938 13 1 -0.000034393 0.000002482 -0.000000284 14 1 -0.000043740 0.000012672 0.000000630 15 6 0.000156736 -0.000093838 0.000056584 16 1 -0.000049839 0.000036384 -0.000008225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156736 RMS 0.000046610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092168 RMS 0.000024821 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Trust test= 6.74D-01 RLast= 1.71D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00207 0.00311 0.01683 0.01840 Eigenvalues --- 0.02621 0.03277 0.03687 0.04187 0.04449 Eigenvalues --- 0.04477 0.05317 0.05360 0.09140 0.09249 Eigenvalues --- 0.12809 0.13178 0.15362 0.15820 0.15998 Eigenvalues --- 0.16004 0.16058 0.16394 0.19160 0.20426 Eigenvalues --- 0.22195 0.23344 0.27178 0.28828 0.30300 Eigenvalues --- 0.37118 0.37216 0.37225 0.37228 0.37231 Eigenvalues --- 0.37255 0.37275 0.37314 0.37457 0.37848 Eigenvalues --- 0.54723 0.578601000.000001000.000001000.00000 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=-2.87397115D-07. Quartic linear search produced a step of -0.24594. Iteration 1 RMS(Cart)= 0.00050898 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 0.00002 -0.00003 0.00007 0.00005 2.05025 R2 2.05412 -0.00002 0.00001 -0.00007 -0.00005 2.05406 R3 2.93047 0.00005 0.00006 0.00009 0.00014 2.93061 R4 2.85022 0.00002 -0.00008 0.00013 0.00006 2.85027 R5 2.05413 -0.00002 0.00006 -0.00012 -0.00006 2.05408 R6 2.05023 0.00000 -0.00003 0.00006 0.00003 2.05026 R7 2.85029 -0.00001 0.00003 -0.00011 -0.00008 2.85021 R8 2.03063 0.00001 -0.00001 0.00005 0.00004 2.03068 R9 2.02825 -0.00001 0.00001 -0.00004 -0.00003 2.02822 R10 2.48626 -0.00001 0.00002 -0.00006 -0.00004 2.48622 R11 2.03486 0.00001 -0.00001 0.00005 0.00004 2.03490 R12 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03069 R13 2.02820 0.00000 0.00001 0.00000 0.00001 2.02821 R14 2.48623 0.00002 0.00003 -0.00003 0.00000 2.48622 R15 2.03488 0.00000 -0.00001 0.00003 0.00002 2.03490 A1 1.87542 0.00002 0.00009 0.00001 0.00011 1.87552 A2 1.91211 -0.00003 -0.00008 0.00001 -0.00007 1.91205 A3 1.91972 -0.00003 -0.00001 -0.00015 -0.00016 1.91956 A4 1.89173 -0.00001 -0.00012 0.00019 0.00006 1.89179 A5 1.90767 -0.00005 -0.00008 -0.00003 -0.00011 1.90756 A6 1.95526 0.00009 0.00018 -0.00002 0.00017 1.95542 A7 1.89175 0.00001 -0.00002 0.00008 0.00007 1.89181 A8 1.91218 -0.00001 -0.00012 0.00000 -0.00012 1.91206 A9 1.95568 -0.00002 0.00020 -0.00039 -0.00019 1.95549 A10 1.87528 0.00001 -0.00001 0.00025 0.00024 1.87552 A11 1.90736 0.00001 -0.00009 0.00023 0.00014 1.90750 A12 1.91963 0.00000 0.00002 -0.00014 -0.00012 1.91952 A13 2.02985 -0.00001 0.00000 -0.00004 -0.00004 2.02981 A14 2.12703 -0.00002 0.00003 -0.00015 -0.00012 2.12691 A15 2.12630 0.00003 -0.00004 0.00020 0.00017 2.12646 A16 2.18107 0.00004 0.00011 0.00002 0.00013 2.18120 A17 2.01297 -0.00005 -0.00001 -0.00026 -0.00027 2.01270 A18 2.08915 0.00001 -0.00010 0.00024 0.00014 2.08929 A19 2.02987 -0.00001 0.00000 -0.00006 -0.00006 2.02981 A20 2.12680 0.00001 -0.00003 0.00012 0.00008 2.12688 A21 2.12652 0.00000 0.00003 -0.00006 -0.00003 2.12649 A22 2.18104 0.00004 0.00002 0.00018 0.00021 2.18125 A23 2.01286 -0.00004 -0.00003 -0.00017 -0.00019 2.01267 A24 2.08928 -0.00001 0.00000 -0.00002 -0.00001 2.08926 D1 1.09099 0.00000 -0.00086 0.00105 0.00019 1.09118 D2 3.13236 0.00001 -0.00094 0.00139 0.00045 3.13281 D3 -1.01517 -0.00001 -0.00086 0.00095 0.00009 -1.01508 D4 -0.95049 -0.00001 -0.00086 0.00093 0.00006 -0.95043 D5 1.09087 0.00001 -0.00094 0.00127 0.00033 1.09120 D6 -3.05666 -0.00001 -0.00086 0.00083 -0.00004 -3.05669 D7 -3.05677 0.00000 -0.00080 0.00085 0.00005 -3.05671 D8 -1.01540 0.00001 -0.00088 0.00119 0.00032 -1.01508 D9 1.12025 -0.00001 -0.00080 0.00075 -0.00004 1.12021 D10 -0.03288 0.00003 0.00074 0.00017 0.00092 -0.03196 D11 3.11111 -0.00002 -0.00041 -0.00061 -0.00103 3.11008 D12 2.02222 0.00001 0.00081 0.00008 0.00089 2.02311 D13 -1.11698 -0.00004 -0.00035 -0.00071 -0.00105 -1.11804 D14 -2.16397 0.00003 0.00072 0.00028 0.00100 -2.16296 D15 0.98002 -0.00002 -0.00044 -0.00050 -0.00094 0.97908 D16 -2.16266 0.00000 -0.00114 0.00084 -0.00030 -2.16296 D17 0.97914 0.00002 -0.00078 0.00070 -0.00009 0.97905 D18 2.02344 0.00000 -0.00118 0.00083 -0.00035 2.02308 D19 -1.11795 0.00001 -0.00083 0.00069 -0.00014 -1.11809 D20 -0.03125 -0.00002 -0.00114 0.00047 -0.00066 -0.03192 D21 3.11055 -0.00001 -0.00078 0.00033 -0.00045 3.11009 D22 0.00616 -0.00002 0.00053 -0.00131 -0.00078 0.00538 D23 -3.13565 -0.00004 0.00016 -0.00115 -0.00100 -3.13665 D24 -3.13923 0.00002 0.00030 0.00010 0.00040 -3.13883 D25 0.00215 0.00000 -0.00007 0.00025 0.00018 0.00233 D26 0.00615 0.00000 -0.00028 -0.00021 -0.00049 0.00567 D27 -3.13793 0.00005 0.00093 0.00061 0.00153 -3.13639 D28 -3.13737 -0.00006 -0.00111 -0.00051 -0.00162 -3.13899 D29 0.00173 -0.00001 0.00010 0.00031 0.00040 0.00214 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001883 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-2.518041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078586 -0.030559 0.073362 2 1 0 -0.074093 0.119451 1.147876 3 1 0 0.952306 0.020735 -0.267399 4 6 0 -0.876216 1.112273 -0.606889 5 1 0 -0.369851 2.052295 -0.403278 6 1 0 -0.873194 0.967129 -1.682084 7 6 0 -3.369627 1.131364 -0.858261 8 1 0 -3.306666 1.013848 -1.924546 9 1 0 -4.357861 1.195127 -0.444404 10 6 0 -2.295092 1.190908 -0.101446 11 1 0 -2.398660 1.304585 0.964340 12 6 0 -1.039063 -2.276796 0.632726 13 1 0 -0.986635 -2.084686 1.688707 14 1 0 -1.433307 -3.231814 0.342131 15 6 0 -0.645032 -1.389335 -0.255021 16 1 0 -0.717525 -1.616494 -1.305113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086962 1.751069 0.000000 4 C 1.550812 2.169861 2.156432 0.000000 5 H 2.156456 2.495885 2.427715 1.086971 0.000000 6 H 2.169879 3.060358 2.495886 1.084951 1.751081 7 C 3.612332 3.988622 4.501303 2.506123 3.170770 8 H 3.937376 4.548545 4.676672 2.766405 3.466629 9 H 4.481360 4.695009 5.441361 3.486420 4.079296 10 C 2.536817 2.764356 3.455784 1.508266 2.130644 11 H 2.821205 2.615691 3.793999 2.196266 2.558421 12 C 2.506190 2.634112 3.170872 3.612333 4.501353 13 H 2.766465 2.446109 3.466791 3.937321 4.676691 14 H 3.486480 3.705087 4.079431 4.481304 5.441359 15 C 1.508300 2.137878 2.130713 2.536789 3.455796 16 H 2.196276 3.073217 2.558457 2.821146 3.793969 6 7 8 9 10 6 H 0.000000 7 C 2.633977 0.000000 8 H 2.445968 1.074588 0.000000 9 H 3.704962 1.073289 1.824471 0.000000 10 C 2.137823 1.315652 2.092445 2.091089 0.000000 11 H 3.073188 2.072356 3.042149 2.415577 1.076824 12 C 3.988597 4.389775 4.744471 4.922284 3.760531 13 H 4.548480 4.744331 5.295192 5.164543 3.955531 14 H 4.694923 4.922155 5.164586 5.363718 4.527683 15 C 2.764324 3.760485 3.955617 4.527739 3.066585 16 H 2.615617 3.845003 3.742466 4.679539 3.437883 11 12 13 14 15 11 H 0.000000 12 C 3.845095 0.000000 13 H 3.742416 1.074593 0.000000 14 H 4.679526 1.073282 1.824468 0.000000 15 C 3.437915 1.315653 2.092435 2.091100 0.000000 16 H 4.063168 2.072343 3.042134 2.415578 1.076824 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 0.760684 1.074602 0.150377 2 1 0 0.918605 1.079132 1.223756 3 1 0 1.188611 1.991760 -0.246091 4 6 0 -0.760685 1.074544 -0.150384 5 1 0 -1.188701 1.991691 0.246036 6 1 0 -0.918626 1.078992 -1.223768 7 6 0 -2.186508 -0.986041 -0.191318 8 1 0 -2.331954 -0.917094 -1.253783 9 1 0 -2.664890 -1.810734 0.301613 10 6 0 -1.459957 -0.109871 0.468524 11 1 0 -1.333481 -0.214887 1.532725 12 6 0 2.186561 -0.986026 0.191304 13 1 0 2.331850 -0.917186 1.253802 14 1 0 2.664801 -1.810810 -0.301597 15 6 0 1.459961 -0.109868 -0.468502 16 1 0 1.333450 -0.214905 -1.532697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444309 2.1867484 1.7839873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7401378274 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) = -231.691667009 A.U. after 14 cycles Convg = 0.1815D-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 0.000007647 -0.000001683 -0.000005159 2 1 -0.000002610 0.000002596 -0.000000146 3 1 -0.000004253 -0.000003435 -0.000003987 4 6 0.000017372 0.000026710 -0.000005070 5 1 0.000001316 -0.000008863 0.000002152 6 1 0.000007020 -0.000004069 0.000005387 7 6 -0.000014793 0.000039767 0.000002054 8 1 0.000000711 -0.000010190 0.000000217 9 1 0.000001348 -0.000011112 -0.000001853 10 6 -0.000013533 -0.000036232 0.000004551 11 1 -0.000001211 0.000011517 -0.000000216 12 6 0.000001269 0.000000539 0.000008175 13 1 0.000004769 -0.000003717 -0.000001386 14 1 -0.000001130 -0.000001329 -0.000001110 15 6 -0.000016545 0.000005028 -0.000002117 16 1 0.000012623 -0.000005528 -0.000001493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039767 RMS 0.000010862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027117 RMS 0.000006212 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Trust test= 8.93D-01 RLast= 3.84D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00206 0.00319 0.01708 0.02036 Eigenvalues --- 0.02684 0.03271 0.03849 0.04194 0.04438 Eigenvalues --- 0.04638 0.05305 0.05360 0.09022 0.09364 Eigenvalues --- 0.12787 0.13134 0.15249 0.15757 0.15997 Eigenvalues --- 0.16006 0.16025 0.16407 0.19209 0.20757 Eigenvalues --- 0.22235 0.22510 0.27337 0.29237 0.30045 Eigenvalues --- 0.37079 0.37158 0.37222 0.37228 0.37230 Eigenvalues --- 0.37257 0.37266 0.37313 0.37417 0.37789 Eigenvalues --- 0.54717 0.578501000.000001000.000001000.00000 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=-2.81092986D-08. Quartic linear search produced a step of -0.09686. Iteration 1 RMS(Cart)= 0.00021229 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 0.00000 0.00000 0.00001 0.00000 2.05025 R2 2.05406 0.00000 0.00001 -0.00002 -0.00001 2.05405 R3 2.93061 0.00000 -0.00001 0.00002 0.00001 2.93062 R4 2.85027 0.00000 -0.00001 0.00001 0.00000 2.85028 R5 2.05408 -0.00001 0.00001 -0.00002 -0.00002 2.05406 R6 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.85021 0.00003 0.00001 0.00006 0.00007 2.85028 R8 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R9 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R10 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R11 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R12 2.03069 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00001 0.00000 2.02821 R14 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R15 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 A1 1.87552 0.00000 -0.00001 0.00005 0.00004 1.87556 A2 1.91205 -0.00001 0.00001 -0.00006 -0.00005 1.91200 A3 1.91956 0.00000 0.00002 -0.00003 -0.00002 1.91954 A4 1.89179 0.00000 -0.00001 -0.00001 -0.00002 1.89177 A5 1.90756 -0.00001 0.00001 -0.00006 -0.00005 1.90752 A6 1.95542 0.00002 -0.00002 0.00011 0.00009 1.95551 A7 1.89181 -0.00001 -0.00001 -0.00003 -0.00004 1.89177 A8 1.91206 -0.00001 0.00001 -0.00009 -0.00008 1.91198 A9 1.95549 0.00001 0.00002 0.00001 0.00003 1.95551 A10 1.87552 0.00000 -0.00002 0.00006 0.00003 1.87556 A11 1.90750 0.00000 -0.00001 0.00004 0.00003 1.90753 A12 1.91952 0.00000 0.00001 0.00003 0.00004 1.91956 A13 2.02981 0.00000 0.00000 -0.00001 0.00000 2.02980 A14 2.12691 0.00000 0.00001 -0.00003 -0.00002 2.12689 A15 2.12646 0.00000 -0.00002 0.00004 0.00002 2.12649 A16 2.18120 0.00001 -0.00001 0.00005 0.00004 2.18124 A17 2.01270 0.00000 0.00003 -0.00005 -0.00002 2.01268 A18 2.08929 -0.00001 -0.00001 -0.00001 -0.00002 2.08926 A19 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02980 A20 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A21 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A22 2.18125 0.00000 -0.00002 0.00002 0.00000 2.18125 A23 2.01267 0.00000 0.00002 -0.00002 -0.00001 2.01267 A24 2.08926 0.00000 0.00000 0.00001 0.00001 2.08927 D1 1.09118 0.00000 -0.00002 -0.00024 -0.00026 1.09092 D2 3.13281 0.00000 -0.00004 -0.00024 -0.00029 3.13252 D3 -1.01508 0.00000 -0.00001 -0.00027 -0.00028 -1.01536 D4 -0.95043 0.00000 -0.00001 -0.00026 -0.00027 -0.95070 D5 1.09120 0.00000 -0.00003 -0.00027 -0.00030 1.09090 D6 -3.05669 0.00000 0.00000 -0.00029 -0.00029 -3.05698 D7 -3.05671 0.00000 -0.00001 -0.00025 -0.00026 -3.05697 D8 -1.01508 0.00000 -0.00003 -0.00025 -0.00028 -1.01537 D9 1.12021 0.00000 0.00000 -0.00028 -0.00028 1.11993 D10 -0.03196 0.00000 -0.00009 -0.00004 -0.00013 -0.03209 D11 3.11008 0.00000 0.00010 0.00007 0.00017 3.11025 D12 2.02311 0.00000 -0.00009 -0.00003 -0.00012 2.02299 D13 -1.11804 0.00000 0.00010 0.00008 0.00018 -1.11785 D14 -2.16296 0.00000 -0.00010 -0.00002 -0.00011 -2.16308 D15 0.97908 0.00000 0.00009 0.00009 0.00019 0.97926 D16 -2.16296 0.00000 0.00003 -0.00027 -0.00024 -2.16320 D17 0.97905 0.00000 0.00001 0.00018 0.00019 0.97924 D18 2.02308 0.00000 0.00003 -0.00025 -0.00022 2.02286 D19 -1.11809 0.00001 0.00001 0.00019 0.00021 -1.11789 D20 -0.03192 -0.00001 0.00006 -0.00036 -0.00030 -0.03222 D21 3.11009 0.00000 0.00004 0.00008 0.00013 3.11022 D22 0.00538 0.00001 0.00008 0.00037 0.00045 0.00582 D23 -3.13665 0.00000 0.00010 -0.00009 0.00000 -3.13665 D24 -3.13883 -0.00001 -0.00004 0.00001 -0.00003 -3.13886 D25 0.00233 -0.00001 -0.00002 -0.00046 -0.00047 0.00185 D26 0.00567 0.00000 0.00005 0.00000 0.00005 0.00571 D27 -3.13639 -0.00001 -0.00015 -0.00012 -0.00026 -3.13666 D28 -3.13899 0.00000 0.00016 -0.00004 0.00012 -3.13887 D29 0.00214 0.00000 -0.00004 -0.00016 -0.00019 0.00194 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.667012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.087 -DE/DX = 0.0 ! ! R6 R(4,6) 1.085 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0733 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3157 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3157 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4596 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5521 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.9828 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3916 -DE/DX = 0.0 ! ! A5 A(3,1,15) 109.2953 -DE/DX = 0.0 ! ! A6 A(4,1,15) 112.0374 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3929 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5531 -DE/DX = 0.0 ! ! A9 A(1,4,10) 112.0412 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4595 -DE/DX = 0.0 ! ! A11 A(5,4,10) 109.2917 -DE/DX = 0.0 ! ! A12 A(6,4,10) 109.9803 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.2994 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.8631 -DE/DX = 0.0 ! ! A15 A(9,7,10) 121.8373 -DE/DX = 0.0 ! ! A16 A(4,10,7) 124.9734 -DE/DX = 0.0 ! ! A17 A(4,10,11) 115.3193 -DE/DX = 0.0 ! ! A18 A(7,10,11) 119.7072 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.2994 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.8615 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8389 -DE/DX = 0.0 ! ! A22 A(1,15,12) 124.9765 -DE/DX = 0.0 ! ! A23 A(1,15,16) 115.3176 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.7059 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 62.52 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.4968 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -58.1599 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -54.4557 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.5211 -DE/DX = 0.0 ! ! D6 D(3,1,4,10) -175.1356 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -175.1368 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -58.16 -DE/DX = 0.0 ! ! D9 D(15,1,4,10) 64.1833 -DE/DX = 0.0 ! ! D10 D(2,1,15,12) -1.8311 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) 178.1946 -DE/DX = 0.0 ! ! D12 D(3,1,15,12) 115.9155 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -64.0588 -DE/DX = 0.0 ! ! D14 D(4,1,15,12) -123.9288 -DE/DX = 0.0 ! ! D15 D(4,1,15,16) 56.097 -DE/DX = 0.0 ! ! D16 D(1,4,10,7) -123.9285 -DE/DX = 0.0 ! ! D17 D(1,4,10,11) 56.0955 -DE/DX = 0.0 ! ! D18 D(5,4,10,7) 115.9141 -DE/DX = 0.0 ! ! D19 D(5,4,10,11) -64.062 -DE/DX = 0.0 ! ! D20 D(6,4,10,7) -1.8288 -DE/DX = 0.0 ! ! D21 D(6,4,10,11) 178.1952 -DE/DX = 0.0 ! ! D22 D(8,7,10,4) 0.3082 -DE/DX = 0.0 ! ! D23 D(8,7,10,11) -179.7168 -DE/DX = 0.0 ! ! D24 D(9,7,10,4) -179.8417 -DE/DX = 0.0 ! ! D25 D(9,7,10,11) 0.1333 -DE/DX = 0.0 ! ! D26 D(13,12,15,1) 0.3247 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.7021 -DE/DX = 0.0 ! ! D28 D(14,12,15,1) -179.8508 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.1225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078586 -0.030559 0.073362 2 1 0 -0.074093 0.119451 1.147876 3 1 0 0.952306 0.020735 -0.267399 4 6 0 -0.876216 1.112273 -0.606889 5 1 0 -0.369851 2.052295 -0.403278 6 1 0 -0.873194 0.967129 -1.682084 7 6 0 -3.369627 1.131364 -0.858261 8 1 0 -3.306666 1.013848 -1.924546 9 1 0 -4.357861 1.195127 -0.444404 10 6 0 -2.295092 1.190908 -0.101446 11 1 0 -2.398660 1.304585 0.964340 12 6 0 -1.039063 -2.276796 0.632726 13 1 0 -0.986635 -2.084686 1.688707 14 1 0 -1.433307 -3.231814 0.342131 15 6 0 -0.645032 -1.389335 -0.255021 16 1 0 -0.717525 -1.616494 -1.305113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084944 0.000000 3 H 1.086962 1.751069 0.000000 4 C 1.550812 2.169861 2.156432 0.000000 5 H 2.156456 2.495885 2.427715 1.086971 0.000000 6 H 2.169879 3.060358 2.495886 1.084951 1.751081 7 C 3.612332 3.988622 4.501303 2.506123 3.170770 8 H 3.937376 4.548545 4.676672 2.766405 3.466629 9 H 4.481360 4.695009 5.441361 3.486420 4.079296 10 C 2.536817 2.764356 3.455784 1.508266 2.130644 11 H 2.821205 2.615691 3.793999 2.196266 2.558421 12 C 2.506190 2.634112 3.170872 3.612333 4.501353 13 H 2.766465 2.446109 3.466791 3.937321 4.676691 14 H 3.486480 3.705087 4.079431 4.481304 5.441359 15 C 1.508300 2.137878 2.130713 2.536789 3.455796 16 H 2.196276 3.073217 2.558457 2.821146 3.793969 6 7 8 9 10 6 H 0.000000 7 C 2.633977 0.000000 8 H 2.445968 1.074588 0.000000 9 H 3.704962 1.073289 1.824471 0.000000 10 C 2.137823 1.315652 2.092445 2.091089 0.000000 11 H 3.073188 2.072356 3.042149 2.415577 1.076824 12 C 3.988597 4.389775 4.744471 4.922284 3.760531 13 H 4.548480 4.744331 5.295192 5.164543 3.955531 14 H 4.694923 4.922155 5.164586 5.363718 4.527683 15 C 2.764324 3.760485 3.955617 4.527739 3.066585 16 H 2.615617 3.845003 3.742466 4.679539 3.437883 11 12 13 14 15 11 H 0.000000 12 C 3.845095 0.000000 13 H 3.742416 1.074593 0.000000 14 H 4.679526 1.073282 1.824468 0.000000 15 C 3.437915 1.315653 2.092435 2.091100 0.000000 16 H 4.063168 2.072343 3.042134 2.415578 1.076824 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 0.760684 1.074602 0.150377 2 1 0 0.918605 1.079132 1.223756 3 1 0 1.188611 1.991760 -0.246091 4 6 0 -0.760685 1.074544 -0.150384 5 1 0 -1.188701 1.991691 0.246036 6 1 0 -0.918626 1.078992 -1.223768 7 6 0 -2.186508 -0.986041 -0.191318 8 1 0 -2.331954 -0.917094 -1.253783 9 1 0 -2.664890 -1.810734 0.301613 10 6 0 -1.459957 -0.109871 0.468524 11 1 0 -1.333481 -0.214887 1.532725 12 6 0 2.186561 -0.986026 0.191304 13 1 0 2.331850 -0.917186 1.253802 14 1 0 2.664801 -1.810810 -0.301597 15 6 0 1.459961 -0.109868 -0.468502 16 1 0 1.333450 -0.214905 -1.532697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7444309 2.1867484 1.7839873 ********************************************************************** 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 -- -11.16996 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52381 -0.50000 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50066 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90492 0.93241 Alpha virt. eigenvalues -- 0.94760 0.94781 1.01702 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08799 1.09198 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23011 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48697 1.62140 1.62820 1.65849 Alpha virt. eigenvalues -- 1.72964 1.76960 1.97845 2.18686 2.25566 Alpha virt. eigenvalues -- 2.49050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458636 0.391219 0.387701 0.248429 -0.045019 -0.041193 2 H 0.391219 0.501005 -0.023227 -0.041194 -0.001293 0.002908 3 H 0.387701 -0.023227 0.503804 -0.045021 -0.001410 -0.001293 4 C 0.248429 -0.041194 -0.045021 5.458674 0.387701 0.391224 5 H -0.045019 -0.001293 -0.001410 0.387701 0.503816 -0.023225 6 H -0.041193 0.002908 -0.001293 0.391224 -0.023225 0.501009 7 C 0.000848 0.000081 -0.000049 -0.078363 0.000534 0.001954 8 H 0.000001 0.000004 0.000000 -0.001964 0.000080 0.002359 9 H -0.000071 0.000001 0.000001 0.002631 -0.000064 0.000056 10 C -0.090310 -0.001260 0.003923 0.267065 -0.048819 -0.050536 11 H -0.000405 0.001947 -0.000024 -0.041263 -0.000154 0.002268 12 C -0.078346 0.001954 0.000533 0.000848 -0.000049 0.000081 13 H -0.001964 0.002358 0.000080 0.000001 0.000000 0.000004 14 H 0.002631 0.000056 -0.000064 -0.000071 0.000001 0.000001 15 C 0.267082 -0.050528 -0.048809 -0.090320 0.003923 -0.001260 16 H -0.041265 0.002267 -0.000154 -0.000405 -0.000024 0.001947 7 8 9 10 11 12 1 C 0.000848 0.000001 -0.000071 -0.090310 -0.000405 -0.078346 2 H 0.000081 0.000004 0.000001 -0.001260 0.001947 0.001954 3 H -0.000049 0.000000 0.000001 0.003923 -0.000024 0.000533 4 C -0.078363 -0.001964 0.002631 0.267065 -0.041263 0.000848 5 H 0.000534 0.000080 -0.000064 -0.048819 -0.000154 -0.000049 6 H 0.001954 0.002359 0.000056 -0.050536 0.002268 0.000081 7 C 5.187653 0.399981 0.396373 0.549011 -0.040200 -0.000064 8 H 0.399981 0.471999 -0.021818 -0.055068 0.002328 0.000000 9 H 0.396373 -0.021818 0.467192 -0.051148 -0.002165 0.000004 10 C 0.549011 -0.055068 -0.051148 5.266777 0.398153 0.000696 11 H -0.040200 0.002328 -0.002165 0.398153 0.461013 0.000060 12 C -0.000064 0.000000 0.000004 0.000696 0.000060 5.187650 13 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.399979 14 H 0.000004 0.000000 0.000000 0.000006 0.000001 0.396374 15 C 0.000696 0.000027 0.000006 0.001764 0.000186 0.549011 16 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.040204 13 14 15 16 1 C -0.001964 0.002631 0.267082 -0.041265 2 H 0.002358 0.000056 -0.050528 0.002267 3 H 0.000080 -0.000064 -0.048809 -0.000154 4 C 0.000001 -0.000071 -0.090320 -0.000405 5 H 0.000000 0.000001 0.003923 -0.000024 6 H 0.000004 0.000001 -0.001260 0.001947 7 C 0.000000 0.000004 0.000696 0.000060 8 H 0.000000 0.000000 0.000027 0.000028 9 H 0.000000 0.000000 0.000006 0.000001 10 C 0.000027 0.000006 0.001764 0.000186 11 H 0.000028 0.000001 0.000186 0.000019 12 C 0.399979 0.396374 0.549011 -0.040204 13 H 0.472006 -0.021817 -0.055070 0.002328 14 H -0.021817 0.467184 -0.051145 -0.002165 15 C -0.055070 -0.051145 5.266747 0.398151 16 H 0.002328 -0.002165 0.398151 0.461022 Mulliken atomic charges: 1 1 C -0.457975 2 H 0.213700 3 H 0.224009 4 C -0.457972 5 H 0.224004 6 H 0.213698 7 C -0.418519 8 H 0.202044 9 H 0.209000 10 C -0.190466 11 H 0.218210 12 C -0.418526 13 H 0.202041 14 H 0.209006 15 C -0.190462 16 H 0.218208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020266 2 H 0.000000 3 H 0.000000 4 C -0.020270 5 H 0.000000 6 H 0.000000 7 C -0.007475 8 H 0.000000 9 H 0.000000 10 C 0.027744 11 H 0.000000 12 C -0.007479 13 H 0.000000 14 H 0.000000 15 C 0.027746 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.7925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.3803 Z= 0.0001 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7348 YY= -38.3907 ZZ= -36.3679 XY= -0.0002 XZ= 0.6194 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9037 YY= 0.4404 ZZ= 2.4632 XY= -0.0002 XZ= 0.6194 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= 1.2390 ZZZ= 0.0004 XYY= 0.0011 XXY= -8.2165 XXZ= -0.0003 XZZ= -0.0005 YZZ= -0.8683 YYZ= 0.0003 XYZ= 0.3097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1193 YYYY= -250.3044 ZZZZ= -92.9487 XXXY= 0.0021 XXXZ= 8.4472 YYYX= -0.0023 YYYZ= -0.0002 ZZZX= 3.2500 ZZZY= -0.0001 XXYY= -136.6581 XXZZ= -121.0183 YYZZ= -59.6728 XXYZ= -0.0002 YYXZ= -3.8708 ZZXY= -0.0001 N-N= 2.187401378274D+02 E-N=-9.757313907323D+02 KE= 2.312793967190D+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,4,B6,1,A5,3,D4,0 H,7,B7,4,A6,1,D5,0 H,7,B8,4,A7,1,D6,0 C,7,B9,4,A8,1,D7,0 H,10,B10,7,A9,4,D8,0 C,7,B11,4,A10,1,D9,0 H,12,B12,7,A11,4,D10,0 H,12,B13,7,A12,4,D11,0 C,12,B14,7,A13,4,D12,0 H,15,B15,12,A14,7,D13,0 Variables: B1=1.08494363 B2=1.08696241 B3=1.55081244 B4=1.08697094 B5=1.08495088 B6=2.50612341 B7=1.07458791 B8=1.07328914 B9=1.31565187 B10=1.07682383 B11=4.3897754 B12=1.07459287 B13=1.07328182 B14=1.31565298 B15=1.07682387 A1=107.45956737 A2=108.39158803 A3=108.3929472 A4=109.55308902 A5=124.14800933 A6=92.31544542 A7=151.38512543 A8=29.54798369 A9=119.70722634 A10=55.37541254 A11=102.7602023 A12=113.81969492 A13=53.56710366 A14=119.70590985 D1=118.31299541 D2=-54.45572867 D3=62.52114222 D4=159.31499464 D5=-111.40951609 D6=68.60933965 D7=68.32855367 D8=179.97505357 D9=-7.47088523 D10=88.55441885 D11=-144.82206584 D12=-31.81346665 D13=-97.49203465 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0785855218,-0.030558 7726,0.0733620828|H,-0.0740925693,0.1194507917,1.1478757546|H,0.952306 2906,0.020734976,-0.2673992889|C,-0.8762155641,1.1122726505,-0.6068892 407|H,-0.3698505914,2.0522954374,-0.4032780966|H,-0.8731939424,0.96712 93505,-1.6820835032|C,-3.3696273632,1.131364435,-0.8582607987|H,-3.306 6662533,1.013848204,-1.924546409|H,-4.3578613873,1.1951273591,-0.44440 40721|C,-2.2950920683,1.1909084348,-0.1014462582|H,-2.3986600575,1.304 5847293,0.9643402694|C,-1.0390632724,-2.2767958893,0.6327262182|H,-0.9 8663516,-2.0846856805,1.6887067136|H,-1.4333073307,-3.2318142893,0.342 1314071|C,-0.6450315378,-1.3893349028,-0.2550207939|H,-0.7175249807,-1 .6164940573,-1.3051127311||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 691667|RMSD=1.815e-009|RMSF=1.086e-005|Thermal=0.|Dipole=0.1253485,0.0 809594,-0.0111902|PG=C01 [X(C6H10)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 12:39:51 2011.