Entering Link 1 = C:\G09W\l1.exe PID= 3716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\friday\chair_IRC_normal minimizatio n.chk -------------------------------------------- # opt rhf/3-21g guess=read geom=connectivity -------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- chair_IRC_normal minimization ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.73277 -1.16588 -0.27028 C -1.50729 0.00457 0.28116 H -1.21101 -2.09619 0.01718 H -0.70954 -1.12663 -1.3535 C -1.6312 1.16496 -0.32814 H -1.93205 -0.13286 1.26066 H -2.15567 1.98794 0.11954 H -1.20688 1.34198 -1.29789 C 0.73195 -1.16635 0.27033 C 1.50741 0.00364 -0.281 H 1.20994 -2.09695 -0.01702 H 0.70834 -1.12719 1.35342 C 1.63186 1.16366 0.32793 H 1.93239 -0.13405 -1.26041 H 2.157 1.98627 -0.1197 H 1.2076 1.3411 1.29775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.508 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.0842 estimate D2E/DX2 ! ! R4 R(1,9) 1.5613 estimate D2E/DX2 ! ! R5 R(2,5) 1.3165 estimate D2E/DX2 ! ! R6 R(2,6) 1.0764 estimate D2E/DX2 ! ! R7 R(5,7) 1.0737 estimate D2E/DX2 ! ! R8 R(5,8) 1.0732 estimate D2E/DX2 ! ! R9 R(9,10) 1.508 estimate D2E/DX2 ! ! R10 R(9,11) 1.0849 estimate D2E/DX2 ! ! R11 R(9,12) 1.0841 estimate D2E/DX2 ! ! R12 R(10,13) 1.316 estimate D2E/DX2 ! ! R13 R(10,14) 1.0765 estimate D2E/DX2 ! ! R14 R(13,15) 1.0737 estimate D2E/DX2 ! ! R15 R(13,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0175 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.3816 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.8212 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7735 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.7575 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.0175 estimate D2E/DX2 ! ! A7 A(1,2,5) 124.2808 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.8701 estimate D2E/DX2 ! ! A9 A(5,2,6) 119.7716 estimate D2E/DX2 ! ! A10 A(2,5,7) 121.9127 estimate D2E/DX2 ! ! A11 A(2,5,8) 121.7611 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.3248 estimate D2E/DX2 ! ! A13 A(1,9,10) 110.8295 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.776 estimate D2E/DX2 ! ! A15 A(1,9,12) 108.9965 estimate D2E/DX2 ! ! A16 A(10,9,11) 110.0044 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3922 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.7699 estimate D2E/DX2 ! ! A19 A(9,10,13) 124.2863 estimate D2E/DX2 ! ! A20 A(9,10,14) 115.8741 estimate D2E/DX2 ! ! A21 A(13,10,14) 119.7618 estimate D2E/DX2 ! ! A22 A(10,13,15) 121.9155 estimate D2E/DX2 ! ! A23 A(10,13,16) 121.7637 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3195 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -146.0803 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 37.1417 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -27.2684 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 155.9536 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 93.6085 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -83.1695 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -67.7508 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 171.1898 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 53.9348 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 171.1908 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 50.1314 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -67.1236 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 53.9302 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -67.1292 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 175.6158 estimate D2E/DX2 ! ! D16 D(1,2,5,7) -177.2248 estimate D2E/DX2 ! ! D17 D(1,2,5,8) 2.3414 estimate D2E/DX2 ! ! D18 D(6,2,5,7) -0.5649 estimate D2E/DX2 ! ! D19 D(6,2,5,8) 179.0013 estimate D2E/DX2 ! ! D20 D(1,9,10,13) 93.5899 estimate D2E/DX2 ! ! D21 D(1,9,10,14) -83.1839 estimate D2E/DX2 ! ! D22 D(11,9,10,13) -146.0791 estimate D2E/DX2 ! ! D23 D(11,9,10,14) 37.1471 estimate D2E/DX2 ! ! D24 D(12,9,10,13) -27.2733 estimate D2E/DX2 ! ! D25 D(12,9,10,14) 155.953 estimate D2E/DX2 ! ! D26 D(9,10,13,15) -177.2243 estimate D2E/DX2 ! ! D27 D(9,10,13,16) 2.361 estimate D2E/DX2 ! ! D28 D(14,10,13,15) -0.5683 estimate D2E/DX2 ! ! D29 D(14,10,13,16) 179.0169 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 -0.732774 -1.165883 -0.270284 2 6 0 -1.507292 0.004571 0.281165 3 1 0 -1.211006 -2.096191 0.017178 4 1 0 -0.709538 -1.126626 -1.353501 5 6 0 -1.631200 1.164961 -0.328135 6 1 0 -1.932048 -0.132862 1.260664 7 1 0 -2.155672 1.987938 0.119536 8 1 0 -1.206878 1.341981 -1.297885 9 6 0 0.731945 -1.166347 0.270330 10 6 0 1.507409 0.003642 -0.281000 11 1 0 1.209939 -2.096947 -0.017018 12 1 0 0.708338 -1.127192 1.353421 13 6 0 1.631856 1.163665 0.327931 14 1 0 1.932393 -0.134054 -1.260409 15 1 0 2.157004 1.986275 -0.119700 16 1 0 1.207597 1.341097 1.297750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507959 0.000000 3 H 1.084810 2.137914 0.000000 4 H 1.084177 2.141997 1.752223 0.000000 5 C 2.498670 1.316474 3.306194 2.674362 0.000000 6 H 2.202089 1.076441 2.433273 3.052205 2.073437 7 H 3.481837 2.092908 4.193206 3.736530 1.073672 8 H 2.751385 2.091007 3.681091 2.518821 1.073219 9 C 1.561303 2.526925 2.168814 2.171699 3.373072 10 C 2.527117 3.066667 3.447896 2.709726 3.346901 11 H 2.169137 3.447990 2.421187 2.532212 4.336924 12 H 2.171340 2.709176 2.531479 3.055781 3.681716 13 C 3.372852 3.346630 4.336483 3.681680 3.328356 14 H 3.024588 3.771882 3.919587 2.823767 3.905863 15 H 4.278971 4.185081 5.294219 4.407888 3.881815 16 H 3.536767 3.192235 4.393683 4.098072 3.276171 6 7 8 9 10 6 H 0.000000 7 H 2.418672 0.000000 8 H 3.040922 1.823885 0.000000 9 C 3.024188 4.279087 3.536954 0.000000 10 C 3.771634 4.185215 3.192579 1.508039 0.000000 11 H 3.919462 5.294551 4.394070 1.084925 2.137907 12 H 2.822930 4.407841 4.098084 1.084055 2.142109 13 C 3.905430 3.881781 3.276200 2.498422 1.316031 14 H 4.614078 4.808261 3.469165 2.202241 1.076482 15 H 4.807961 4.319307 3.622008 3.481658 2.092564 16 H 3.468616 3.621902 3.544999 2.751202 2.090724 11 12 13 14 15 11 H 0.000000 12 H 1.752179 0.000000 13 C 3.305842 2.674423 0.000000 14 H 2.433291 3.052333 2.072974 0.000000 15 H 4.192872 3.736629 1.073705 2.418153 0.000000 16 H 3.680865 2.518890 1.073325 3.040655 1.823950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743433 1.165541 -0.238005 2 6 0 1.493512 -0.004551 0.346979 3 1 0 1.208216 2.096068 0.070065 4 1 0 0.767728 1.126195 -1.321194 5 6 0 1.644496 -1.164933 -0.256196 6 1 0 1.874858 0.133132 1.344147 7 1 0 2.149177 -1.987658 0.214115 8 1 0 1.263174 -1.342200 -1.243602 9 6 0 -0.743581 1.165432 0.237871 10 6 0 -1.493641 -0.004921 -0.346823 11 1 0 -1.208901 2.095811 -0.070244 12 1 0 -0.767467 1.126366 1.320958 13 6 0 -1.644187 -1.164951 0.256172 14 1 0 -1.875332 0.132527 -1.343936 15 1 0 -2.148864 -1.987813 -0.213978 16 1 0 -1.262784 -1.342135 1.243677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8404397 2.9443804 2.0741064 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.7651105900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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 checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\friday\chair_IRC_normal minimization.chk B after Tr= -0.000008 -0.001188 -0.000003 Rot= 0.000208 -0.021927 0.000041 0.999760 Ang= 179.98 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688617471 A.U. after 1 cycles Convg = 0.2657D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.16697 -11.16690 -11.16566 -11.16548 -11.15308 Alpha occ. eigenvalues -- -11.15286 -1.09846 -1.04275 -0.97388 -0.86566 Alpha occ. eigenvalues -- -0.75497 -0.74987 -0.65469 -0.63506 -0.60125 Alpha occ. eigenvalues -- -0.57744 -0.55820 -0.51431 -0.51117 -0.46696 Alpha occ. eigenvalues -- -0.46493 -0.35885 -0.35185 Alpha virt. eigenvalues -- 0.19021 0.19121 0.29225 0.29394 0.30728 Alpha virt. eigenvalues -- 0.33078 0.33303 0.35528 0.36624 0.37859 Alpha virt. eigenvalues -- 0.38603 0.38665 0.44130 0.50751 0.52565 Alpha virt. eigenvalues -- 0.59105 0.60527 0.86140 0.87035 0.92870 Alpha virt. eigenvalues -- 0.92961 0.96401 1.02430 1.04679 1.05241 Alpha virt. eigenvalues -- 1.07312 1.09085 1.11992 1.12747 1.18573 Alpha virt. eigenvalues -- 1.20311 1.20402 1.29578 1.31044 1.34832 Alpha virt. eigenvalues -- 1.34871 1.37091 1.39663 1.40510 1.44816 Alpha virt. eigenvalues -- 1.45498 1.53883 1.58286 1.62542 1.67352 Alpha virt. eigenvalues -- 1.74708 1.78946 1.97672 2.13510 2.35547 Alpha virt. eigenvalues -- 2.51332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453167 0.278366 0.387546 0.391652 -0.085385 -0.039354 2 C 0.278366 5.291607 -0.044483 -0.047787 0.539689 0.401229 3 H 0.387546 -0.044483 0.503249 -0.023605 0.002431 -0.001740 4 H 0.391652 -0.047787 -0.023605 0.496689 0.000765 0.002140 5 C -0.085385 0.539689 0.002431 0.000765 5.188658 -0.042016 6 H -0.039354 0.401229 -0.001740 0.002140 -0.042016 0.461064 7 H 0.002565 -0.051098 -0.000055 0.000030 0.395693 -0.002175 8 H -0.002195 -0.053610 0.000043 0.001961 0.399485 0.002300 9 C 0.242281 -0.094017 -0.041954 -0.042049 -0.000054 0.000836 10 C -0.093971 -0.006591 0.003893 -0.001965 -0.000875 0.000074 11 H -0.041911 0.003892 -0.001494 -0.000802 -0.000041 -0.000043 12 H -0.042104 -0.001967 -0.000801 0.002870 0.000319 0.000994 13 C -0.000050 -0.000875 -0.000042 0.000319 -0.000529 -0.000021 14 H 0.000832 0.000074 -0.000043 0.000993 -0.000021 0.000003 15 H -0.000062 0.000030 0.000001 -0.000001 0.000161 0.000000 16 H -0.000050 0.000872 0.000001 0.000021 0.000643 0.000054 7 8 9 10 11 12 1 C 0.002565 -0.002195 0.242281 -0.093971 -0.041911 -0.042104 2 C -0.051098 -0.053610 -0.094017 -0.006591 0.003892 -0.001967 3 H -0.000055 0.000043 -0.041954 0.003893 -0.001494 -0.000801 4 H 0.000030 0.001961 -0.042049 -0.001965 -0.000802 0.002870 5 C 0.395693 0.399485 -0.000054 -0.000875 -0.000041 0.000319 6 H -0.002175 0.002300 0.000836 0.000074 -0.000043 0.000994 7 H 0.470861 -0.021791 -0.000062 0.000030 0.000001 -0.000001 8 H -0.021791 0.464971 -0.000050 0.000871 0.000001 0.000021 9 C -0.000062 -0.000050 5.453072 0.278449 0.387544 0.391653 10 C 0.000030 0.000871 0.278449 5.291605 -0.044494 -0.047774 11 H 0.000001 0.000001 0.387544 -0.044494 0.503283 -0.023613 12 H -0.000001 0.000021 0.391653 -0.047774 -0.023613 0.496705 13 C 0.000161 0.000643 -0.085424 0.539590 0.002434 0.000771 14 H 0.000000 0.000054 -0.039324 0.401262 -0.001741 0.002138 15 H -0.000001 0.000013 0.002568 -0.051136 -0.000055 0.000029 16 H 0.000013 0.000024 -0.002204 -0.053644 0.000043 0.001962 13 14 15 16 1 C -0.000050 0.000832 -0.000062 -0.000050 2 C -0.000875 0.000074 0.000030 0.000872 3 H -0.000042 -0.000043 0.000001 0.000001 4 H 0.000319 0.000993 -0.000001 0.000021 5 C -0.000529 -0.000021 0.000161 0.000643 6 H -0.000021 0.000003 0.000000 0.000054 7 H 0.000161 0.000000 -0.000001 0.000013 8 H 0.000643 0.000054 0.000013 0.000024 9 C -0.085424 -0.039324 0.002568 -0.002204 10 C 0.539590 0.401262 -0.051136 -0.053644 11 H 0.002434 -0.001741 -0.000055 0.000043 12 H 0.000771 0.002138 0.000029 0.001962 13 C 5.188723 -0.042075 0.395733 0.399512 14 H -0.042075 0.461089 -0.002183 0.002303 15 H 0.395733 -0.002183 0.470875 -0.021786 16 H 0.399512 0.002303 -0.021786 0.465012 Mulliken atomic charges: 1 1 C -0.451326 2 C -0.215329 3 H 0.217052 4 H 0.218769 5 C -0.398924 6 H 0.216657 7 H 0.205831 8 H 0.207260 9 C -0.451264 10 C -0.215324 11 H 0.216997 12 H 0.218797 13 C -0.398871 14 H 0.216638 15 H 0.205814 16 H 0.207223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015505 2 C 0.001328 5 C 0.014168 9 C -0.015471 10 C 0.001315 13 C 0.014166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 650.9821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.2586 Z= 0.0002 Tot= 0.2586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2620 YY= -36.9619 ZZ= -37.1477 XY= -0.0004 XZ= 2.0983 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4714 YY= 1.8286 ZZ= 1.6429 XY= -0.0004 XZ= 2.0983 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0085 YYY= -1.7497 ZZZ= 0.0005 XYY= 0.0008 XXY= -2.6094 XXZ= -0.0012 XZZ= 0.0009 YZZ= -0.4128 YYZ= 0.0005 XYZ= 0.3456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.5516 YYYY= -298.2099 ZZZZ= -90.0512 XXXY= -0.0052 XXXZ= 18.0191 YYYX= -0.0018 YYYZ= 0.0033 ZZZX= 3.5339 ZZZY= 0.0030 XXYY= -121.6608 XXZZ= -95.3135 YYZZ= -67.1249 XXYZ= 0.0013 YYXZ= 2.7355 ZZXY= 0.0013 N-N= 2.237651105900D+02 E-N=-9.858967195692D+02 KE= 2.312917338400D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273658 0.000812287 -0.000796741 2 6 -0.000810774 0.000380931 -0.000520963 3 1 -0.000111255 -0.000102920 -0.000150805 4 1 0.000155530 0.000123011 0.000025843 5 6 -0.003013346 -0.001076100 0.000441214 6 1 -0.000013046 -0.000037068 0.000047737 7 1 -0.000315265 -0.000129322 0.000026622 8 1 -0.000310385 0.000019985 -0.000154749 9 6 -0.000188628 0.000768981 0.000660044 10 6 0.000730361 -0.000128654 0.000232371 11 1 0.000039246 -0.000050710 0.000163037 12 1 -0.000120775 0.000145977 0.000062590 13 6 0.003066708 -0.000540968 -0.000076872 14 1 -0.000013496 -0.000069782 -0.000028119 15 1 0.000301898 -0.000138407 -0.000012699 16 1 0.000329569 0.000022757 0.000081492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066708 RMS 0.000719891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011007139 RMS 0.002654923 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00660 0.00661 0.01723 0.01724 Eigenvalues --- 0.03194 0.03194 0.03200 0.03200 0.04265 Eigenvalues --- 0.04266 0.05468 0.05468 0.09007 0.09008 Eigenvalues --- 0.12618 0.12619 0.15985 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21948 0.21948 Eigenvalues --- 0.22004 0.22004 0.26712 0.31548 0.31557 Eigenvalues --- 0.35406 0.35419 0.35494 0.35509 0.36423 Eigenvalues --- 0.36428 0.36766 0.36770 0.36813 0.36826 Eigenvalues --- 0.62818 0.62931 RFO step: Lambda=-5.42229511D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.22337761 RMS(Int)= 0.00680968 Iteration 2 RMS(Cart)= 0.01405060 RMS(Int)= 0.00043279 Iteration 3 RMS(Cart)= 0.00007888 RMS(Int)= 0.00043058 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84963 0.00158 0.00000 0.00492 0.00492 2.85455 R2 2.04999 0.00010 0.00000 0.00027 0.00027 2.05026 R3 2.04880 -0.00002 0.00000 -0.00005 -0.00005 2.04875 R4 2.95043 0.00426 0.00000 0.01564 0.01564 2.96608 R5 2.48778 -0.00085 0.00000 -0.00134 -0.00134 2.48644 R6 2.03418 0.00005 0.00000 0.00014 0.00014 2.03432 R7 2.02895 0.00007 0.00000 0.00018 0.00018 2.02912 R8 2.02809 0.00002 0.00000 0.00005 0.00005 2.02815 R9 2.84978 0.00154 0.00000 0.00478 0.00478 2.85457 R10 2.05021 0.00002 0.00000 0.00005 0.00005 2.05026 R11 2.04857 0.00007 0.00000 0.00020 0.00020 2.04876 R12 2.48694 -0.00023 0.00000 -0.00037 -0.00037 2.48657 R13 2.03426 0.00003 0.00000 0.00008 0.00008 2.03434 R14 2.02901 0.00005 0.00000 0.00013 0.00013 2.02913 R15 2.02829 -0.00005 0.00000 -0.00014 -0.00014 2.02815 A1 1.92017 -0.00423 0.00000 -0.03435 -0.03371 1.88646 A2 1.92652 -0.00229 0.00000 0.01095 0.00964 1.93616 A3 1.93420 0.01101 0.00000 0.05337 0.05285 1.98704 A4 1.88100 0.00145 0.00000 -0.00837 -0.00836 1.87264 A5 1.89818 -0.00424 0.00000 -0.03327 -0.03268 1.86550 A6 1.90271 -0.00200 0.00000 0.00961 0.00837 1.91109 A7 2.16911 0.00354 0.00000 0.01631 0.01575 2.18486 A8 2.02231 -0.00181 0.00000 -0.00728 -0.00785 2.01447 A9 2.09041 -0.00166 0.00000 -0.00600 -0.00656 2.08385 A10 2.12778 -0.00029 0.00000 -0.00176 -0.00178 2.12600 A11 2.12513 0.00028 0.00000 0.00170 0.00167 2.12680 A12 2.03025 0.00002 0.00000 0.00014 0.00012 2.03037 A13 1.93434 0.01099 0.00000 0.05326 0.05274 1.98708 A14 1.89850 -0.00427 0.00000 -0.03359 -0.03300 1.86550 A15 1.90235 -0.00195 0.00000 0.00997 0.00874 1.91109 A16 1.91994 -0.00419 0.00000 -0.03412 -0.03348 1.88646 A17 1.92671 -0.00231 0.00000 0.01074 0.00942 1.93612 A18 1.88094 0.00145 0.00000 -0.00831 -0.00829 1.87265 A19 2.16920 0.00354 0.00000 0.01631 0.01575 2.18495 A20 2.02238 -0.00185 0.00000 -0.00752 -0.00809 2.01430 A21 2.09024 -0.00161 0.00000 -0.00575 -0.00632 2.08392 A22 2.12783 -0.00029 0.00000 -0.00173 -0.00176 2.12607 A23 2.12518 0.00029 0.00000 0.00175 0.00172 2.12690 A24 2.03016 0.00001 0.00000 0.00006 0.00004 2.03020 D1 -2.54958 0.00235 0.00000 0.12984 0.12971 -2.41987 D2 0.64825 0.00093 0.00000 0.06717 0.06704 0.71528 D3 -0.47592 0.00008 0.00000 0.10485 0.10458 -0.37134 D4 2.72190 -0.00134 0.00000 0.04218 0.04191 2.76381 D5 1.63378 0.00332 0.00000 0.15945 0.15985 1.79362 D6 -1.45158 0.00189 0.00000 0.09678 0.09718 -1.35441 D7 -1.18247 -0.00348 0.00000 -0.16453 -0.16523 -1.34770 D8 2.98783 -0.00238 0.00000 -0.13377 -0.13400 2.85383 D9 0.94134 -0.00062 0.00000 -0.11052 -0.11063 0.83071 D10 2.98784 -0.00237 0.00000 -0.13376 -0.13399 2.85385 D11 0.87496 -0.00128 0.00000 -0.10300 -0.10276 0.77219 D12 -1.17153 0.00048 0.00000 -0.07975 -0.07940 -1.25092 D13 0.94126 -0.00060 0.00000 -0.11040 -0.11052 0.83074 D14 -1.17163 0.00049 0.00000 -0.07964 -0.07929 -1.25092 D15 3.06507 0.00225 0.00000 -0.05639 -0.05593 3.00915 D16 -3.09316 -0.00100 0.00000 -0.03934 -0.03934 -3.13249 D17 0.04087 -0.00046 0.00000 -0.02504 -0.02504 0.01583 D18 -0.00986 0.00049 0.00000 0.02563 0.02563 0.01577 D19 3.12416 0.00102 0.00000 0.03993 0.03993 -3.11909 D20 1.63345 0.00334 0.00000 0.15977 0.16016 1.79361 D21 -1.45183 0.00191 0.00000 0.09703 0.09743 -1.35441 D22 -2.54956 0.00234 0.00000 0.12983 0.12969 -2.41987 D23 0.64834 0.00091 0.00000 0.06708 0.06696 0.71530 D24 -0.47601 0.00008 0.00000 0.10493 0.10466 -0.37135 D25 2.72189 -0.00135 0.00000 0.04218 0.04192 2.76381 D26 -3.09315 -0.00100 0.00000 -0.03929 -0.03930 -3.13244 D27 0.04121 -0.00048 0.00000 -0.02544 -0.02545 0.01576 D28 -0.00992 0.00049 0.00000 0.02573 0.02573 0.01581 D29 3.12444 0.00101 0.00000 0.03958 0.03958 -3.11917 Item Value Threshold Converged? Maximum Force 0.011007 0.000450 NO RMS Force 0.002655 0.000300 NO Maximum Displacement 0.778320 0.001800 NO RMS Displacement 0.223010 0.001200 NO Predicted change in Energy=-3.483813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725393 -1.082236 -0.300415 2 6 0 -1.619293 -0.002342 0.262235 3 1 0 -1.166497 -2.043842 -0.059866 4 1 0 -0.669302 -1.014635 -1.381001 5 6 0 -1.931863 1.118973 -0.351112 6 1 0 -2.020750 -0.198553 1.241634 7 1 0 -2.567541 1.854935 0.104130 8 1 0 -1.570626 1.345640 -1.335993 9 6 0 0.724636 -1.082718 0.300414 10 6 0 1.619291 -0.003419 -0.262197 11 1 0 1.165094 -2.044620 0.059872 12 1 0 0.668592 -1.015063 1.381007 13 6 0 1.932692 1.117768 0.351112 14 1 0 2.020552 -0.200047 -1.241600 15 1 0 2.568853 1.853316 -0.104137 16 1 0 1.571631 1.344872 1.335959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510564 0.000000 3 H 1.084953 2.115773 0.000000 4 H 1.084150 2.151150 1.746959 0.000000 5 C 2.510669 1.315767 3.267110 2.684588 0.000000 6 H 2.199264 1.076517 2.414279 3.061146 2.068965 7 H 3.490579 2.091327 4.146116 3.747447 1.073766 8 H 2.771538 2.091354 3.644230 2.526917 1.073248 9 C 1.569580 2.581216 2.151731 2.185144 3.511256 10 C 2.581250 3.280771 3.459029 2.740792 3.725367 11 H 2.151728 3.458997 2.334664 2.549901 4.446164 12 H 2.185152 2.740743 2.549913 3.068982 3.783743 13 C 3.511399 3.725472 4.446308 3.783877 3.927836 14 H 3.033860 3.943232 3.866958 2.813948 4.260794 15 H 4.416792 4.595461 5.398393 4.510119 4.566913 16 H 3.720873 3.626274 4.574829 4.239213 3.895087 6 7 8 9 10 6 H 0.000000 7 H 2.410334 0.000000 8 H 3.038307 1.824055 0.000000 9 C 3.033940 4.416646 3.720616 0.000000 10 C 3.943284 4.595350 3.626096 1.510571 0.000000 11 H 3.867057 5.398246 4.574546 1.084951 2.115781 12 H 2.814014 4.509974 4.238999 1.084158 2.151133 13 C 4.260920 4.566893 3.895059 2.510798 1.315837 14 H 4.743267 5.204281 3.910834 2.199163 1.076524 15 H 5.204395 5.140616 4.348620 3.490715 2.091439 16 H 3.911043 4.348599 4.124695 2.771813 2.091474 11 12 13 14 15 11 H 0.000000 12 H 1.746968 0.000000 13 C 3.267220 2.684698 0.000000 14 H 2.414144 3.061065 2.069078 0.000000 15 H 4.146245 3.747566 1.073771 2.410550 0.000000 16 H 3.644493 2.527213 1.073250 3.038440 1.823964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742681 1.088497 -0.253811 2 6 0 1.599405 0.008857 0.364415 3 1 0 1.167359 2.050229 0.014225 4 1 0 0.755264 1.020891 -1.335778 5 6 0 1.950577 -1.112361 -0.227862 6 1 0 1.937874 0.205174 1.367305 7 1 0 2.556313 -1.848142 0.266790 8 1 0 1.652605 -1.339122 -1.233672 9 6 0 -0.742539 1.088551 0.253833 10 6 0 -1.599392 0.008998 -0.364385 11 1 0 -1.167132 2.050328 -0.014170 12 1 0 -0.755130 1.020901 1.335805 13 6 0 -1.950738 -1.112286 0.227818 14 1 0 -1.937779 0.205519 -1.367270 15 1 0 -2.556528 -1.848015 -0.266861 16 1 0 -1.652807 -1.339297 1.233586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2729107 2.3765851 1.8351578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.8769338879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689571069 A.U. after 12 cycles Convg = 0.4824D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002440721 -0.001535818 0.001709564 2 6 0.003051721 0.000666484 -0.000493366 3 1 -0.000478306 -0.001216446 -0.001199467 4 1 0.000698944 0.001682298 0.000250418 5 6 -0.000525798 -0.000326881 -0.000348758 6 1 0.001791277 0.000523997 0.001008720 7 1 -0.000046344 -0.000239607 -0.000126821 8 1 0.000943676 0.000447014 -0.000333502 9 6 -0.002439093 -0.001523075 -0.001682809 10 6 -0.003033213 0.000730029 0.000517883 11 1 0.000480961 -0.001215433 0.001199056 12 1 -0.000701379 0.001677544 -0.000255181 13 6 0.000499357 -0.000387913 0.000309266 14 1 -0.001781252 0.000544780 -0.001003589 15 1 0.000048505 -0.000254682 0.000114011 16 1 -0.000949777 0.000427710 0.000334573 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051721 RMS 0.001189537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008313343 RMS 0.002127828 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.54D-04 DEPred=-3.48D-03 R= 2.74D-01 Trust test= 2.74D-01 RLast= 5.22D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00632 0.00660 0.01719 0.01793 Eigenvalues --- 0.03189 0.03196 0.03198 0.03208 0.03916 Eigenvalues --- 0.04724 0.05441 0.05631 0.09478 0.09488 Eigenvalues --- 0.12947 0.12961 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21879 0.22000 Eigenvalues --- 0.22001 0.24778 0.30087 0.31552 0.33090 Eigenvalues --- 0.35412 0.35493 0.35507 0.35573 0.36424 Eigenvalues --- 0.36429 0.36767 0.36771 0.36819 0.36894 Eigenvalues --- 0.62814 0.62931 RFO step: Lambda=-5.03648311D-04 EMin= 2.75978788D-03 Quartic linear search produced a step of -0.41274. Iteration 1 RMS(Cart)= 0.10486400 RMS(Int)= 0.00307929 Iteration 2 RMS(Cart)= 0.00509290 RMS(Int)= 0.00011029 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00011010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85455 -0.00243 -0.00203 -0.00188 -0.00391 2.85064 R2 2.05026 0.00101 -0.00011 0.00181 0.00170 2.05196 R3 2.04875 -0.00011 0.00002 -0.00021 -0.00018 2.04856 R4 2.96608 -0.00745 -0.00646 -0.00800 -0.01445 2.95162 R5 2.48644 0.00019 0.00055 -0.00054 0.00001 2.48645 R6 2.03432 0.00015 -0.00006 0.00032 0.00027 2.03459 R7 2.02912 -0.00019 -0.00007 -0.00021 -0.00028 2.02884 R8 2.02815 0.00072 -0.00002 0.00117 0.00115 2.02929 R9 2.85457 -0.00243 -0.00197 -0.00196 -0.00394 2.85063 R10 2.05026 0.00101 -0.00002 0.00169 0.00167 2.05193 R11 2.04876 -0.00011 -0.00008 -0.00008 -0.00016 2.04860 R12 2.48657 0.00007 0.00015 -0.00013 0.00002 2.48660 R13 2.03434 0.00015 -0.00003 0.00028 0.00025 2.03459 R14 2.02913 -0.00019 -0.00005 -0.00024 -0.00029 2.02884 R15 2.02815 0.00072 0.00006 0.00106 0.00112 2.02927 A1 1.88646 0.00350 0.01391 0.00184 0.01558 1.90204 A2 1.93616 0.00146 -0.00398 -0.00421 -0.00785 1.92831 A3 1.98704 -0.00830 -0.02181 0.00352 -0.01820 1.96884 A4 1.87264 -0.00096 0.00345 0.00120 0.00468 1.87732 A5 1.86550 0.00269 0.01349 -0.00205 0.01128 1.87678 A6 1.91109 0.00204 -0.00346 -0.00027 -0.00345 1.90763 A7 2.18486 -0.00123 -0.00650 0.00498 -0.00134 2.18352 A8 2.01447 0.00019 0.00324 -0.00434 -0.00092 2.01355 A9 2.08385 0.00104 0.00271 -0.00068 0.00221 2.08605 A10 2.12600 0.00000 0.00074 -0.00094 -0.00020 2.12579 A11 2.12680 -0.00008 -0.00069 0.00060 -0.00009 2.12671 A12 2.03037 0.00008 -0.00005 0.00036 0.00031 2.03068 A13 1.98708 -0.00831 -0.02177 0.00344 -0.01823 1.96884 A14 1.86550 0.00270 0.01362 -0.00221 0.01125 1.87675 A15 1.91109 0.00203 -0.00361 -0.00009 -0.00342 1.90766 A16 1.88646 0.00350 0.01382 0.00194 0.01559 1.90205 A17 1.93612 0.00147 -0.00389 -0.00428 -0.00783 1.92829 A18 1.87265 -0.00096 0.00342 0.00123 0.00468 1.87733 A19 2.18495 -0.00125 -0.00650 0.00492 -0.00140 2.18355 A20 2.01430 0.00022 0.00334 -0.00435 -0.00084 2.01346 A21 2.08392 0.00103 0.00261 -0.00061 0.00218 2.08610 A22 2.12607 -0.00001 0.00072 -0.00097 -0.00024 2.12583 A23 2.12690 -0.00009 -0.00071 0.00057 -0.00014 2.12676 A24 2.03020 0.00011 -0.00002 0.00041 0.00040 2.03060 D1 -2.41987 -0.00029 -0.05354 0.06836 0.01487 -2.40500 D2 0.71528 0.00037 -0.02767 0.06164 0.03401 0.74929 D3 -0.37134 0.00148 -0.04317 0.06854 0.02542 -0.34592 D4 2.76381 0.00214 -0.01730 0.06183 0.04456 2.80837 D5 1.79362 -0.00096 -0.06598 0.06752 0.00147 1.79509 D6 -1.35441 -0.00031 -0.04011 0.06081 0.02061 -1.33379 D7 -1.34770 0.00288 0.06820 0.07512 0.14352 -1.20419 D8 2.85383 0.00165 0.05531 0.07215 0.12752 2.98135 D9 0.83071 0.00028 0.04566 0.07194 0.11764 0.94835 D10 2.85385 0.00164 0.05530 0.07212 0.12749 2.98134 D11 0.77219 0.00041 0.04241 0.06916 0.11150 0.88369 D12 -1.25092 -0.00096 0.03277 0.06895 0.10162 -1.14931 D13 0.83074 0.00028 0.04562 0.07196 0.11761 0.94835 D14 -1.25092 -0.00096 0.03273 0.06899 0.10162 -1.14930 D15 3.00915 -0.00232 0.02308 0.06878 0.09174 3.10089 D16 -3.13249 0.00017 0.01624 -0.00986 0.00638 -3.12611 D17 0.01583 -0.00037 0.01033 -0.01266 -0.00232 0.01351 D18 0.01577 -0.00051 -0.01058 -0.00290 -0.01348 0.00229 D19 -3.11909 -0.00105 -0.01648 -0.00569 -0.02219 -3.14128 D20 1.79361 -0.00096 -0.06611 0.06772 0.00154 1.79515 D21 -1.35441 -0.00031 -0.04021 0.06093 0.02063 -1.33377 D22 -2.41987 -0.00029 -0.05353 0.06837 0.01489 -2.40498 D23 0.71530 0.00037 -0.02764 0.06159 0.03399 0.74928 D24 -0.37135 0.00148 -0.04320 0.06861 0.02546 -0.34589 D25 2.76381 0.00214 -0.01730 0.06182 0.04455 2.80837 D26 -3.13244 0.00017 0.01622 -0.00992 0.00632 -3.12613 D27 0.01576 -0.00037 0.01050 -0.01280 -0.00228 0.01348 D28 0.01581 -0.00051 -0.01062 -0.00287 -0.01350 0.00231 D29 -3.11917 -0.00104 -0.01634 -0.00575 -0.02210 -3.14127 Item Value Threshold Converged? Maximum Force 0.008313 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.254780 0.001800 NO RMS Displacement 0.104746 0.001200 NO Predicted change in Energy=-5.596788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732834 -1.118333 -0.270945 2 6 0 -1.554108 0.027976 0.264812 3 1 0 -1.193526 -2.054157 0.030829 4 1 0 -0.713947 -1.097532 -1.354633 5 6 0 -1.854576 1.120834 -0.403498 6 1 0 -1.895714 -0.084078 1.279672 7 1 0 -2.432718 1.911661 0.035817 8 1 0 -1.533679 1.271470 -1.417154 9 6 0 0.732073 -1.118808 0.270975 10 6 0 1.554097 0.026941 -0.264815 11 1 0 1.192120 -2.054934 -0.030788 12 1 0 0.713232 -1.097963 1.354683 13 6 0 1.855379 1.119674 0.403484 14 1 0 1.895571 -0.085444 -1.279681 15 1 0 2.434051 1.910101 -0.035852 16 1 0 1.534651 1.270619 1.417136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508494 0.000000 3 H 1.085850 2.126040 0.000000 4 H 1.084052 2.143652 1.750609 0.000000 5 C 2.507937 1.315772 3.272032 2.669615 0.000000 6 H 2.196904 1.076657 2.435957 3.059939 2.070402 7 H 3.487775 2.091091 4.154916 3.734002 1.073616 8 H 2.768810 2.091819 3.643097 2.507597 1.073855 9 C 1.561931 2.557689 2.154177 2.175782 3.487357 10 C 2.557683 3.153006 3.459452 2.756115 3.582581 11 H 2.154146 3.459431 2.386442 2.510433 4.416647 12 H 2.175819 2.756154 2.510502 3.062227 3.822028 13 C 3.487460 3.582685 4.416774 3.822096 3.796707 14 H 2.998820 3.781350 3.890474 2.799915 4.035642 15 H 4.388147 4.420203 5.373927 4.549168 4.376119 16 H 3.701108 3.523129 4.518731 4.283344 3.850195 6 7 8 9 10 6 H 0.000000 7 H 2.412161 0.000000 8 H 3.039975 1.824620 0.000000 9 C 2.998900 4.388045 3.700924 0.000000 10 C 3.781397 4.420095 3.522940 1.508487 0.000000 11 H 3.890540 5.373803 4.518513 1.085835 2.126029 12 H 2.800034 4.549092 4.283212 1.084072 2.143650 13 C 4.035768 4.376093 3.850128 2.508023 1.315850 14 H 4.574290 4.945002 3.690511 2.196840 1.076656 15 H 4.945120 4.867296 4.249556 3.487858 2.091180 16 H 3.690732 4.249587 4.177063 2.768967 2.091906 11 12 13 14 15 11 H 0.000000 12 H 1.750616 0.000000 13 C 3.272101 2.669681 0.000000 14 H 2.435872 3.059901 2.070500 0.000000 15 H 4.154988 3.734066 1.073616 2.412316 0.000000 16 H 3.643229 2.507750 1.073844 3.040065 1.824563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752663 1.123755 -0.208517 2 6 0 1.526410 -0.022310 0.394314 3 1 0 1.186126 2.059715 0.130831 4 1 0 0.824804 1.102943 -1.289966 5 6 0 1.882232 -1.115081 -0.246388 6 1 0 1.781600 0.089850 1.434261 7 1 0 2.421695 -1.905735 0.239924 8 1 0 1.647589 -1.265817 -1.283396 9 6 0 -0.752559 1.123798 0.208541 10 6 0 -1.526376 -0.022197 -0.394318 11 1 0 -1.185931 2.059787 -0.130797 12 1 0 -0.824734 1.102963 1.290007 13 6 0 -1.882364 -1.115016 0.246368 14 1 0 -1.781500 0.090082 -1.434267 15 1 0 -2.421887 -1.905616 -0.239963 16 1 0 -1.647799 -1.265861 1.283367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1082911 2.5313807 1.9130609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.4211526810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690377364 A.U. after 11 cycles Convg = 0.5439D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296141 -0.000233102 -0.000105063 2 6 0.001001083 -0.000031088 0.000625718 3 1 -0.000404371 -0.000294090 -0.001014951 4 1 0.000457074 0.000832728 -0.000237989 5 6 -0.000526483 -0.000644528 -0.000063451 6 1 0.000762208 0.000388399 0.000466188 7 1 0.000059334 -0.000069910 -0.000083527 8 1 0.000157834 0.000052954 -0.000211597 9 6 -0.001304260 -0.000222765 0.000132895 10 6 -0.000975622 0.000046992 -0.000578355 11 1 0.000412299 -0.000301681 0.001013020 12 1 -0.000460191 0.000830365 0.000224112 13 6 0.000504870 -0.000724123 0.000006043 14 1 -0.000756655 0.000401787 -0.000466223 15 1 -0.000058172 -0.000075305 0.000074134 16 1 -0.000165091 0.000043369 0.000219046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304260 RMS 0.000544493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002658336 RMS 0.000699868 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.06D-04 DEPred=-5.60D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1000D+00 Trust test= 1.44D+00 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00559 0.00660 0.01721 0.01761 Eigenvalues --- 0.03193 0.03196 0.03199 0.03224 0.04050 Eigenvalues --- 0.04718 0.05445 0.05537 0.09310 0.09338 Eigenvalues --- 0.12837 0.12908 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.21880 0.21986 Eigenvalues --- 0.22000 0.23044 0.26896 0.31552 0.31603 Eigenvalues --- 0.35408 0.35420 0.35501 0.35569 0.36421 Eigenvalues --- 0.36427 0.36763 0.36769 0.36803 0.36822 Eigenvalues --- 0.62819 0.62952 RFO step: Lambda=-7.88992182D-04 EMin= 2.78514162D-03 Quartic linear search produced a step of 0.08527. Iteration 1 RMS(Cart)= 0.04600411 RMS(Int)= 0.00074922 Iteration 2 RMS(Cart)= 0.00129929 RMS(Int)= 0.00003449 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85064 -0.00076 -0.00033 -0.00316 -0.00349 2.84715 R2 2.05196 0.00014 0.00014 0.00071 0.00086 2.05282 R3 2.04856 0.00026 -0.00002 0.00088 0.00086 2.04943 R4 2.95162 -0.00241 -0.00123 -0.01193 -0.01316 2.93846 R5 2.48645 -0.00030 0.00000 -0.00065 -0.00065 2.48580 R6 2.03459 0.00016 0.00002 0.00057 0.00059 2.03518 R7 2.02884 -0.00012 -0.00002 -0.00042 -0.00044 2.02840 R8 2.02929 0.00025 0.00010 0.00099 0.00108 2.03038 R9 2.85063 -0.00076 -0.00034 -0.00316 -0.00349 2.84714 R10 2.05193 0.00015 0.00014 0.00073 0.00087 2.05281 R11 2.04860 0.00025 -0.00001 0.00085 0.00083 2.04943 R12 2.48660 -0.00041 0.00000 -0.00082 -0.00082 2.48578 R13 2.03459 0.00016 0.00002 0.00056 0.00059 2.03517 R14 2.02884 -0.00012 -0.00003 -0.00042 -0.00044 2.02840 R15 2.02927 0.00026 0.00010 0.00100 0.00109 2.03037 A1 1.90204 0.00077 0.00133 0.00640 0.00779 1.90984 A2 1.92831 0.00071 -0.00067 -0.00100 -0.00177 1.92654 A3 1.96884 -0.00266 -0.00155 -0.01539 -0.01698 1.95186 A4 1.87732 -0.00040 0.00040 0.00215 0.00254 1.87986 A5 1.87678 0.00100 0.00096 0.00857 0.00957 1.88635 A6 1.90763 0.00067 -0.00029 0.00034 -0.00007 1.90756 A7 2.18352 -0.00066 -0.00011 -0.00299 -0.00311 2.18040 A8 2.01355 0.00030 -0.00008 0.00107 0.00097 2.01452 A9 2.08605 0.00035 0.00019 0.00185 0.00202 2.08807 A10 2.12579 0.00007 -0.00002 0.00039 0.00037 2.12617 A11 2.12671 -0.00006 -0.00001 -0.00035 -0.00037 2.12635 A12 2.03068 -0.00001 0.00003 -0.00004 -0.00002 2.03066 A13 1.96884 -0.00266 -0.00155 -0.01541 -0.01700 1.95184 A14 1.87675 0.00101 0.00096 0.00859 0.00960 1.88635 A15 1.90766 0.00067 -0.00029 0.00032 -0.00009 1.90757 A16 1.90205 0.00077 0.00133 0.00639 0.00778 1.90983 A17 1.92829 0.00072 -0.00067 -0.00096 -0.00173 1.92656 A18 1.87733 -0.00040 0.00040 0.00215 0.00253 1.87986 A19 2.18355 -0.00067 -0.00012 -0.00305 -0.00318 2.18037 A20 2.01346 0.00032 -0.00007 0.00120 0.00111 2.01457 A21 2.08610 0.00034 0.00019 0.00177 0.00194 2.08805 A22 2.12583 0.00006 -0.00002 0.00034 0.00032 2.12614 A23 2.12676 -0.00006 -0.00001 -0.00042 -0.00044 2.12632 A24 2.03060 0.00000 0.00003 0.00008 0.00011 2.03071 D1 -2.40500 0.00036 0.00127 0.07412 0.07538 -2.32962 D2 0.74929 0.00044 0.00290 0.08091 0.08380 0.83309 D3 -0.34592 0.00075 0.00217 0.08004 0.08218 -0.26374 D4 2.80837 0.00083 0.00380 0.08683 0.09060 2.89897 D5 1.79509 0.00026 0.00013 0.06876 0.06892 1.86401 D6 -1.33379 0.00034 0.00176 0.07554 0.07734 -1.25646 D7 -1.20419 0.00006 0.01224 -0.05729 -0.04512 -1.24930 D8 2.98135 0.00005 0.01087 -0.06160 -0.05074 2.93061 D9 0.94835 -0.00038 0.01003 -0.06903 -0.05901 0.88934 D10 2.98134 0.00005 0.01087 -0.06161 -0.05075 2.93059 D11 0.88369 0.00004 0.00951 -0.06592 -0.05638 0.82731 D12 -1.14931 -0.00039 0.00866 -0.07334 -0.06465 -1.21396 D13 0.94835 -0.00038 0.01003 -0.06904 -0.05903 0.88932 D14 -1.14930 -0.00039 0.00866 -0.07335 -0.06465 -1.21395 D15 3.10089 -0.00081 0.00782 -0.08077 -0.07292 3.02796 D16 -3.12611 0.00003 0.00054 0.00268 0.00322 -3.12289 D17 0.01351 -0.00003 -0.00020 -0.00036 -0.00056 0.01295 D18 0.00229 -0.00005 -0.00115 -0.00438 -0.00553 -0.00325 D19 -3.14128 -0.00011 -0.00189 -0.00742 -0.00931 3.13259 D20 1.79515 0.00026 0.00013 0.06882 0.06899 1.86414 D21 -1.33377 0.00033 0.00176 0.07566 0.07746 -1.25632 D22 -2.40498 0.00036 0.00127 0.07420 0.07546 -2.32952 D23 0.74928 0.00044 0.00290 0.08104 0.08393 0.83321 D24 -0.34589 0.00075 0.00217 0.08012 0.08226 -0.26363 D25 2.80837 0.00083 0.00380 0.08696 0.09073 2.89910 D26 -3.12613 0.00003 0.00054 0.00269 0.00323 -3.12289 D27 0.01348 -0.00003 -0.00019 -0.00032 -0.00051 0.01297 D28 0.00231 -0.00005 -0.00115 -0.00442 -0.00557 -0.00326 D29 -3.14127 -0.00011 -0.00188 -0.00743 -0.00932 3.13260 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.134419 0.001800 NO RMS Displacement 0.046477 0.001200 NO Predicted change in Energy=-4.409858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721989 -1.108351 -0.289325 2 6 0 -1.546115 0.026414 0.261230 3 1 0 -1.189688 -2.053762 -0.029500 4 1 0 -0.674238 -1.050274 -1.371225 5 6 0 -1.889550 1.103353 -0.411528 6 1 0 -1.843660 -0.075542 1.291248 7 1 0 -2.465201 1.890858 0.036370 8 1 0 -1.604811 1.245214 -1.437782 9 6 0 0.721268 -1.108796 0.289405 10 6 0 1.546100 0.025396 -0.261251 11 1 0 1.188355 -2.054518 0.029632 12 1 0 0.673567 -1.050623 1.371306 13 6 0 1.890320 1.102088 0.411480 14 1 0 1.843478 -0.076720 -1.291297 15 1 0 2.466460 1.889196 -0.036483 16 1 0 1.605776 1.244096 1.437762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506647 0.000000 3 H 1.086303 2.130422 0.000000 4 H 1.084509 2.141106 1.752970 0.000000 5 C 2.503950 1.315427 3.256244 2.652567 0.000000 6 H 2.196144 1.076970 2.466862 3.066987 2.071556 7 H 3.484268 2.090798 4.146240 3.720099 1.073384 8 H 2.763619 2.091784 3.610932 2.477834 1.074429 9 C 1.554965 2.535847 2.155554 2.169920 3.493033 10 C 2.535823 3.136045 3.444001 2.705367 3.603923 11 H 2.155547 3.444015 2.378778 2.537747 4.431735 12 H 2.169932 2.705414 2.537767 3.055823 3.793109 13 C 3.493040 3.603988 4.431738 3.793107 3.868431 14 H 2.941060 3.729654 3.834179 2.700573 4.012738 15 H 4.383540 4.433886 5.377210 4.503999 4.442187 16 H 3.733005 3.577904 4.565452 4.284042 3.956891 6 7 8 9 10 6 H 0.000000 7 H 2.414076 0.000000 8 H 3.041224 1.824898 0.000000 9 C 2.941115 4.383553 3.732985 0.000000 10 C 3.729733 4.433854 3.577767 1.506640 0.000000 11 H 3.834206 5.377222 4.565448 1.086298 2.130408 12 H 2.700671 4.504024 4.284022 1.084513 2.141115 13 C 4.012905 4.442232 3.956791 2.503916 1.315417 14 H 4.501614 4.919226 3.695898 2.196169 1.076966 15 H 4.919369 4.932199 4.353573 3.484230 2.090773 16 H 3.696149 4.353741 4.310061 2.763545 2.091755 11 12 13 14 15 11 H 0.000000 12 H 1.752969 0.000000 13 C 3.256183 2.652531 0.000000 14 H 2.466927 3.067024 2.071529 0.000000 15 H 4.146179 3.720063 1.073381 2.414019 0.000000 16 H 3.610807 2.477734 1.074424 3.041188 1.824919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745534 1.111807 -0.220588 2 6 0 1.514905 -0.022662 0.404737 3 1 0 1.186565 2.057384 0.081787 4 1 0 0.799234 1.053671 -1.302206 5 6 0 1.920127 -1.099515 -0.232861 6 1 0 1.714745 0.079434 1.458068 7 1 0 2.451605 -1.886812 0.266986 8 1 0 1.732699 -1.241512 -1.281243 9 6 0 -0.745537 1.111799 0.220574 10 6 0 -1.514863 -0.022689 -0.404757 11 1 0 -1.186580 2.057356 -0.081828 12 1 0 -0.799249 1.053685 1.302196 13 6 0 -1.920163 -1.099468 0.232895 14 1 0 -1.714600 0.079287 -1.458115 15 1 0 -2.451608 -1.886784 -0.266950 16 1 0 -1.732839 -1.241340 1.281308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1925984 2.4933258 1.9079653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.5821856180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690938686 A.U. after 11 cycles Convg = 0.3595D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195804 -0.000774684 -0.000358377 2 6 -0.000099482 0.000347840 0.000048166 3 1 -0.000601129 0.000272442 -0.000646785 4 1 -0.000113085 0.000136621 0.000014799 5 6 -0.000487605 -0.000041447 -0.000139193 6 1 0.000324833 0.000062401 0.000046792 7 1 0.000007994 0.000103163 -0.000045681 8 1 -0.000192611 -0.000107481 0.000083265 9 6 0.000191033 -0.000775282 0.000355185 10 6 0.000098027 0.000344689 -0.000047173 11 1 0.000601920 0.000267661 0.000646241 12 1 0.000114008 0.000138185 -0.000018145 13 6 0.000492462 -0.000035816 0.000140907 14 1 -0.000326386 0.000056340 -0.000049330 15 1 -0.000007586 0.000107348 0.000049299 16 1 0.000193411 -0.000101980 -0.000079969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775282 RMS 0.000304374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001630479 RMS 0.000322958 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.61D-04 DEPred=-4.41D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 8.4853D-01 9.9180D-01 Trust test= 1.27D+00 RLast= 3.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00216 0.00359 0.00660 0.01722 0.01790 Eigenvalues --- 0.03193 0.03196 0.03199 0.03246 0.04157 Eigenvalues --- 0.04809 0.05453 0.05744 0.09164 0.09322 Eigenvalues --- 0.12729 0.12791 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.21969 0.22000 Eigenvalues --- 0.22007 0.23565 0.30494 0.31552 0.34989 Eigenvalues --- 0.35413 0.35500 0.35531 0.36332 0.36425 Eigenvalues --- 0.36491 0.36767 0.36774 0.36820 0.38237 Eigenvalues --- 0.62832 0.63006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.19996777D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64622 -0.64622 Iteration 1 RMS(Cart)= 0.12003678 RMS(Int)= 0.00595760 Iteration 2 RMS(Cart)= 0.00813356 RMS(Int)= 0.00004502 Iteration 3 RMS(Cart)= 0.00002253 RMS(Int)= 0.00004016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84715 0.00052 -0.00226 0.00133 -0.00093 2.84622 R2 2.05282 -0.00013 0.00055 0.00016 0.00072 2.05353 R3 2.04943 -0.00001 0.00056 -0.00003 0.00053 2.04996 R4 2.93846 0.00163 -0.00851 0.00465 -0.00386 2.93460 R5 2.48580 0.00019 -0.00042 0.00025 -0.00017 2.48563 R6 2.03518 -0.00005 0.00038 -0.00004 0.00034 2.03552 R7 2.02840 0.00005 -0.00028 0.00009 -0.00019 2.02821 R8 2.03038 -0.00014 0.00070 -0.00007 0.00063 2.03101 R9 2.84714 0.00052 -0.00226 0.00132 -0.00094 2.84620 R10 2.05281 -0.00013 0.00057 0.00015 0.00071 2.05352 R11 2.04943 -0.00002 0.00054 -0.00001 0.00053 2.04996 R12 2.48578 0.00021 -0.00053 0.00040 -0.00013 2.48565 R13 2.03517 -0.00005 0.00038 -0.00004 0.00034 2.03551 R14 2.02840 0.00005 -0.00029 0.00009 -0.00020 2.02820 R15 2.03037 -0.00014 0.00071 -0.00008 0.00063 2.03099 A1 1.90984 -0.00038 0.00504 -0.00231 0.00281 1.91265 A2 1.92654 -0.00020 -0.00114 -0.00546 -0.00668 1.91986 A3 1.95186 0.00023 -0.01097 -0.00014 -0.01114 1.94072 A4 1.87986 -0.00018 0.00164 -0.00345 -0.00187 1.87800 A5 1.88635 0.00034 0.00619 0.00798 0.01418 1.90053 A6 1.90756 0.00019 -0.00005 0.00354 0.00334 1.91090 A7 2.18040 0.00032 -0.00201 0.00324 0.00122 2.18163 A8 2.01452 -0.00027 0.00063 -0.00338 -0.00275 2.01177 A9 2.08807 -0.00005 0.00130 0.00025 0.00155 2.08962 A10 2.12617 0.00013 0.00024 0.00105 0.00129 2.12745 A11 2.12635 -0.00007 -0.00024 -0.00057 -0.00080 2.12554 A12 2.03066 -0.00006 -0.00001 -0.00046 -0.00047 2.03018 A13 1.95184 0.00023 -0.01099 -0.00013 -0.01114 1.94070 A14 1.88635 0.00034 0.00620 0.00793 0.01415 1.90050 A15 1.90757 0.00019 -0.00006 0.00357 0.00336 1.91093 A16 1.90983 -0.00038 0.00503 -0.00226 0.00286 1.91269 A17 1.92656 -0.00021 -0.00112 -0.00553 -0.00672 1.91984 A18 1.87986 -0.00018 0.00164 -0.00345 -0.00186 1.87800 A19 2.18037 0.00033 -0.00206 0.00326 0.00120 2.18158 A20 2.01457 -0.00028 0.00072 -0.00345 -0.00273 2.01184 A21 2.08805 -0.00005 0.00126 0.00030 0.00155 2.08960 A22 2.12614 0.00013 0.00020 0.00106 0.00126 2.12741 A23 2.12632 -0.00006 -0.00028 -0.00055 -0.00084 2.12548 A24 2.03071 -0.00007 0.00007 -0.00049 -0.00042 2.03029 D1 -2.32962 0.00072 0.04871 0.10706 0.15577 -2.17385 D2 0.83309 0.00060 0.05415 0.10030 0.15445 0.98755 D3 -0.26374 0.00015 0.05311 0.09814 0.15120 -0.11255 D4 2.89897 0.00003 0.05855 0.09138 0.14988 3.04885 D5 1.86401 0.00040 0.04454 0.09871 0.14330 2.00731 D6 -1.25646 0.00028 0.04998 0.09195 0.14198 -1.11448 D7 -1.24930 -0.00012 -0.02915 0.06112 0.03191 -1.21739 D8 2.93061 -0.00002 -0.03279 0.05878 0.02600 2.95661 D9 0.88934 -0.00010 -0.03813 0.05651 0.01834 0.90768 D10 2.93059 -0.00001 -0.03280 0.05883 0.02605 2.95663 D11 0.82731 0.00009 -0.03643 0.05649 0.02014 0.84745 D12 -1.21396 0.00001 -0.04178 0.05422 0.01247 -1.20149 D13 0.88932 -0.00010 -0.03814 0.05656 0.01838 0.90770 D14 -1.21395 0.00001 -0.04178 0.05422 0.01247 -1.20148 D15 3.02796 -0.00007 -0.04713 0.05195 0.00480 3.03276 D16 -3.12289 -0.00003 0.00208 -0.00381 -0.00173 -3.12462 D17 0.01295 0.00010 -0.00036 0.00010 -0.00026 0.01269 D18 -0.00325 0.00010 -0.00358 0.00318 -0.00040 -0.00364 D19 3.13259 0.00022 -0.00602 0.00709 0.00107 3.13366 D20 1.86414 0.00040 0.04458 0.09877 0.14341 2.00755 D21 -1.25632 0.00028 0.05006 0.09198 0.14208 -1.11424 D22 -2.32952 0.00072 0.04876 0.10712 0.15588 -2.17364 D23 0.83321 0.00060 0.05424 0.10032 0.15455 0.98776 D24 -0.26363 0.00015 0.05316 0.09819 0.15131 -0.11232 D25 2.89910 0.00003 0.05863 0.09140 0.14998 3.04908 D26 -3.12289 -0.00003 0.00209 -0.00382 -0.00173 -3.12463 D27 0.01297 0.00010 -0.00033 0.00003 -0.00030 0.01266 D28 -0.00326 0.00010 -0.00360 0.00320 -0.00040 -0.00366 D29 3.13260 0.00022 -0.00602 0.00705 0.00103 3.13363 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.398532 0.001800 NO RMS Displacement 0.118700 0.001200 NO Predicted change in Energy=-3.272917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718697 -1.093160 -0.294709 2 6 0 -1.526930 0.059173 0.241380 3 1 0 -1.204986 -2.030209 -0.037137 4 1 0 -0.665832 -1.037619 -1.376785 5 6 0 -1.984722 1.059540 -0.479592 6 1 0 -1.709521 0.038256 1.302738 7 1 0 -2.543880 1.864501 -0.042199 8 1 0 -1.815705 1.117419 -1.539405 9 6 0 0.717987 -1.093580 0.294790 10 6 0 1.526905 0.058200 -0.241420 11 1 0 1.203654 -2.030968 0.037307 12 1 0 0.665191 -1.037883 1.376866 13 6 0 1.985506 1.058214 0.479551 14 1 0 1.709308 0.037255 -1.302802 15 1 0 2.545140 1.862794 0.042079 16 1 0 1.816656 1.116095 1.539380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506155 0.000000 3 H 1.086683 2.132307 0.000000 4 H 1.084790 2.136095 1.752307 0.000000 5 C 2.504220 1.315336 3.217188 2.634863 0.000000 6 H 2.194007 1.077153 2.515624 3.070283 2.072549 7 H 3.484654 2.091367 4.118425 3.705467 1.073281 8 H 2.763938 2.091524 3.540811 2.448028 1.074765 9 C 1.552923 2.524152 2.164549 2.170772 3.541219 10 C 2.524124 3.091764 3.444766 2.701475 3.659362 11 H 2.164521 3.444767 2.409790 2.545855 4.470365 12 H 2.170798 2.701527 2.545913 3.058466 3.855860 13 C 3.541272 3.659510 4.470410 3.855917 4.084443 14 H 2.861696 3.585836 3.790703 2.608087 3.920281 15 H 4.416302 4.458085 5.406033 4.553670 4.630012 16 H 3.830497 3.739178 4.638421 4.393774 4.304640 6 7 8 9 10 6 H 0.000000 7 H 2.416647 0.000000 8 H 3.041980 1.824828 0.000000 9 C 2.861784 4.416286 3.830455 0.000000 10 C 3.585983 4.457993 3.738951 1.506144 0.000000 11 H 3.790724 5.406016 4.638415 1.086676 2.132324 12 H 2.608222 4.553648 4.393723 1.084793 2.136070 13 C 3.920609 4.630082 4.304520 2.504189 1.315348 14 H 4.298515 4.797662 3.694382 2.194039 1.077145 15 H 4.797952 5.089718 4.698260 3.484609 2.091347 16 H 3.694815 4.698487 4.761614 2.763827 2.091493 11 12 13 14 15 11 H 0.000000 12 H 1.752306 0.000000 13 C 3.217129 2.634773 0.000000 14 H 2.515775 3.070297 2.072541 0.000000 15 H 4.118372 3.705373 1.073276 2.416591 0.000000 16 H 3.540621 2.447836 1.074755 3.041943 1.824873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751061 1.097506 -0.197033 2 6 0 1.481534 -0.054536 0.441489 3 1 0 1.198659 2.034726 0.122585 4 1 0 0.841992 1.041889 -1.276573 5 6 0 2.031094 -1.054795 -0.212404 6 1 0 1.521941 -0.033503 1.517678 7 1 0 2.527648 -1.859552 0.295270 8 1 0 2.003948 -1.112786 -1.285260 9 6 0 -0.751042 1.097494 0.196995 10 6 0 -1.481456 -0.054578 -0.441515 11 1 0 -1.198622 2.034710 -0.122633 12 1 0 -0.842006 1.041872 1.276536 13 6 0 -2.031191 -1.054700 0.212463 14 1 0 -1.521687 -0.033749 -1.517707 15 1 0 -2.527703 -1.859485 -0.295197 16 1 0 -2.004176 -1.112469 1.285324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3860539 2.3687845 1.8657123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.0047069604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691368215 A.U. after 12 cycles Convg = 0.4973D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191444 -0.000419294 -0.000192412 2 6 -0.000799449 0.000694255 0.000283846 3 1 0.000181451 0.000223169 0.000233885 4 1 0.000145169 -0.000428615 0.000006459 5 6 -0.000464224 -0.000155096 -0.000315605 6 1 -0.000083434 0.000048582 -0.000149212 7 1 -0.000086014 -0.000019944 0.000011106 8 1 -0.000068020 0.000057039 0.000218345 9 6 0.000180256 -0.000419772 0.000192540 10 6 0.000810579 0.000710358 -0.000268019 11 1 -0.000175462 0.000221066 -0.000235511 12 1 -0.000147711 -0.000430339 -0.000009167 13 6 0.000454094 -0.000175469 0.000294847 14 1 0.000082894 0.000042199 0.000144719 15 1 0.000088242 -0.000013620 -0.000004163 16 1 0.000073074 0.000065480 -0.000211658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810579 RMS 0.000304995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002665315 RMS 0.000643922 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.30D-04 DEPred=-3.27D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.4270D+00 1.5677D+00 Trust test= 1.31D+00 RLast= 5.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Eigenvalues --- 0.00108 0.00408 0.00660 0.01725 0.01796 Eigenvalues --- 0.03194 0.03197 0.03200 0.03305 0.04216 Eigenvalues --- 0.04853 0.05430 0.05806 0.09099 0.09620 Eigenvalues --- 0.12666 0.12786 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16046 0.21948 0.22000 Eigenvalues --- 0.22072 0.25812 0.30466 0.31552 0.35122 Eigenvalues --- 0.35413 0.35500 0.35531 0.36382 0.36425 Eigenvalues --- 0.36577 0.36767 0.36774 0.36820 0.39024 Eigenvalues --- 0.62829 0.62994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.94663041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70760 -1.12786 0.42026 Iteration 1 RMS(Cart)= 0.15105363 RMS(Int)= 0.00835227 Iteration 2 RMS(Cart)= 0.01161449 RMS(Int)= 0.00004706 Iteration 3 RMS(Cart)= 0.00004861 RMS(Int)= 0.00002193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84622 0.00130 0.00081 0.00261 0.00342 2.84964 R2 2.05353 -0.00022 0.00015 0.00025 0.00040 2.05393 R3 2.04996 -0.00002 0.00001 0.00053 0.00054 2.05050 R4 2.93460 0.00123 0.00280 -0.00893 -0.00613 2.92847 R5 2.48563 0.00017 0.00015 -0.00033 -0.00018 2.48545 R6 2.03552 -0.00013 0.00000 -0.00001 -0.00002 2.03551 R7 2.02821 0.00003 0.00005 -0.00033 -0.00028 2.02793 R8 2.03101 -0.00022 -0.00001 0.00033 0.00032 2.03133 R9 2.84620 0.00131 0.00080 0.00262 0.00342 2.84962 R10 2.05352 -0.00021 0.00014 0.00026 0.00040 2.05392 R11 2.04996 -0.00002 0.00002 0.00052 0.00054 2.05051 R12 2.48565 0.00016 0.00025 -0.00044 -0.00019 2.48546 R13 2.03551 -0.00013 -0.00001 -0.00001 -0.00002 2.03549 R14 2.02820 0.00004 0.00005 -0.00033 -0.00028 2.02792 R15 2.03099 -0.00022 -0.00002 0.00034 0.00032 2.03132 A1 1.91265 -0.00084 -0.00129 -0.00008 -0.00140 1.91125 A2 1.91986 -0.00052 -0.00398 0.00378 -0.00015 1.91971 A3 1.94072 0.00266 -0.00075 0.00783 0.00710 1.94782 A4 1.87800 0.00036 -0.00239 0.00052 -0.00189 1.87611 A5 1.90053 -0.00109 0.00601 -0.01006 -0.00407 1.89646 A6 1.91090 -0.00065 0.00239 -0.00238 0.00005 1.91095 A7 2.18163 0.00028 0.00217 -0.00067 0.00145 2.18308 A8 2.01177 -0.00004 -0.00236 0.00119 -0.00122 2.01055 A9 2.08962 -0.00023 0.00025 -0.00027 -0.00007 2.08955 A10 2.12745 -0.00007 0.00075 -0.00120 -0.00045 2.12701 A11 2.12554 0.00011 -0.00042 0.00131 0.00090 2.12644 A12 2.03018 -0.00004 -0.00033 -0.00013 -0.00045 2.02973 A13 1.94070 0.00267 -0.00074 0.00783 0.00711 1.94781 A14 1.90050 -0.00109 0.00598 -0.01002 -0.00406 1.89644 A15 1.91093 -0.00066 0.00241 -0.00241 0.00005 1.91098 A16 1.91269 -0.00084 -0.00125 -0.00015 -0.00144 1.91125 A17 1.91984 -0.00052 -0.00403 0.00385 -0.00013 1.91971 A18 1.87800 0.00036 -0.00238 0.00051 -0.00189 1.87611 A19 2.18158 0.00029 0.00219 -0.00068 0.00145 2.18303 A20 2.01184 -0.00006 -0.00240 0.00124 -0.00121 2.01063 A21 2.08960 -0.00023 0.00028 -0.00031 -0.00007 2.08953 A22 2.12741 -0.00006 0.00076 -0.00121 -0.00045 2.12696 A23 2.12548 0.00012 -0.00041 0.00131 0.00091 2.12639 A24 2.03029 -0.00006 -0.00034 -0.00012 -0.00046 2.02982 D1 -2.17385 0.00037 0.07855 0.07778 0.15632 -2.01753 D2 0.98755 0.00009 0.07407 0.06301 0.13709 1.12463 D3 -0.11255 0.00000 0.07245 0.08062 0.15308 0.04054 D4 3.04885 -0.00029 0.06798 0.06586 0.13385 -3.10049 D5 2.00731 0.00059 0.07243 0.08538 0.15779 2.16510 D6 -1.11448 0.00030 0.06796 0.07061 0.13856 -0.97592 D7 -1.21739 -0.00042 0.04154 0.03631 0.07789 -1.13950 D8 2.95661 -0.00034 0.03972 0.03814 0.07788 3.03449 D9 0.90768 0.00022 0.03778 0.04467 0.08245 0.99012 D10 2.95663 -0.00034 0.03976 0.03807 0.07784 3.03448 D11 0.84745 -0.00026 0.03794 0.03990 0.07784 0.92529 D12 -1.20149 0.00031 0.03599 0.04643 0.08241 -1.11908 D13 0.90770 0.00022 0.03781 0.04460 0.08242 0.99011 D14 -1.20148 0.00031 0.03599 0.04643 0.08241 -1.11908 D15 3.03276 0.00087 0.03405 0.05295 0.08698 3.11974 D16 -3.12462 -0.00022 -0.00258 -0.01425 -0.01683 -3.14145 D17 0.01269 -0.00016 0.00005 -0.01794 -0.01789 -0.00520 D18 -0.00364 0.00008 0.00204 0.00114 0.00319 -0.00045 D19 3.13366 0.00014 0.00467 -0.00254 0.00213 3.13580 D20 2.00755 0.00059 0.07248 0.08535 0.15781 2.16536 D21 -1.11424 0.00030 0.06798 0.07061 0.13858 -0.97566 D22 -2.17364 0.00038 0.07859 0.07775 0.15633 -2.01730 D23 0.98776 0.00009 0.07409 0.06301 0.13710 1.12487 D24 -0.11232 0.00000 0.07249 0.08059 0.15309 0.04077 D25 3.04908 -0.00029 0.06800 0.06584 0.13386 -3.10025 D26 -3.12463 -0.00022 -0.00258 -0.01425 -0.01684 -3.14147 D27 0.01266 -0.00015 0.00000 -0.01784 -0.01784 -0.00518 D28 -0.00366 0.00008 0.00206 0.00112 0.00318 -0.00048 D29 3.13363 0.00015 0.00464 -0.00247 0.00218 3.13581 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.470921 0.001800 NO RMS Displacement 0.149057 0.001200 NO Predicted change in Energy=-1.935800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719569 -1.066629 -0.288231 2 6 0 -1.515899 0.114212 0.207171 3 1 0 -1.213615 -1.987980 0.009038 4 1 0 -0.675049 -1.055513 -1.372337 5 6 0 -2.111208 1.000376 -0.561064 6 1 0 -1.579998 0.207170 1.278380 7 1 0 -2.665954 1.823026 -0.152264 8 1 0 -2.064906 0.943342 -1.633485 9 6 0 0.718865 -1.067042 0.288326 10 6 0 1.515895 0.113267 -0.207196 11 1 0 1.212332 -1.988717 -0.008878 12 1 0 0.674380 -1.055807 1.372436 13 6 0 2.111952 0.998966 0.561003 14 1 0 1.579872 0.206293 -1.278400 15 1 0 2.667186 1.821241 0.152126 16 1 0 2.065791 0.941825 1.633416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507962 0.000000 3 H 1.086894 2.133036 0.000000 4 H 1.085077 2.137787 1.751498 0.000000 5 C 2.506713 1.315244 3.171902 2.635792 0.000000 6 H 2.194806 1.077143 2.562060 3.072394 2.072417 7 H 3.486690 2.090901 4.081553 3.706517 1.073132 8 H 2.767602 2.092100 3.466299 2.448535 1.074935 9 C 1.549681 2.529054 2.158844 2.168163 3.606244 10 C 2.529036 3.059979 3.451409 2.742961 3.750741 11 H 2.158825 3.451410 2.426014 2.508406 4.503944 12 H 2.168185 2.743011 2.508451 3.058552 3.965578 13 C 3.606299 3.750905 4.503988 3.965610 4.369681 14 H 2.808593 3.434996 3.778347 2.585662 3.843073 15 H 4.472563 4.518316 5.439785 4.665858 4.900562 16 H 3.935079 3.943047 4.687949 4.531679 4.718738 6 7 8 9 10 6 H 0.000000 7 H 2.415995 0.000000 8 H 3.042374 1.824587 0.000000 9 C 2.808664 4.472540 3.935020 0.000000 10 C 3.435157 4.518203 3.942773 1.507955 0.000000 11 H 3.778367 5.439766 4.687921 1.086887 2.133031 12 H 2.585764 4.665857 4.531649 1.085081 2.137783 13 C 3.843444 4.900634 4.718581 2.506678 1.315247 14 H 4.064714 4.680710 3.735469 2.194845 1.077137 15 H 4.681051 5.341820 5.133400 3.486644 2.090875 16 H 3.735979 5.133671 5.266431 2.767494 2.092067 11 12 13 14 15 11 H 0.000000 12 H 1.751497 0.000000 13 C 3.171803 2.635740 0.000000 14 H 2.562195 3.072417 2.072400 0.000000 15 H 4.081458 3.706459 1.073127 2.415928 0.000000 16 H 3.466064 2.448401 1.074926 3.042334 1.824629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758178 1.075842 -0.159890 2 6 0 1.457455 -0.104698 0.465639 3 1 0 1.193232 1.997379 0.218046 4 1 0 0.901387 1.064631 -1.235416 5 6 0 2.176669 -0.990722 -0.188239 6 1 0 1.335788 -0.197557 1.531853 7 1 0 2.652816 -1.813158 0.310255 8 1 0 2.316086 -0.933783 -1.252573 9 6 0 -0.758165 1.075820 0.159823 10 6 0 -1.457369 -0.104790 -0.465637 11 1 0 -1.193238 1.997310 -0.218189 12 1 0 -0.901402 1.064680 1.235350 13 6 0 -2.176758 -0.990630 0.188307 14 1 0 -1.335525 -0.197917 -1.531802 15 1 0 -2.652856 -1.813119 -0.310134 16 1 0 -2.316348 -0.933394 1.252593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7238834 2.2019405 1.7921984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.9484150368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691635858 A.U. after 12 cycles Convg = 0.5253D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053039 0.000092876 -0.000309162 2 6 -0.000591797 -0.000425591 0.000550139 3 1 -0.000049576 0.000178612 0.000271296 4 1 -0.000187706 -0.000201531 0.000059284 5 6 0.000049629 0.000238713 -0.000682262 6 1 -0.000106796 0.000065637 -0.000200649 7 1 -0.000100140 0.000031754 0.000068090 8 1 -0.000068783 0.000019088 0.000234857 9 6 0.000045768 0.000092089 0.000305652 10 6 0.000597153 -0.000415931 -0.000536841 11 1 0.000052511 0.000174276 -0.000272160 12 1 0.000186871 -0.000201237 -0.000063030 13 6 -0.000053535 0.000227107 0.000668014 14 1 0.000103860 0.000059276 0.000196552 15 1 0.000103213 0.000037414 -0.000061077 16 1 0.000072367 0.000027449 -0.000228704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682262 RMS 0.000270849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497248 RMS 0.000364112 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.68D-04 DEPred=-1.94D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 2.4000D+00 1.6913D+00 Trust test= 1.38D+00 RLast= 5.64D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00112 0.00418 0.00660 0.01725 0.01802 Eigenvalues --- 0.03191 0.03197 0.03198 0.03279 0.04171 Eigenvalues --- 0.04787 0.05425 0.05654 0.09160 0.09673 Eigenvalues --- 0.12712 0.12794 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16030 0.21954 0.22000 Eigenvalues --- 0.22049 0.23487 0.30428 0.31552 0.33281 Eigenvalues --- 0.35412 0.35499 0.35512 0.35710 0.36423 Eigenvalues --- 0.36428 0.36767 0.36775 0.36819 0.36914 Eigenvalues --- 0.62836 0.63017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.86716229D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13273 -0.24366 -0.15414 0.26507 Iteration 1 RMS(Cart)= 0.01444391 RMS(Int)= 0.00010304 Iteration 2 RMS(Cart)= 0.00019585 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84964 0.00037 0.00148 -0.00053 0.00095 2.85059 R2 2.05393 -0.00005 -0.00025 0.00016 -0.00010 2.05384 R3 2.05050 -0.00007 -0.00022 0.00000 -0.00022 2.05028 R4 2.92847 0.00103 0.00310 -0.00024 0.00287 2.93134 R5 2.48545 0.00047 0.00017 0.00061 0.00078 2.48623 R6 2.03551 -0.00019 -0.00020 -0.00036 -0.00056 2.03495 R7 2.02793 0.00010 0.00010 0.00018 0.00028 2.02821 R8 2.03133 -0.00024 -0.00032 -0.00033 -0.00065 2.03068 R9 2.84962 0.00037 0.00148 -0.00051 0.00097 2.85059 R10 2.05392 -0.00005 -0.00026 0.00018 -0.00008 2.05384 R11 2.05051 -0.00007 -0.00021 -0.00002 -0.00023 2.05028 R12 2.48546 0.00047 0.00021 0.00057 0.00077 2.48623 R13 2.03549 -0.00018 -0.00019 -0.00035 -0.00055 2.03495 R14 2.02792 0.00011 0.00010 0.00019 0.00029 2.02821 R15 2.03132 -0.00023 -0.00032 -0.00032 -0.00063 2.03068 A1 1.91125 -0.00057 -0.00256 -0.00160 -0.00419 1.90706 A2 1.91971 -0.00045 0.00119 -0.00088 0.00031 1.92002 A3 1.94782 0.00149 0.00668 0.00147 0.00816 1.95598 A4 1.87611 0.00020 -0.00072 0.00018 -0.00053 1.87558 A5 1.89646 -0.00046 -0.00465 -0.00015 -0.00480 1.89166 A6 1.91095 -0.00025 -0.00034 0.00094 0.00063 1.91158 A7 2.18308 -0.00021 0.00088 -0.00238 -0.00151 2.18157 A8 2.01055 0.00024 -0.00011 0.00206 0.00193 2.01248 A9 2.08955 -0.00003 -0.00072 0.00032 -0.00041 2.08914 A10 2.12701 -0.00007 -0.00030 -0.00041 -0.00071 2.12630 A11 2.12644 0.00007 0.00031 0.00034 0.00065 2.12709 A12 2.02973 0.00000 0.00000 0.00007 0.00007 2.02980 A13 1.94781 0.00150 0.00669 0.00149 0.00818 1.95598 A14 1.89644 -0.00046 -0.00465 -0.00013 -0.00478 1.89166 A15 1.91098 -0.00026 -0.00034 0.00091 0.00060 1.91158 A16 1.91125 -0.00058 -0.00257 -0.00159 -0.00419 1.90706 A17 1.91971 -0.00045 0.00119 -0.00089 0.00030 1.92001 A18 1.87611 0.00020 -0.00072 0.00017 -0.00054 1.87558 A19 2.18303 -0.00020 0.00090 -0.00235 -0.00147 2.18156 A20 2.01063 0.00023 -0.00015 0.00203 0.00186 2.01249 A21 2.08953 -0.00003 -0.00070 0.00032 -0.00040 2.08913 A22 2.12696 -0.00006 -0.00028 -0.00039 -0.00067 2.12629 A23 2.12639 0.00008 0.00033 0.00036 0.00069 2.12708 A24 2.02982 -0.00002 -0.00004 0.00004 -0.00001 2.02981 D1 -2.01753 0.00010 -0.01651 0.00099 -0.01553 -2.03306 D2 1.12463 0.00009 -0.02115 0.00599 -0.01516 1.10947 D3 0.04054 -0.00026 -0.01824 -0.00028 -0.01850 0.02204 D4 -3.10049 -0.00028 -0.02288 0.00473 -0.01813 -3.11861 D5 2.16510 0.00011 -0.01322 0.00129 -0.01194 2.15316 D6 -0.97592 0.00009 -0.01786 0.00630 -0.01157 -0.98749 D7 -1.13950 -0.00016 0.01876 0.00034 0.01911 -1.12040 D8 3.03449 -0.00008 0.02090 0.00148 0.02237 3.05686 D9 0.99012 0.00009 0.02455 0.00084 0.02540 1.01552 D10 3.03448 -0.00008 0.02090 0.00151 0.02240 3.05687 D11 0.92529 0.00001 0.02304 0.00264 0.02566 0.95095 D12 -1.11908 0.00017 0.02669 0.00200 0.02869 -1.09039 D13 0.99011 0.00009 0.02455 0.00086 0.02541 1.01553 D14 -1.11908 0.00017 0.02669 0.00199 0.02868 -1.09040 D15 3.11974 0.00034 0.03034 0.00135 0.03171 -3.13174 D16 -3.14145 -0.00006 -0.00290 0.00077 -0.00212 3.13961 D17 -0.00520 0.00003 -0.00220 0.00240 0.00020 -0.00500 D18 -0.00045 -0.00005 0.00193 -0.00444 -0.00251 -0.00296 D19 3.13580 0.00005 0.00263 -0.00282 -0.00018 3.13561 D20 2.16536 0.00011 -0.01325 0.00121 -0.01206 2.15330 D21 -0.97566 0.00009 -0.01790 0.00620 -0.01171 -0.98737 D22 -2.01730 0.00010 -0.01655 0.00094 -0.01561 -2.03291 D23 1.12487 0.00009 -0.02119 0.00594 -0.01526 1.10960 D24 0.04077 -0.00026 -0.01827 -0.00033 -0.01859 0.02218 D25 -3.10025 -0.00028 -0.02292 0.00466 -0.01824 -3.11848 D26 -3.14147 -0.00006 -0.00290 0.00078 -0.00212 3.13960 D27 -0.00518 0.00003 -0.00220 0.00235 0.00015 -0.00503 D28 -0.00048 -0.00005 0.00194 -0.00442 -0.00248 -0.00296 D29 3.13581 0.00005 0.00265 -0.00286 -0.00022 3.13559 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.052023 0.001800 NO RMS Displacement 0.014468 0.001200 NO Predicted change in Energy=-2.554853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723633 -1.066334 -0.280016 2 6 0 -1.519999 0.118197 0.208001 3 1 0 -1.214042 -1.983138 0.036522 4 1 0 -0.692584 -1.071415 -1.364520 5 6 0 -2.112473 1.000338 -0.567729 6 1 0 -1.586900 0.218552 1.278073 7 1 0 -2.669046 1.824907 -0.164933 8 1 0 -2.063817 0.936952 -1.639345 9 6 0 0.722919 -1.066775 0.280073 10 6 0 1.520043 0.117224 -0.208004 11 1 0 1.212746 -1.983911 -0.036407 12 1 0 0.691865 -1.071771 1.364576 13 6 0 2.113200 0.998940 0.567685 14 1 0 1.586915 0.217557 -1.278079 15 1 0 2.670298 1.823132 0.164842 16 1 0 2.064582 0.935572 1.639303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508467 0.000000 3 H 1.086843 2.130404 0.000000 4 H 1.084960 2.138368 1.751021 0.000000 5 C 2.506549 1.315657 3.173866 2.634981 0.000000 6 H 2.196316 1.076848 2.554977 3.073616 2.072294 7 H 3.486711 2.090992 4.081523 3.705954 1.073281 8 H 2.767132 2.092554 3.472401 2.447315 1.074591 9 C 1.551197 2.537723 2.156584 2.169875 3.609871 10 C 2.537730 3.068373 3.456375 2.765160 3.755591 11 H 2.156584 3.456370 2.427883 2.495358 4.499459 12 H 2.169873 2.765146 2.495355 3.060174 3.986446 13 C 3.609927 3.755692 4.499496 3.986503 4.375555 14 H 2.825444 3.445464 3.796919 2.620122 3.847443 15 H 4.479472 4.524075 5.439875 4.693221 4.908009 16 H 3.932627 3.945371 4.673023 4.544548 4.724720 6 7 8 9 10 6 H 0.000000 7 H 2.415302 0.000000 8 H 3.042183 1.824461 0.000000 9 C 2.825479 4.479429 3.932554 0.000000 10 C 3.445546 4.523992 3.945218 1.508469 0.000000 11 H 3.796936 5.439846 4.672977 1.086844 2.130410 12 H 2.620150 4.693172 4.544479 1.084959 2.138362 13 C 3.847649 4.908037 4.724648 2.506547 1.315657 14 H 4.075171 4.683575 3.738434 2.196323 1.076847 15 H 4.683769 5.349519 5.143175 3.486706 2.090986 16 H 3.738707 5.143289 5.271927 2.767121 2.092548 11 12 13 14 15 11 H 0.000000 12 H 1.751020 0.000000 13 C 3.173823 2.634971 0.000000 14 H 2.555037 3.073614 2.072288 0.000000 15 H 4.081487 3.705943 1.073281 2.415286 0.000000 16 H 3.472321 2.447295 1.074590 3.042175 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760862 1.076470 -0.150580 2 6 0 1.461056 -0.107780 0.468090 3 1 0 1.188759 1.993447 0.246011 4 1 0 0.918086 1.081495 -1.224076 5 6 0 2.179190 -0.989762 -0.193233 6 1 0 1.341671 -0.208067 1.533590 7 1 0 2.657859 -1.814132 0.299942 8 1 0 2.316823 -0.926438 -1.257090 9 6 0 -0.760827 1.076464 0.150545 10 6 0 -1.461015 -0.107815 -0.468080 11 1 0 -1.188735 1.993428 -0.246068 12 1 0 -0.918049 1.081517 1.224040 13 6 0 -2.179262 -0.989691 0.193258 14 1 0 -1.341539 -0.208216 -1.533558 15 1 0 -2.657924 -1.814081 -0.299890 16 1 0 -2.316973 -0.926260 1.257099 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7203138 2.1945953 1.7872593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.7629640180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.691665440 A.U. after 9 cycles Convg = 0.9483D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050418 0.000117046 -0.000090754 2 6 0.000230038 0.000007358 -0.000009831 3 1 0.000009183 -0.000086445 -0.000003636 4 1 -0.000039999 0.000058414 0.000010875 5 6 -0.000028727 -0.000057123 0.000000378 6 1 -0.000031295 -0.000026168 -0.000007179 7 1 0.000005760 0.000016566 -0.000007153 8 1 -0.000013792 -0.000029267 0.000009911 9 6 -0.000050642 0.000116795 0.000090237 10 6 -0.000229751 0.000005829 0.000009366 11 1 -0.000009005 -0.000085527 0.000003185 12 1 0.000040076 0.000057850 -0.000009998 13 6 0.000026010 -0.000056383 -0.000000885 14 1 0.000031138 -0.000027414 0.000006211 15 1 -0.000004918 0.000016936 0.000008561 16 1 0.000015507 -0.000028468 -0.000009288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230038 RMS 0.000063641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160380 RMS 0.000050672 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.96D-05 DEPred=-2.55D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 9.53D-02 DXNew= 2.8443D+00 2.8599D-01 Trust test= 1.16D+00 RLast= 9.53D-02 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00116 0.00396 0.00660 0.01724 0.01803 Eigenvalues --- 0.03190 0.03196 0.03198 0.03290 0.04122 Eigenvalues --- 0.04708 0.05421 0.05614 0.09229 0.09734 Eigenvalues --- 0.12679 0.12762 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16021 0.21085 0.21964 Eigenvalues --- 0.22000 0.23100 0.30336 0.31552 0.34126 Eigenvalues --- 0.35413 0.35499 0.35519 0.36165 0.36406 Eigenvalues --- 0.36425 0.36767 0.36774 0.36820 0.36974 Eigenvalues --- 0.62838 0.63025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.01174233D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91366 0.15095 -0.05259 -0.00883 -0.00318 Iteration 1 RMS(Cart)= 0.01153606 RMS(Int)= 0.00005022 Iteration 2 RMS(Cart)= 0.00007312 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85059 -0.00016 0.00012 -0.00049 -0.00038 2.85021 R2 2.05384 0.00007 0.00005 0.00019 0.00023 2.05407 R3 2.05028 -0.00001 0.00006 -0.00006 0.00000 2.05028 R4 2.93134 -0.00013 -0.00073 -0.00014 -0.00087 2.93047 R5 2.48623 -0.00003 -0.00008 0.00006 -0.00002 2.48621 R6 2.03495 -0.00001 0.00005 -0.00008 -0.00003 2.03492 R7 2.02821 0.00001 -0.00005 0.00006 0.00001 2.02822 R8 2.03068 -0.00001 0.00009 -0.00009 0.00000 2.03068 R9 2.85059 -0.00016 0.00012 -0.00049 -0.00038 2.85021 R10 2.05384 0.00007 0.00004 0.00019 0.00023 2.05407 R11 2.05028 -0.00001 0.00006 -0.00006 0.00000 2.05028 R12 2.48623 -0.00003 -0.00008 0.00006 -0.00002 2.48621 R13 2.03495 -0.00001 0.00005 -0.00008 -0.00003 2.03492 R14 2.02821 0.00001 -0.00005 0.00006 0.00001 2.02822 R15 2.03068 -0.00001 0.00009 -0.00009 0.00000 2.03068 A1 1.90706 0.00008 0.00033 0.00007 0.00040 1.90745 A2 1.92002 -0.00002 -0.00012 -0.00050 -0.00063 1.91939 A3 1.95598 -0.00010 -0.00043 0.00003 -0.00040 1.95558 A4 1.87558 -0.00001 -0.00009 0.00010 0.00001 1.87559 A5 1.89166 -0.00002 0.00035 -0.00038 -0.00002 1.89163 A6 1.91158 0.00009 -0.00001 0.00068 0.00067 1.91225 A7 2.18157 -0.00007 0.00023 -0.00051 -0.00029 2.18128 A8 2.01248 0.00003 -0.00027 0.00035 0.00007 2.01255 A9 2.08914 0.00004 0.00006 0.00016 0.00022 2.08935 A10 2.12630 0.00003 0.00005 0.00009 0.00014 2.12643 A11 2.12709 -0.00003 -0.00001 -0.00013 -0.00014 2.12695 A12 2.02980 0.00000 -0.00004 0.00004 0.00000 2.02980 A13 1.95598 -0.00011 -0.00044 0.00003 -0.00040 1.95558 A14 1.89166 -0.00002 0.00035 -0.00037 -0.00002 1.89163 A15 1.91158 0.00009 -0.00001 0.00068 0.00067 1.91225 A16 1.90706 0.00008 0.00033 0.00006 0.00039 1.90745 A17 1.92001 -0.00002 -0.00012 -0.00050 -0.00062 1.91939 A18 1.87558 -0.00001 -0.00009 0.00010 0.00001 1.87559 A19 2.18156 -0.00007 0.00022 -0.00050 -0.00028 2.18128 A20 2.01249 0.00003 -0.00027 0.00033 0.00006 2.01255 A21 2.08913 0.00004 0.00005 0.00017 0.00022 2.08935 A22 2.12629 0.00003 0.00005 0.00010 0.00014 2.12643 A23 2.12708 -0.00003 -0.00001 -0.00012 -0.00013 2.12695 A24 2.02981 0.00000 -0.00003 0.00002 -0.00001 2.02980 D1 -2.03306 0.00002 0.01355 0.00066 0.01421 -2.01886 D2 1.10947 -0.00002 0.01229 -0.00056 0.01172 1.12120 D3 0.02204 0.00003 0.01356 0.00052 0.01409 0.03612 D4 -3.11861 0.00000 0.01230 -0.00070 0.01160 -3.10701 D5 2.15316 0.00006 0.01317 0.00106 0.01423 2.16738 D6 -0.98749 0.00003 0.01190 -0.00016 0.01174 -0.97575 D7 -1.12040 0.00002 0.00362 0.00009 0.00371 -1.11669 D8 3.05686 0.00001 0.00325 0.00025 0.00350 3.06036 D9 1.01552 -0.00001 0.00317 -0.00004 0.00312 1.01865 D10 3.05687 0.00001 0.00325 0.00024 0.00349 3.06036 D11 0.95095 0.00000 0.00288 0.00039 0.00327 0.95422 D12 -1.09039 -0.00003 0.00279 0.00011 0.00290 -1.08749 D13 1.01553 -0.00001 0.00316 -0.00005 0.00312 1.01865 D14 -1.09040 -0.00003 0.00279 0.00011 0.00290 -1.08749 D15 -3.13174 -0.00005 0.00271 -0.00018 0.00253 -3.12921 D16 3.13961 -0.00001 -0.00091 -0.00049 -0.00141 3.13820 D17 -0.00500 0.00000 -0.00118 0.00017 -0.00101 -0.00601 D18 -0.00296 0.00003 0.00040 0.00078 0.00118 -0.00178 D19 3.13561 0.00004 0.00014 0.00144 0.00157 3.13719 D20 2.15330 0.00006 0.01318 0.00101 0.01419 2.16749 D21 -0.98737 0.00003 0.01192 -0.00020 0.01171 -0.97565 D22 -2.03291 0.00002 0.01356 0.00061 0.01417 -2.01875 D23 1.10960 -0.00002 0.01230 -0.00061 0.01169 1.12129 D24 0.02218 0.00003 0.01357 0.00047 0.01405 0.03623 D25 -3.11848 0.00000 0.01231 -0.00074 0.01157 -3.10691 D26 3.13960 -0.00001 -0.00092 -0.00050 -0.00142 3.13819 D27 -0.00503 0.00001 -0.00117 0.00018 -0.00099 -0.00602 D28 -0.00296 0.00003 0.00040 0.00077 0.00116 -0.00179 D29 3.13559 0.00004 0.00014 0.00145 0.00159 3.13719 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.037189 0.001800 NO RMS Displacement 0.011517 0.001200 NO Predicted change in Energy=-1.939543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723153 -1.063583 -0.280616 2 6 0 -1.518594 0.122362 0.204854 3 1 0 -1.214438 -1.979726 0.036900 4 1 0 -0.691813 -1.069951 -1.365104 5 6 0 -2.122216 0.995078 -0.572918 6 1 0 -1.576734 0.230950 1.274617 7 1 0 -2.678723 1.820730 -0.172239 8 1 0 -2.083497 0.922230 -1.644335 9 6 0 0.722443 -1.064031 0.280670 10 6 0 1.518648 0.121379 -0.204855 11 1 0 1.213143 -1.980504 -0.036798 12 1 0 0.691099 -1.070324 1.365159 13 6 0 2.122924 0.993681 0.572877 14 1 0 1.576783 0.229932 -1.274622 15 1 0 2.679970 1.818950 0.172157 16 1 0 2.084233 0.920856 1.644296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508268 0.000000 3 H 1.086966 2.130609 0.000000 4 H 1.084960 2.137743 1.751126 0.000000 5 C 2.506174 1.315646 3.169448 2.634000 0.000000 6 H 2.196171 1.076832 2.559354 3.073037 2.072397 7 H 3.486440 2.091065 4.078154 3.704966 1.073287 8 H 2.766536 2.092464 3.464558 2.446127 1.074589 9 C 1.550738 2.536833 2.156253 2.169961 3.613949 10 C 2.536838 3.064751 3.455842 2.766149 3.762275 11 H 2.156254 3.455840 2.428699 2.494466 4.501793 12 H 2.169961 2.766144 2.494465 3.060520 3.992089 13 C 3.613992 3.762352 4.501823 3.992129 4.397052 14 H 2.819740 3.432460 3.793889 2.616182 3.841931 15 H 4.482772 4.528512 5.441934 4.698706 4.928985 16 H 3.940139 3.961054 4.677427 4.552607 4.755603 6 7 8 9 10 6 H 0.000000 7 H 2.415610 0.000000 8 H 3.042197 1.824463 0.000000 9 C 2.819773 4.482734 3.940073 0.000000 10 C 3.432525 4.528441 3.960923 1.508268 0.000000 11 H 3.793910 5.441906 4.677379 1.086966 2.130608 12 H 2.616215 4.698669 4.552550 1.084960 2.137741 13 C 3.842092 4.928998 4.755535 2.506175 1.315647 14 H 4.055033 4.674957 3.743476 2.196172 1.076832 15 H 4.675114 5.369748 5.176328 3.486440 2.091065 16 H 3.743703 5.176419 5.308961 2.766536 2.092465 11 12 13 14 15 11 H 0.000000 12 H 1.751126 0.000000 13 C 3.169414 2.634000 0.000000 14 H 2.559388 3.073036 2.072399 0.000000 15 H 4.078123 3.704965 1.073287 2.415610 0.000000 16 H 3.464500 2.446127 1.074589 3.042198 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760912 1.074080 -0.149115 2 6 0 1.458910 -0.111587 0.468838 3 1 0 1.188384 1.990395 0.249794 4 1 0 0.920855 1.080397 -1.222202 5 6 0 2.190227 -0.984135 -0.190524 6 1 0 1.327971 -0.220116 1.532155 7 1 0 2.667821 -1.809590 0.301891 8 1 0 2.340586 -0.911339 -1.252048 9 6 0 -0.760885 1.074076 0.149089 10 6 0 -1.458877 -0.111612 -0.468829 11 1 0 -1.188367 1.990377 -0.249844 12 1 0 -0.920828 1.080420 1.222177 13 6 0 -2.190281 -0.984083 0.190542 14 1 0 -1.327865 -0.220223 -1.532128 15 1 0 -2.667879 -1.809548 -0.301852 16 1 0 -2.340714 -0.911204 1.252050 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7551256 2.1830586 1.7822377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.7215224049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666723 A.U. after 9 cycles Convg = 0.8456D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002813 -0.000000895 0.000007940 2 6 -0.000044741 -0.000035809 0.000057481 3 1 -0.000005798 -0.000004554 -0.000013873 4 1 0.000025538 -0.000011567 0.000011638 5 6 -0.000019777 0.000014557 0.000000159 6 1 0.000005310 0.000027251 -0.000008332 7 1 0.000007140 0.000004168 -0.000003232 8 1 0.000017611 0.000007041 -0.000003454 9 6 0.000002846 -0.000001090 -0.000007599 10 6 0.000045418 -0.000034743 -0.000056492 11 1 0.000005599 -0.000004457 0.000013691 12 1 -0.000025476 -0.000011794 -0.000011624 13 6 0.000019054 0.000013029 -0.000001600 14 1 -0.000004977 0.000027088 0.000008361 15 1 -0.000007328 0.000004532 0.000003451 16 1 -0.000017604 0.000007244 0.000003485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057481 RMS 0.000020019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045499 RMS 0.000015870 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.28D-06 DEPred=-1.94D-06 R= 6.62D-01 SS= 1.41D+00 RLast= 4.61D-02 DXNew= 2.8443D+00 1.3842D-01 Trust test= 6.62D-01 RLast= 4.61D-02 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00153 0.00377 0.00660 0.01724 0.01896 Eigenvalues --- 0.03191 0.03197 0.03198 0.03350 0.04124 Eigenvalues --- 0.04756 0.05420 0.05602 0.09227 0.09780 Eigenvalues --- 0.12760 0.13038 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16059 0.20867 0.21963 Eigenvalues --- 0.22000 0.23084 0.30482 0.31552 0.34327 Eigenvalues --- 0.35413 0.35499 0.35520 0.36225 0.36398 Eigenvalues --- 0.36425 0.36767 0.36774 0.36820 0.36983 Eigenvalues --- 0.62840 0.63027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.94799995D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68704 0.26952 0.04136 -0.00017 0.00225 Iteration 1 RMS(Cart)= 0.00454941 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85021 0.00005 0.00007 0.00000 0.00007 2.85028 R2 2.05407 0.00000 -0.00007 0.00006 -0.00001 2.05405 R3 2.05028 -0.00001 0.00001 -0.00004 -0.00004 2.05024 R4 2.93047 0.00000 0.00017 0.00001 0.00018 2.93065 R5 2.48621 0.00002 -0.00003 0.00004 0.00002 2.48623 R6 2.03492 -0.00001 0.00003 -0.00004 -0.00001 2.03491 R7 2.02822 0.00000 -0.00001 0.00002 0.00000 2.02822 R8 2.03068 0.00000 0.00003 -0.00003 0.00000 2.03068 R9 2.85021 0.00005 0.00007 0.00000 0.00007 2.85028 R10 2.05407 0.00000 -0.00007 0.00006 -0.00001 2.05405 R11 2.05028 -0.00001 0.00001 -0.00004 -0.00004 2.05024 R12 2.48621 0.00002 -0.00003 0.00004 0.00002 2.48623 R13 2.03492 -0.00001 0.00003 -0.00004 -0.00001 2.03491 R14 2.02822 0.00000 -0.00002 0.00002 0.00000 2.02822 R15 2.03068 0.00000 0.00003 -0.00003 0.00000 2.03068 A1 1.90745 -0.00001 0.00005 0.00001 0.00006 1.90752 A2 1.91939 0.00003 0.00020 -0.00002 0.00018 1.91958 A3 1.95558 0.00000 -0.00022 0.00012 -0.00010 1.95548 A4 1.87559 0.00000 0.00003 -0.00005 -0.00002 1.87557 A5 1.89163 0.00002 0.00019 -0.00006 0.00013 1.89176 A6 1.91225 -0.00003 -0.00025 -0.00001 -0.00025 1.91200 A7 2.18128 -0.00001 0.00015 -0.00018 -0.00003 2.18125 A8 2.01255 0.00003 -0.00010 0.00020 0.00011 2.01266 A9 2.08935 -0.00001 -0.00005 -0.00002 -0.00008 2.08928 A10 2.12643 0.00001 -0.00001 0.00006 0.00004 2.12648 A11 2.12695 -0.00001 0.00001 -0.00007 -0.00005 2.12690 A12 2.02980 0.00000 0.00000 0.00001 0.00001 2.02981 A13 1.95558 0.00000 -0.00022 0.00012 -0.00010 1.95548 A14 1.89163 0.00002 0.00019 -0.00006 0.00013 1.89176 A15 1.91225 -0.00003 -0.00024 -0.00001 -0.00025 1.91200 A16 1.90745 -0.00001 0.00006 0.00001 0.00006 1.90752 A17 1.91939 0.00003 0.00020 -0.00002 0.00018 1.91957 A18 1.87559 0.00000 0.00003 -0.00005 -0.00002 1.87557 A19 2.18128 -0.00001 0.00015 -0.00018 -0.00003 2.18125 A20 2.01255 0.00003 -0.00009 0.00020 0.00011 2.01266 A21 2.08935 -0.00001 -0.00006 -0.00002 -0.00008 2.08928 A22 2.12643 0.00001 -0.00002 0.00006 0.00004 2.12647 A23 2.12695 -0.00001 0.00001 -0.00006 -0.00005 2.12690 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 -2.01886 -0.00001 -0.00445 -0.00001 -0.00446 -2.02332 D2 1.12120 0.00001 -0.00364 0.00007 -0.00357 1.11762 D3 0.03612 0.00000 -0.00426 -0.00008 -0.00434 0.03178 D4 -3.10701 0.00001 -0.00346 0.00001 -0.00346 -3.11046 D5 2.16738 -0.00003 -0.00459 -0.00001 -0.00460 2.16278 D6 -0.97575 -0.00001 -0.00378 0.00007 -0.00371 -0.97946 D7 -1.11669 -0.00001 -0.00223 -0.00107 -0.00330 -1.11998 D8 3.06036 -0.00001 -0.00229 -0.00111 -0.00340 3.05696 D9 1.01865 0.00000 -0.00229 -0.00101 -0.00331 1.01534 D10 3.06036 -0.00001 -0.00228 -0.00112 -0.00340 3.05696 D11 0.95422 -0.00001 -0.00235 -0.00116 -0.00350 0.95072 D12 -1.08749 0.00000 -0.00235 -0.00106 -0.00341 -1.09091 D13 1.01865 0.00000 -0.00229 -0.00102 -0.00331 1.01534 D14 -1.08749 0.00000 -0.00235 -0.00106 -0.00341 -1.09091 D15 -3.12921 0.00001 -0.00236 -0.00096 -0.00332 -3.13253 D16 3.13820 0.00002 0.00057 0.00022 0.00079 3.13900 D17 -0.00601 -0.00001 0.00035 -0.00006 0.00028 -0.00573 D18 -0.00178 0.00000 -0.00027 0.00014 -0.00013 -0.00191 D19 3.13719 -0.00003 -0.00049 -0.00015 -0.00064 3.13655 D20 2.16749 -0.00003 -0.00457 -0.00005 -0.00462 2.16287 D21 -0.97565 -0.00001 -0.00377 0.00003 -0.00374 -0.97939 D22 -2.01875 -0.00001 -0.00443 -0.00005 -0.00448 -2.02323 D23 1.12129 0.00001 -0.00363 0.00003 -0.00360 1.11770 D24 0.03623 0.00000 -0.00425 -0.00011 -0.00436 0.03187 D25 -3.10691 0.00001 -0.00345 -0.00003 -0.00348 -3.11039 D26 3.13819 0.00002 0.00057 0.00023 0.00080 3.13899 D27 -0.00602 -0.00001 0.00034 -0.00006 0.00028 -0.00574 D28 -0.00179 0.00000 -0.00026 0.00014 -0.00012 -0.00191 D29 3.13719 -0.00003 -0.00050 -0.00015 -0.00064 3.13655 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013597 0.001800 NO RMS Displacement 0.004553 0.001200 NO Predicted change in Energy=-3.012998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723091 -1.064329 -0.280903 2 6 0 -1.519318 0.120473 0.206181 3 1 0 -1.214029 -1.981254 0.034861 4 1 0 -0.691071 -1.068997 -1.365361 5 6 0 -2.119027 0.996865 -0.570502 6 1 0 -1.580917 0.225422 1.276110 7 1 0 -2.675731 1.821883 -0.168792 8 1 0 -2.076322 0.928040 -1.642033 9 6 0 0.722383 -1.064782 0.280956 10 6 0 1.519379 0.119482 -0.206181 11 1 0 1.212730 -1.982038 -0.034765 12 1 0 0.690361 -1.069379 1.365414 13 6 0 2.119729 0.995470 0.570462 14 1 0 1.580987 0.224384 -1.276114 15 1 0 2.676973 1.820105 0.168714 16 1 0 2.077037 0.926681 1.641995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508305 0.000000 3 H 1.086958 2.130682 0.000000 4 H 1.084940 2.137891 1.751091 0.000000 5 C 2.506197 1.315655 3.170911 2.634130 0.000000 6 H 2.196272 1.076827 2.558266 3.073225 2.072356 7 H 3.486487 2.091098 4.079448 3.705110 1.073287 8 H 2.766485 2.092441 3.466917 2.446144 1.074588 9 C 1.550832 2.536857 2.156426 2.169846 3.612337 10 C 2.536861 3.066550 3.455823 2.764466 3.760389 11 H 2.156427 3.455821 2.427757 2.495714 4.501275 12 H 2.169846 2.764462 2.495713 3.060309 3.988708 13 C 3.612370 3.760450 4.501299 3.988738 4.389629 14 H 2.821347 3.438007 3.794154 2.615922 3.845090 15 H 4.481355 4.527583 5.441336 4.695106 4.921968 16 H 3.937306 3.955415 4.676546 4.548555 4.744157 6 7 8 9 10 6 H 0.000000 7 H 2.415584 0.000000 8 H 3.042146 1.824468 0.000000 9 C 2.821373 4.481326 3.937254 0.000000 10 C 3.438058 4.527529 3.955313 1.508306 0.000000 11 H 3.794171 5.441315 4.676508 1.086959 2.130681 12 H 2.615949 4.695078 4.548511 1.084940 2.137890 13 C 3.845216 4.921980 4.744103 2.506197 1.315655 14 H 4.063432 4.679510 3.742317 2.196273 1.076827 15 H 4.679633 5.363334 5.164145 3.486487 2.091097 16 H 3.742494 5.164218 5.294831 2.766485 2.092441 11 12 13 14 15 11 H 0.000000 12 H 1.751090 0.000000 13 C 3.170883 2.634131 0.000000 14 H 2.558292 3.073225 2.072356 0.000000 15 H 4.079424 3.705110 1.073287 2.415583 0.000000 16 H 3.466871 2.446145 1.074588 3.042146 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760718 1.074642 -0.150325 2 6 0 1.459957 -0.109882 0.468506 3 1 0 1.188634 1.991739 0.246286 4 1 0 0.918690 1.079264 -1.223693 5 6 0 2.186435 -0.986103 -0.191353 6 1 0 1.333680 -0.214775 1.532747 7 1 0 2.664641 -1.810925 0.301530 8 1 0 2.331607 -0.917328 -1.253866 9 6 0 -0.760697 1.074639 0.150305 10 6 0 -1.459931 -0.109902 -0.468499 11 1 0 -1.188621 1.991724 -0.246326 12 1 0 -0.918669 1.079283 1.223673 13 6 0 -2.186478 -0.986061 0.191367 14 1 0 -1.333596 -0.214860 -1.532726 15 1 0 -2.664684 -1.810893 -0.301499 16 1 0 -2.331707 -0.917223 1.253868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438840 2.1868578 1.7840081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.7390655152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667021 A.U. after 9 cycles Convg = 0.3596D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001701 0.000000661 0.000003618 2 6 0.000003894 -0.000002672 0.000001596 3 1 0.000000113 0.000000055 -0.000000954 4 1 -0.000001183 0.000000739 -0.000002160 5 6 0.000005201 0.000007014 0.000001502 6 1 -0.000002800 0.000000548 -0.000000631 7 1 -0.000002840 -0.000003743 -0.000000946 8 1 -0.000003088 -0.000002451 -0.000001429 9 6 -0.000001609 0.000000448 -0.000003503 10 6 -0.000003744 -0.000002430 -0.000001303 11 1 -0.000000293 0.000000073 0.000000836 12 1 0.000001299 0.000000648 0.000002139 13 6 -0.000005618 0.000006760 -0.000001920 14 1 0.000002993 0.000000358 0.000000635 15 1 0.000002810 -0.000003619 0.000001059 16 1 0.000003164 -0.000002388 0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007014 RMS 0.000002704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006151 RMS 0.000002136 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.97D-07 DEPred=-3.01D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.74D-02 DXMaxT set to 1.69D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00150 0.00367 0.00660 0.01724 0.01907 Eigenvalues --- 0.03196 0.03197 0.03229 0.03443 0.04125 Eigenvalues --- 0.04752 0.05421 0.05602 0.09226 0.09871 Eigenvalues --- 0.12759 0.13011 0.15829 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16031 0.20517 0.21963 Eigenvalues --- 0.22000 0.23158 0.30534 0.31552 0.34333 Eigenvalues --- 0.35413 0.35500 0.35534 0.36076 0.36385 Eigenvalues --- 0.36425 0.36767 0.36773 0.36819 0.36934 Eigenvalues --- 0.62822 0.62982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.10009509D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99954 0.02520 -0.02174 -0.00355 0.00055 Iteration 1 RMS(Cart)= 0.00021547 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85028 0.00000 -0.00001 0.00001 0.00000 2.85028 R2 2.05405 0.00000 0.00001 0.00000 0.00000 2.05406 R3 2.05024 0.00000 0.00000 0.00001 0.00000 2.05024 R4 2.93065 0.00000 -0.00001 -0.00001 -0.00002 2.93063 R5 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R7 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R9 2.85028 0.00000 -0.00001 0.00001 0.00000 2.85028 R10 2.05405 0.00000 0.00001 0.00000 0.00000 2.05406 R11 2.05024 0.00000 0.00000 0.00001 0.00000 2.05024 R12 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 A1 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A2 1.91958 0.00000 -0.00001 0.00000 -0.00001 1.91956 A3 1.95548 0.00001 0.00001 0.00001 0.00003 1.95550 A4 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A5 1.89176 0.00000 -0.00001 0.00001 0.00000 1.89176 A6 1.91200 0.00000 0.00002 -0.00002 0.00000 1.91200 A7 2.18125 0.00000 -0.00001 0.00000 -0.00002 2.18124 A8 2.01266 0.00000 0.00001 0.00002 0.00003 2.01268 A9 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A10 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A11 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 1.95548 0.00001 0.00001 0.00001 0.00002 1.95551 A14 1.89176 0.00000 -0.00001 0.00001 0.00000 1.89176 A15 1.91200 0.00000 0.00002 -0.00002 0.00000 1.91200 A16 1.90752 0.00000 0.00000 0.00000 0.00000 1.90752 A17 1.91957 0.00000 -0.00001 0.00000 -0.00001 1.91956 A18 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A19 2.18125 0.00000 -0.00001 0.00000 -0.00002 2.18124 A20 2.01266 0.00000 0.00001 0.00002 0.00002 2.01268 A21 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A22 2.12647 0.00000 0.00000 0.00000 0.00001 2.12648 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -2.02332 0.00000 0.00022 0.00001 0.00023 -2.02309 D2 1.11762 0.00000 0.00017 -0.00004 0.00013 1.11775 D3 0.03178 0.00000 0.00021 0.00000 0.00021 0.03199 D4 -3.11046 0.00000 0.00016 -0.00005 0.00011 -3.11035 D5 2.16278 0.00000 0.00023 -0.00002 0.00022 2.16300 D6 -0.97946 0.00000 0.00018 -0.00006 0.00012 -0.97935 D7 -1.11998 0.00000 0.00011 -0.00013 -0.00002 -1.12000 D8 3.05696 0.00000 0.00011 -0.00015 -0.00004 3.05692 D9 1.01534 0.00000 0.00011 -0.00013 -0.00003 1.01531 D10 3.05696 0.00000 0.00011 -0.00015 -0.00004 3.05692 D11 0.95072 0.00000 0.00012 -0.00017 -0.00005 0.95066 D12 -1.09091 0.00000 0.00011 -0.00015 -0.00004 -1.09095 D13 1.01534 0.00000 0.00011 -0.00013 -0.00003 1.01531 D14 -1.09091 0.00000 0.00011 -0.00015 -0.00004 -1.09095 D15 -3.13253 0.00000 0.00011 -0.00014 -0.00003 -3.13256 D16 3.13900 -0.00001 -0.00003 -0.00014 -0.00017 3.13883 D17 -0.00573 0.00000 -0.00001 0.00004 0.00003 -0.00570 D18 -0.00191 0.00000 0.00002 -0.00009 -0.00007 -0.00198 D19 3.13655 0.00000 0.00004 0.00009 0.00013 3.13667 D20 2.16287 0.00000 0.00023 -0.00004 0.00019 2.16306 D21 -0.97939 0.00000 0.00018 -0.00009 0.00009 -0.97929 D22 -2.02323 0.00000 0.00022 -0.00002 0.00020 -2.02303 D23 1.11770 0.00000 0.00017 -0.00006 0.00011 1.11781 D24 0.03187 0.00000 0.00021 -0.00003 0.00018 0.03205 D25 -3.11039 0.00000 0.00016 -0.00007 0.00009 -3.11030 D26 3.13899 0.00000 -0.00003 -0.00014 -0.00017 3.13882 D27 -0.00574 0.00000 -0.00001 0.00004 0.00003 -0.00571 D28 -0.00191 0.00000 0.00002 -0.00009 -0.00007 -0.00198 D29 3.13655 0.00000 0.00004 0.00009 0.00013 3.13667 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.896039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0849 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5508 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.5083 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2928 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9836 -DE/DX = 0.0 ! ! A3 A(2,1,9) 112.0406 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.462 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.39 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.5498 -DE/DX = 0.0 ! ! A7 A(1,2,5) 124.9765 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.3167 -DE/DX = 0.0 ! ! A9 A(5,2,6) 119.7068 -DE/DX = 0.0 ! ! A10 A(2,5,7) 121.838 -DE/DX = 0.0 ! ! A11 A(2,5,8) 121.8624 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(1,9,10) 112.0408 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.39 -DE/DX = 0.0 ! ! A15 A(1,9,12) 109.5498 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.2927 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9835 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.462 -DE/DX = 0.0 ! ! A19 A(9,10,13) 124.9765 -DE/DX = 0.0 ! ! A20 A(9,10,14) 115.3167 -DE/DX = 0.0 ! ! A21 A(13,10,14) 119.7067 -DE/DX = 0.0 ! ! A22 A(10,13,15) 121.838 -DE/DX = 0.0 ! ! A23 A(10,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2994 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -115.9274 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 64.035 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 1.8211 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -178.2165 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 123.9184 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -56.1191 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -64.1702 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 175.1509 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 58.1746 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 175.1509 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 54.4721 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -62.5043 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 58.1745 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -62.5043 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -179.4807 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 179.8514 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -0.3282 -DE/DX = 0.0 ! ! D18 D(6,2,5,7) -0.1095 -DE/DX = 0.0 ! ! D19 D(6,2,5,8) 179.711 -DE/DX = 0.0 ! ! D20 D(1,9,10,13) 123.9233 -DE/DX = 0.0 ! ! D21 D(1,9,10,14) -56.1148 -DE/DX = 0.0 ! ! D22 D(11,9,10,13) -115.9225 -DE/DX = 0.0 ! ! D23 D(11,9,10,14) 64.0394 -DE/DX = 0.0 ! ! D24 D(12,9,10,13) 1.8258 -DE/DX = 0.0 ! ! D25 D(12,9,10,14) -178.2123 -DE/DX = 0.0 ! ! D26 D(9,10,13,15) 179.8507 -DE/DX = 0.0 ! ! D27 D(9,10,13,16) -0.3288 -DE/DX = 0.0 ! ! D28 D(14,10,13,15) -0.1097 -DE/DX = 0.0 ! ! D29 D(14,10,13,16) 179.7108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723091 -1.064329 -0.280903 2 6 0 -1.519318 0.120473 0.206181 3 1 0 -1.214029 -1.981254 0.034861 4 1 0 -0.691071 -1.068997 -1.365361 5 6 0 -2.119027 0.996865 -0.570502 6 1 0 -1.580917 0.225422 1.276110 7 1 0 -2.675731 1.821883 -0.168792 8 1 0 -2.076322 0.928040 -1.642033 9 6 0 0.722383 -1.064782 0.280956 10 6 0 1.519379 0.119482 -0.206181 11 1 0 1.212730 -1.982038 -0.034765 12 1 0 0.690361 -1.069379 1.365414 13 6 0 2.119729 0.995470 0.570462 14 1 0 1.580987 0.224384 -1.276114 15 1 0 2.676973 1.820105 0.168714 16 1 0 2.077037 0.926681 1.641995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508305 0.000000 3 H 1.086958 2.130682 0.000000 4 H 1.084940 2.137891 1.751091 0.000000 5 C 2.506197 1.315655 3.170911 2.634130 0.000000 6 H 2.196272 1.076827 2.558266 3.073225 2.072356 7 H 3.486487 2.091098 4.079448 3.705110 1.073287 8 H 2.766485 2.092441 3.466917 2.446144 1.074588 9 C 1.550832 2.536857 2.156426 2.169846 3.612337 10 C 2.536861 3.066550 3.455823 2.764466 3.760389 11 H 2.156427 3.455821 2.427757 2.495714 4.501275 12 H 2.169846 2.764462 2.495713 3.060309 3.988708 13 C 3.612370 3.760450 4.501299 3.988738 4.389629 14 H 2.821347 3.438007 3.794154 2.615922 3.845090 15 H 4.481355 4.527583 5.441336 4.695106 4.921968 16 H 3.937306 3.955415 4.676546 4.548555 4.744157 6 7 8 9 10 6 H 0.000000 7 H 2.415584 0.000000 8 H 3.042146 1.824468 0.000000 9 C 2.821373 4.481326 3.937254 0.000000 10 C 3.438058 4.527529 3.955313 1.508306 0.000000 11 H 3.794171 5.441315 4.676508 1.086959 2.130681 12 H 2.615949 4.695078 4.548511 1.084940 2.137890 13 C 3.845216 4.921980 4.744103 2.506197 1.315655 14 H 4.063432 4.679510 3.742317 2.196273 1.076827 15 H 4.679633 5.363334 5.164145 3.486487 2.091097 16 H 3.742494 5.164218 5.294831 2.766485 2.092441 11 12 13 14 15 11 H 0.000000 12 H 1.751090 0.000000 13 C 3.170883 2.634131 0.000000 14 H 2.558292 3.073225 2.072356 0.000000 15 H 4.079424 3.705110 1.073287 2.415583 0.000000 16 H 3.466871 2.446145 1.074588 3.042146 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760718 1.074642 -0.150325 2 6 0 1.459957 -0.109882 0.468506 3 1 0 1.188634 1.991739 0.246286 4 1 0 0.918690 1.079264 -1.223693 5 6 0 2.186435 -0.986103 -0.191353 6 1 0 1.333680 -0.214775 1.532747 7 1 0 2.664641 -1.810925 0.301530 8 1 0 2.331607 -0.917328 -1.253866 9 6 0 -0.760697 1.074639 0.150305 10 6 0 -1.459931 -0.109902 -0.468499 11 1 0 -1.188621 1.991724 -0.246326 12 1 0 -0.918669 1.079283 1.223673 13 6 0 -2.186478 -0.986061 0.191367 14 1 0 -1.333596 -0.214860 -1.532726 15 1 0 -2.664684 -1.810893 -0.301499 16 1 0 -2.331707 -0.917223 1.253868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438840 2.1868578 1.7840081 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36482 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44018 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90492 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94781 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08799 1.09197 1.12179 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27927 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40328 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48704 1.62136 1.62820 1.65842 Alpha virt. eigenvalues -- 1.72965 1.76961 1.97844 2.18689 2.25562 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458635 0.267085 0.387701 0.391220 -0.078345 -0.041266 2 C 0.267085 5.266734 -0.048814 -0.050526 0.549011 0.398151 3 H 0.387701 -0.048814 0.503811 -0.023223 0.000535 -0.000155 4 H 0.391220 -0.050526 -0.023223 0.501008 0.001954 0.002267 5 C -0.078345 0.549011 0.000535 0.001954 5.187648 -0.040204 6 H -0.041266 0.398151 -0.000155 0.002267 -0.040204 0.461027 7 H 0.002631 -0.051146 -0.000064 0.000056 0.396373 -0.002165 8 H -0.001964 -0.055068 0.000080 0.002358 0.399978 0.002328 9 C 0.248421 -0.090303 -0.045023 -0.041199 0.000846 -0.000403 10 C -0.090301 0.001759 0.003922 -0.001258 0.000696 0.000186 11 H -0.045023 0.003922 -0.001408 -0.001294 -0.000049 -0.000024 12 H -0.041199 -0.001258 -0.001294 0.002908 0.000081 0.001945 13 C 0.000847 0.000696 -0.000049 0.000080 -0.000064 0.000060 14 H -0.000403 0.000186 -0.000024 0.001946 0.000060 0.000019 15 H -0.000071 0.000006 0.000001 0.000001 0.000004 0.000001 16 H 0.000001 0.000027 0.000000 0.000004 0.000000 0.000028 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.248421 -0.090301 -0.045023 -0.041199 2 C -0.051146 -0.055068 -0.090303 0.001759 0.003922 -0.001258 3 H -0.000064 0.000080 -0.045023 0.003922 -0.001408 -0.001294 4 H 0.000056 0.002358 -0.041199 -0.001258 -0.001294 0.002908 5 C 0.396373 0.399978 0.000846 0.000696 -0.000049 0.000081 6 H -0.002165 0.002328 -0.000403 0.000186 -0.000024 0.001945 7 H 0.467188 -0.021818 -0.000071 0.000006 0.000001 0.000001 8 H -0.021818 0.472000 0.000001 0.000027 0.000000 0.000004 9 C -0.000071 0.000001 5.458638 0.267084 0.387700 0.391220 10 C 0.000006 0.000027 0.267084 5.266732 -0.048814 -0.050526 11 H 0.000001 0.000000 0.387700 -0.048814 0.503811 -0.023223 12 H 0.000001 0.000004 0.391220 -0.050526 -0.023223 0.501007 13 C 0.000004 0.000000 -0.078344 0.549012 0.000534 0.001954 14 H 0.000001 0.000028 -0.041266 0.398151 -0.000155 0.002267 15 H 0.000000 0.000000 0.002631 -0.051146 -0.000064 0.000056 16 H 0.000000 0.000000 -0.001964 -0.055068 0.000080 0.002358 13 14 15 16 1 C 0.000847 -0.000403 -0.000071 0.000001 2 C 0.000696 0.000186 0.000006 0.000027 3 H -0.000049 -0.000024 0.000001 0.000000 4 H 0.000080 0.001946 0.000001 0.000004 5 C -0.000064 0.000060 0.000004 0.000000 6 H 0.000060 0.000019 0.000001 0.000028 7 H 0.000004 0.000001 0.000000 0.000000 8 H 0.000000 0.000028 0.000000 0.000000 9 C -0.078344 -0.041266 0.002631 -0.001964 10 C 0.549012 0.398151 -0.051146 -0.055068 11 H 0.000534 -0.000155 -0.000064 0.000080 12 H 0.001954 0.002267 0.000056 0.002358 13 C 5.187648 -0.040204 0.396373 0.399978 14 H -0.040204 0.461027 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467188 -0.021818 16 H 0.399978 0.002328 -0.021818 0.472000 Mulliken atomic charges: 1 1 C -0.457969 2 C -0.190463 3 H 0.224005 4 H 0.213698 5 C -0.418525 6 H 0.218204 7 H 0.209004 8 H 0.202045 9 C -0.457967 10 C -0.190462 11 H 0.224006 12 H 0.213698 13 C -0.418526 14 H 0.218204 15 H 0.209003 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020266 2 C 0.027741 5 C -0.007476 9 C -0.020263 10 C 0.027742 13 C -0.007478 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.7859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3803 Z= 0.0000 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7365 YY= -38.3897 ZZ= -36.3676 XY= 0.0000 XZ= -0.6186 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9052 YY= 0.4415 ZZ= 2.4637 XY= 0.0000 XZ= -0.6186 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 1.2365 ZZZ= 0.0001 XYY= 0.0002 XXY= -8.2151 XXZ= 0.0007 XZZ= 0.0002 YZZ= -0.8676 YYZ= -0.0002 XYZ= -0.3083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1115 YYYY= -250.3255 ZZZZ= -92.9478 XXXY= 0.0008 XXXZ= -8.4399 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -3.2480 ZZZY= 0.0005 XXYY= -136.6560 XXZZ= -121.0119 YYZZ= -59.6754 XXYZ= 0.0001 YYXZ= 3.8700 ZZXY= -0.0002 N-N= 2.187390655152D+02 E-N=-9.757291748458D+02 KE= 2.312792793118D+02 1|1|UNPC-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|NY210|26-Oct-2012|0||# opt rh f/3-21g guess=read geom=connectivity||chair_IRC_normal minimization||0 ,1|C,-0.7230906454,-1.0643286842,-0.2809034502|C,-1.5193183614,0.12047 32437,0.2061808434|H,-1.2140285571,-1.9812535291,0.034861027|H,-0.6910 714116,-1.0689970293,-1.3653610731|C,-2.1190265633,0.9968649122,-0.570 5017723|H,-1.5809167874,0.2254222774,1.2761095853|H,-2.6757312922,1.82 18828705,-0.1687919905|H,-2.0763215483,0.9280401412,-1.6420325261|C,0. 7223830825,-1.0647815804,0.2809562595|C,1.5193793189,0.1194819983,-0.2 061813481|H,1.2127301201,-1.9820378249,-0.0347650856|H,0.6903608182,-1 .0693791933,1.3654141196|C,2.1197287233,0.9954699627,0.5704618539|H,1. 5809869281,0.2243838145,-1.2761141834|H,2.6769726437,1.8201052854,0.16 87141736|H,2.077037302,0.9266809655,1.6419953871||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.691667|RMSD=3.596e-009|RMSF=2.704e-006|Dipole=- 0.0000509,-0.1496123,0.0000047|Quadrupole=-2.1963293,0.3282809,1.86804 84,0.0008356,-0.2549795,0.0000208|PG=C01 [X(C6H10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 12:36:28 2012.