Entering Link 1 = C:\G09W\l1.exe PID= 4244. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\anti hexadiene ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --------------------------- anti hexadiene opt Ci 6-31G --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54399 0.16994 -0.52709 C 0.54423 -0.17017 0.5278 C 1.8699 0.45377 0.16991 C 2.95601 -0.21857 -0.1474 C -2.95638 0.21878 0.146 C -1.86977 -0.45375 -0.16916 H -0.64883 1.24711 -0.60197 H 0.20993 0.19638 1.49345 H 1.89008 1.53053 0.16748 H 3.87232 0.27565 -0.40868 H -3.87271 -0.27527 0.40748 H -1.88961 -1.53052 -0.16486 H -2.97588 1.29326 0.15301 H 2.97523 -1.29304 -0.15604 H -0.20975 -0.19677 -1.49271 H 0.64921 -1.24733 0.60252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,6) 1.5082 estimate D2E/DX2 ! ! R3 R(1,7) 1.0848 estimate D2E/DX2 ! ! R4 R(1,15) 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.5082 estimate D2E/DX2 ! ! R6 R(2,8) 1.0856 estimate D2E/DX2 ! ! R7 R(2,16) 1.0848 estimate D2E/DX2 ! ! R8 R(3,4) 1.3162 estimate D2E/DX2 ! ! R9 R(3,9) 1.077 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,14) 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,13) 1.0747 estimate D2E/DX2 ! ! R15 R(6,12) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3535 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.3896 estimate D2E/DX2 ! ! A3 A(2,1,15) 108.3241 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.0007 estimate D2E/DX2 ! ! A5 A(6,1,15) 110.0004 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.6836 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3498 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.3255 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.389 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.0016 estimate D2E/DX2 ! ! A11 A(3,2,16) 110.0016 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.6846 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.8336 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5066 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6514 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8656 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8312 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3029 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8655 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8314 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3029 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8354 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5055 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6508 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9902 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -58.9034 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 58.2138 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -58.1924 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 62.8944 estimate D2E/DX2 ! ! D6 D(7,1,2,16) -179.9884 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 58.9232 estimate D2E/DX2 ! ! D8 D(15,1,2,8) -179.99 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -62.8728 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 114.719 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -64.2254 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -6.7235 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 174.3321 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -125.1796 estimate D2E/DX2 ! ! D15 D(15,1,6,12) 55.876 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -114.6045 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 64.333 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 125.2939 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -55.7686 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 6.8353 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -174.2271 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.0807 estimate D2E/DX2 ! ! D23 D(2,3,4,14) -1.1249 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1841 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9785 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.0767 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.1729 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 1.1004 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9959 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.543994 0.169943 -0.527090 2 6 0 0.544231 -0.170166 0.527797 3 6 0 1.869902 0.453766 0.169911 4 6 0 2.956011 -0.218569 -0.147404 5 6 0 -2.956381 0.218783 0.145997 6 6 0 -1.869766 -0.453754 -0.169158 7 1 0 -0.648833 1.247106 -0.601965 8 1 0 0.209932 0.196380 1.493452 9 1 0 1.890082 1.530530 0.167481 10 1 0 3.872316 0.275645 -0.408683 11 1 0 -3.872712 -0.275273 0.407481 12 1 0 -1.889610 -1.530521 -0.164859 13 1 0 -2.975884 1.293255 0.153006 14 1 0 2.975233 -1.293035 -0.156044 15 1 0 -0.209751 -0.196771 -1.492706 16 1 0 0.649206 -1.247328 0.602516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553285 0.000000 3 C 2.528490 1.508236 0.000000 4 C 3.541912 2.504979 1.316190 0.000000 5 C 2.505003 3.542787 4.832059 5.935802 0.000000 6 C 1.508239 2.528547 3.863118 4.831553 1.316192 7 H 1.084840 2.169890 2.751219 3.917873 2.634706 8 H 2.156778 1.085634 2.138576 3.225762 3.441173 9 H 2.873735 2.198524 1.076956 2.072367 5.020891 10 H 4.419161 3.485956 2.091927 1.073373 6.851424 11 H 3.485972 4.419831 5.793579 6.851465 1.073372 12 H 2.198516 2.872964 4.264199 5.020116 2.072365 13 H 2.763774 3.830572 4.917994 6.128885 1.074672 14 H 3.829222 2.763737 2.092682 1.074673 6.128692 15 H 1.085639 2.156764 2.740885 3.439820 3.225215 16 H 2.169883 1.084841 2.137982 2.634782 3.918947 6 7 8 9 10 6 C 0.000000 7 H 2.137972 0.000000 8 H 2.740819 2.496452 0.000000 9 H 4.264641 2.668045 2.522114 0.000000 10 H 5.793177 4.628378 4.127645 2.415772 0.000000 11 H 2.091928 3.705403 4.250855 6.043866 7.807374 12 H 1.076958 3.073402 3.184377 4.875095 6.043300 13 H 2.092684 2.446891 3.626204 4.871769 6.946141 14 H 4.917172 4.448035 3.547687 3.042160 1.824648 15 H 2.138567 1.752425 3.041026 3.185763 4.249889 16 H 2.751447 3.059065 1.752433 3.073357 3.705457 11 12 13 14 15 11 H 0.000000 12 H 2.415764 0.000000 13 H 1.824647 3.042160 0.000000 14 H 6.946060 4.870644 6.496168 0.000000 15 H 4.127246 2.522696 3.546835 3.623891 0.000000 16 H 4.629327 2.667330 4.449483 2.447019 2.496284 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 -0.543994 0.169943 -0.527090 2 6 0 0.544231 -0.170166 0.527797 3 6 0 1.869902 0.453766 0.169911 4 6 0 2.956011 -0.218569 -0.147404 5 6 0 -2.956381 0.218783 0.145997 6 6 0 -1.869766 -0.453754 -0.169158 7 1 0 -0.648833 1.247106 -0.601965 8 1 0 0.209932 0.196380 1.493452 9 1 0 1.890082 1.530530 0.167481 10 1 0 3.872316 0.275645 -0.408683 11 1 0 -3.872712 -0.275273 0.407481 12 1 0 -1.889610 -1.530521 -0.164859 13 1 0 -2.975884 1.293255 0.153006 14 1 0 2.975233 -1.293035 -0.156044 15 1 0 -0.209751 -0.196771 -1.492706 16 1 0 0.649206 -1.247328 0.602516 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064925 1.3640217 1.3468538 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1065366548 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 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557120950 A.U. after 13 cycles Convg = 0.2388D-08 -V/T = 2.0046 ********************************************************************** 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 -- -10.17990 -10.17988 -10.17861 -10.17850 -10.16621 Alpha occ. eigenvalues -- -10.16621 -0.81466 -0.77666 -0.71651 -0.63469 Alpha occ. eigenvalues -- -0.56064 -0.55132 -0.48198 -0.46367 -0.44491 Alpha occ. eigenvalues -- -0.40531 -0.40441 -0.38293 -0.35182 -0.34123 Alpha occ. eigenvalues -- -0.32704 -0.26401 -0.24936 Alpha virt. eigenvalues -- 0.02314 0.03307 0.11040 0.11723 0.13205 Alpha virt. eigenvalues -- 0.15040 0.15611 0.16252 0.19143 0.19236 Alpha virt. eigenvalues -- 0.19723 0.20882 0.24102 0.29820 0.31795 Alpha virt. eigenvalues -- 0.37891 0.38376 0.50826 0.52703 0.54486 Alpha virt. eigenvalues -- 0.55117 0.57352 0.59537 0.62673 0.62807 Alpha virt. eigenvalues -- 0.66330 0.67511 0.70955 0.71516 0.73277 Alpha virt. eigenvalues -- 0.77191 0.80023 0.82133 0.86082 0.88069 Alpha virt. eigenvalues -- 0.91124 0.91499 0.95371 0.96579 0.97880 Alpha virt. eigenvalues -- 0.98278 1.00356 1.01662 1.04006 1.15604 Alpha virt. eigenvalues -- 1.23503 1.24687 1.37358 1.39245 1.43269 Alpha virt. eigenvalues -- 1.62249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131206 0.309645 -0.046924 -0.002076 -0.039179 0.350122 2 C 0.309645 5.131194 0.350147 -0.039196 -0.002058 -0.046889 3 C -0.046924 0.350147 4.843788 0.660042 -0.000058 0.005392 4 C -0.002076 -0.039196 0.660042 4.985698 -0.000001 -0.000057 5 C -0.039179 -0.002058 -0.000058 -0.000001 4.985731 0.660036 6 C 0.350122 -0.046889 0.005392 -0.000057 0.660036 4.843768 7 H 0.376163 -0.042014 -0.001739 0.000081 -0.005624 -0.044635 8 H -0.046206 0.367645 -0.035295 0.001574 0.002109 0.000412 9 H -0.001988 -0.054086 0.372578 -0.047338 0.000002 0.000042 10 H -0.000117 0.005279 -0.026493 0.367107 0.000000 0.000003 11 H 0.005279 -0.000118 0.000003 0.000000 0.367103 -0.026491 12 H -0.054104 -0.001995 0.000043 0.000002 -0.047341 0.372572 13 H -0.012786 0.000235 -0.000009 0.000000 0.377145 -0.040950 14 H 0.000235 -0.012782 -0.040960 0.377150 0.000000 -0.000009 15 H 0.367654 -0.046205 0.000405 0.002118 0.001559 -0.035316 16 H -0.042003 0.376163 -0.044627 -0.005629 0.000081 -0.001748 7 8 9 10 11 12 1 C 0.376163 -0.046206 -0.001988 -0.000117 0.005279 -0.054104 2 C -0.042014 0.367645 -0.054086 0.005279 -0.000118 -0.001995 3 C -0.001739 -0.035295 0.372578 -0.026493 0.000003 0.000043 4 C 0.000081 0.001574 -0.047338 0.367107 0.000000 0.000002 5 C -0.005624 0.002109 0.000002 0.000000 0.367103 -0.047341 6 C -0.044635 0.000412 0.000042 0.000003 -0.026491 0.372572 7 H 0.608203 -0.005058 0.003858 0.000010 0.000117 0.005206 8 H -0.005058 0.605536 -0.002646 -0.000234 -0.000073 -0.000255 9 H 0.003858 -0.002646 0.610784 -0.008340 0.000000 0.000004 10 H 0.000010 -0.000234 -0.008340 0.584156 0.000000 0.000000 11 H 0.000117 -0.000073 0.000000 0.000000 0.584162 -0.008340 12 H 0.005206 -0.000255 0.000004 0.000000 -0.008340 0.610813 13 H 0.006366 0.000113 -0.000001 0.000000 -0.043018 0.006137 14 H 0.000021 0.000212 0.006137 -0.043016 0.000000 -0.000001 15 H -0.037065 0.006433 -0.000254 -0.000073 -0.000234 -0.002633 16 H 0.005576 -0.037074 0.005205 0.000116 0.000010 0.003863 13 14 15 16 1 C -0.012786 0.000235 0.367654 -0.042003 2 C 0.000235 -0.012782 -0.046205 0.376163 3 C -0.000009 -0.040960 0.000405 -0.044627 4 C 0.000000 0.377150 0.002118 -0.005629 5 C 0.377145 0.000000 0.001559 0.000081 6 C -0.040950 -0.000009 -0.035316 -0.001748 7 H 0.006366 0.000021 -0.037065 0.005576 8 H 0.000113 0.000212 0.006433 -0.037074 9 H -0.000001 0.006137 -0.000254 0.005205 10 H 0.000000 -0.043016 -0.000073 0.000116 11 H -0.043018 0.000000 -0.000234 0.000010 12 H 0.006137 -0.000001 -0.002633 0.003863 13 H 0.586826 0.000000 0.000212 0.000021 14 H 0.000000 0.586828 0.000114 0.006364 15 H 0.000212 0.000114 0.605507 -0.005061 16 H 0.000021 0.006364 -0.005061 0.608205 Mulliken atomic charges: 1 1 C -0.294920 2 C -0.294966 3 C -0.036293 4 C -0.299474 5 C -0.299506 6 C -0.036252 7 H 0.130535 8 H 0.142807 9 H 0.116044 10 H 0.121604 11 H 0.121600 12 H 0.116028 13 H 0.119707 14 H 0.119706 15 H 0.142841 16 H 0.130538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021544 2 C -0.021621 3 C 0.079751 4 C -0.058164 5 C -0.058198 6 C 0.079776 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.5498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0004 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6578 YY= -35.8335 ZZ= -40.5248 XY= 0.1827 XZ= -1.1970 YZ= 0.2262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3191 YY= 2.5052 ZZ= -2.1861 XY= 0.1827 XZ= -1.1970 YZ= 0.2262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= 0.0005 ZZZ= 0.0030 XYY= 0.0006 XXY= 0.0057 XXZ= -0.0047 XZZ= 0.0033 YZZ= 0.0000 YYZ= 0.0010 XYZ= 0.0100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.4015 YYYY= -99.1245 ZZZZ= -86.7108 XXXY= 6.2313 XXXZ= -27.9197 YYYX= -0.8885 YYYZ= 0.2714 ZZZX= 0.0758 ZZZY= 1.0305 XXYY= -183.2252 XXZZ= -210.5296 YYZZ= -33.2334 XXYZ= -1.0694 YYXZ= -0.3277 ZZXY= 0.1053 N-N= 2.131065366548D+02 E-N=-9.692219800218D+02 KE= 2.334767842650D+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 -0.004294789 -0.007819158 0.010210588 2 6 0.004286817 0.007821715 -0.010205901 3 6 -0.021419493 0.002600935 0.007895501 4 6 0.015566045 -0.007952914 -0.004391810 5 6 -0.015558411 0.007955395 0.004395562 6 6 0.021425807 -0.002604713 -0.007871211 7 1 -0.000880585 0.008482548 -0.001301868 8 1 -0.003106543 0.002173470 0.008044091 9 1 -0.000166755 0.010180682 -0.000086690 10 1 0.008308200 0.003619028 -0.002445185 11 1 -0.008312406 -0.003617949 0.002434147 12 1 0.000168317 -0.010180517 0.000096100 13 1 -0.000573019 0.009439865 0.000094168 14 1 0.000567351 -0.009439905 -0.000120315 15 1 0.003109857 -0.002176406 -0.008042971 16 1 0.000879605 -0.008482076 0.001295794 ------------------------------------------------------------------- Cartesian Forces: Max 0.021425807 RMS 0.007829228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028883751 RMS 0.006183158 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 0.00657 0.00657 0.01720 0.01720 Eigenvalues --- 0.03197 0.03197 0.03197 0.03197 0.04206 Eigenvalues --- 0.04207 0.05452 0.05452 0.09094 0.09095 Eigenvalues --- 0.12677 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27374 0.31528 0.31528 Eigenvalues --- 0.35322 0.35322 0.35416 0.35416 0.36364 Eigenvalues --- 0.36365 0.36646 0.36646 0.36807 0.36807 Eigenvalues --- 0.62890 0.62890 RFO step: Lambda=-5.34647570D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03015188 RMS(Int)= 0.00009690 Iteration 2 RMS(Cart)= 0.00009416 RMS(Int)= 0.00001734 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93528 0.00331 0.00000 0.01185 0.01185 2.94713 R2 2.85016 0.00190 0.00000 0.00592 0.00592 2.85608 R3 2.05005 0.00860 0.00000 0.02391 0.02391 2.07396 R4 2.05156 0.00885 0.00000 0.02467 0.02467 2.07623 R5 2.85015 0.00190 0.00000 0.00593 0.00593 2.85609 R6 2.05155 0.00885 0.00000 0.02467 0.02467 2.07622 R7 2.05005 0.00860 0.00000 0.02391 0.02391 2.07396 R8 2.48724 0.02888 0.00000 0.04554 0.04554 2.53278 R9 2.03515 0.01018 0.00000 0.02758 0.02758 2.06273 R10 2.02838 0.00935 0.00000 0.02505 0.02505 2.05343 R11 2.03084 0.00945 0.00000 0.02541 0.02541 2.05625 R12 2.48724 0.02888 0.00000 0.04553 0.04553 2.53278 R13 2.02838 0.00936 0.00000 0.02505 0.02505 2.05343 R14 2.03084 0.00945 0.00000 0.02541 0.02541 2.05625 R15 2.03516 0.01018 0.00000 0.02758 0.02758 2.06274 A1 1.94349 0.00348 0.00000 0.01828 0.01825 1.96173 A2 1.90921 -0.00051 0.00000 0.00016 0.00012 1.90933 A3 1.89061 -0.00128 0.00000 -0.00602 -0.00606 1.88456 A4 1.91987 -0.00125 0.00000 -0.00426 -0.00431 1.91557 A5 1.91987 -0.00056 0.00000 0.00050 0.00050 1.92037 A6 1.87943 0.00001 0.00000 -0.00962 -0.00964 1.86979 A7 1.94342 0.00348 0.00000 0.01832 0.01828 1.96170 A8 1.89064 -0.00128 0.00000 -0.00602 -0.00606 1.88458 A9 1.90920 -0.00051 0.00000 0.00014 0.00011 1.90931 A10 1.91989 -0.00056 0.00000 0.00049 0.00048 1.92037 A11 1.91989 -0.00126 0.00000 -0.00426 -0.00431 1.91558 A12 1.87945 0.00001 0.00000 -0.00961 -0.00964 1.86981 A13 2.17876 0.00161 0.00000 0.00713 0.00713 2.18589 A14 2.01597 -0.00114 0.00000 -0.00559 -0.00559 2.01038 A15 2.08831 -0.00047 0.00000 -0.00156 -0.00156 2.08675 A16 2.12696 0.00078 0.00000 0.00472 0.00472 2.13168 A17 2.12636 0.00001 0.00000 0.00007 0.00007 2.12642 A18 2.02987 -0.00079 0.00000 -0.00479 -0.00479 2.02508 A19 2.12695 0.00078 0.00000 0.00472 0.00472 2.13168 A20 2.12636 0.00001 0.00000 0.00007 0.00007 2.12643 A21 2.02987 -0.00079 0.00000 -0.00479 -0.00479 2.02508 A22 2.17879 0.00161 0.00000 0.00712 0.00712 2.18591 A23 2.01595 -0.00114 0.00000 -0.00559 -0.00559 2.01036 A24 2.08830 -0.00047 0.00000 -0.00155 -0.00155 2.08676 D1 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D2 -1.02806 0.00063 0.00000 0.00802 0.00799 -1.02007 D3 1.01602 -0.00036 0.00000 -0.00679 -0.00682 1.00920 D4 -1.01565 0.00036 0.00000 0.00672 0.00674 -1.00890 D5 1.09771 0.00099 0.00000 0.01477 0.01477 1.11248 D6 -3.14139 0.00000 0.00000 -0.00004 -0.00004 -3.14143 D7 1.02840 -0.00063 0.00000 -0.00809 -0.00806 1.02034 D8 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D9 -1.09734 -0.00099 0.00000 -0.01485 -0.01485 -1.11218 D10 2.00222 0.00029 0.00000 0.01089 0.01087 2.01309 D11 -1.12094 0.00030 0.00000 0.01178 0.01176 -1.10918 D12 -0.11735 -0.00053 0.00000 0.00142 0.00142 -0.11593 D13 3.04267 -0.00051 0.00000 0.00231 0.00232 3.04499 D14 -2.18480 0.00057 0.00000 0.01551 0.01553 -2.16927 D15 0.97522 0.00058 0.00000 0.01641 0.01642 0.99164 D16 -2.00023 -0.00029 0.00000 -0.01119 -0.01117 -2.01140 D17 1.12282 -0.00031 0.00000 -0.01215 -0.01213 1.11069 D18 2.18679 -0.00057 0.00000 -0.01583 -0.01584 2.17095 D19 -0.97334 -0.00059 0.00000 -0.01678 -0.01680 -0.99014 D20 0.11930 0.00053 0.00000 -0.00172 -0.00173 0.11757 D21 -3.04084 0.00051 0.00000 -0.00268 -0.00269 -3.04352 D22 3.12555 -0.00008 0.00000 -0.00225 -0.00225 3.12330 D23 -0.01963 -0.00007 0.00000 -0.00203 -0.00203 -0.02167 D24 0.00321 -0.00005 0.00000 -0.00122 -0.00122 0.00199 D25 3.14122 -0.00004 0.00000 -0.00100 -0.00100 3.14022 D26 -3.12548 0.00007 0.00000 0.00194 0.00194 -3.12353 D27 -0.00302 0.00004 0.00000 0.00098 0.00098 -0.00204 D28 0.01920 0.00008 0.00000 0.00228 0.00228 0.02148 D29 -3.14152 0.00006 0.00000 0.00131 0.00131 -3.14021 Item Value Threshold Converged? Maximum Force 0.028884 0.000450 NO RMS Force 0.006183 0.000300 NO Maximum Displacement 0.100617 0.001800 NO RMS Displacement 0.030141 0.001200 NO Predicted change in Energy=-2.711520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554498 0.168485 -0.521268 2 6 0 0.554699 -0.168652 0.521915 3 6 0 1.885796 0.454014 0.168748 4 6 0 2.997632 -0.224617 -0.146931 5 6 0 -2.997919 0.224779 0.145796 6 6 0 -1.885656 -0.454004 -0.168043 7 1 0 -0.663254 1.257844 -0.598475 8 1 0 0.218525 0.193254 1.503306 9 1 0 1.901256 1.545442 0.163385 10 1 0 3.925560 0.276189 -0.409433 11 1 0 -3.925933 -0.275904 0.408229 12 1 0 -1.900833 -1.545430 -0.161146 13 1 0 -3.024665 1.312564 0.149467 14 1 0 3.024084 -1.312404 -0.152171 15 1 0 -0.218362 -0.193558 -1.502628 16 1 0 0.663550 -1.258011 0.598981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559555 0.000000 3 C 2.551996 1.511376 0.000000 4 C 3.593367 2.533458 1.340289 0.000000 5 C 2.533466 3.594072 4.889146 6.019492 0.000000 6 C 1.511371 2.552019 3.893813 4.888719 1.340287 7 H 1.097493 2.184851 2.780725 3.975383 2.659290 8 H 2.167274 1.098688 2.151472 3.259039 3.491323 9 H 2.897496 2.209044 1.091550 2.105100 5.074088 10 H 4.482748 3.525337 2.127570 1.086630 6.945897 11 H 3.525340 4.483357 5.862280 6.945976 1.086630 12 H 2.209029 2.896848 4.294783 5.073432 2.105101 13 H 2.803663 3.891602 4.984988 6.222446 1.088120 14 H 3.890438 2.803644 2.125775 1.088121 6.222237 15 H 1.098694 2.167261 2.764115 3.490201 3.258564 16 H 2.184832 1.097493 2.147095 2.659366 3.976229 6 7 8 9 10 6 C 0.000000 7 H 2.147083 0.000000 8 H 2.764042 2.515625 0.000000 9 H 4.295152 2.690697 2.540744 0.000000 10 H 5.861884 4.696445 4.172237 2.457017 0.000000 11 H 2.127566 3.743115 4.312288 6.110104 7.913237 12 H 1.091553 3.095352 3.207039 4.910670 6.109566 13 H 2.125774 2.477634 3.688362 4.931441 7.049260 14 H 4.984240 4.516837 3.588700 3.086681 1.844579 15 H 2.151469 1.766915 3.062047 3.208193 4.311361 16 H 2.780864 3.086072 1.766924 3.095320 3.743178 11 12 13 14 15 11 H 0.000000 12 H 2.457013 0.000000 13 H 1.844579 3.086682 0.000000 14 H 7.049192 4.930434 6.600666 0.000000 15 H 4.171839 2.541228 3.587918 3.686327 0.000000 16 H 4.697262 2.690067 4.518058 2.477762 2.515471 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 -0.554758 0.166973 -0.521502 2 6 0 0.554949 -0.167140 0.522113 3 6 0 1.884804 0.458075 0.168773 4 6 0 2.998118 -0.218437 -0.146245 5 6 0 -2.998416 0.218597 0.145074 6 6 0 -1.884676 -0.458065 -0.168103 7 1 0 -0.665781 1.256050 -0.599460 8 1 0 0.217835 0.194720 1.503198 9 1 0 1.897979 1.549529 0.162680 10 1 0 3.925044 0.284135 -0.408912 11 1 0 -3.925428 -0.283852 0.407673 12 1 0 -1.897568 -1.549516 -0.160476 13 1 0 -3.027440 1.306326 0.148010 14 1 0 3.026848 -1.306169 -0.150749 15 1 0 -0.217683 -0.195024 -1.502556 16 1 0 0.666066 -1.256217 0.599931 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8083746 1.3313539 1.3135505 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8436643226 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559600116 A.U. after 11 cycles Convg = 0.3132D-08 -V/T = 2.0062 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 -0.001288219 -0.001150832 0.002444007 2 6 0.001288190 0.001155028 -0.002440379 3 6 -0.000470028 -0.001755613 -0.000044138 4 6 -0.001384730 0.001192195 0.000513673 5 6 0.001385719 -0.001192512 -0.000509765 6 6 0.000468401 0.001753486 0.000036610 7 1 0.000265716 0.000503539 -0.000273750 8 1 0.000019488 -0.000171490 0.000682601 9 1 0.000723959 -0.000016332 -0.000391310 10 1 -0.000483015 0.000192426 0.000320255 11 1 0.000484079 -0.000192601 -0.000316863 12 1 -0.000725435 0.000016923 0.000387434 13 1 0.000465388 -0.000181408 -0.000053168 14 1 -0.000464986 0.000181581 0.000054966 15 1 -0.000018011 0.000169515 -0.000681004 16 1 -0.000266518 -0.000503904 0.000270832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444007 RMS 0.000867236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002936023 RMS 0.000710592 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-03 DEPred=-2.71D-03 R= 9.14D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.5853D-01 Trust test= 9.14D-01 RLast= 1.20D-01 DXMaxT set to 3.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00655 0.00657 0.01722 0.01723 Eigenvalues --- 0.03197 0.03197 0.03197 0.03199 0.04080 Eigenvalues --- 0.04081 0.05394 0.05423 0.09266 0.09267 Eigenvalues --- 0.12800 0.12816 0.15978 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21936 0.21957 Eigenvalues --- 0.22000 0.22100 0.27484 0.31311 0.31528 Eigenvalues --- 0.34735 0.35322 0.35375 0.35416 0.36359 Eigenvalues --- 0.36364 0.36646 0.36678 0.36807 0.37123 Eigenvalues --- 0.62890 0.68032 RFO step: Lambda=-9.38506401D-05 EMin= 2.29999998D-03 Quartic linear search produced a step of -0.05429. Iteration 1 RMS(Cart)= 0.00797809 RMS(Int)= 0.00002505 Iteration 2 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94713 -0.00150 -0.00064 -0.00438 -0.00503 2.94211 R2 2.85608 -0.00202 -0.00032 -0.00564 -0.00596 2.85011 R3 2.07396 0.00049 -0.00130 0.00294 0.00164 2.07560 R4 2.07623 0.00055 -0.00134 0.00314 0.00180 2.07804 R5 2.85609 -0.00202 -0.00032 -0.00564 -0.00597 2.85012 R6 2.07622 0.00055 -0.00134 0.00314 0.00181 2.07802 R7 2.07396 0.00049 -0.00130 0.00294 0.00164 2.07560 R8 2.53278 -0.00294 -0.00247 -0.00127 -0.00374 2.52904 R9 2.06273 0.00000 -0.00150 0.00187 0.00037 2.06311 R10 2.05343 -0.00040 -0.00136 0.00068 -0.00068 2.05275 R11 2.05625 -0.00019 -0.00138 0.00123 -0.00015 2.05610 R12 2.53278 -0.00294 -0.00247 -0.00127 -0.00374 2.52903 R13 2.05343 -0.00040 -0.00136 0.00068 -0.00068 2.05275 R14 2.05625 -0.00019 -0.00138 0.00123 -0.00015 2.05610 R15 2.06274 0.00000 -0.00150 0.00187 0.00037 2.06311 A1 1.96173 -0.00006 -0.00099 0.00165 0.00066 1.96239 A2 1.90933 -0.00006 -0.00001 0.00004 0.00004 1.90937 A3 1.88456 0.00020 0.00033 0.00062 0.00095 1.88551 A4 1.91557 0.00024 0.00023 0.00230 0.00254 1.91810 A5 1.92037 -0.00010 -0.00003 -0.00091 -0.00094 1.91943 A6 1.86979 -0.00023 0.00052 -0.00401 -0.00349 1.86630 A7 1.96170 -0.00006 -0.00099 0.00165 0.00066 1.96236 A8 1.88458 0.00019 0.00033 0.00062 0.00095 1.88553 A9 1.90931 -0.00006 -0.00001 0.00004 0.00004 1.90934 A10 1.92037 -0.00010 -0.00003 -0.00091 -0.00094 1.91944 A11 1.91558 0.00024 0.00023 0.00230 0.00253 1.91811 A12 1.86981 -0.00023 0.00052 -0.00401 -0.00349 1.86632 A13 2.18589 -0.00043 -0.00039 -0.00136 -0.00175 2.18414 A14 2.01038 0.00104 0.00030 0.00547 0.00577 2.01615 A15 2.08675 -0.00061 0.00008 -0.00405 -0.00396 2.08279 A16 2.13168 -0.00027 -0.00026 -0.00128 -0.00154 2.13014 A17 2.12642 -0.00034 0.00000 -0.00198 -0.00199 2.12444 A18 2.02508 0.00060 0.00026 0.00325 0.00351 2.02859 A19 2.13168 -0.00027 -0.00026 -0.00128 -0.00153 2.13014 A20 2.12643 -0.00034 0.00000 -0.00198 -0.00199 2.12444 A21 2.02508 0.00060 0.00026 0.00325 0.00351 2.02859 A22 2.18591 -0.00043 -0.00039 -0.00136 -0.00175 2.18416 A23 2.01036 0.00104 0.00030 0.00547 0.00577 2.01613 A24 2.08676 -0.00061 0.00008 -0.00405 -0.00396 2.08279 D1 -3.14146 0.00000 0.00000 -0.00010 -0.00009 -3.14155 D2 -1.02007 -0.00003 -0.00043 0.00023 -0.00020 -1.02027 D3 1.00920 -0.00022 0.00037 -0.00417 -0.00380 1.00540 D4 -1.00890 0.00022 -0.00037 0.00398 0.00362 -1.00529 D5 1.11248 0.00019 -0.00080 0.00431 0.00351 1.11600 D6 -3.14143 0.00000 0.00000 -0.00009 -0.00009 -3.14152 D7 1.02034 0.00003 0.00044 -0.00042 0.00002 1.02036 D8 -3.14146 0.00000 0.00000 -0.00009 -0.00009 -3.14154 D9 -1.11218 -0.00019 0.00081 -0.00449 -0.00369 -1.11587 D10 2.01309 0.00011 -0.00059 0.01658 0.01600 2.02909 D11 -1.10918 0.00004 -0.00064 0.01291 0.01227 -1.09691 D12 -0.11593 0.00005 -0.00008 0.01377 0.01369 -0.10223 D13 3.04499 -0.00001 -0.00013 0.01010 0.00997 3.05496 D14 -2.16927 0.00024 -0.00084 0.01783 0.01699 -2.15228 D15 0.99164 0.00018 -0.00089 0.01416 0.01327 1.00491 D16 -2.01140 -0.00011 0.00061 -0.01707 -0.01647 -2.02787 D17 1.11069 -0.00005 0.00066 -0.01331 -0.01265 1.09804 D18 2.17095 -0.00025 0.00086 -0.01832 -0.01747 2.15348 D19 -0.99014 -0.00018 0.00091 -0.01456 -0.01364 -1.00379 D20 0.11757 -0.00006 0.00009 -0.01426 -0.01417 0.10340 D21 -3.04352 0.00001 0.00015 -0.01050 -0.01035 -3.05387 D22 3.12330 0.00019 0.00012 0.00632 0.00644 3.12973 D23 -0.02167 0.00011 0.00011 0.00385 0.00396 -0.01771 D24 0.00199 0.00011 0.00007 0.00231 0.00238 0.00438 D25 3.14022 0.00002 0.00005 -0.00016 -0.00010 3.14012 D26 -3.12353 -0.00019 -0.00011 -0.00621 -0.00631 -3.12985 D27 -0.00204 -0.00011 -0.00005 -0.00230 -0.00236 -0.00440 D28 0.02148 -0.00011 -0.00012 -0.00382 -0.00394 0.01754 D29 -3.14021 -0.00003 -0.00007 0.00009 0.00001 -3.14020 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.023961 0.001800 NO RMS Displacement 0.007983 0.001200 NO Predicted change in Energy=-5.688683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556359 0.171142 -0.516553 2 6 0 0.556498 -0.171198 0.517021 3 6 0 1.882930 0.453075 0.162642 4 6 0 2.995588 -0.224254 -0.144420 5 6 0 -2.995810 0.224308 0.143568 6 6 0 -1.882819 -0.453066 -0.162177 7 1 0 -0.663903 1.261822 -0.589031 8 1 0 0.225694 0.184192 1.503673 9 1 0 1.900769 1.544613 0.150706 10 1 0 3.923336 0.278112 -0.403059 11 1 0 -3.923588 -0.278021 0.402175 12 1 0 -1.900402 -1.544597 -0.149136 13 1 0 -3.022276 1.312027 0.141514 14 1 0 3.021810 -1.311981 -0.143422 15 1 0 -0.225556 -0.184305 -1.503192 16 1 0 0.664072 -1.261880 0.589423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556895 0.000000 3 C 2.547730 1.508219 0.000000 4 C 3.593209 2.527742 1.338308 0.000000 5 C 2.527748 3.593714 4.884138 6.015064 0.000000 6 C 1.508215 2.547749 3.886832 4.883802 1.338307 7 H 1.098363 2.183180 2.775868 3.974666 2.655358 8 H 2.166355 1.099643 2.148742 3.248900 3.497082 9 H 2.892945 2.210262 1.091748 2.101099 5.071463 10 H 4.482409 3.519095 2.124591 1.086270 6.940913 11 H 3.519096 4.482830 5.857263 6.940940 1.086270 12 H 2.210251 2.892464 4.289697 5.070902 2.101100 13 H 2.795607 3.892118 4.979889 6.217443 1.088043 14 H 3.891295 2.795593 2.122769 1.088044 6.217259 15 H 1.099649 2.166343 2.761697 3.496230 3.248552 16 H 2.183160 1.098363 2.146818 2.655402 3.975208 6 7 8 9 10 6 C 0.000000 7 H 2.146811 0.000000 8 H 2.761699 2.516363 0.000000 9 H 4.290006 2.684161 2.546987 0.000000 10 H 5.856968 4.695213 4.161371 2.449787 0.000000 11 H 2.124587 3.738870 4.317809 6.108057 7.907711 12 H 1.091751 3.098132 3.200121 4.907344 6.107591 13 H 2.122768 2.469441 3.698216 4.928544 7.043228 14 H 4.979305 4.517467 3.573475 3.082754 1.846228 15 H 2.148738 1.766103 3.062785 3.200904 4.317108 16 H 2.775920 3.085667 1.766113 3.098111 3.738903 11 12 13 14 15 11 H 0.000000 12 H 2.449784 0.000000 13 H 1.846228 3.082756 0.000000 14 H 7.043103 4.927709 6.595270 0.000000 15 H 4.161087 2.547346 3.572913 3.696758 0.000000 16 H 4.695707 2.683640 4.518272 2.469514 2.516275 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 -0.556626 0.180024 -0.513242 2 6 0 0.556759 -0.180090 0.513703 3 6 0 1.881875 0.453981 0.172022 4 6 0 2.996110 -0.214702 -0.147997 5 6 0 -2.996338 0.214772 0.147140 6 6 0 -1.881769 -0.453981 -0.171562 7 1 0 -0.666587 1.271676 -0.564293 8 1 0 0.224941 0.155097 1.507062 9 1 0 1.897281 1.545579 0.181551 10 1 0 3.922794 0.294716 -0.396461 11 1 0 -3.923051 -0.294609 0.395572 12 1 0 -1.896920 -1.545595 -0.179987 13 1 0 -3.025230 1.302259 0.166463 14 1 0 3.024760 -1.302178 -0.168375 15 1 0 -0.224808 -0.155219 -1.506588 16 1 0 0.666750 -1.271743 0.564677 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9187676 1.3341081 1.3155203 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0867415101 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559671637 A.U. after 10 cycles Convg = 0.5990D-08 -V/T = 2.0061 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 -0.000292731 -0.000568489 0.000921501 2 6 0.000292816 0.000571128 -0.000921537 3 6 -0.000315603 -0.000347790 0.000220969 4 6 0.000275765 0.000073154 0.000138005 5 6 -0.000274439 -0.000073119 -0.000132009 6 6 0.000315771 0.000345849 -0.000221000 7 1 0.000014542 -0.000015409 -0.000077561 8 1 -0.000006890 -0.000193645 0.000221932 9 1 0.000102475 -0.000113967 -0.000189769 10 1 -0.000177948 -0.000022276 0.000062048 11 1 0.000177936 0.000022389 -0.000061976 12 1 -0.000104054 0.000114620 0.000185055 13 1 0.000095232 -0.000145983 0.000030465 14 1 -0.000095732 0.000146175 -0.000031986 15 1 0.000007767 0.000192142 -0.000220209 16 1 -0.000014909 0.000015221 0.000076072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921537 RMS 0.000277370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000349640 RMS 0.000134009 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.15D-05 DEPred=-5.69D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 5.37D-02 DXNew= 6.0298D-01 1.6117D-01 Trust test= 1.26D+00 RLast= 5.37D-02 DXMaxT set to 3.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00508 0.00657 0.01716 0.01719 Eigenvalues --- 0.03163 0.03197 0.03197 0.03221 0.04068 Eigenvalues --- 0.04087 0.05119 0.05418 0.09253 0.09279 Eigenvalues --- 0.12809 0.12918 0.15427 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21776 0.21950 Eigenvalues --- 0.22000 0.22729 0.27433 0.31402 0.31528 Eigenvalues --- 0.34866 0.35322 0.35416 0.35483 0.36364 Eigenvalues --- 0.36366 0.36646 0.36659 0.36807 0.36820 Eigenvalues --- 0.62890 0.69855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.35965443D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32951 -0.32951 Iteration 1 RMS(Cart)= 0.01050372 RMS(Int)= 0.00003964 Iteration 2 RMS(Cart)= 0.00005473 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94211 -0.00028 -0.00166 -0.00053 -0.00219 2.93992 R2 2.85011 -0.00034 -0.00197 -0.00048 -0.00245 2.84767 R3 2.07560 -0.00001 0.00054 -0.00014 0.00040 2.07601 R4 2.07804 0.00014 0.00059 0.00042 0.00101 2.07905 R5 2.85012 -0.00034 -0.00197 -0.00048 -0.00245 2.84767 R6 2.07802 0.00014 0.00059 0.00042 0.00102 2.07904 R7 2.07560 -0.00001 0.00054 -0.00014 0.00040 2.07601 R8 2.52904 -0.00014 -0.00123 0.00062 -0.00061 2.52842 R9 2.06311 -0.00011 0.00012 -0.00027 -0.00015 2.06296 R10 2.05275 -0.00018 -0.00022 -0.00037 -0.00059 2.05216 R11 2.05610 -0.00015 -0.00005 -0.00035 -0.00040 2.05571 R12 2.52903 -0.00013 -0.00123 0.00062 -0.00061 2.52842 R13 2.05275 -0.00018 -0.00022 -0.00037 -0.00059 2.05216 R14 2.05610 -0.00015 -0.00005 -0.00035 -0.00040 2.05571 R15 2.06311 -0.00011 0.00012 -0.00027 -0.00015 2.06296 A1 1.96239 0.00035 0.00022 0.00283 0.00304 1.96543 A2 1.90937 -0.00003 0.00001 0.00022 0.00023 1.90960 A3 1.88551 -0.00007 0.00031 -0.00017 0.00014 1.88565 A4 1.91810 -0.00013 0.00084 -0.00120 -0.00037 1.91774 A5 1.91943 -0.00007 -0.00031 0.00034 0.00003 1.91945 A6 1.86630 -0.00006 -0.00115 -0.00224 -0.00339 1.86291 A7 1.96236 0.00035 0.00022 0.00284 0.00305 1.96542 A8 1.88553 -0.00007 0.00031 -0.00018 0.00013 1.88566 A9 1.90934 -0.00003 0.00001 0.00023 0.00024 1.90958 A10 1.91944 -0.00007 -0.00031 0.00033 0.00002 1.91946 A11 1.91811 -0.00014 0.00083 -0.00120 -0.00037 1.91774 A12 1.86632 -0.00006 -0.00115 -0.00225 -0.00340 1.86292 A13 2.18414 0.00013 -0.00058 0.00113 0.00056 2.18470 A14 2.01615 0.00009 0.00190 -0.00001 0.00189 2.01804 A15 2.08279 -0.00022 -0.00131 -0.00113 -0.00243 2.08036 A16 2.13014 -0.00004 -0.00051 -0.00004 -0.00055 2.12959 A17 2.12444 -0.00006 -0.00065 -0.00023 -0.00088 2.12356 A18 2.02859 0.00010 0.00116 0.00028 0.00144 2.03003 A19 2.13014 -0.00004 -0.00051 -0.00004 -0.00055 2.12959 A20 2.12444 -0.00006 -0.00065 -0.00023 -0.00088 2.12356 A21 2.02859 0.00010 0.00116 0.00028 0.00144 2.03003 A22 2.18416 0.00013 -0.00058 0.00113 0.00055 2.18471 A23 2.01613 0.00009 0.00190 -0.00001 0.00189 2.01803 A24 2.08279 -0.00022 -0.00131 -0.00113 -0.00243 2.08036 D1 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D2 -1.02027 0.00009 -0.00007 0.00209 0.00203 -1.01824 D3 1.00540 -0.00004 -0.00125 -0.00056 -0.00181 1.00359 D4 -1.00529 0.00004 0.00119 0.00053 0.00172 -1.00356 D5 1.11600 0.00013 0.00116 0.00263 0.00379 1.11978 D6 -3.14152 0.00000 -0.00003 -0.00002 -0.00005 -3.14157 D7 1.02036 -0.00009 0.00001 -0.00211 -0.00211 1.01825 D8 -3.14154 0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D9 -1.11587 -0.00013 -0.00121 -0.00266 -0.00388 -1.11975 D10 2.02909 0.00009 0.00527 0.01406 0.01934 2.04842 D11 -1.09691 0.00009 0.00404 0.01437 0.01842 -1.07849 D12 -0.10223 -0.00001 0.00451 0.01270 0.01722 -0.08502 D13 3.05496 -0.00002 0.00328 0.01302 0.01630 3.07125 D14 -2.15228 0.00018 0.00560 0.01596 0.02156 -2.13072 D15 1.00491 0.00018 0.00437 0.01627 0.02064 1.02555 D16 -2.02787 -0.00009 -0.00543 -0.01448 -0.01990 -2.04777 D17 1.09804 -0.00009 -0.00417 -0.01480 -0.01897 1.07908 D18 2.15348 -0.00018 -0.00575 -0.01637 -0.02212 2.13136 D19 -1.00379 -0.00018 -0.00450 -0.01669 -0.02119 -1.02498 D20 0.10340 0.00001 -0.00467 -0.01310 -0.01777 0.08564 D21 -3.05387 0.00001 -0.00341 -0.01342 -0.01683 -3.07070 D22 3.12973 0.00001 0.00212 -0.00061 0.00151 3.13125 D23 -0.01771 0.00005 0.00130 0.00161 0.00291 -0.01479 D24 0.00438 0.00000 0.00079 -0.00028 0.00051 0.00488 D25 3.14012 0.00005 -0.00003 0.00194 0.00191 -3.14116 D26 -3.12985 -0.00001 -0.00208 0.00059 -0.00149 -3.13134 D27 -0.00440 0.00000 -0.00078 0.00027 -0.00051 -0.00491 D28 0.01754 -0.00005 -0.00130 -0.00155 -0.00284 0.01470 D29 -3.14020 -0.00004 0.00000 -0.00186 -0.00186 3.14113 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.030041 0.001800 NO RMS Displacement 0.010499 0.001200 NO Predicted change in Energy=-1.535621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559627 0.174549 -0.511140 2 6 0 0.559700 -0.174556 0.511385 3 6 0 1.884098 0.450629 0.156516 4 6 0 3.000427 -0.224711 -0.140001 5 6 0 -3.000549 0.224715 0.139535 6 6 0 -1.884033 -0.450621 -0.156284 7 1 0 -0.667222 1.265902 -0.576272 8 1 0 0.234586 0.171527 1.503819 9 1 0 1.900304 1.541962 0.134809 10 1 0 3.926915 0.279500 -0.398254 11 1 0 -3.927052 -0.279494 0.397736 12 1 0 -1.900095 -1.541947 -0.134022 13 1 0 -3.029736 1.312116 0.130218 14 1 0 3.029472 -1.312121 -0.131226 15 1 0 -0.234503 -0.171549 -1.503571 16 1 0 0.667297 -1.265911 0.576484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555739 0.000000 3 C 2.548289 1.506923 0.000000 4 C 3.601547 2.526652 1.337983 0.000000 5 C 2.526657 3.601814 4.889897 6.024271 0.000000 6 C 1.506921 2.548298 3.887017 4.889709 1.337982 7 H 1.098577 2.182488 2.776847 3.982953 2.653462 8 H 2.165836 1.100181 2.148025 3.241763 3.511438 9 H 2.887617 2.210309 1.091670 2.099268 5.074793 10 H 4.489189 3.517350 2.123713 1.085957 6.948523 11 H 3.517352 4.489418 5.861803 6.948535 1.085957 12 H 2.210302 2.887370 4.286594 5.074473 2.099269 13 H 2.794072 3.903785 4.988849 6.228782 1.087832 14 H 3.903352 2.794061 2.121783 1.087833 6.228670 15 H 1.100185 2.165829 2.762510 3.510972 3.241579 16 H 2.182474 1.098577 2.145573 2.653478 3.983213 6 7 8 9 10 6 C 0.000000 7 H 2.145570 0.000000 8 H 2.762527 2.517477 0.000000 9 H 4.286762 2.678439 2.554780 0.000000 10 H 5.861633 4.702210 4.154857 2.446450 0.000000 11 H 2.123712 3.736767 4.329674 6.111049 7.913967 12 H 1.091671 3.098319 3.189888 4.901613 6.110773 13 H 2.121783 2.466320 3.720688 4.935397 7.052700 14 H 4.988521 4.528776 3.561738 3.080842 1.846609 15 H 2.148025 1.764481 3.063028 3.190268 4.329269 16 H 2.776856 3.085428 1.764488 3.098312 3.736779 11 12 13 14 15 11 H 0.000000 12 H 2.446448 0.000000 13 H 1.846609 3.080842 0.000000 14 H 7.052613 4.934923 6.608251 0.000000 15 H 4.154701 2.554966 3.561440 3.719915 0.000000 16 H 4.702448 2.678156 4.529176 2.466346 2.517439 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 -0.560153 0.195326 -0.502978 2 6 0 0.560224 -0.195345 0.503231 3 6 0 1.882766 0.448810 0.176483 4 6 0 3.001071 -0.209474 -0.149482 5 6 0 -3.001195 0.209498 0.149026 6 6 0 -1.882704 -0.448814 -0.176242 7 1 0 -0.670963 1.288170 -0.519813 8 1 0 0.234118 0.105571 1.509961 9 1 0 1.895759 1.540080 0.203041 10 1 0 3.926063 0.308384 -0.385099 11 1 0 -3.926203 -0.308356 0.384590 12 1 0 -1.895553 -1.540100 -0.202246 13 1 0 -3.033584 1.296157 0.187784 14 1 0 3.033317 -1.296119 -0.188782 15 1 0 -0.234039 -0.105605 -1.509704 16 1 0 0.671035 -1.288189 0.520034 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0631292 1.3313602 1.3120248 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0846153211 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559693520 A.U. after 10 cycles Convg = 0.5259D-08 -V/T = 2.0060 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 0.000337373 0.000075980 -0.000082403 2 6 -0.000336865 -0.000074131 0.000082496 3 6 0.000001188 0.000222961 -0.000063799 4 6 0.000240601 -0.000200649 0.000019604 5 6 -0.000239988 0.000200780 -0.000017628 6 6 -0.000001456 -0.000224508 0.000062324 7 1 -0.000032534 -0.000049495 0.000060056 8 1 0.000049337 -0.000038410 -0.000010210 9 1 -0.000121580 -0.000008854 -0.000028892 10 1 0.000032945 -0.000026317 0.000028528 11 1 -0.000032697 0.000026361 -0.000027673 12 1 0.000120747 0.000009206 0.000027021 13 1 -0.000063950 -0.000004423 0.000029221 14 1 0.000063758 0.000004573 -0.000029897 15 1 -0.000049508 0.000037383 0.000011751 16 1 0.000032629 0.000049544 -0.000060499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337373 RMS 0.000114149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000390595 RMS 0.000088944 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 1 2 3 4 DE= -2.19D-05 DEPred=-1.54D-05 R= 1.43D+00 SS= 1.41D+00 RLast= 6.80D-02 DXNew= 6.0298D-01 2.0393D-01 Trust test= 1.43D+00 RLast= 6.80D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00293 0.00657 0.01713 0.01716 Eigenvalues --- 0.03149 0.03197 0.03197 0.03229 0.04043 Eigenvalues --- 0.04066 0.05409 0.05441 0.09254 0.09313 Eigenvalues --- 0.12832 0.12938 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17116 0.21946 0.22000 Eigenvalues --- 0.22028 0.22514 0.27306 0.31528 0.33616 Eigenvalues --- 0.35271 0.35322 0.35416 0.35970 0.36364 Eigenvalues --- 0.36516 0.36646 0.36786 0.36807 0.37796 Eigenvalues --- 0.62890 0.72186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.18007308D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50794 -0.60034 0.09239 Iteration 1 RMS(Cart)= 0.00904710 RMS(Int)= 0.00002730 Iteration 2 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93992 -0.00007 -0.00065 -0.00078 -0.00142 2.93850 R2 2.84767 0.00021 -0.00069 0.00041 -0.00028 2.84739 R3 2.07601 -0.00005 0.00005 0.00009 0.00015 2.07616 R4 2.07905 -0.00004 0.00035 -0.00001 0.00034 2.07939 R5 2.84767 0.00021 -0.00069 0.00041 -0.00028 2.84739 R6 2.07904 -0.00004 0.00035 0.00000 0.00035 2.07939 R7 2.07601 -0.00005 0.00005 0.00009 0.00015 2.07616 R8 2.52842 0.00039 0.00003 0.00036 0.00039 2.52881 R9 2.06296 -0.00001 -0.00011 0.00017 0.00006 2.06301 R10 2.05216 0.00001 -0.00024 0.00014 -0.00010 2.05206 R11 2.05571 0.00000 -0.00019 0.00014 -0.00005 2.05566 R12 2.52842 0.00039 0.00003 0.00036 0.00039 2.52881 R13 2.05216 0.00001 -0.00024 0.00014 -0.00010 2.05206 R14 2.05571 0.00000 -0.00019 0.00014 -0.00004 2.05566 R15 2.06296 -0.00001 -0.00011 0.00017 0.00006 2.06302 A1 1.96543 0.00002 0.00148 -0.00072 0.00076 1.96619 A2 1.90960 0.00003 0.00011 0.00030 0.00041 1.91001 A3 1.88565 0.00000 -0.00002 0.00033 0.00031 1.88596 A4 1.91774 -0.00004 -0.00042 0.00008 -0.00034 1.91739 A5 1.91945 -0.00001 0.00010 -0.00045 -0.00036 1.91910 A6 1.86291 0.00001 -0.00140 0.00055 -0.00086 1.86205 A7 1.96542 0.00002 0.00149 -0.00072 0.00077 1.96618 A8 1.88566 0.00000 -0.00002 0.00032 0.00030 1.88596 A9 1.90958 0.00003 0.00012 0.00030 0.00042 1.91000 A10 1.91946 -0.00001 0.00010 -0.00045 -0.00035 1.91910 A11 1.91774 -0.00004 -0.00042 0.00008 -0.00034 1.91739 A12 1.86292 0.00001 -0.00141 0.00054 -0.00087 1.86206 A13 2.18470 0.00008 0.00044 -0.00005 0.00039 2.18509 A14 2.01804 -0.00015 0.00043 -0.00057 -0.00015 2.01789 A15 2.08036 0.00007 -0.00087 0.00066 -0.00021 2.08015 A16 2.12959 0.00000 -0.00014 -0.00017 -0.00030 2.12929 A17 2.12356 0.00007 -0.00026 0.00049 0.00022 2.12378 A18 2.03003 -0.00007 0.00041 -0.00033 0.00008 2.03011 A19 2.12959 0.00000 -0.00014 -0.00017 -0.00030 2.12929 A20 2.12356 0.00007 -0.00027 0.00049 0.00022 2.12378 A21 2.03003 -0.00007 0.00041 -0.00033 0.00008 2.03011 A22 2.18471 0.00008 0.00044 -0.00006 0.00038 2.18509 A23 2.01803 -0.00015 0.00043 -0.00057 -0.00014 2.01789 A24 2.08036 0.00007 -0.00087 0.00066 -0.00021 2.08015 D1 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D2 -1.01824 0.00000 0.00105 -0.00081 0.00024 -1.01800 D3 1.00359 0.00002 -0.00057 0.00017 -0.00040 1.00320 D4 -1.00356 -0.00002 0.00054 -0.00018 0.00036 -1.00320 D5 1.11978 -0.00003 0.00160 -0.00098 0.00062 1.12040 D6 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D7 1.01825 0.00000 -0.00107 0.00081 -0.00026 1.01799 D8 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D9 -1.11975 0.00003 -0.00163 0.00098 -0.00065 -1.12040 D10 2.04842 0.00006 0.00834 0.00884 0.01718 2.06561 D11 -1.07849 0.00004 0.00822 0.00631 0.01453 -1.06396 D12 -0.08502 0.00005 0.00748 0.00890 0.01638 -0.06864 D13 3.07125 0.00002 0.00736 0.00637 0.01373 3.08498 D14 -2.13072 0.00007 0.00938 0.00846 0.01784 -2.11288 D15 1.02555 0.00004 0.00926 0.00593 0.01519 1.04074 D16 -2.04777 -0.00006 -0.00859 -0.00907 -0.01766 -2.06543 D17 1.07908 -0.00004 -0.00847 -0.00648 -0.01494 1.06413 D18 2.13136 -0.00007 -0.00962 -0.00869 -0.01831 2.11305 D19 -1.02498 -0.00005 -0.00950 -0.00609 -0.01559 -1.04057 D20 0.08564 -0.00005 -0.00772 -0.00912 -0.01684 0.06880 D21 -3.07070 -0.00002 -0.00759 -0.00653 -0.01412 -3.08482 D22 3.13125 0.00004 0.00017 0.00322 0.00339 3.13464 D23 -0.01479 0.00002 0.00111 0.00148 0.00259 -0.01220 D24 0.00488 0.00001 0.00004 0.00055 0.00058 0.00547 D25 -3.14116 0.00000 0.00098 -0.00119 -0.00022 -3.14137 D26 -3.13134 -0.00004 -0.00017 -0.00313 -0.00331 -3.13465 D27 -0.00491 -0.00001 -0.00004 -0.00053 -0.00057 -0.00547 D28 0.01470 -0.00002 -0.00108 -0.00144 -0.00252 0.01217 D29 3.14113 0.00000 -0.00095 0.00116 0.00022 3.14135 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.024616 0.001800 NO RMS Displacement 0.009043 0.001200 NO Predicted change in Energy=-4.725980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561893 0.177977 -0.507016 2 6 0 0.561911 -0.177972 0.507059 3 6 0 1.885099 0.448456 0.150501 4 6 0 3.004971 -0.225362 -0.136917 5 6 0 -3.005007 0.225355 0.136761 6 6 0 -1.885082 -0.448454 -0.150468 7 1 0 -0.669460 1.269809 -0.565134 8 1 0 0.242080 0.161517 1.503682 9 1 0 1.898220 1.539699 0.121782 10 1 0 3.930930 0.280371 -0.393862 11 1 0 -3.930965 -0.280385 0.393701 12 1 0 -1.898156 -1.539694 -0.121593 13 1 0 -3.037733 1.312551 0.120602 14 1 0 3.037653 -1.312562 -0.120894 15 1 0 -0.242058 -0.161512 -1.503639 16 1 0 0.669474 -1.269804 0.565168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554987 0.000000 3 C 2.548187 1.506775 0.000000 4 C 3.608625 2.526953 1.338190 0.000000 5 C 2.526955 3.608698 4.895212 6.033065 0.000000 6 C 1.506775 2.548191 3.887067 4.895158 1.338190 7 H 1.098655 2.182187 2.777143 3.990030 2.652984 8 H 2.165537 1.100365 2.147777 3.236480 3.523652 9 H 2.881290 2.210103 1.091700 2.099349 5.076353 10 H 4.495415 3.517389 2.123678 1.085904 6.956423 11 H 3.517390 4.495473 5.866597 6.956421 1.085904 12 H 2.210101 2.881219 4.282498 5.076254 2.099348 13 H 2.794806 3.915155 4.998182 6.240653 1.087809 14 H 3.915039 2.794802 2.122079 1.087809 6.240618 15 H 1.100366 2.165536 2.762795 3.523521 3.236428 16 H 2.182181 1.098655 2.145253 2.652984 3.990093 6 7 8 9 10 6 C 0.000000 7 H 2.145253 0.000000 8 H 2.762806 2.517779 0.000000 9 H 4.282551 2.671642 2.559654 0.000000 10 H 5.866551 4.708706 4.149990 2.446162 0.000000 11 H 2.123677 3.736292 4.340696 6.112777 7.921118 12 H 1.091701 3.098343 3.180605 4.894320 6.112693 13 H 2.122079 2.465923 3.740984 4.941176 7.063451 14 H 4.998087 4.539677 3.553503 3.081005 1.846589 15 H 2.147774 1.764127 3.063122 3.180708 4.340587 16 H 2.777140 3.085442 1.764130 3.098341 3.736292 11 12 13 14 15 11 H 0.000000 12 H 2.446161 0.000000 13 H 1.846589 3.081006 0.000000 14 H 7.063415 4.941032 6.622677 0.000000 15 H 4.149947 2.559707 3.553423 3.740776 0.000000 16 H 4.708757 2.671554 4.539777 2.465924 2.517769 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 -0.562564 0.208073 -0.494649 2 6 0 0.562583 -0.208072 0.494721 3 6 0 1.883436 0.444820 0.179363 4 6 0 3.005778 -0.205032 -0.150476 5 6 0 -3.005813 0.205033 0.150349 6 6 0 -1.883418 -0.444821 -0.179301 7 1 0 -0.674163 1.300979 -0.482604 8 1 0 0.241536 0.065582 1.511011 9 1 0 1.892527 1.535698 0.220733 10 1 0 3.929855 0.319557 -0.374252 11 1 0 -3.929889 -0.319562 0.374119 12 1 0 -1.892462 -1.535706 -0.220514 13 1 0 -3.042553 1.290897 0.203983 14 1 0 3.042475 -1.290891 -0.204247 15 1 0 -0.241513 -0.065581 -1.510939 16 1 0 0.674178 -1.300978 0.482668 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1753317 1.3287768 1.3087479 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0388165351 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559701902 A.U. after 10 cycles Convg = 0.5368D-08 -V/T = 2.0060 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 0.000314771 0.000212820 -0.000264079 2 6 -0.000315088 -0.000212515 0.000263136 3 6 0.000291624 0.000165940 -0.000042820 4 6 -0.000007117 -0.000068118 0.000073905 5 6 0.000007360 0.000068290 -0.000072263 6 6 -0.000291191 -0.000166250 0.000043588 7 1 -0.000026288 -0.000068431 0.000066520 8 1 0.000061014 0.000010610 -0.000068793 9 1 -0.000113118 -0.000014654 -0.000006094 10 1 0.000053994 -0.000019739 -0.000029584 11 1 -0.000054122 0.000019763 0.000029364 12 1 0.000112791 0.000014770 0.000005012 13 1 -0.000048050 0.000003120 0.000030483 14 1 0.000047895 -0.000003121 -0.000031210 15 1 -0.000060792 -0.000010814 0.000069277 16 1 0.000026317 0.000068331 -0.000066443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315088 RMS 0.000125357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000279740 RMS 0.000067114 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 1 2 3 4 5 DE= -8.38D-06 DEPred=-4.73D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 5.62D-02 DXNew= 6.0298D-01 1.6846D-01 Trust test= 1.77D+00 RLast= 5.62D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00209 0.00230 0.00657 0.01713 0.01759 Eigenvalues --- 0.03151 0.03197 0.03197 0.03300 0.04036 Eigenvalues --- 0.04058 0.05405 0.05640 0.09228 0.09323 Eigenvalues --- 0.12838 0.12978 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16930 0.21945 0.22000 Eigenvalues --- 0.22046 0.22868 0.27566 0.31528 0.33904 Eigenvalues --- 0.35322 0.35375 0.35416 0.36215 0.36364 Eigenvalues --- 0.36591 0.36646 0.36807 0.37146 0.37898 Eigenvalues --- 0.62890 0.68422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.93801510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43477 -0.44546 -0.07484 0.08554 Iteration 1 RMS(Cart)= 0.00410962 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93850 0.00010 -0.00016 0.00010 -0.00007 2.93843 R2 2.84739 0.00028 0.00042 0.00041 0.00083 2.84822 R3 2.07616 -0.00007 -0.00008 -0.00007 -0.00015 2.07601 R4 2.07939 -0.00008 -0.00002 -0.00011 -0.00013 2.07926 R5 2.84739 0.00028 0.00042 0.00041 0.00083 2.84822 R6 2.07939 -0.00008 -0.00001 -0.00011 -0.00013 2.07926 R7 2.07616 -0.00007 -0.00008 -0.00007 -0.00015 2.07601 R8 2.52881 0.00012 0.00050 -0.00038 0.00012 2.52893 R9 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 R10 2.05206 0.00005 0.00002 0.00009 0.00011 2.05218 R11 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R12 2.52881 0.00012 0.00050 -0.00038 0.00012 2.52893 R13 2.05206 0.00005 0.00002 0.00009 0.00011 2.05218 R14 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 R15 2.06302 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 A1 1.96619 -0.00001 0.00024 -0.00025 -0.00001 1.96618 A2 1.91001 0.00001 0.00017 0.00004 0.00021 1.91022 A3 1.88596 0.00002 0.00005 0.00029 0.00034 1.88630 A4 1.91739 -0.00002 -0.00036 0.00006 -0.00030 1.91710 A5 1.91910 -0.00003 -0.00007 -0.00052 -0.00060 1.91850 A6 1.86205 0.00003 -0.00004 0.00042 0.00038 1.86244 A7 1.96618 0.00000 0.00024 -0.00025 -0.00001 1.96618 A8 1.88596 0.00002 0.00005 0.00029 0.00034 1.88630 A9 1.91000 0.00001 0.00018 0.00004 0.00022 1.91022 A10 1.91910 -0.00003 -0.00007 -0.00053 -0.00060 1.91850 A11 1.91739 -0.00002 -0.00036 0.00007 -0.00030 1.91710 A12 1.86206 0.00003 -0.00004 0.00042 0.00038 1.86244 A13 2.18509 0.00003 0.00031 -0.00013 0.00019 2.18527 A14 2.01789 -0.00013 -0.00058 -0.00018 -0.00075 2.01714 A15 2.08015 0.00009 0.00027 0.00029 0.00057 2.08071 A16 2.12929 0.00002 0.00000 0.00006 0.00006 2.12935 A17 2.12378 0.00004 0.00028 0.00003 0.00031 2.12409 A18 2.03011 -0.00007 -0.00028 -0.00009 -0.00037 2.02974 A19 2.12929 0.00002 0.00000 0.00006 0.00006 2.12935 A20 2.12378 0.00004 0.00028 0.00003 0.00031 2.12409 A21 2.03011 -0.00007 -0.00028 -0.00009 -0.00037 2.02974 A22 2.18509 0.00003 0.00031 -0.00013 0.00018 2.18527 A23 2.01789 -0.00013 -0.00057 -0.00018 -0.00075 2.01714 A24 2.08015 0.00009 0.00027 0.00029 0.00057 2.08071 D1 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D2 -1.01800 -0.00003 0.00010 -0.00062 -0.00052 -1.01852 D3 1.00320 0.00002 0.00017 0.00006 0.00023 1.00343 D4 -1.00320 -0.00002 -0.00017 -0.00006 -0.00023 -1.00343 D5 1.12040 -0.00005 -0.00007 -0.00068 -0.00076 1.11964 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01799 0.00003 -0.00009 0.00062 0.00053 1.01852 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.12040 0.00005 0.00007 0.00068 0.00075 -1.11965 D10 2.06561 0.00001 0.00590 0.00147 0.00737 2.07298 D11 -1.06396 0.00002 0.00507 0.00250 0.00757 -1.05639 D12 -0.06864 0.00002 0.00577 0.00155 0.00731 -0.06132 D13 3.08498 0.00003 0.00494 0.00257 0.00752 3.09250 D14 -2.11288 0.00001 0.00607 0.00130 0.00738 -2.10551 D15 1.04074 0.00002 0.00525 0.00233 0.00758 1.04831 D16 -2.06543 -0.00001 -0.00606 -0.00151 -0.00756 -2.07299 D17 1.06413 -0.00002 -0.00521 -0.00255 -0.00776 1.05637 D18 2.11305 -0.00001 -0.00623 -0.00134 -0.00756 2.10549 D19 -1.04057 -0.00002 -0.00539 -0.00238 -0.00777 -1.04833 D20 0.06880 -0.00002 -0.00592 -0.00158 -0.00749 0.06130 D21 -3.08482 -0.00003 -0.00507 -0.00262 -0.00770 -3.09252 D22 3.13464 -0.00002 0.00091 -0.00118 -0.00027 3.13436 D23 -0.01220 0.00001 0.00076 0.00014 0.00089 -0.01131 D24 0.00547 -0.00001 0.00004 -0.00010 -0.00005 0.00541 D25 -3.14137 0.00002 -0.00011 0.00122 0.00111 -3.14026 D26 -3.13465 0.00002 -0.00088 0.00116 0.00028 -3.13437 D27 -0.00547 0.00001 -0.00004 0.00010 0.00006 -0.00541 D28 0.01217 -0.00001 -0.00073 -0.00013 -0.00086 0.01131 D29 3.14135 -0.00002 0.00011 -0.00119 -0.00108 3.14027 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.011077 0.001800 NO RMS Displacement 0.004109 0.001200 NO Predicted change in Energy=-1.179995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562706 0.179778 -0.505502 2 6 0 0.562703 -0.179779 0.505462 3 6 0 1.885896 0.447427 0.148440 4 6 0 3.007278 -0.225645 -0.135103 5 6 0 -3.007277 0.225644 0.135083 6 6 0 -1.885900 -0.447428 -0.148479 7 1 0 -0.670261 1.271717 -0.559993 8 1 0 0.245324 0.157058 1.503693 9 1 0 1.896689 1.538578 0.115921 10 1 0 3.932814 0.280620 -0.392780 11 1 0 -3.932814 -0.280622 0.392755 12 1 0 -1.896697 -1.538580 -0.115980 13 1 0 -3.041757 1.312739 0.116151 14 1 0 3.041761 -1.312740 -0.116157 15 1 0 -0.245328 -0.157058 -1.503734 16 1 0 0.670257 -1.271718 0.559954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554952 0.000000 3 C 2.548515 1.507214 0.000000 4 C 3.611973 2.527524 1.338253 0.000000 5 C 2.527525 3.611967 4.898215 6.037511 0.000000 6 C 1.507214 2.548515 3.887849 4.898220 1.338253 7 H 1.098576 2.182254 2.777637 3.993359 2.653120 8 H 2.165709 1.100297 2.147673 3.234270 3.529478 9 H 2.877695 2.209981 1.091690 2.099739 5.076716 10 H 4.498064 3.518019 2.123822 1.085964 6.960354 11 H 3.518020 4.498060 5.869168 6.960355 1.085964 12 H 2.209981 2.877704 4.280438 5.076725 2.099739 13 H 2.795665 3.920625 5.003156 6.246645 1.087807 14 H 3.920635 2.795665 2.122315 1.087807 6.246647 15 H 1.100297 2.165710 2.763548 3.529490 3.234276 16 H 2.182255 1.098576 2.145363 2.653120 3.993352 6 7 8 9 10 6 C 0.000000 7 H 2.145363 0.000000 8 H 2.763547 2.517848 0.000000 9 H 4.280433 2.667828 2.561546 0.000000 10 H 5.869171 4.711532 4.148429 2.446844 0.000000 11 H 2.123822 3.736541 4.345410 6.113038 7.924656 12 H 1.091689 3.098236 3.175970 4.890037 6.113044 13 H 2.122315 2.466343 3.750436 4.943607 7.068870 14 H 5.003164 4.544834 3.550250 3.081406 1.846427 15 H 2.147674 1.764260 3.063336 3.175957 4.345418 16 H 2.777637 3.085503 1.764260 3.098236 3.736541 11 12 13 14 15 11 H 0.000000 12 H 2.446844 0.000000 13 H 1.846426 3.081407 0.000000 14 H 7.068872 4.943619 6.629954 0.000000 15 H 4.148432 2.561539 3.550260 3.750456 0.000000 16 H 4.711527 2.667837 4.544824 2.466341 2.517850 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 -0.563509 0.213881 -0.491107 2 6 0 0.563507 -0.213881 0.491100 3 6 0 1.884091 0.443053 0.180955 4 6 0 3.008148 -0.202994 -0.150764 5 6 0 -3.008145 0.202993 0.150777 6 6 0 -1.884092 -0.443053 -0.180960 7 1 0 -0.675498 1.306441 -0.465833 8 1 0 0.244922 0.047969 1.511194 9 1 0 1.890454 1.533706 0.228101 10 1 0 3.931584 0.324464 -0.370704 11 1 0 -3.931582 -0.324465 0.370712 12 1 0 -1.890460 -1.533705 -0.228127 13 1 0 -3.047035 1.288425 0.211172 14 1 0 3.047041 -1.288427 -0.211145 15 1 0 -0.244924 -0.047968 -1.511201 16 1 0 0.675497 -1.306441 0.465827 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2190890 1.3273536 1.3070380 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9975339401 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=4914746. SCF Done: E(RB3LYP) = -234.559704234 A.U. after 8 cycles Convg = 0.6071D-08 -V/T = 2.0061 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 0.000100612 0.000074852 -0.000110244 2 6 -0.000100639 -0.000074809 0.000110435 3 6 0.000111385 0.000028997 -0.000066321 4 6 -0.000049884 0.000007421 -0.000001125 5 6 0.000049766 -0.000007434 0.000000632 6 6 -0.000111370 -0.000029051 0.000065809 7 1 -0.000007272 -0.000024186 0.000023280 8 1 0.000002744 0.000002379 -0.000023563 9 1 -0.000029905 -0.000007399 0.000025464 10 1 0.000019625 -0.000011282 0.000011254 11 1 -0.000019546 0.000011292 -0.000011028 12 1 0.000029952 0.000007398 -0.000025199 13 1 -0.000015012 0.000001979 -0.000004525 14 1 0.000015092 -0.000001972 0.000004714 15 1 -0.000002856 -0.000002419 0.000023635 16 1 0.000007308 0.000024235 -0.000023219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111385 RMS 0.000046673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077117 RMS 0.000019429 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 1 2 3 4 5 6 DE= -2.33D-06 DEPred=-1.18D-06 R= 1.98D+00 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 6.0298D-01 7.9090D-02 Trust test= 1.98D+00 RLast= 2.64D-02 DXMaxT set to 3.59D-01 ITU= 1 1 1 1 1 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743108 trying DSYEV. Eigenvalues --- 0.00213 0.00230 0.00657 0.01714 0.01791 Eigenvalues --- 0.03156 0.03197 0.03197 0.03385 0.04037 Eigenvalues --- 0.04065 0.05226 0.05404 0.09256 0.09324 Eigenvalues --- 0.12838 0.13018 0.14905 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16032 0.21909 0.21946 Eigenvalues --- 0.22000 0.23003 0.27587 0.29970 0.31528 Eigenvalues --- 0.35048 0.35322 0.35416 0.35499 0.36364 Eigenvalues --- 0.36450 0.36646 0.36722 0.36807 0.37817 Eigenvalues --- 0.62890 0.69372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.32569340D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07413 0.02284 -0.20712 0.11949 -0.00934 Iteration 1 RMS(Cart)= 0.00021417 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93843 0.00000 0.00005 0.00000 0.00005 2.93849 R2 2.84822 0.00008 0.00025 0.00009 0.00034 2.84856 R3 2.07601 -0.00003 -0.00003 -0.00007 -0.00010 2.07591 R4 2.07926 -0.00002 -0.00007 -0.00002 -0.00009 2.07917 R5 2.84822 0.00008 0.00025 0.00009 0.00034 2.84856 R6 2.07926 -0.00002 -0.00007 -0.00002 -0.00009 2.07917 R7 2.07601 -0.00003 -0.00003 -0.00007 -0.00010 2.07591 R8 2.52893 -0.00001 0.00008 -0.00012 -0.00004 2.52889 R9 2.06299 -0.00001 0.00002 -0.00005 -0.00003 2.06297 R10 2.05218 0.00001 0.00006 -0.00002 0.00004 2.05222 R11 2.05566 0.00000 0.00004 -0.00004 0.00000 2.05566 R12 2.52893 -0.00001 0.00008 -0.00012 -0.00004 2.52889 R13 2.05218 0.00001 0.00006 -0.00002 0.00004 2.05222 R14 2.05566 0.00000 0.00004 -0.00004 0.00000 2.05566 R15 2.06299 -0.00001 0.00002 -0.00005 -0.00003 2.06297 A1 1.96618 -0.00003 -0.00026 0.00002 -0.00024 1.96594 A2 1.91022 0.00001 0.00003 -0.00002 0.00001 1.91023 A3 1.88630 0.00000 0.00005 0.00000 0.00005 1.88635 A4 1.91710 0.00000 0.00001 -0.00011 -0.00010 1.91700 A5 1.91850 0.00001 -0.00009 0.00009 0.00000 1.91851 A6 1.86244 0.00001 0.00029 0.00001 0.00029 1.86273 A7 1.96618 -0.00003 -0.00026 0.00002 -0.00024 1.96594 A8 1.88630 0.00000 0.00005 0.00000 0.00005 1.88635 A9 1.91022 0.00001 0.00003 -0.00002 0.00001 1.91023 A10 1.91850 0.00001 -0.00009 0.00010 0.00001 1.91851 A11 1.91710 0.00000 0.00001 -0.00011 -0.00010 1.91700 A12 1.86244 0.00001 0.00029 0.00001 0.00029 1.86273 A13 2.18527 0.00000 -0.00003 0.00003 0.00000 2.18528 A14 2.01714 -0.00004 -0.00022 -0.00007 -0.00029 2.01684 A15 2.08071 0.00003 0.00025 0.00004 0.00029 2.08101 A16 2.12935 0.00001 0.00002 0.00009 0.00011 2.12946 A17 2.12409 0.00001 0.00012 -0.00006 0.00006 2.12415 A18 2.02974 -0.00002 -0.00015 -0.00003 -0.00017 2.02956 A19 2.12935 0.00001 0.00002 0.00009 0.00011 2.12946 A20 2.12409 0.00001 0.00012 -0.00006 0.00006 2.12415 A21 2.02974 -0.00002 -0.00015 -0.00003 -0.00017 2.02956 A22 2.18527 0.00000 -0.00003 0.00003 0.00000 2.18528 A23 2.01714 -0.00004 -0.00022 -0.00007 -0.00029 2.01684 A24 2.08071 0.00003 0.00025 0.00004 0.00029 2.08101 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01852 0.00000 -0.00024 0.00013 -0.00011 -1.01863 D3 1.00343 0.00001 0.00014 0.00013 0.00028 1.00370 D4 -1.00343 -0.00001 -0.00014 -0.00014 -0.00028 -1.00370 D5 1.11964 -0.00002 -0.00038 0.00000 -0.00038 1.11926 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01852 0.00000 0.00025 -0.00014 0.00011 1.01863 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11965 0.00002 0.00039 0.00000 0.00038 -1.11926 D10 2.07298 0.00000 0.00023 0.00010 0.00034 2.07331 D11 -1.05639 0.00000 0.00006 -0.00008 -0.00002 -1.05641 D12 -0.06132 0.00001 0.00036 0.00019 0.00055 -0.06077 D13 3.09250 0.00000 0.00019 0.00001 0.00019 3.09269 D14 -2.10551 0.00000 0.00006 0.00019 0.00025 -2.10526 D15 1.04831 -0.00001 -0.00012 0.00000 -0.00011 1.04820 D16 -2.07299 0.00000 -0.00023 -0.00010 -0.00033 -2.07333 D17 1.05637 0.00000 -0.00005 0.00009 0.00003 1.05640 D18 2.10549 0.00000 -0.00006 -0.00019 -0.00025 2.10524 D19 -1.04833 0.00001 0.00012 0.00000 0.00012 -1.04821 D20 0.06130 -0.00001 -0.00036 -0.00019 -0.00055 0.06075 D21 -3.09252 0.00000 -0.00018 0.00000 -0.00018 -3.09270 D22 3.13436 0.00001 0.00020 0.00018 0.00038 3.13475 D23 -0.01131 0.00000 0.00003 -0.00005 -0.00001 -0.01132 D24 0.00541 0.00000 0.00002 -0.00001 0.00001 0.00542 D25 -3.14026 -0.00001 -0.00015 -0.00024 -0.00039 -3.14065 D26 -3.13437 -0.00001 -0.00019 -0.00018 -0.00038 -3.13475 D27 -0.00541 0.00000 -0.00002 0.00001 -0.00001 -0.00542 D28 0.01131 0.00000 -0.00003 0.00005 0.00001 0.01133 D29 3.14027 0.00001 0.00015 0.00024 0.00038 3.14065 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-9.197043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.555 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5072 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5072 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3383 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,10) 1.086 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3383 -DE/DX = 0.0 ! ! R13 R(5,11) 1.086 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6537 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4476 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.0769 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8416 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.922 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.7097 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6537 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0769 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.4476 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.922 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.8416 -DE/DX = 0.0 ! ! A12 A(8,2,16) 106.7097 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.2069 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5734 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.2161 -DE/DX = 0.0 ! ! A16 A(3,4,10) 122.0028 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.7013 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2955 -DE/DX = 0.0 ! ! A19 A(6,5,11) 122.0028 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.7013 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2955 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.207 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5733 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.2161 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.357 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 57.4921 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -57.4921 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 64.1509 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.3569 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 180.0 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -64.151 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 118.7728 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -60.5266 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -3.5134 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 177.1872 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -120.6366 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 60.0639 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -118.7738 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 60.5254 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 120.6357 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -60.0652 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 3.5125 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -177.1884 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.5858 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -0.648 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.3102 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.9237 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.5862 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.3102 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.6481 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.9241 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562706 0.179778 -0.505502 2 6 0 0.562703 -0.179779 0.505462 3 6 0 1.885896 0.447427 0.148440 4 6 0 3.007278 -0.225645 -0.135103 5 6 0 -3.007277 0.225644 0.135083 6 6 0 -1.885900 -0.447428 -0.148479 7 1 0 -0.670261 1.271717 -0.559993 8 1 0 0.245324 0.157058 1.503693 9 1 0 1.896689 1.538578 0.115921 10 1 0 3.932814 0.280620 -0.392780 11 1 0 -3.932814 -0.280622 0.392755 12 1 0 -1.896697 -1.538580 -0.115980 13 1 0 -3.041757 1.312739 0.116151 14 1 0 3.041761 -1.312740 -0.116157 15 1 0 -0.245328 -0.157058 -1.503734 16 1 0 0.670257 -1.271718 0.559954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554952 0.000000 3 C 2.548515 1.507214 0.000000 4 C 3.611973 2.527524 1.338253 0.000000 5 C 2.527525 3.611967 4.898215 6.037511 0.000000 6 C 1.507214 2.548515 3.887849 4.898220 1.338253 7 H 1.098576 2.182254 2.777637 3.993359 2.653120 8 H 2.165709 1.100297 2.147673 3.234270 3.529478 9 H 2.877695 2.209981 1.091690 2.099739 5.076716 10 H 4.498064 3.518019 2.123822 1.085964 6.960354 11 H 3.518020 4.498060 5.869168 6.960355 1.085964 12 H 2.209981 2.877704 4.280438 5.076725 2.099739 13 H 2.795665 3.920625 5.003156 6.246645 1.087807 14 H 3.920635 2.795665 2.122315 1.087807 6.246647 15 H 1.100297 2.165710 2.763548 3.529490 3.234276 16 H 2.182255 1.098576 2.145363 2.653120 3.993352 6 7 8 9 10 6 C 0.000000 7 H 2.145363 0.000000 8 H 2.763547 2.517848 0.000000 9 H 4.280433 2.667828 2.561546 0.000000 10 H 5.869171 4.711532 4.148429 2.446844 0.000000 11 H 2.123822 3.736541 4.345410 6.113038 7.924656 12 H 1.091689 3.098236 3.175970 4.890037 6.113044 13 H 2.122315 2.466343 3.750436 4.943607 7.068870 14 H 5.003164 4.544834 3.550250 3.081406 1.846427 15 H 2.147674 1.764260 3.063336 3.175957 4.345418 16 H 2.777637 3.085503 1.764260 3.098236 3.736541 11 12 13 14 15 11 H 0.000000 12 H 2.446844 0.000000 13 H 1.846426 3.081407 0.000000 14 H 7.068872 4.943619 6.629954 0.000000 15 H 4.148432 2.561539 3.550260 3.750456 0.000000 16 H 4.711527 2.667837 4.544824 2.466341 2.517850 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 -0.563509 0.213881 -0.491107 2 6 0 0.563507 -0.213881 0.491100 3 6 0 1.884091 0.443053 0.180955 4 6 0 3.008148 -0.202994 -0.150764 5 6 0 -3.008145 0.202993 0.150777 6 6 0 -1.884092 -0.443053 -0.180960 7 1 0 -0.675498 1.306441 -0.465833 8 1 0 0.244922 0.047969 1.511194 9 1 0 1.890454 1.533706 0.228101 10 1 0 3.931584 0.324464 -0.370704 11 1 0 -3.931582 -0.324465 0.370712 12 1 0 -1.890460 -1.533705 -0.228127 13 1 0 -3.047035 1.288425 0.211172 14 1 0 3.047041 -1.288427 -0.211145 15 1 0 -0.244924 -0.047968 -1.511201 16 1 0 0.675497 -1.306441 0.465827 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2190890 1.3273536 1.3070380 ********************************************************************** 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 -- -10.18546 -10.18544 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81137 -0.77188 -0.71271 -0.63348 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47721 -0.46111 -0.44232 Alpha occ. eigenvalues -- -0.40362 -0.40282 -0.38155 -0.35142 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26066 -0.24745 Alpha virt. eigenvalues -- 0.01852 0.02598 0.10949 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14644 0.15077 0.15754 0.18696 0.18724 Alpha virt. eigenvalues -- 0.19158 0.20511 0.24130 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37802 0.51111 0.53619 0.54641 Alpha virt. eigenvalues -- 0.55112 0.56903 0.59163 0.62539 0.62968 Alpha virt. eigenvalues -- 0.66085 0.67255 0.70883 0.71130 0.71901 Alpha virt. eigenvalues -- 0.76221 0.79260 0.81432 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90300 0.90666 0.94140 0.95225 0.96389 Alpha virt. eigenvalues -- 0.96972 0.99070 1.00335 1.03511 1.14082 Alpha virt. eigenvalues -- 1.22045 1.23467 1.36523 1.37194 1.41496 Alpha virt. eigenvalues -- 1.61963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139054 0.303391 -0.043402 -0.001165 -0.038249 0.346908 2 C 0.303391 5.139055 0.346908 -0.038249 -0.001165 -0.043402 3 C -0.043402 0.346908 4.860359 0.648054 -0.000072 0.004858 4 C -0.001165 -0.038249 0.648054 4.999690 0.000000 -0.000072 5 C -0.038249 -0.001165 -0.000072 0.000000 4.999690 0.648054 6 C 0.346908 -0.043402 0.004858 -0.000072 0.648054 4.860359 7 H 0.374513 -0.041865 -0.001584 0.000086 -0.005182 -0.044670 8 H -0.046760 0.366597 -0.036529 0.000858 0.001684 0.000636 9 H -0.002136 -0.053844 0.370674 -0.045465 0.000001 0.000060 10 H -0.000107 0.004762 -0.026332 0.365962 0.000000 0.000002 11 H 0.004762 -0.000107 0.000002 0.000000 0.365962 -0.026332 12 H -0.053844 -0.002136 0.000060 0.000001 -0.045465 0.370674 13 H -0.011376 0.000190 -0.000004 0.000000 0.374877 -0.040192 14 H 0.000190 -0.011376 -0.040192 0.374877 0.000000 -0.000004 15 H 0.366597 -0.046760 0.000636 0.001684 0.000858 -0.036529 16 H -0.041865 0.374513 -0.044670 -0.005182 0.000086 -0.001584 7 8 9 10 11 12 1 C 0.374513 -0.046760 -0.002136 -0.000107 0.004762 -0.053844 2 C -0.041865 0.366597 -0.053844 0.004762 -0.000107 -0.002136 3 C -0.001584 -0.036529 0.370674 -0.026332 0.000002 0.000060 4 C 0.000086 0.000858 -0.045465 0.365962 0.000000 0.000001 5 C -0.005182 0.001684 0.000001 0.000000 0.365962 -0.045465 6 C -0.044670 0.000636 0.000060 0.000002 -0.026332 0.370674 7 H 0.608879 -0.004793 0.003889 0.000008 0.000114 0.005020 8 H -0.004793 0.606987 -0.002140 -0.000208 -0.000053 -0.000237 9 H 0.003889 -0.002140 0.608983 -0.007376 0.000000 0.000004 10 H 0.000008 -0.000208 -0.007376 0.581264 0.000000 0.000000 11 H 0.000114 -0.000053 0.000000 0.000000 0.581264 -0.007376 12 H 0.005020 -0.000237 0.000004 0.000000 -0.007376 0.608983 13 H 0.006153 0.000071 -0.000001 0.000000 -0.041573 0.005558 14 H 0.000016 0.000182 0.005558 -0.041573 0.000000 -0.000001 15 H -0.036574 0.006210 -0.000237 -0.000053 -0.000208 -0.002140 16 H 0.005279 -0.036574 0.005020 0.000114 0.000008 0.003889 13 14 15 16 1 C -0.011376 0.000190 0.366597 -0.041865 2 C 0.000190 -0.011376 -0.046760 0.374513 3 C -0.000004 -0.040192 0.000636 -0.044670 4 C 0.000000 0.374877 0.001684 -0.005182 5 C 0.374877 0.000000 0.000858 0.000086 6 C -0.040192 -0.000004 -0.036529 -0.001584 7 H 0.006153 0.000016 -0.036574 0.005279 8 H 0.000071 0.000182 0.006210 -0.036574 9 H -0.000001 0.005558 -0.000237 0.005020 10 H 0.000000 -0.041573 -0.000053 0.000114 11 H -0.041573 0.000000 -0.000208 0.000008 12 H 0.005558 -0.000001 -0.002140 0.003889 13 H 0.585067 0.000000 0.000182 0.000016 14 H 0.000000 0.585067 0.000071 0.006153 15 H 0.000182 0.000071 0.606988 -0.004793 16 H 0.000016 0.006153 -0.004793 0.608879 Mulliken atomic charges: 1 1 C -0.296511 2 C -0.296510 3 C -0.038766 4 C -0.301079 5 C -0.301078 6 C -0.038766 7 H 0.130710 8 H 0.144069 9 H 0.117007 10 H 0.123536 11 H 0.123536 12 H 0.117007 13 H 0.121033 14 H 0.121033 15 H 0.144069 16 H 0.130710 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021732 2 C -0.021731 3 C 0.078241 4 C -0.056510 5 C -0.056509 6 C 0.078241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.1679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5769 YY= -35.9992 ZZ= -40.7613 XY= 0.1847 XZ= -1.1444 YZ= 0.4136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1311 YY= 2.4466 ZZ= -2.3155 XY= 0.1847 XZ= -1.1444 YZ= 0.4136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5126 YYYY= -100.9601 ZZZZ= -84.2807 XXXY= 7.5765 XXXZ= -27.8977 YYYX= -1.1467 YYYZ= 1.0125 ZZZX= 0.2652 ZZZY= 0.8132 XXYY= -188.7633 XXZZ= -218.0686 YYZZ= -33.5364 XXYZ= 0.3854 YYXZ= -0.4922 ZZXY= 0.0234 N-N= 2.109975339401D+02 E-N=-9.647345761171D+02 KE= 2.331488989834D+02 1|1|UNPC-CHWS-LAP72|FOpt|RB3LYP|6-31G|C6H10|ECM10|27-Nov-2012|0||# opt b3lyp/6-31g geom=connectivity||anti hexadiene opt Ci 6-31G||0,1|C,-0. 5627061089,0.1797781435,-0.5055021689|C,0.5627025157,-0.1797790263,0.5 054622913|C,1.8858961232,0.4474267875,0.1484401542|C,3.0072782137,-0.2 25644985,-0.1351032692|C,-3.0072770292,0.2256436571,0.1350834276|C,-1. 885899542,-0.4474279191,-0.1484787671|H,-0.6702606721,1.2717172249,-0. 5599928431|H,0.2453242644,0.1570581567,1.5036932401|H,1.8966889062,1.5 38578461,0.1159205621|H,3.9328144237,0.2806195586,-0.3927799625|H,-3.9 328143731,-0.2806216694,0.3927546284|H,-1.8966972156,-1.5385801353,-0. 1159797416|H,-3.0417568437,1.3127388127,0.1161511082|H,3.0417608187,-1 .3127398037,-0.1161568521|H,-0.2453281397,-0.157058116,-1.5037335715|H ,0.6702566587,-1.2717181473,0.559953764||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-234.5597042|RMSD=6.071e-009|RMSF=4.667e-005|Dipole=-0.000001 9,-0.0000002,-0.0000037|Quadrupole=-0.0965695,1.8442644,-1.7476948,0.0 827456,-0.8581382,0.0501979|PG=C01 [X(C6H10)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 19:44:45 2012.