Entering Link 1 = C:\G09W\l1.exe PID= 4056. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 14-Mar-2013 ****************************************** %chk=F:\3rdyearcomplab\Module3\1_5hexadiene\6-31g\app C2h\app_C2h_631g.chk ----------------------------------- # 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; --------------- hexadiene app 0 --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0477 -2.08197 0. C 1.60529 -3.48982 0.00018 H 1.4249 -1.53193 -0.90244 H 1.42129 -1.55138 0.91549 H 1.22812 -4.03984 0.9026 H 1.22805 -4.04004 -0.9021 C -0.4923 -2.08197 0. C -1.20892 -3.19754 0.00014 H -0.94889 -1.08312 -0.00015 H -2.30719 -3.19754 0.00012 H -0.75233 -4.19639 0.00029 C 3.14529 -3.48979 0.00011 C 3.8619 -2.3742 -0.00008 H 3.60191 -4.48863 0.00021 H 4.96016 -2.37418 -0.00015 H 3.40528 -1.37536 -0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.0297 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4834 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1698 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.1406 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3463 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4842 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9973 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -179.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -179.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -121.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 58.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 121.3667 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -58.6321 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 1.047702 -2.081967 0.000000 2 6 0 1.605293 -3.489818 0.000178 3 1 0 1.424896 -1.531929 -0.902436 4 1 0 1.421295 -1.551382 0.915492 5 1 0 1.228118 -4.039842 0.902596 6 1 0 1.228054 -4.040043 -0.902097 7 6 0 -0.492298 -2.081967 0.000000 8 6 0 -1.208922 -3.197540 0.000141 9 1 0 -0.948893 -1.083116 -0.000148 10 1 0 -2.307189 -3.197540 0.000122 11 1 0 -0.752328 -4.196391 0.000293 12 6 0 3.145293 -3.489790 0.000112 13 6 0 3.861896 -2.374203 -0.000079 14 1 0 3.601906 -4.488632 0.000213 15 1 0 4.960162 -2.374183 -0.000146 16 1 0 3.405282 -1.375361 -0.000177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.096206 2.495980 0.000000 6 H 2.163416 1.122122 2.515826 3.087783 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.758221 8 C 2.517311 2.829352 3.244365 3.235080 2.731860 9 H 2.232508 3.509427 2.578842 2.583691 3.781078 10 H 3.535505 3.923383 4.185370 4.177239 3.744639 11 H 2.776850 2.461223 3.557328 3.543769 2.181931 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 2.829327 2.517311 2.731784 2.733466 3.244374 14 H 3.509415 2.232508 3.781037 3.770973 2.578871 15 H 3.923358 3.535505 3.744546 3.746862 4.185394 16 H 2.461195 2.776850 2.181861 2.192177 3.557318 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 2.731793 1.325916 0.000000 9 H 3.781008 1.098263 2.130353 0.000000 10 H 3.744562 2.130336 1.098267 2.513117 0.000000 11 H 2.181894 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.364011 4.749151 5.460308 13 C 3.244346 4.363990 5.137225 4.981023 6.223784 14 H 2.578870 4.749162 4.981062 5.683952 6.048497 15 H 4.185360 5.460285 6.223787 6.048453 7.313843 16 H 3.557291 3.961115 4.960970 4.363972 5.996054 11 12 13 14 15 11 H 0.000000 12 C 3.961153 0.000000 13 C 4.960990 1.325916 0.000000 14 H 4.364029 1.098263 2.130353 0.000000 15 H 5.996081 2.130336 1.098267 2.513117 0.000000 16 H 5.024334 2.130353 1.098263 3.119474 1.848052 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 0.297659 -0.696545 -0.000344 2 6 0 -0.297801 0.695712 -0.000166 3 1 0 -0.064522 -1.256583 -0.902780 4 1 0 -0.061449 -1.237039 0.915148 5 1 0 0.064361 1.255735 0.902252 6 1 0 0.064420 1.255937 -0.902441 7 6 0 1.837096 -0.654898 -0.000344 8 6 0 2.523288 0.479647 -0.000203 9 1 0 2.320536 -1.641036 -0.000492 10 1 0 3.621153 0.509348 -0.000222 11 1 0 2.039848 1.465785 -0.000051 12 6 0 -1.837237 0.654036 -0.000232 13 6 0 -2.523409 -0.480522 -0.000423 14 1 0 -2.320696 1.640165 -0.000131 15 1 0 -3.621273 -0.510243 -0.000490 16 1 0 -2.039951 -1.466650 -0.000521 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6800815 1.7734649 1.5517965 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 217.7017310260 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=4914440. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550142286 A.U. after 13 cycles Convg = 0.3569D-08 -V/T = 2.0065 ********************************************************************** 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 -- -10.18618 -10.18617 -10.18530 -10.18508 -10.17118 Alpha occ. eigenvalues -- -10.17110 -0.81554 -0.76789 -0.70360 -0.64242 Alpha occ. eigenvalues -- -0.56099 -0.52100 -0.48020 -0.45632 -0.45074 Alpha occ. eigenvalues -- -0.41267 -0.40983 -0.35877 -0.34436 -0.34318 Alpha occ. eigenvalues -- -0.31996 -0.26237 -0.25024 Alpha virt. eigenvalues -- 0.02333 0.03169 0.10508 0.10736 0.13749 Alpha virt. eigenvalues -- 0.13810 0.14820 0.15656 0.17880 0.19269 Alpha virt. eigenvalues -- 0.19460 0.21029 0.22608 0.30389 0.30971 Alpha virt. eigenvalues -- 0.37254 0.38884 0.50275 0.55724 0.55961 Alpha virt. eigenvalues -- 0.56014 0.60807 0.61951 0.64897 0.65717 Alpha virt. eigenvalues -- 0.65820 0.68392 0.69109 0.72871 0.73206 Alpha virt. eigenvalues -- 0.76960 0.79849 0.81143 0.85560 0.86900 Alpha virt. eigenvalues -- 0.89884 0.92080 0.93833 0.94488 0.95531 Alpha virt. eigenvalues -- 1.00734 1.04152 1.08146 1.11516 1.14061 Alpha virt. eigenvalues -- 1.16263 1.17769 1.25772 1.27340 1.39520 Alpha virt. eigenvalues -- 1.82650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132785 0.337836 0.368275 0.368423 -0.040417 -0.041011 2 C 0.337836 5.135268 -0.040847 -0.042201 0.367935 0.367781 3 H 0.368275 -0.040847 0.605611 -0.040071 0.005958 -0.007365 4 H 0.368423 -0.042201 -0.040071 0.607122 -0.007674 0.006100 5 H -0.040417 0.367935 0.005958 -0.007674 0.607797 -0.041849 6 H -0.041011 0.367781 -0.007365 0.006100 -0.041849 0.608069 7 C 0.331557 -0.051122 -0.035800 -0.036236 -0.002620 -0.002586 8 C -0.052649 -0.008026 0.000481 0.000357 0.000736 0.000711 9 H -0.046188 0.003813 -0.000970 -0.000936 0.000012 0.000015 10 H 0.005692 -0.000027 -0.000129 -0.000131 0.000023 0.000019 11 H -0.017321 0.008166 0.000274 0.000286 0.001879 0.001934 12 C -0.051349 0.331749 -0.002600 -0.002608 -0.035895 -0.035715 13 C -0.007950 -0.052663 0.000683 0.000792 0.000377 0.000391 14 H 0.003786 -0.046107 0.000015 0.000010 -0.000915 -0.000933 15 H -0.000033 0.005687 0.000026 0.000024 -0.000128 -0.000128 16 H 0.008233 -0.017285 0.001872 0.001823 0.000271 0.000275 7 8 9 10 11 12 1 C 0.331557 -0.052649 -0.046188 0.005692 -0.017321 -0.051349 2 C -0.051122 -0.008026 0.003813 -0.000027 0.008166 0.331749 3 H -0.035800 0.000481 -0.000970 -0.000129 0.000274 -0.002600 4 H -0.036236 0.000357 -0.000936 -0.000131 0.000286 -0.002608 5 H -0.002620 0.000736 0.000012 0.000023 0.001879 -0.035895 6 H -0.002586 0.000711 0.000015 0.000019 0.001934 -0.035715 7 C 4.891374 0.658424 0.365835 -0.028188 -0.039116 0.005789 8 C 0.658424 5.006961 -0.043715 0.361104 0.371490 0.000869 9 H 0.365835 -0.043715 0.604411 -0.006305 0.005120 -0.000146 10 H -0.028188 0.361104 -0.006305 0.590081 -0.041660 -0.000013 11 H -0.039116 0.371490 0.005120 -0.041660 0.582119 0.000049 12 C 0.005789 0.000869 -0.000146 -0.000013 0.000049 4.890265 13 C 0.000867 -0.000057 0.000010 0.000000 0.000002 0.658757 14 H -0.000146 0.000010 0.000002 0.000000 0.000020 0.365795 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.028241 16 H 0.000048 0.000002 0.000020 0.000000 0.000000 -0.039036 13 14 15 16 1 C -0.007950 0.003786 -0.000033 0.008233 2 C -0.052663 -0.046107 0.005687 -0.017285 3 H 0.000683 0.000015 0.000026 0.001872 4 H 0.000792 0.000010 0.000024 0.001823 5 H 0.000377 -0.000915 -0.000128 0.000271 6 H 0.000391 -0.000933 -0.000128 0.000275 7 C 0.000867 -0.000146 -0.000013 0.000048 8 C -0.000057 0.000010 0.000000 0.000002 9 H 0.000010 0.000002 0.000000 0.000020 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000020 0.000000 0.000000 12 C 0.658757 0.365795 -0.028241 -0.039036 13 C 5.006990 -0.043666 0.361156 0.371502 14 H -0.043666 0.604400 -0.006323 0.005120 15 H 0.361156 -0.006323 0.590063 -0.041618 16 H 0.371502 0.005120 -0.041618 0.581602 Mulliken atomic charges: 1 1 C -0.299671 2 C -0.299956 3 H 0.144587 4 H 0.144923 5 H 0.144511 6 H 0.144292 7 C -0.058068 8 C -0.296697 9 H 0.119021 10 H 0.119535 11 H 0.126757 12 C -0.057670 13 C -0.297192 14 H 0.118930 15 H 0.119528 16 H 0.127171 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010161 2 C -0.011153 7 C 0.060953 8 C -0.050405 12 C 0.061260 13 C -0.050493 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 788.3755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0031 Y= 0.0029 Z= 0.0043 Tot= 0.0061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5215 YY= -35.7483 ZZ= -40.9636 XY= -0.2432 XZ= 0.0017 YZ= 0.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1104 YY= 2.6628 ZZ= -2.5525 XY= -0.2432 XZ= 0.0017 YZ= 0.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0049 YYY= 0.0513 ZZZ= 0.0211 XYY= 0.0091 XXY= 0.0011 XXZ= -0.0020 XZZ= 0.0041 YZZ= -0.0315 YYZ= -0.0249 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.3322 YYYY= -177.1147 ZZZZ= -57.0643 XXXY= 1.2426 XXXZ= -0.0049 YYYX= -4.2462 YYYZ= 0.0669 ZZZX= -0.0117 ZZZY= -0.0073 XXYY= -163.1226 XXZZ= -170.4236 YYZZ= -39.8768 XXYZ= 0.0016 YYXZ= 0.0014 ZZXY= -0.1946 N-N= 2.177017310260D+02 E-N=-9.780872231910D+02 KE= 2.330297392961D+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 -0.017610611 0.010051557 0.001453188 2 6 0.017068954 -0.012567801 -0.000950232 3 1 -0.005744536 -0.003844216 0.013122610 4 1 -0.005779381 -0.002306791 -0.013385427 5 1 0.006123098 0.004478352 -0.012018903 6 1 0.006222074 0.004249992 0.011966734 7 6 0.023739449 0.016226314 -0.000224385 8 6 -0.021253167 -0.016825735 -0.000001702 9 1 -0.001308650 -0.007226158 0.000002992 10 1 0.007603744 0.001911550 0.000027852 11 1 -0.004854035 0.009015970 -0.000028784 12 6 -0.023984539 -0.016364735 0.000006099 13 6 0.021243836 0.016916636 0.000005377 14 1 0.001308121 0.007231452 0.000009239 15 1 -0.007610399 -0.001924331 0.000000139 16 1 0.004836040 -0.009022056 0.000015203 ------------------------------------------------------------------- Cartesian Forces: Max 0.023984539 RMS 0.010494286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023137188 RMS 0.008544966 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 --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.92578775D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14546887 RMS(Int)= 0.00384237 Iteration 2 RMS(Cart)= 0.00517265 RMS(Int)= 0.00068638 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00068636 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01581 0.00000 0.04813 0.04813 2.90965 R2 2.12055 -0.01437 0.00000 -0.04318 -0.04318 2.07736 R3 2.12055 -0.01393 0.00000 -0.04188 -0.04188 2.07867 R4 2.91018 -0.00393 0.00000 -0.01290 -0.01290 2.89728 R5 2.12049 -0.01392 0.00000 -0.04183 -0.04183 2.07867 R6 2.12050 -0.01380 0.00000 -0.04146 -0.04146 2.07904 R7 2.91018 -0.00421 0.00000 -0.01382 -0.01382 2.89636 R8 2.50562 0.01495 0.00000 0.02396 0.02396 2.52958 R9 2.07542 -0.00603 0.00000 -0.01683 -0.01683 2.05859 R10 2.07542 -0.00760 0.00000 -0.02124 -0.02124 2.05419 R11 2.07542 -0.01022 0.00000 -0.02855 -0.02855 2.04686 R12 2.50562 0.01499 0.00000 0.02403 0.02403 2.52964 R13 2.07542 -0.00603 0.00000 -0.01684 -0.01684 2.05857 R14 2.07542 -0.00761 0.00000 -0.02126 -0.02126 2.05417 R15 2.07542 -0.01022 0.00000 -0.02855 -0.02855 2.04687 A1 1.90927 -0.00439 0.00000 -0.00561 -0.00513 1.90413 A2 1.89327 -0.00292 0.00000 0.00764 0.00764 1.90091 A3 1.94790 0.02274 0.00000 0.10649 0.10570 2.05360 A4 1.88854 0.00071 0.00000 -0.03620 -0.03756 1.85098 A5 1.91361 -0.00829 0.00000 -0.03920 -0.04068 1.87293 A6 1.91020 -0.00840 0.00000 -0.03683 -0.03919 1.87101 A7 1.90927 -0.00450 0.00000 -0.00602 -0.00567 1.90360 A8 1.90922 -0.00425 0.00000 -0.00378 -0.00349 1.90573 A9 1.94788 0.02314 0.00000 0.10597 0.10551 2.05339 A10 1.86847 0.00186 0.00000 -0.02326 -0.02458 1.84389 A11 1.91365 -0.00853 0.00000 -0.03914 -0.04054 1.87310 A12 1.91363 -0.00863 0.00000 -0.03917 -0.04071 1.87292 A13 2.14180 0.02138 0.00000 0.08936 0.08936 2.23116 A14 1.99956 -0.00634 0.00000 -0.02043 -0.02043 1.97913 A15 2.14183 -0.01504 0.00000 -0.06893 -0.06893 2.07290 A16 2.14180 -0.00312 0.00000 -0.01739 -0.01739 2.12441 A17 2.14183 0.00225 0.00000 0.01255 0.01255 2.15439 A18 1.99956 0.00087 0.00000 0.00483 0.00483 2.00439 A19 2.14180 0.02126 0.00000 0.08885 0.08885 2.23065 A20 1.99956 -0.00628 0.00000 -0.02016 -0.02016 1.97939 A21 2.14183 -0.01498 0.00000 -0.06869 -0.06869 2.07314 A22 2.14180 -0.00312 0.00000 -0.01741 -0.01741 2.12439 A23 2.14183 0.00223 0.00000 0.01246 0.01246 2.15429 A24 1.99956 0.00089 0.00000 0.00495 0.00495 2.00451 D1 3.14158 -0.00019 0.00000 -0.00212 -0.00218 3.13941 D2 -1.10008 -0.00297 0.00000 -0.03578 -0.03674 -1.13682 D3 1.02073 -0.00156 0.00000 -0.01821 -0.01866 1.00207 D4 1.08507 0.00311 0.00000 0.04012 0.04127 1.12634 D5 3.12659 0.00033 0.00000 0.00646 0.00671 3.13330 D6 -1.03579 0.00174 0.00000 0.02403 0.02479 -1.01100 D7 -1.02078 0.00129 0.00000 0.01451 0.01471 -1.00607 D8 1.02074 -0.00148 0.00000 -0.01915 -0.01986 1.00088 D9 3.14155 -0.00007 0.00000 -0.00158 -0.00178 3.13977 D10 0.00000 0.00048 0.00000 0.00518 0.00514 0.00514 D11 -3.14157 0.00048 0.00000 0.00492 0.00487 -3.13670 D12 2.11830 0.00430 0.00000 0.04162 0.04039 2.15869 D13 -1.02327 0.00429 0.00000 0.04135 0.04012 -0.98315 D14 -2.09593 -0.00480 0.00000 -0.04786 -0.04658 -2.14251 D15 1.04569 -0.00481 0.00000 -0.04813 -0.04685 0.99884 D16 0.00000 -0.00007 0.00000 -0.00032 -0.00031 -0.00031 D17 -3.14157 -0.00008 0.00000 -0.00069 -0.00068 3.14093 D18 -2.11832 -0.00384 0.00000 -0.03594 -0.03482 -2.15314 D19 1.02330 -0.00385 0.00000 -0.03631 -0.03520 0.98810 D20 2.11825 0.00395 0.00000 0.03810 0.03697 2.15522 D21 -1.02332 0.00394 0.00000 0.03773 0.03660 -0.98672 D22 -3.14157 -0.00003 0.00000 -0.00063 -0.00063 3.14099 D23 0.00003 -0.00003 0.00000 -0.00062 -0.00062 -0.00059 D24 0.00000 -0.00002 0.00000 -0.00034 -0.00035 -0.00035 D25 -3.14159 -0.00002 0.00000 -0.00034 -0.00034 3.14126 D26 -3.14157 -0.00001 0.00000 -0.00019 -0.00019 3.14142 D27 0.00003 0.00001 0.00000 0.00005 0.00006 0.00008 D28 0.00000 0.00001 0.00000 0.00021 0.00020 0.00020 D29 -3.14159 0.00002 0.00000 0.00045 0.00045 -3.14114 Item Value Threshold Converged? Maximum Force 0.023137 0.000450 NO RMS Force 0.008545 0.000300 NO Maximum Displacement 0.502023 0.001800 NO RMS Displacement 0.145852 0.001200 NO Predicted change in Energy=-1.046088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960066 -2.110006 0.002194 2 6 0 1.693359 -3.463894 -0.000780 3 1 0 1.280503 -1.525474 -0.871928 4 1 0 1.276323 -1.535146 0.885081 5 1 0 1.374052 -4.047446 0.875275 6 1 0 1.373836 -4.046301 -0.877765 7 6 0 -0.572964 -2.130830 0.000012 8 6 0 -1.379633 -3.199062 0.001186 9 1 0 -1.019058 -1.137003 -0.002573 10 1 0 -2.461946 -3.097933 -0.000049 11 1 0 -1.017987 -4.220055 0.003418 12 6 0 3.225900 -3.442759 -0.001073 13 6 0 4.031819 -2.373918 0.000645 14 1 0 3.672465 -4.436369 -0.002576 15 1 0 5.114194 -2.474293 0.000391 16 1 0 3.669335 -1.353219 0.002606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539720 0.000000 3 H 1.099294 2.164906 0.000000 4 H 1.099987 2.163038 1.757041 0.000000 5 H 2.165024 1.099983 3.069497 2.514219 0.000000 6 H 2.166742 1.100180 2.522560 3.069696 1.753040 7 C 1.533173 2.629312 2.135901 2.134959 2.868863 8 C 2.580743 3.084383 3.261831 3.256376 3.011074 9 H 2.205378 3.573742 2.488909 2.493035 3.868885 10 H 3.561765 4.171389 4.151954 4.147338 4.047548 11 H 2.892231 2.814816 3.648294 3.640044 2.551818 12 C 2.628735 1.532687 2.866869 2.867944 2.136112 13 C 3.083070 2.580009 3.008486 3.013059 3.260276 14 H 3.573387 2.205124 3.866596 3.866073 2.490900 15 H 4.170070 3.561098 4.044550 4.048941 4.150770 16 H 2.812982 2.891270 2.549707 2.557023 3.645372 6 7 8 9 10 6 H 0.000000 7 C 2.868720 0.000000 8 C 3.011969 1.338594 0.000000 9 H 3.867288 1.089357 2.093350 0.000000 10 H 4.047593 2.122155 1.087028 2.434579 0.000000 11 H 2.554895 2.136098 1.083152 3.083058 1.828712 12 C 2.136117 4.019021 4.611976 4.830754 5.698289 13 C 3.260881 4.611196 5.474000 5.200128 6.534002 14 H 2.490343 4.831065 5.201407 5.735521 6.278727 15 H 4.151222 5.697520 6.534147 6.277351 7.601764 16 H 3.646514 4.312979 5.375799 4.693379 6.374688 11 12 13 14 15 11 H 0.000000 12 C 4.314485 0.000000 13 C 5.376688 1.338630 0.000000 14 H 4.695441 1.089350 2.093525 0.000000 15 H 6.375839 2.122164 1.087019 2.434816 0.000000 16 H 5.494519 2.136077 1.083155 3.083156 1.828778 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 0.381225 -0.668575 0.000970 2 6 0 -0.381914 0.668718 -0.000643 3 1 0 0.073673 -1.259270 -0.873637 4 1 0 0.077955 -1.251115 0.883380 5 1 0 -0.075470 1.258407 0.875896 6 1 0 -0.075546 1.258870 -0.877144 7 6 0 1.913416 -0.613755 -0.001439 8 6 0 2.696195 0.472103 0.000586 9 1 0 2.381441 -1.597441 -0.005008 10 1 0 3.780485 0.395004 -0.000915 11 1 0 2.311995 1.484822 0.003814 12 6 0 -1.913610 0.613600 -0.000708 13 6 0 -2.695626 -0.472853 0.000158 14 1 0 -2.382102 1.597062 -0.001227 15 1 0 -3.779960 -0.396508 0.000170 16 1 0 -2.310593 -1.485263 0.001123 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3593342 1.5795689 1.4107713 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 213.2924124930 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=4914440. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556287367 A.U. after 11 cycles Convg = 0.7069D-08 -V/T = 2.0064 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 -0.004063544 0.000119443 0.000499011 2 6 0.003497869 -0.001133751 -0.000122468 3 1 0.001447413 0.001434036 -0.000129550 4 1 0.001405421 0.001457217 -0.000227168 5 1 -0.001187838 -0.001016842 0.000199717 6 1 -0.001220698 -0.000824222 -0.000147360 7 6 0.010243341 -0.004695981 -0.000120479 8 6 -0.000770681 0.000600655 -0.000010365 9 1 -0.000405393 0.000861615 0.000028016 10 1 0.000637567 0.001501039 -0.000000184 11 1 0.002893314 -0.001578684 0.000003035 12 6 -0.010177651 0.004681942 0.000045534 13 6 0.000788842 -0.000628846 0.000011319 14 1 0.000425198 -0.000848899 -0.000016808 15 1 -0.000634272 -0.001495701 -0.000006080 16 1 -0.002878889 0.001566979 -0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.010243341 RMS 0.002608055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012552970 RMS 0.003391326 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.15D-03 DEPred=-1.05D-02 R= 5.87D-01 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9795D-01 Trust test= 5.87D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01433 0.01433 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03562 Eigenvalues --- 0.03577 0.05298 0.05405 0.10107 0.10143 Eigenvalues --- 0.13328 0.13338 0.15726 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16085 0.21326 0.22000 Eigenvalues --- 0.22013 0.24772 0.28518 0.28763 0.31004 Eigenvalues --- 0.31347 0.31348 0.31350 0.33230 0.33812 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.38660 Eigenvalues --- 0.60481 0.60812 RFO step: Lambda=-1.15066256D-03 EMin= 2.36823823D-03 Quartic linear search produced a step of -0.24577. Iteration 1 RMS(Cart)= 0.04709946 RMS(Int)= 0.00028708 Iteration 2 RMS(Cart)= 0.00037579 RMS(Int)= 0.00012409 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90965 -0.00565 -0.01183 -0.00042 -0.01225 2.89740 R2 2.07736 0.00129 0.01061 -0.00887 0.00174 2.07910 R3 2.07867 0.00098 0.01029 -0.00924 0.00105 2.07973 R4 2.89728 -0.01255 0.00317 -0.03658 -0.03341 2.86387 R5 2.07867 0.00104 0.01028 -0.00908 0.00120 2.07986 R6 2.07904 0.00091 0.01019 -0.00931 0.00089 2.07992 R7 2.89636 -0.01243 0.00340 -0.03651 -0.03312 2.86324 R8 2.52958 -0.00210 -0.00589 0.00440 -0.00149 2.52809 R9 2.05859 0.00096 0.00414 -0.00258 0.00156 2.06014 R10 2.05419 -0.00049 0.00522 -0.00703 -0.00181 2.05238 R11 2.04686 0.00245 0.00702 -0.00256 0.00446 2.05132 R12 2.52964 -0.00210 -0.00590 0.00441 -0.00149 2.52815 R13 2.05857 0.00095 0.00414 -0.00259 0.00155 2.06012 R14 2.05417 -0.00049 0.00522 -0.00703 -0.00180 2.05236 R15 2.04687 0.00243 0.00702 -0.00259 0.00443 2.05130 A1 1.90413 0.00287 0.00126 0.00424 0.00540 1.90953 A2 1.90091 0.00300 -0.00188 0.00839 0.00655 1.90747 A3 2.05360 -0.01097 -0.02598 -0.01220 -0.03798 2.01562 A4 1.85098 -0.00223 0.00923 -0.00855 0.00087 1.85185 A5 1.87293 0.00399 0.01000 0.00350 0.01376 1.88669 A6 1.87101 0.00399 0.00963 0.00448 0.01463 1.88564 A7 1.90360 0.00279 0.00139 0.00444 0.00578 1.90938 A8 1.90573 0.00262 0.00086 0.00342 0.00422 1.90995 A9 2.05339 -0.01066 -0.02593 -0.01161 -0.03745 2.01595 A10 1.84389 -0.00183 0.00604 -0.00208 0.00415 1.84803 A11 1.87310 0.00385 0.00996 0.00330 0.01353 1.88663 A12 1.87292 0.00396 0.01001 0.00325 0.01352 1.88644 A13 2.23116 -0.00400 -0.02196 0.00987 -0.01210 2.21907 A14 1.97913 0.00201 0.00502 0.00107 0.00609 1.98521 A15 2.07290 0.00199 0.01694 -0.01094 0.00601 2.07890 A16 2.12441 -0.00065 0.00427 -0.00729 -0.00302 2.12139 A17 2.15439 -0.00193 -0.00309 -0.00593 -0.00901 2.14537 A18 2.00439 0.00257 -0.00119 0.01322 0.01203 2.01642 A19 2.23065 -0.00393 -0.02184 0.00998 -0.01186 2.21879 A20 1.97939 0.00200 0.00496 0.00112 0.00608 1.98547 A21 2.07314 0.00193 0.01688 -0.01111 0.00578 2.07892 A22 2.12439 -0.00065 0.00428 -0.00730 -0.00302 2.12137 A23 2.15429 -0.00192 -0.00306 -0.00590 -0.00896 2.14533 A24 2.00451 0.00256 -0.00122 0.01320 0.01198 2.01649 D1 3.13941 -0.00007 0.00053 -0.00163 -0.00108 3.13833 D2 -1.13682 0.00069 0.00903 0.00018 0.00939 -1.12743 D3 1.00207 0.00030 0.00459 -0.00120 0.00348 1.00555 D4 1.12634 -0.00061 -0.01014 0.00167 -0.00871 1.11763 D5 3.13330 0.00015 -0.00165 0.00348 0.00176 3.13506 D6 -1.01100 -0.00024 -0.00609 0.00210 -0.00415 -1.01515 D7 -1.00607 -0.00042 -0.00362 -0.00241 -0.00604 -1.01211 D8 1.00088 0.00034 0.00488 -0.00059 0.00444 1.00532 D9 3.13977 -0.00005 0.00044 -0.00198 -0.00148 3.13829 D10 0.00514 0.00006 -0.00126 0.00054 -0.00072 0.00443 D11 -3.13670 0.00006 -0.00120 0.00026 -0.00094 -3.13763 D12 2.15869 -0.00066 -0.00993 0.00036 -0.00936 2.14933 D13 -0.98315 -0.00066 -0.00986 0.00007 -0.00958 -0.99273 D14 -2.14251 0.00056 0.01145 -0.00568 0.00556 -2.13695 D15 0.99884 0.00055 0.01152 -0.00597 0.00534 1.00417 D16 -0.00031 0.00005 0.00008 -0.00048 -0.00041 -0.00072 D17 3.14093 0.00005 0.00017 -0.00001 0.00015 3.14109 D18 -2.15314 0.00077 0.00856 -0.00084 0.00754 -2.14560 D19 0.98810 0.00077 0.00865 -0.00037 0.00811 0.99620 D20 2.15522 -0.00082 -0.00909 -0.00155 -0.01046 2.14476 D21 -0.98672 -0.00081 -0.00900 -0.00108 -0.00990 -0.99663 D22 3.14099 -0.00001 0.00015 -0.00019 -0.00003 3.14095 D23 -0.00059 -0.00001 0.00015 -0.00020 -0.00005 -0.00064 D24 -0.00035 0.00000 0.00008 0.00011 0.00020 -0.00015 D25 3.14126 0.00000 0.00008 0.00010 0.00019 3.14144 D26 3.14142 0.00001 0.00005 0.00032 0.00036 -3.14140 D27 0.00008 0.00000 -0.00001 0.00005 0.00004 0.00012 D28 0.00020 0.00000 -0.00005 -0.00018 -0.00023 -0.00003 D29 -3.14114 -0.00001 -0.00011 -0.00044 -0.00055 3.14149 Item Value Threshold Converged? Maximum Force 0.012553 0.000450 NO RMS Force 0.003391 0.000300 NO Maximum Displacement 0.158731 0.001800 NO RMS Displacement 0.047216 0.001200 NO Predicted change in Energy=-1.041571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985535 -2.100072 0.003540 2 6 0 1.667335 -3.473376 0.000650 3 1 0 1.320052 -1.523977 -0.872067 4 1 0 1.315402 -1.532261 0.886702 5 1 0 1.335170 -4.048282 0.878434 6 1 0 1.333868 -4.045902 -0.878236 7 6 0 -0.529761 -2.124304 0.000280 8 6 0 -1.320386 -3.203488 -0.000057 9 1 0 -0.984627 -1.133553 -0.001509 10 1 0 -2.402835 -3.114873 -0.001930 11 1 0 -0.933990 -4.217903 0.001498 12 6 0 3.182312 -3.449636 -0.000608 13 6 0 3.973009 -2.370462 -0.000237 14 1 0 3.637111 -4.440405 -0.002155 15 1 0 5.055445 -2.459154 -0.001417 16 1 0 3.586623 -1.356059 0.001175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533240 0.000000 3 H 1.100215 2.163884 0.000000 4 H 1.100544 2.162608 1.758795 0.000000 5 H 2.164072 1.100617 3.071904 2.516112 0.000000 6 H 2.164514 1.100649 2.521970 3.071440 1.756673 7 C 1.515493 2.578222 2.131475 2.130935 2.819719 8 C 2.556328 2.999886 3.248549 3.244491 2.921883 9 H 2.194476 3.536620 2.494363 2.497603 3.827715 10 H 3.537076 4.085929 4.141011 4.137585 3.952085 11 H 2.858284 2.705774 3.619537 3.613312 2.438622 12 C 2.578210 1.515163 2.817022 2.819397 2.131437 13 C 2.999688 2.555886 2.918014 2.924401 3.247359 14 H 3.536672 2.194349 3.825057 3.825925 2.495622 15 H 4.085722 3.536656 3.947879 3.954214 4.140037 16 H 2.705405 2.857743 2.434768 2.444105 3.617553 6 7 8 9 10 6 H 0.000000 7 C 2.817347 0.000000 8 C 2.919918 1.337807 0.000000 9 H 3.824375 1.090181 2.096990 0.000000 10 H 3.949389 2.118877 1.086072 2.436584 0.000000 11 H 2.438584 2.132266 1.085514 3.084767 1.836897 12 C 2.131317 3.941572 4.509421 4.767349 5.595170 13 C 3.247006 4.509494 5.358541 5.109609 6.419154 14 H 2.495612 4.767300 5.109476 5.682934 6.183687 15 H 4.139652 5.595234 6.419132 6.183825 7.487049 16 H 3.617116 4.187459 5.243256 4.576663 6.242358 11 12 13 14 15 11 H 0.000000 12 C 4.187383 0.000000 13 C 5.243251 1.337841 0.000000 14 H 4.576514 1.090169 2.097021 0.000000 15 H 6.242318 2.118887 1.086064 2.436602 0.000000 16 H 5.350335 2.132261 1.085500 3.084762 1.836917 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 0.355286 -0.679506 0.002170 2 6 0 -0.355516 0.679016 0.000632 3 1 0 0.032961 -1.261760 -0.873935 4 1 0 0.037664 -1.255011 0.884840 5 1 0 -0.035516 1.260030 0.878915 6 1 0 -0.034393 1.259308 -0.877758 7 6 0 1.869726 -0.623106 -0.001236 8 6 0 2.637261 0.472620 -0.000657 9 1 0 2.345523 -1.603975 -0.003997 10 1 0 3.721347 0.407007 -0.002733 11 1 0 2.229416 1.478600 0.001884 12 6 0 -1.869647 0.623119 -0.000479 13 6 0 -2.637256 -0.472598 -0.001024 14 1 0 -2.345378 1.604011 -0.001054 15 1 0 -3.721330 -0.406905 -0.002001 16 1 0 -2.229420 -1.478571 -0.000598 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1885813 1.6515376 1.4650943 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 215.4208019107 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=4914440. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557599915 A.U. after 10 cycles Convg = 0.4371D-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 -0.003456837 -0.001826480 0.000270793 2 6 0.003130531 0.001215593 -0.000085056 3 1 0.001097388 0.000862117 0.000357026 4 1 0.001093976 0.000944029 -0.000530912 5 1 -0.000981977 -0.000636857 -0.000337867 6 1 -0.000990223 -0.000596891 0.000330614 7 6 0.002907545 -0.000019933 -0.000032812 8 6 -0.001108061 -0.000396074 -0.000014273 9 1 -0.001353000 0.000039969 0.000015346 10 1 0.000121618 0.000603235 -0.000004548 11 1 0.000799834 -0.000030422 0.000003690 12 6 -0.002809737 0.000084304 0.000013626 13 6 0.001114856 0.000363874 0.000001358 14 1 0.001349456 -0.000044429 0.000004141 15 1 -0.000117465 -0.000599140 -0.000000159 16 1 -0.000797901 0.000037105 0.000009034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456837 RMS 0.001107007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001524515 RMS 0.000565434 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-03 DEPred=-1.04D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 8.89D-02 DXNew= 8.4853D-01 2.6674D-01 Trust test= 1.26D+00 RLast= 8.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01433 0.01434 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03768 Eigenvalues --- 0.03780 0.05344 0.05449 0.09588 0.09779 Eigenvalues --- 0.13117 0.13126 0.14857 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16155 0.21781 0.21976 Eigenvalues --- 0.22000 0.23857 0.28515 0.28911 0.31156 Eigenvalues --- 0.31347 0.31348 0.31350 0.33015 0.33792 Eigenvalues --- 0.33857 0.33875 0.33875 0.33875 0.34861 Eigenvalues --- 0.60481 0.60492 RFO step: Lambda=-1.50414062D-04 EMin= 2.36823027D-03 Quartic linear search produced a step of 0.09681. Iteration 1 RMS(Cart)= 0.00766415 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89740 0.00012 -0.00119 0.00192 0.00073 2.89813 R2 2.07910 0.00050 0.00017 0.00121 0.00137 2.08048 R3 2.07973 0.00039 0.00010 0.00088 0.00098 2.08071 R4 2.86387 -0.00137 -0.00323 -0.00273 -0.00596 2.85791 R5 2.07986 0.00036 0.00012 0.00076 0.00088 2.08074 R6 2.07992 0.00035 0.00009 0.00074 0.00083 2.08076 R7 2.86324 -0.00126 -0.00321 -0.00234 -0.00555 2.85770 R8 2.52809 -0.00004 -0.00014 0.00034 0.00020 2.52829 R9 2.06014 0.00060 0.00015 0.00168 0.00183 2.06197 R10 2.05238 -0.00007 -0.00018 -0.00031 -0.00048 2.05189 R11 2.05132 0.00031 0.00043 0.00036 0.00080 2.05212 R12 2.52815 -0.00005 -0.00014 0.00033 0.00018 2.52834 R13 2.06012 0.00060 0.00015 0.00169 0.00184 2.06196 R14 2.05236 -0.00007 -0.00017 -0.00030 -0.00047 2.05189 R15 2.05130 0.00032 0.00043 0.00038 0.00081 2.05211 A1 1.90953 0.00010 0.00052 -0.00161 -0.00109 1.90844 A2 1.90747 0.00022 0.00063 0.00021 0.00083 1.90830 A3 2.01562 -0.00091 -0.00368 0.00215 -0.00153 2.01408 A4 1.85185 -0.00088 0.00008 -0.01432 -0.01426 1.83758 A5 1.88669 0.00073 0.00133 0.00563 0.00695 1.89364 A6 1.88564 0.00073 0.00142 0.00650 0.00790 1.89354 A7 1.90938 0.00007 0.00056 -0.00160 -0.00104 1.90834 A8 1.90995 0.00002 0.00041 -0.00186 -0.00146 1.90849 A9 2.01595 -0.00084 -0.00363 0.00188 -0.00175 2.01420 A10 1.84803 -0.00067 0.00040 -0.01128 -0.01091 1.83712 A11 1.88663 0.00069 0.00131 0.00566 0.00696 1.89359 A12 1.88644 0.00074 0.00131 0.00607 0.00737 1.89381 A13 2.21907 -0.00056 -0.00117 -0.00108 -0.00225 2.21681 A14 1.98521 0.00152 0.00059 0.00933 0.00992 1.99513 A15 2.07890 -0.00097 0.00058 -0.00825 -0.00767 2.07124 A16 2.12139 -0.00034 -0.00029 -0.00217 -0.00246 2.11893 A17 2.14537 -0.00059 -0.00087 -0.00320 -0.00407 2.14130 A18 2.01642 0.00092 0.00117 0.00537 0.00653 2.02295 A19 2.21879 -0.00051 -0.00115 -0.00089 -0.00204 2.21675 A20 1.98547 0.00150 0.00059 0.00919 0.00978 1.99525 A21 2.07892 -0.00098 0.00056 -0.00829 -0.00774 2.07118 A22 2.12137 -0.00033 -0.00029 -0.00214 -0.00244 2.11893 A23 2.14533 -0.00058 -0.00087 -0.00319 -0.00405 2.14128 A24 2.01649 0.00092 0.00116 0.00533 0.00649 2.02298 D1 3.13833 -0.00003 -0.00010 0.00155 0.00144 3.13977 D2 -1.12743 -0.00079 0.00091 -0.01391 -0.01300 -1.14042 D3 1.00555 -0.00040 0.00034 -0.00601 -0.00567 0.99988 D4 1.11763 0.00084 -0.00084 0.01949 0.01864 1.13627 D5 3.13506 0.00008 0.00017 0.00403 0.00420 3.13926 D6 -1.01515 0.00047 -0.00040 0.01193 0.01153 -1.00362 D7 -1.01211 0.00036 -0.00058 0.00925 0.00866 -1.00345 D8 1.00532 -0.00040 0.00043 -0.00621 -0.00578 0.99954 D9 3.13829 -0.00001 -0.00014 0.00169 0.00155 3.13984 D10 0.00443 0.00004 -0.00007 -0.00116 -0.00122 0.00320 D11 -3.13763 0.00004 -0.00009 -0.00104 -0.00113 -3.13877 D12 2.14933 0.00011 -0.00091 0.00262 0.00170 2.15103 D13 -0.99273 0.00011 -0.00093 0.00273 0.00180 -0.99094 D14 -2.13695 -0.00018 0.00054 -0.00795 -0.00741 -2.14436 D15 1.00417 -0.00018 0.00052 -0.00784 -0.00731 0.99686 D16 -0.00072 0.00002 -0.00004 0.00308 0.00304 0.00232 D17 3.14109 0.00001 0.00001 0.00247 0.00249 -3.13961 D18 -2.14560 -0.00003 0.00073 -0.00055 0.00020 -2.14540 D19 0.99620 -0.00004 0.00078 -0.00115 -0.00036 0.99584 D20 2.14476 0.00004 -0.00101 0.00669 0.00566 2.15042 D21 -0.99663 0.00003 -0.00096 0.00608 0.00511 -0.99152 D22 3.14095 0.00000 0.00000 0.00020 0.00020 3.14115 D23 -0.00064 0.00000 0.00000 0.00014 0.00013 -0.00050 D24 -0.00015 0.00000 0.00002 0.00008 0.00010 -0.00005 D25 3.14144 0.00000 0.00002 0.00002 0.00003 3.14148 D26 -3.14140 0.00000 0.00004 -0.00034 -0.00030 3.14148 D27 0.00012 0.00000 0.00000 -0.00003 -0.00002 0.00010 D28 -0.00003 0.00000 -0.00002 0.00030 0.00027 0.00025 D29 3.14149 0.00001 -0.00005 0.00061 0.00056 -3.14114 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.023253 0.001800 NO RMS Displacement 0.007668 0.001200 NO Predicted change in Energy=-8.657606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986691 -2.099521 0.001928 2 6 0 1.665929 -3.474527 -0.000255 3 1 0 1.327859 -1.522820 -0.871624 4 1 0 1.326262 -1.526511 0.878678 5 1 0 1.326084 -4.050508 0.874463 6 1 0 1.324645 -4.048619 -0.875664 7 6 0 -0.525465 -2.123018 0.000558 8 6 0 -1.314208 -3.203710 0.001105 9 1 0 -0.990102 -1.135741 -0.000665 10 1 0 -2.396345 -3.114403 0.000410 11 1 0 -0.921708 -4.216230 0.002202 12 6 0 3.177977 -3.451199 -0.001276 13 6 0 3.966790 -2.370532 0.002005 14 1 0 3.642616 -4.438462 -0.004794 15 1 0 5.048920 -2.459891 0.000999 16 1 0 3.574318 -1.358013 0.005994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533627 0.000000 3 H 1.100942 2.163963 0.000000 4 H 1.101062 2.163947 1.750306 0.000000 5 H 2.163990 1.101081 3.072137 2.524000 0.000000 6 H 2.164108 1.101088 2.525804 3.072254 1.750128 7 C 1.512339 2.574643 2.134420 2.134433 2.811967 8 C 2.552130 2.992418 3.250779 3.248878 2.907054 9 H 2.199225 3.538986 2.506261 2.508283 3.824451 10 H 3.531985 4.078205 4.142858 4.141323 3.936590 11 H 2.849990 2.691839 3.616432 3.613331 2.416789 12 C 2.574642 1.512228 2.810532 2.812044 2.134384 13 C 2.992397 2.552013 2.906166 2.907459 3.249127 14 H 3.539015 2.199200 3.822363 3.824327 2.507971 15 H 4.078183 3.531872 3.935209 3.936967 4.141559 16 H 2.691777 2.849846 2.417427 2.417380 3.613630 6 7 8 9 10 6 H 0.000000 7 C 2.810446 0.000000 8 C 2.906225 1.337913 0.000000 9 H 3.822111 1.091148 2.093213 0.000000 10 H 3.935230 2.117318 1.085816 2.427472 0.000000 11 H 2.417612 2.130386 1.085935 3.081249 1.840809 12 C 2.134550 3.934406 4.498999 4.768043 5.584488 13 C 3.250724 4.499069 5.346319 5.108375 6.406468 14 H 2.506667 4.768040 5.108302 5.689469 6.182411 15 H 4.142803 5.584555 6.406455 6.182489 7.473979 16 H 3.616311 4.170549 5.225352 4.569833 6.223644 11 12 13 14 15 11 H 0.000000 12 C 4.170456 0.000000 13 C 5.225324 1.337938 0.000000 14 H 4.569736 1.091141 2.093196 0.000000 15 H 6.223595 2.117339 1.085814 2.427440 0.000000 16 H 5.327632 2.130392 1.085931 3.081225 1.840819 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 0.354341 -0.680086 0.000211 2 6 0 -0.354400 0.679949 -0.000033 3 1 0 0.025641 -1.262795 -0.874135 4 1 0 0.027263 -1.261511 0.876170 5 1 0 -0.027007 1.261906 0.875477 6 1 0 -0.025633 1.262489 -0.874650 7 6 0 1.865638 -0.623973 -0.001172 8 6 0 2.630886 0.473480 0.000859 9 1 0 2.351465 -1.600994 -0.003787 10 1 0 3.714697 0.407539 0.000007 11 1 0 2.216635 1.477295 0.003382 12 6 0 -1.865593 0.624010 -0.001041 13 6 0 -2.630911 -0.473426 0.000755 14 1 0 -2.351421 1.601024 -0.003168 15 1 0 -3.714717 -0.407429 -0.000093 16 1 0 -2.216687 -1.477247 0.003319 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1763954 1.6589783 1.4705081 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 215.6371062767 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=4914440. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557696555 A.U. after 9 cycles Convg = 0.5249D-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 -0.001103900 -0.000488103 0.000025550 2 6 0.001006140 0.000387743 0.000006352 3 1 0.000210775 0.000186713 -0.000152123 4 1 0.000193397 0.000180713 0.000098008 5 1 -0.000182439 -0.000157809 0.000112746 6 1 -0.000165956 -0.000120733 -0.000111626 7 6 0.000870493 0.000685060 0.000025761 8 6 -0.000390522 -0.000626705 -0.000013956 9 1 -0.000167789 -0.000115890 0.000009909 10 1 0.000033197 0.000113768 -0.000006699 11 1 -0.000002658 0.000073552 0.000006710 12 6 -0.000812353 -0.000649270 0.000012410 13 6 0.000378097 0.000605146 0.000007543 14 1 0.000162957 0.000109285 -0.000008864 15 1 -0.000032875 -0.000113016 0.000003553 16 1 0.000003435 -0.000070454 -0.000015275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103900 RMS 0.000365453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000563552 RMS 0.000150323 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= -9.66D-05 DEPred=-8.66D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 4.56D-02 DXNew= 8.4853D-01 1.3686D-01 Trust test= 1.12D+00 RLast= 4.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.01422 0.01422 Eigenvalues --- 0.03068 0.03069 0.03069 0.03069 0.03752 Eigenvalues --- 0.03759 0.04931 0.05345 0.09608 0.09783 Eigenvalues --- 0.13121 0.13131 0.13845 0.16000 0.16000 Eigenvalues --- 0.16000 0.16114 0.16120 0.21937 0.21998 Eigenvalues --- 0.22015 0.24738 0.28509 0.29069 0.30738 Eigenvalues --- 0.31345 0.31348 0.31350 0.33191 0.33769 Eigenvalues --- 0.33875 0.33875 0.33875 0.34034 0.35403 Eigenvalues --- 0.60481 0.61006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.18780276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14175 -0.14175 Iteration 1 RMS(Cart)= 0.00166023 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89813 0.00017 0.00010 0.00052 0.00062 2.89876 R2 2.08048 0.00028 0.00019 0.00080 0.00100 2.08148 R3 2.08071 0.00023 0.00014 0.00065 0.00079 2.08149 R4 2.85791 -0.00034 -0.00085 -0.00121 -0.00206 2.85585 R5 2.08074 0.00023 0.00012 0.00065 0.00077 2.08152 R6 2.08076 0.00020 0.00012 0.00056 0.00068 2.08143 R7 2.85770 -0.00030 -0.00079 -0.00109 -0.00187 2.85582 R8 2.52829 0.00056 0.00003 0.00109 0.00111 2.52940 R9 2.06197 -0.00003 0.00026 -0.00032 -0.00006 2.06191 R10 2.05189 -0.00002 -0.00007 -0.00010 -0.00017 2.05172 R11 2.05212 -0.00007 0.00011 -0.00033 -0.00022 2.05190 R12 2.52834 0.00054 0.00003 0.00105 0.00107 2.52941 R13 2.06196 -0.00003 0.00026 -0.00031 -0.00005 2.06191 R14 2.05189 -0.00002 -0.00007 -0.00011 -0.00017 2.05172 R15 2.05211 -0.00007 0.00012 -0.00033 -0.00021 2.05190 A1 1.90844 -0.00010 -0.00015 -0.00054 -0.00070 1.90775 A2 1.90830 -0.00009 0.00012 -0.00064 -0.00053 1.90777 A3 2.01408 0.00022 -0.00022 0.00143 0.00121 2.01529 A4 1.83758 -0.00004 -0.00202 -0.00021 -0.00224 1.83535 A5 1.89364 0.00000 0.00099 0.00004 0.00103 1.89467 A6 1.89354 -0.00001 0.00112 -0.00020 0.00092 1.89446 A7 1.90834 -0.00009 -0.00015 -0.00044 -0.00060 1.90775 A8 1.90849 -0.00011 -0.00021 -0.00066 -0.00087 1.90763 A9 2.01420 0.00021 -0.00025 0.00138 0.00113 2.01533 A10 1.83712 -0.00002 -0.00155 -0.00014 -0.00169 1.83543 A11 1.89359 -0.00001 0.00099 -0.00005 0.00093 1.89452 A12 1.89381 -0.00001 0.00104 -0.00021 0.00084 1.89464 A13 2.21681 0.00005 -0.00032 0.00054 0.00022 2.21704 A14 1.99513 0.00018 0.00141 0.00032 0.00172 1.99685 A15 2.07124 -0.00023 -0.00109 -0.00086 -0.00195 2.06929 A16 2.11893 -0.00015 -0.00035 -0.00084 -0.00119 2.11774 A17 2.14130 0.00005 -0.00058 0.00068 0.00010 2.14140 A18 2.02295 0.00010 0.00093 0.00016 0.00109 2.02404 A19 2.21675 0.00006 -0.00029 0.00057 0.00028 2.21703 A20 1.99525 0.00017 0.00139 0.00026 0.00164 1.99689 A21 2.07118 -0.00023 -0.00110 -0.00082 -0.00192 2.06927 A22 2.11893 -0.00015 -0.00035 -0.00085 -0.00119 2.11774 A23 2.14128 0.00005 -0.00057 0.00069 0.00012 2.14139 A24 2.02298 0.00010 0.00092 0.00015 0.00107 2.02405 D1 3.13977 0.00000 0.00020 0.00055 0.00075 3.14052 D2 -1.14042 -0.00014 -0.00184 -0.00022 -0.00206 -1.14249 D3 0.99988 -0.00008 -0.00080 -0.00002 -0.00082 0.99905 D4 1.13627 0.00015 0.00264 0.00145 0.00409 1.14036 D5 3.13926 0.00001 0.00060 0.00068 0.00127 3.14054 D6 -1.00362 0.00008 0.00163 0.00088 0.00251 -1.00111 D7 -1.00345 0.00008 0.00123 0.00120 0.00243 -1.00102 D8 0.99954 -0.00006 -0.00082 0.00043 -0.00039 0.99915 D9 3.13984 0.00000 0.00022 0.00063 0.00085 3.14069 D10 0.00320 0.00000 -0.00017 -0.00238 -0.00255 0.00065 D11 -3.13877 0.00000 -0.00016 -0.00208 -0.00224 -3.14100 D12 2.15103 0.00002 0.00024 -0.00205 -0.00181 2.14922 D13 -0.99094 0.00002 0.00025 -0.00175 -0.00149 -0.99243 D14 -2.14436 -0.00004 -0.00105 -0.00238 -0.00343 -2.14779 D15 0.99686 -0.00003 -0.00104 -0.00208 -0.00312 0.99374 D16 0.00232 0.00000 0.00043 -0.00219 -0.00176 0.00056 D17 -3.13961 0.00000 0.00035 -0.00177 -0.00141 -3.14103 D18 -2.14540 -0.00003 0.00003 -0.00254 -0.00251 -2.14792 D19 0.99584 -0.00002 -0.00005 -0.00211 -0.00217 0.99368 D20 2.15042 0.00001 0.00080 -0.00224 -0.00144 2.14898 D21 -0.99152 0.00001 0.00072 -0.00181 -0.00109 -0.99261 D22 3.14115 0.00001 0.00003 0.00036 0.00039 3.14154 D23 -0.00050 0.00001 0.00002 0.00037 0.00039 -0.00012 D24 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D25 3.14148 0.00000 0.00000 0.00005 0.00006 3.14154 D26 3.14148 0.00000 -0.00004 0.00010 0.00005 3.14153 D27 0.00010 -0.00001 0.00000 -0.00029 -0.00029 -0.00019 D28 0.00025 -0.00001 0.00004 -0.00035 -0.00031 -0.00006 D29 -3.14114 -0.00002 0.00008 -0.00073 -0.00065 3.14140 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.005841 0.001800 NO RMS Displacement 0.001660 0.001200 NO Predicted change in Energy=-4.030990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985813 -2.099822 0.002214 2 6 0 1.666724 -3.474368 0.000217 3 1 0 1.327848 -1.522728 -0.871405 4 1 0 1.326930 -1.525690 0.878153 5 1 0 1.325521 -4.051056 0.874455 6 1 0 1.324696 -4.048770 -0.875148 7 6 0 -0.525256 -2.123158 0.001571 8 6 0 -1.314691 -3.204073 0.000165 9 1 0 -0.991486 -1.136667 0.002426 10 1 0 -2.396600 -3.113141 -0.000135 11 1 0 -0.922658 -4.216649 -0.000796 12 6 0 3.177781 -3.451082 -0.000367 13 6 0 3.967247 -2.370184 0.001267 14 1 0 3.644013 -4.437570 -0.002352 15 1 0 5.049152 -2.461145 0.000708 16 1 0 3.575231 -1.357603 0.003091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533955 0.000000 3 H 1.101470 2.164130 0.000000 4 H 1.101479 2.164157 1.749560 0.000000 5 H 2.164144 1.101491 3.072536 2.525369 0.000000 6 H 2.164025 1.101447 2.526047 3.072459 1.749605 7 C 1.511250 2.574985 2.134619 2.134469 2.811422 8 C 2.551802 2.993642 3.251087 3.250538 2.907315 9 H 2.199404 3.539905 2.508373 2.508643 3.823953 10 H 3.530940 4.079349 4.142468 4.141988 3.936848 11 H 2.850127 2.693674 3.616621 3.615862 2.418221 12 C 2.575002 1.511237 2.810607 2.811509 2.134515 13 C 2.993667 2.551789 2.906228 2.907468 3.250616 14 H 3.539931 2.199418 3.823111 3.824030 2.508704 15 H 4.079373 3.530927 3.935647 3.936994 4.142063 16 H 2.693691 2.850105 2.417175 2.418438 3.615959 6 7 8 9 10 6 H 0.000000 7 C 2.810506 0.000000 8 C 2.906209 1.338502 0.000000 9 H 3.822981 1.091116 2.092519 0.000000 10 H 3.935619 2.117073 1.085724 2.425036 0.000000 11 H 2.417287 2.130877 1.085818 3.080752 1.841259 12 C 2.134572 3.933939 4.499258 4.768576 5.584616 13 C 3.250973 4.499290 5.347358 5.109853 6.407069 14 H 2.508420 4.768577 5.109821 5.690680 6.184103 15 H 4.142373 5.584646 6.407062 6.184138 7.474244 16 H 3.616433 4.171339 5.226930 4.572058 6.224523 11 12 13 14 15 11 H 0.000000 12 C 4.171294 0.000000 13 C 5.226911 1.338506 0.000000 14 H 4.572012 1.091116 2.092505 0.000000 15 H 6.224493 2.117075 1.085723 2.425011 0.000000 16 H 5.329649 2.130876 1.085818 3.080740 1.841265 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 0.355157 -0.679810 0.000373 2 6 0 -0.355156 0.679776 0.000345 3 1 0 0.025570 -1.262882 -0.874061 4 1 0 0.026507 -1.262392 0.875499 5 1 0 -0.026392 1.262423 0.875398 6 1 0 -0.025602 1.262646 -0.874207 7 6 0 1.865375 -0.623984 -0.000263 8 6 0 2.631382 0.473660 -0.000143 9 1 0 2.352711 -1.600220 -0.000821 10 1 0 3.714996 0.406015 -0.000591 11 1 0 2.217664 1.477571 0.000345 12 6 0 -1.865364 0.624001 -0.000246 13 6 0 -2.631401 -0.473626 -0.000138 14 1 0 -2.352702 1.600236 -0.000819 15 1 0 -3.715013 -0.405952 -0.000548 16 1 0 -2.217700 -1.477544 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1780854 1.6585605 1.4701891 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 215.6247535699 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=4914440. SCF Done: E(RB3LYP) = -234.557700731 A.U. after 8 cycles Convg = 0.4244D-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 -0.000062582 -0.000017805 0.000017178 2 6 0.000057723 0.000032354 0.000013274 3 1 0.000004812 -0.000000276 -0.000027993 4 1 0.000025272 0.000005292 0.000020730 5 1 -0.000018834 -0.000004058 0.000010833 6 1 -0.000010287 -0.000018872 -0.000032944 7 6 -0.000017197 0.000028190 -0.000005541 8 6 0.000054144 -0.000025717 -0.000005356 9 1 0.000002653 -0.000015545 0.000003184 10 1 -0.000024967 0.000010319 0.000000676 11 1 -0.000017698 -0.000000343 0.000002879 12 6 0.000027934 -0.000021127 -0.000002842 13 6 -0.000058807 0.000023160 -0.000008839 14 1 -0.000006128 0.000013722 0.000007571 15 1 0.000025429 -0.000009762 -0.000000896 16 1 0.000018532 0.000000469 0.000008086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062582 RMS 0.000023192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039451 RMS 0.000013278 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= -4.18D-06 DEPred=-4.03D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5940D-02 Trust test= 1.04D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00573 0.01419 0.01420 Eigenvalues --- 0.03067 0.03069 0.03069 0.03074 0.03742 Eigenvalues --- 0.03747 0.04927 0.05345 0.09505 0.09795 Eigenvalues --- 0.13140 0.13146 0.13925 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16179 0.21942 0.21999 Eigenvalues --- 0.22168 0.24362 0.28509 0.29055 0.30947 Eigenvalues --- 0.31346 0.31348 0.31379 0.33150 0.33819 Eigenvalues --- 0.33875 0.33875 0.33875 0.34020 0.35146 Eigenvalues --- 0.60480 0.60885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.72745726D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06129 -0.06952 0.00822 Iteration 1 RMS(Cart)= 0.00038383 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89876 0.00001 0.00003 -0.00001 0.00002 2.89877 R2 2.08148 0.00002 0.00005 0.00004 0.00009 2.08156 R3 2.08149 0.00003 0.00004 0.00006 0.00010 2.08159 R4 2.85585 0.00000 -0.00008 0.00004 -0.00003 2.85581 R5 2.08152 0.00002 0.00004 0.00002 0.00006 2.08158 R6 2.08143 0.00004 0.00003 0.00010 0.00014 2.08157 R7 2.85582 0.00001 -0.00007 0.00005 -0.00002 2.85581 R8 2.52940 0.00000 0.00007 -0.00006 0.00001 2.52941 R9 2.06191 -0.00001 -0.00002 -0.00002 -0.00004 2.06187 R10 2.05172 0.00003 -0.00001 0.00009 0.00008 2.05180 R11 2.05190 -0.00001 -0.00002 0.00000 -0.00002 2.05188 R12 2.52941 0.00000 0.00006 -0.00006 0.00000 2.52941 R13 2.06191 -0.00001 -0.00002 -0.00002 -0.00004 2.06187 R14 2.05172 0.00003 -0.00001 0.00009 0.00008 2.05180 R15 2.05190 -0.00001 -0.00002 0.00000 -0.00002 2.05188 A1 1.90775 -0.00001 -0.00003 -0.00011 -0.00014 1.90761 A2 1.90777 -0.00002 -0.00004 -0.00009 -0.00012 1.90765 A3 2.01529 0.00003 0.00009 0.00003 0.00012 2.01541 A4 1.83535 0.00001 -0.00002 0.00003 0.00001 1.83536 A5 1.89467 -0.00001 0.00001 -0.00003 -0.00002 1.89465 A6 1.89446 0.00000 -0.00001 0.00016 0.00015 1.89461 A7 1.90775 -0.00002 -0.00003 -0.00010 -0.00013 1.90761 A8 1.90763 0.00000 -0.00004 0.00003 -0.00002 1.90761 A9 2.01533 0.00002 0.00008 0.00000 0.00009 2.01541 A10 1.83543 0.00000 -0.00001 -0.00004 -0.00006 1.83537 A11 1.89452 0.00000 0.00000 0.00007 0.00007 1.89460 A12 1.89464 -0.00001 -0.00001 0.00004 0.00003 1.89467 A13 2.21704 0.00001 0.00003 0.00001 0.00004 2.21708 A14 1.99685 0.00000 0.00002 -0.00001 0.00001 1.99687 A15 2.06929 -0.00001 -0.00006 0.00000 -0.00006 2.06924 A16 2.11774 -0.00003 -0.00005 -0.00013 -0.00018 2.11756 A17 2.14140 0.00003 0.00004 0.00015 0.00019 2.14159 A18 2.02404 0.00000 0.00001 -0.00002 -0.00001 2.02403 A19 2.21703 0.00001 0.00003 0.00001 0.00005 2.21707 A20 1.99689 -0.00001 0.00002 -0.00004 -0.00001 1.99688 A21 2.06927 0.00000 -0.00005 0.00002 -0.00003 2.06924 A22 2.11774 -0.00003 -0.00005 -0.00013 -0.00018 2.11756 A23 2.14139 0.00003 0.00004 0.00016 0.00020 2.14159 A24 2.02405 -0.00001 0.00001 -0.00003 -0.00002 2.02403 D1 3.14052 0.00001 0.00003 0.00061 0.00064 3.14117 D2 -1.14249 0.00000 -0.00002 0.00052 0.00050 -1.14199 D3 0.99905 0.00000 0.00000 0.00059 0.00059 0.99964 D4 1.14036 0.00001 0.00010 0.00068 0.00078 1.14114 D5 3.14054 0.00001 0.00004 0.00059 0.00063 3.14117 D6 -1.00111 0.00001 0.00006 0.00066 0.00072 -1.00039 D7 -1.00102 0.00000 0.00008 0.00051 0.00059 -1.00043 D8 0.99915 0.00000 0.00002 0.00042 0.00044 0.99960 D9 3.14069 0.00000 0.00004 0.00049 0.00053 3.14122 D10 0.00065 0.00000 -0.00015 -0.00011 -0.00026 0.00040 D11 -3.14100 0.00000 -0.00013 -0.00018 -0.00031 -3.14131 D12 2.14922 0.00000 -0.00012 -0.00025 -0.00037 2.14885 D13 -0.99243 -0.00001 -0.00011 -0.00032 -0.00043 -0.99286 D14 -2.14779 0.00000 -0.00015 -0.00015 -0.00030 -2.14809 D15 0.99374 0.00000 -0.00013 -0.00022 -0.00035 0.99339 D16 0.00056 0.00000 -0.00013 0.00003 -0.00010 0.00046 D17 -3.14103 0.00000 -0.00011 -0.00014 -0.00025 -3.14128 D18 -2.14792 0.00000 -0.00016 0.00011 -0.00005 -2.14796 D19 0.99368 0.00000 -0.00013 -0.00007 -0.00020 0.99348 D20 2.14898 0.00000 -0.00013 0.00010 -0.00003 2.14895 D21 -0.99261 0.00000 -0.00011 -0.00008 -0.00018 -0.99279 D22 3.14154 0.00000 0.00002 -0.00007 -0.00005 3.14149 D23 -0.00012 0.00000 0.00002 0.00004 0.00006 -0.00006 D24 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D25 3.14154 0.00000 0.00000 0.00011 0.00012 -3.14153 D26 3.14153 0.00000 0.00001 -0.00006 -0.00005 3.14148 D27 -0.00019 0.00001 -0.00002 0.00018 0.00016 -0.00003 D28 -0.00006 0.00000 -0.00002 0.00012 0.00010 0.00004 D29 3.14140 0.00001 -0.00004 0.00036 0.00032 -3.14147 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-4.088048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.534 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1015 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1015 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5112 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1015 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1014 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5112 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3385 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0911 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0857 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0858 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3385 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3059 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3074 -DE/DX = 0.0 ! ! A3 A(2,1,7) 115.4677 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.1576 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.5566 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.5445 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.3057 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.299 -DE/DX = 0.0 ! ! A9 A(1,2,12) 115.4696 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.1623 -DE/DX = 0.0 ! ! A11 A(5,2,12) 108.5482 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.5551 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.0269 -DE/DX = 0.0 ! ! A14 A(1,7,9) 114.4113 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.5618 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.3378 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.6933 -DE/DX = 0.0 ! ! A18 A(10,8,11) 115.9689 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.0264 -DE/DX = 0.0 ! ! A20 A(2,12,14) 114.4134 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5602 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.3377 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.6928 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9695 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9386 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -65.4596 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.2414 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 65.3378 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 179.9396 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -57.3594 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.3544 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 57.2474 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 179.9484 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 0.0373 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -179.9661 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 123.1415 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -56.862 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -123.0594 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.9372 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 0.0322 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -179.9677 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -123.0665 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 56.9336 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 123.1277 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -56.8722 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.9967 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.0068 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.0003 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0033 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.9966 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.0111 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0035 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985813 -2.099822 0.002214 2 6 0 1.666724 -3.474368 0.000217 3 1 0 1.327848 -1.522728 -0.871405 4 1 0 1.326930 -1.525690 0.878153 5 1 0 1.325521 -4.051056 0.874455 6 1 0 1.324696 -4.048770 -0.875148 7 6 0 -0.525256 -2.123158 0.001571 8 6 0 -1.314691 -3.204073 0.000165 9 1 0 -0.991486 -1.136667 0.002426 10 1 0 -2.396600 -3.113141 -0.000135 11 1 0 -0.922658 -4.216649 -0.000796 12 6 0 3.177781 -3.451082 -0.000367 13 6 0 3.967247 -2.370184 0.001267 14 1 0 3.644013 -4.437570 -0.002352 15 1 0 5.049152 -2.461145 0.000708 16 1 0 3.575231 -1.357603 0.003091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533955 0.000000 3 H 1.101470 2.164130 0.000000 4 H 1.101479 2.164157 1.749560 0.000000 5 H 2.164144 1.101491 3.072536 2.525369 0.000000 6 H 2.164025 1.101447 2.526047 3.072459 1.749605 7 C 1.511250 2.574985 2.134619 2.134469 2.811422 8 C 2.551802 2.993642 3.251087 3.250538 2.907315 9 H 2.199404 3.539905 2.508373 2.508643 3.823953 10 H 3.530940 4.079349 4.142468 4.141988 3.936848 11 H 2.850127 2.693674 3.616621 3.615862 2.418221 12 C 2.575002 1.511237 2.810607 2.811509 2.134515 13 C 2.993667 2.551789 2.906228 2.907468 3.250616 14 H 3.539931 2.199418 3.823111 3.824030 2.508704 15 H 4.079373 3.530927 3.935647 3.936994 4.142063 16 H 2.693691 2.850105 2.417175 2.418438 3.615959 6 7 8 9 10 6 H 0.000000 7 C 2.810506 0.000000 8 C 2.906209 1.338502 0.000000 9 H 3.822981 1.091116 2.092519 0.000000 10 H 3.935619 2.117073 1.085724 2.425036 0.000000 11 H 2.417287 2.130877 1.085818 3.080752 1.841259 12 C 2.134572 3.933939 4.499258 4.768576 5.584616 13 C 3.250973 4.499290 5.347358 5.109853 6.407069 14 H 2.508420 4.768577 5.109821 5.690680 6.184103 15 H 4.142373 5.584646 6.407062 6.184138 7.474244 16 H 3.616433 4.171339 5.226930 4.572058 6.224523 11 12 13 14 15 11 H 0.000000 12 C 4.171294 0.000000 13 C 5.226911 1.338506 0.000000 14 H 4.572012 1.091116 2.092505 0.000000 15 H 6.224493 2.117075 1.085723 2.425011 0.000000 16 H 5.329649 2.130876 1.085818 3.080740 1.841265 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 0.355157 -0.679810 0.000373 2 6 0 -0.355156 0.679776 0.000345 3 1 0 0.025570 -1.262882 -0.874061 4 1 0 0.026507 -1.262392 0.875499 5 1 0 -0.026392 1.262423 0.875398 6 1 0 -0.025602 1.262646 -0.874207 7 6 0 1.865375 -0.623984 -0.000263 8 6 0 2.631382 0.473660 -0.000143 9 1 0 2.352711 -1.600220 -0.000821 10 1 0 3.714996 0.406015 -0.000591 11 1 0 2.217664 1.477571 0.000345 12 6 0 -1.865364 0.624001 -0.000246 13 6 0 -2.631401 -0.473626 -0.000138 14 1 0 -2.352702 1.600236 -0.000819 15 1 0 -3.715013 -0.405952 -0.000548 16 1 0 -2.217700 -1.477544 0.000237 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1780854 1.6585605 1.4701891 ********************************************************************** 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 -- -10.18597 -10.18597 -10.18337 -10.18324 -10.17022 Alpha occ. eigenvalues -- -10.17021 -0.81355 -0.76889 -0.70773 -0.65174 Alpha occ. eigenvalues -- -0.56151 -0.52688 -0.48045 -0.45575 -0.45145 Alpha occ. eigenvalues -- -0.41615 -0.40690 -0.36456 -0.35463 -0.34637 Alpha occ. eigenvalues -- -0.32404 -0.25626 -0.24875 Alpha virt. eigenvalues -- 0.02485 0.02830 0.10415 0.11067 0.13335 Alpha virt. eigenvalues -- 0.14323 0.15373 0.16144 0.18359 0.19653 Alpha virt. eigenvalues -- 0.19827 0.21544 0.22141 0.30779 0.31121 Alpha virt. eigenvalues -- 0.36390 0.39555 0.50828 0.54891 0.55185 Alpha virt. eigenvalues -- 0.56021 0.57974 0.62698 0.64987 0.64999 Alpha virt. eigenvalues -- 0.65666 0.67918 0.68949 0.71041 0.72765 Alpha virt. eigenvalues -- 0.77583 0.79858 0.81566 0.86855 0.87966 Alpha virt. eigenvalues -- 0.91167 0.92313 0.93987 0.96002 0.96397 Alpha virt. eigenvalues -- 1.00600 1.04983 1.06637 1.09781 1.11587 Alpha virt. eigenvalues -- 1.16202 1.16334 1.25147 1.26479 1.40988 Alpha virt. eigenvalues -- 1.80775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110004 0.337696 0.370280 0.370272 -0.040598 -0.040659 2 C 0.337696 5.109983 -0.040645 -0.040598 0.370275 0.370285 3 H 0.370280 -0.040645 0.607884 -0.044766 0.005992 -0.007146 4 H 0.370272 -0.040598 -0.044766 0.607883 -0.007160 0.005993 5 H -0.040598 0.370275 0.005992 -0.007160 0.607874 -0.044760 6 H -0.040659 0.370285 -0.007146 0.005993 -0.044760 0.607879 7 C 0.337089 -0.042097 -0.039307 -0.039339 -0.001844 -0.001840 8 C -0.049724 -0.007075 0.000628 0.000613 0.001949 0.001949 9 H -0.048800 0.003980 -0.001297 -0.001285 0.000019 0.000020 10 H 0.005601 -0.000051 -0.000139 -0.000139 -0.000024 -0.000025 11 H -0.014215 0.006380 0.000179 0.000179 0.001706 0.001712 12 C -0.042095 0.337091 -0.001840 -0.001842 -0.039334 -0.039311 13 C -0.007075 -0.049724 0.001948 0.001949 0.000614 0.000626 14 H 0.003980 -0.048799 0.000020 0.000019 -0.001286 -0.001296 15 H -0.000051 0.005601 -0.000025 -0.000024 -0.000139 -0.000139 16 H 0.006380 -0.014215 0.001712 0.001705 0.000179 0.000179 7 8 9 10 11 12 1 C 0.337089 -0.049724 -0.048800 0.005601 -0.014215 -0.042095 2 C -0.042097 -0.007075 0.003980 -0.000051 0.006380 0.337091 3 H -0.039307 0.000628 -0.001297 -0.000139 0.000179 -0.001840 4 H -0.039339 0.000613 -0.001285 -0.000139 0.000179 -0.001842 5 H -0.001844 0.001949 0.000019 -0.000024 0.001706 -0.039334 6 H -0.001840 0.001949 0.000020 -0.000025 0.001712 -0.039311 7 C 4.876138 0.659207 0.368260 -0.026133 -0.038723 0.004688 8 C 0.659207 4.997088 -0.047332 0.365339 0.373098 0.000530 9 H 0.368260 -0.047332 0.614089 -0.008015 0.005598 -0.000140 10 H -0.026133 0.365339 -0.008015 0.585128 -0.042217 -0.000006 11 H -0.038723 0.373098 0.005598 -0.042217 0.584183 -0.000044 12 C 0.004688 0.000530 -0.000140 -0.000006 -0.000044 4.876134 13 C 0.000530 -0.000023 0.000006 0.000000 0.000003 0.659205 14 H -0.000140 0.000006 0.000002 0.000000 0.000013 0.368261 15 H -0.000006 0.000000 0.000000 0.000000 0.000000 -0.026133 16 H -0.000044 0.000003 0.000013 0.000000 0.000000 -0.038723 13 14 15 16 1 C -0.007075 0.003980 -0.000051 0.006380 2 C -0.049724 -0.048799 0.005601 -0.014215 3 H 0.001948 0.000020 -0.000025 0.001712 4 H 0.001949 0.000019 -0.000024 0.001705 5 H 0.000614 -0.001286 -0.000139 0.000179 6 H 0.000626 -0.001296 -0.000139 0.000179 7 C 0.000530 -0.000140 -0.000006 -0.000044 8 C -0.000023 0.000006 0.000000 0.000003 9 H 0.000006 0.000002 0.000000 0.000013 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000013 0.000000 0.000000 12 C 0.659205 0.368261 -0.026133 -0.038723 13 C 4.997090 -0.047334 0.365339 0.373098 14 H -0.047334 0.614089 -0.008015 0.005598 15 H 0.365339 -0.008015 0.585128 -0.042217 16 H 0.373098 0.005598 -0.042217 0.584185 Mulliken atomic charges: 1 1 C -0.298085 2 C -0.298087 3 H 0.146521 4 H 0.146541 5 H 0.146537 6 H 0.146530 7 C -0.056438 8 C -0.296255 9 H 0.114883 10 H 0.120682 11 H 0.122148 12 C -0.056439 13 C -0.296251 14 H 0.114883 15 H 0.120682 16 H 0.122146 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005023 2 C -0.005019 7 C 0.058445 8 C -0.053424 12 C 0.058444 13 C -0.053423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 824.7598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2188 YY= -35.6452 ZZ= -41.0283 XY= -0.4938 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0786 YY= 2.6522 ZZ= -2.7309 XY= -0.4938 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0003 ZZZ= 0.0043 XYY= 0.0001 XXY= 0.0003 XXZ= -0.0102 XZZ= 0.0000 YZZ= 0.0001 YYZ= -0.0007 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.7368 YYYY= -171.2063 ZZZZ= -56.1037 XXXY= -1.7035 XXXZ= -0.0006 YYYX= -2.9899 YYYZ= 0.0008 ZZZX= 0.0004 ZZZY= -0.0002 XXYY= -172.1737 XXZZ= -180.9903 YYZZ= -38.6600 XXYZ= 0.0004 YYXZ= 0.0008 ZZXY= -0.5455 N-N= 2.156247535699D+02 E-N=-9.739888981319D+02 KE= 2.331513676710D+02 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|6-31G|C6H10|HL1910|14-Mar-2013|0||# op t b3lyp/6-31g geom=connectivity||hexadiene app 0||0,1|C,0.9858129813,- 2.0998220722,0.0022143346|C,1.66672357,-3.4743678435,0.0002170162|H,1. 3278480287,-1.5227281039,-0.8714049315|H,1.3269302685,-1.525689837,0.8 781525824|H,1.3255205344,-4.0510558785,0.8744554507|H,1.3246962602,-4. 0487701565,-0.8751480565|C,-0.525256484,-2.1231575368,0.0015706445|C,- 1.3146911343,-3.2040732116,0.0001652159|H,-0.9914859864,-1.1366671231, 0.0024260502|H,-2.3966001657,-3.1131406056,-0.0001349786|H,-0.92265800 73,-4.2166485274,-0.000795923|C,3.1777814827,-3.4510823617,-0.00036723 63|C,3.9672467803,-2.3701842356,0.0012669368|H,3.6440134421,-4.4375697 712,-0.0023522991|H,5.0491524097,-2.4611452133,0.0007080828|H,3.575230 5398,-1.3576029822,0.0030906409||Version=EM64W-G09RevC.01|State=1-A|HF =-234.5577007|RMSD=4.244e-009|RMSF=2.319e-005|Dipole=-0.0000045,0.0000 113,0.0000915|Quadrupole=0.0435616,1.986774,-2.0303356,-0.3256263,-0.0 006599,0.0056279|PG=C01 [X(C6H10)]||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:35:27 2013.