Entering Link 1 = C:\G09W\l1.exe PID= 1940. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\gauche_uk.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88552 2.83473 2.3219 C -0.5922 4.26637 1.70118 C 0.1096 4.14 0.59462 C -0.0973 3.0481 -0.42734 C -1.25116 2.0814 -0.03574 C -1.53714 2.09836 1.44662 H -1.1152 2.80521 3.37005 H -0.41819 5.06738 2.39425 H 0.88374 4.85335 0.37337 H -0.33189 3.48558 -1.39235 H -2.14526 2.36686 -0.57933 H -2.32604 1.44897 1.78283 H -0.09598 3.50135 2.02627 H -1.36924 3.57131 1.96244 H -0.97627 1.0788 -0.34703 H 0.81732 2.4749 -0.53362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3164 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,13) 1.0748 estimate D2E/DX2 ! ! R4 R(1,14) 0.9517 estimate D2E/DX2 ! ! R5 R(2,3) 1.3164 estimate D2E/DX2 ! ! R6 R(2,8) 1.0734 estimate D2E/DX2 ! ! R7 R(2,13) 0.9681 estimate D2E/DX2 ! ! R8 R(2,14) 1.0748 estimate D2E/DX2 ! ! R9 R(3,4) 1.5098 estimate D2E/DX2 ! ! R10 R(3,9) 1.0757 estimate D2E/DX2 ! ! R11 R(4,5) 1.5554 estimate D2E/DX2 ! ! R12 R(4,10) 1.0852 estimate D2E/DX2 ! ! R13 R(4,16) 1.0846 estimate D2E/DX2 ! ! R14 R(5,6) 1.5098 estimate D2E/DX2 ! ! R15 R(5,11) 1.0846 estimate D2E/DX2 ! ! R16 R(5,15) 1.0852 estimate D2E/DX2 ! ! R17 R(6,12) 1.0757 estimate D2E/DX2 ! ! A1 A(6,1,7) 121.8665 estimate D2E/DX2 ! ! A2 A(6,1,13) 121.8491 estimate D2E/DX2 ! ! A3 A(6,1,14) 85.9983 estimate D2E/DX2 ! ! A4 A(7,1,13) 116.2841 estimate D2E/DX2 ! ! A5 A(7,1,14) 106.3404 estimate D2E/DX2 ! ! A6 A(13,1,14) 77.8448 estimate D2E/DX2 ! ! A7 A(3,2,8) 121.8665 estimate D2E/DX2 ! ! A8 A(3,2,13) 86.1676 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.8491 estimate D2E/DX2 ! ! A10 A(8,2,13) 106.8446 estimate D2E/DX2 ! ! A11 A(8,2,14) 116.2841 estimate D2E/DX2 ! ! A12 A(13,2,14) 77.1676 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.426 estimate D2E/DX2 ! ! A14 A(2,3,9) 119.5314 estimate D2E/DX2 ! ! A15 A(4,3,9) 116.0405 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.3793 estimate D2E/DX2 ! ! A17 A(3,4,10) 109.8762 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.4491 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.3049 estimate D2E/DX2 ! ! A20 A(5,4,16) 108.7708 estimate D2E/DX2 ! ! A21 A(10,4,16) 107.9511 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.3791 estimate D2E/DX2 ! ! A23 A(4,5,11) 108.7707 estimate D2E/DX2 ! ! A24 A(4,5,15) 108.3051 estimate D2E/DX2 ! ! A25 A(6,5,11) 109.4491 estimate D2E/DX2 ! ! A26 A(6,5,15) 109.8764 estimate D2E/DX2 ! ! A27 A(11,5,15) 107.9511 estimate D2E/DX2 ! ! A28 A(1,6,5) 124.4256 estimate D2E/DX2 ! ! A29 A(1,6,12) 119.5313 estimate D2E/DX2 ! ! A30 A(5,6,12) 116.0409 estimate D2E/DX2 ! ! A31 A(1,13,2) 101.8862 estimate D2E/DX2 ! ! A32 A(1,14,2) 102.9953 estimate D2E/DX2 ! ! D1 D(7,1,6,5) -179.1978 estimate D2E/DX2 ! ! D2 D(7,1,6,12) 0.245 estimate D2E/DX2 ! ! D3 D(13,1,6,5) 1.0027 estimate D2E/DX2 ! ! D4 D(13,1,6,12) -179.5544 estimate D2E/DX2 ! ! D5 D(14,1,6,5) 74.0283 estimate D2E/DX2 ! ! D6 D(14,1,6,12) -106.5289 estimate D2E/DX2 ! ! D7 D(6,1,13,2) 80.0483 estimate D2E/DX2 ! ! D8 D(7,1,13,2) -99.7617 estimate D2E/DX2 ! ! D9 D(14,1,13,2) 2.6306 estimate D2E/DX2 ! ! D10 D(6,1,14,2) -126.1709 estimate D2E/DX2 ! ! D11 D(7,1,14,2) 111.7561 estimate D2E/DX2 ! ! D12 D(13,1,14,2) -2.3794 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -179.1992 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 0.2448 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 73.3236 estimate D2E/DX2 ! ! D16 D(13,2,3,9) -107.2324 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 1.0016 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -179.5544 estimate D2E/DX2 ! ! D19 D(3,2,13,1) -126.2304 estimate D2E/DX2 ! ! D20 D(8,2,13,1) 111.5908 estimate D2E/DX2 ! ! D21 D(14,2,13,1) -2.3353 estimate D2E/DX2 ! ! D22 D(3,2,14,1) 79.8101 estimate D2E/DX2 ! ! D23 D(8,2,14,1) -99.9997 estimate D2E/DX2 ! ! D24 D(13,2,14,1) 2.6488 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.49 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 121.1556 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -120.4706 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -178.9716 estimate D2E/DX2 ! ! D29 D(9,3,4,10) -58.306 estimate D2E/DX2 ! ! D30 D(9,3,4,16) 60.0679 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -22.19 estimate D2E/DX2 ! ! D32 D(3,4,5,11) 99.159 estimate D2E/DX2 ! ! D33 D(3,4,5,15) -143.7569 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -143.7566 estimate D2E/DX2 ! ! D35 D(10,4,5,11) -22.4075 estimate D2E/DX2 ! ! D36 D(10,4,5,15) 94.6766 estimate D2E/DX2 ! ! D37 D(16,4,5,6) 99.1593 estimate D2E/DX2 ! ! D38 D(16,4,5,11) -139.4917 estimate D2E/DX2 ! ! D39 D(16,4,5,15) -22.4076 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -0.49 estimate D2E/DX2 ! ! D41 D(4,5,6,12) -179.9505 estimate D2E/DX2 ! ! D42 D(11,5,6,1) -121.4502 estimate D2E/DX2 ! ! D43 D(11,5,6,12) 59.0893 estimate D2E/DX2 ! ! D44 D(15,5,6,1) 120.1759 estimate D2E/DX2 ! ! D45 D(15,5,6,12) -59.2846 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885524 2.834730 2.321901 2 6 0 -0.592198 4.266368 1.701177 3 6 0 0.109603 4.140004 0.594621 4 6 0 -0.097303 3.048099 -0.427339 5 6 0 -1.251156 2.081402 -0.035743 6 6 0 -1.537142 2.098361 1.446621 7 1 0 -1.115201 2.805207 3.370053 8 1 0 -0.418189 5.067377 2.394251 9 1 0 0.883737 4.853349 0.373373 10 1 0 -0.331893 3.485584 -1.392351 11 1 0 -2.145260 2.366861 -0.579331 12 1 0 -2.326035 1.448973 1.782829 13 1 0 -0.095985 3.501353 2.026272 14 1 0 -1.369238 3.571310 1.962441 15 1 0 -0.976268 1.078800 -0.347028 16 1 0 0.817324 2.474897 -0.533618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587742 0.000000 3 C 2.382753 1.316419 0.000000 4 C 2.867950 2.501936 1.509791 0.000000 5 C 2.501934 2.867959 2.546933 1.555386 0.000000 6 C 1.316419 2.378649 2.757894 2.546932 1.509794 7 H 1.073427 2.278963 3.314340 3.938947 3.484512 8 H 2.282181 1.073428 2.092189 3.484512 3.938877 9 H 3.316906 2.070265 1.075683 2.205109 3.522617 10 H 3.811271 3.201141 2.138047 1.085207 2.158045 11 H 3.197340 3.349753 3.099453 2.163635 1.084619 12 H 2.070264 3.309165 3.819139 3.522683 2.205116 13 H 1.074781 0.968072 1.581065 2.495124 2.757278 14 H 0.951705 1.074781 2.093159 2.757284 2.495297 15 H 3.196046 3.808313 3.381833 2.158047 1.085207 16 H 3.344123 3.192245 2.132223 1.084619 2.163637 6 7 8 9 10 6 C 0.000000 7 H 2.092190 0.000000 8 H 3.311361 2.560357 0.000000 9 H 3.821318 4.143758 2.413456 0.000000 10 H 3.381830 4.874114 4.104616 2.542896 0.000000 11 H 2.132224 4.104973 4.372385 4.033000 2.280536 12 H 1.075683 2.413456 4.136008 4.886612 4.266868 13 H 2.093159 1.824601 1.640627 2.349430 3.426789 14 H 1.569663 1.622597 1.824601 3.040503 3.512558 15 H 2.138051 4.100790 4.871839 4.269171 2.701950 16 H 3.099457 4.368341 4.101203 2.546385 1.754882 11 12 13 14 15 11 H 0.000000 12 H 2.540669 0.000000 13 H 3.503679 3.040502 0.000000 14 H 2.917793 2.334960 1.276770 0.000000 15 H 1.754881 2.548567 3.503743 3.420626 0.000000 16 H 2.964905 4.037221 2.905302 3.494780 2.280543 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 -1.187644 -0.711483 0.341868 2 6 0 -1.180335 0.723197 -0.338252 3 6 0 -0.094791 1.380098 0.012513 4 6 0 1.270979 0.754051 0.161539 5 6 0 1.262968 -0.767901 -0.159120 6 6 0 -0.111174 -1.377563 -0.019393 7 1 0 -2.143548 -1.189789 0.440449 8 1 0 -2.129681 1.212871 -0.444118 9 1 0 -0.153250 2.436989 0.203974 10 1 0 1.974364 1.239565 -0.507192 11 1 0 1.621056 -0.912934 -1.172598 12 1 0 -0.184021 -2.430467 -0.227193 13 1 0 -1.158844 0.342269 0.551465 14 1 0 -1.165932 -0.333971 -0.531490 15 1 0 1.955945 -1.261766 0.514344 16 1 0 1.623891 0.894837 1.177428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0769609 4.8008336 2.6701173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 247.0484814574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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=4687201. SCF Done: E(RHF) = -231.115983213 A.U. after 15 cycles Convg = 0.5639D-08 -V/T = 1.9919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22235 -11.22035 -11.15161 -11.15016 -11.12274 Alpha occ. eigenvalues -- -11.11674 -1.35988 -1.04994 -1.04509 -0.85855 Alpha occ. eigenvalues -- -0.85561 -0.74458 -0.74293 -0.67461 -0.61275 Alpha occ. eigenvalues -- -0.59926 -0.57973 -0.56589 -0.49641 -0.46500 Alpha occ. eigenvalues -- -0.44805 -0.33984 -0.17369 Alpha virt. eigenvalues -- 0.11646 0.24918 0.26869 0.29649 0.31340 Alpha virt. eigenvalues -- 0.33958 0.35585 0.37763 0.37913 0.40348 Alpha virt. eigenvalues -- 0.42538 0.43661 0.46645 0.47370 0.53264 Alpha virt. eigenvalues -- 0.59198 0.68757 0.75408 0.86432 0.92627 Alpha virt. eigenvalues -- 0.95355 0.96743 0.98530 1.04314 1.08403 Alpha virt. eigenvalues -- 1.09656 1.10077 1.12605 1.18628 1.23105 Alpha virt. eigenvalues -- 1.24273 1.28701 1.29396 1.34983 1.35898 Alpha virt. eigenvalues -- 1.37121 1.38226 1.41133 1.43323 1.44602 Alpha virt. eigenvalues -- 1.47278 1.54756 1.61081 1.63102 1.73934 Alpha virt. eigenvalues -- 1.89208 1.96881 2.10033 2.22535 2.46725 Alpha virt. eigenvalues -- 2.74151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.243953 -0.247560 -0.293624 0.011286 -0.099245 0.444264 2 C -0.247560 6.260389 0.454194 -0.098608 0.012027 -0.304365 3 C -0.293624 0.454194 5.875960 0.288590 -0.074287 0.006473 4 C 0.011286 -0.098608 0.288590 5.380515 0.246014 -0.074332 5 C -0.099245 0.012027 -0.074287 0.246014 5.372619 0.291218 6 C 0.444264 -0.304365 0.006473 -0.074332 0.291218 5.899054 7 H 0.370743 -0.008031 0.007013 -0.000269 0.002075 -0.042334 8 H -0.006869 0.367220 -0.043499 0.002048 -0.000279 0.007403 9 H 0.003140 -0.050494 0.419340 -0.027285 0.002314 -0.000366 10 H -0.001072 0.001093 -0.059749 0.389041 -0.037753 0.002297 11 H 0.002882 0.003816 -0.000503 -0.045815 0.387606 -0.061935 12 H -0.050722 0.003220 -0.000354 0.002333 -0.027292 0.420279 13 H 0.359161 -0.106010 -0.214755 0.002590 -0.003357 0.048955 14 H -0.098603 0.345755 0.047426 -0.002826 0.002672 -0.211151 15 H 0.000917 -0.001155 0.002372 -0.038259 0.388356 -0.060894 16 H 0.003809 0.002651 -0.061840 0.386635 -0.045693 -0.000454 7 8 9 10 11 12 1 C 0.370743 -0.006869 0.003140 -0.001072 0.002882 -0.050722 2 C -0.008031 0.367220 -0.050494 0.001093 0.003816 0.003220 3 C 0.007013 -0.043499 0.419340 -0.059749 -0.000503 -0.000354 4 C -0.000269 0.002048 -0.027285 0.389041 -0.045815 0.002333 5 C 0.002075 -0.000279 0.002314 -0.037753 0.387606 -0.027292 6 C -0.042334 0.007403 -0.000366 0.002297 -0.061935 0.420279 7 H 0.382068 -0.002968 -0.000042 0.000008 0.000018 -0.003165 8 H -0.002968 0.383350 -0.003121 -0.000110 -0.000023 -0.000043 9 H -0.000042 -0.003121 0.440515 -0.001635 -0.000017 0.000003 10 H 0.000008 -0.000110 -0.001635 0.529151 0.000202 -0.000053 11 H 0.000018 -0.000023 -0.000017 0.000202 0.537574 -0.000420 12 H -0.003165 -0.000043 0.000003 -0.000053 -0.000420 0.442841 13 H -0.014810 0.009357 -0.000986 -0.000887 -0.000663 0.000774 14 H 0.007065 -0.015242 0.000713 0.000769 0.001767 -0.001124 15 H -0.000109 0.000009 -0.000053 -0.002417 -0.035258 -0.001549 16 H -0.000021 0.000021 -0.000348 -0.034491 0.001969 -0.000017 13 14 15 16 1 C 0.359161 -0.098603 0.000917 0.003809 2 C -0.106010 0.345755 -0.001155 0.002651 3 C -0.214755 0.047426 0.002372 -0.061840 4 C 0.002590 -0.002826 -0.038259 0.386635 5 C -0.003357 0.002672 0.388356 -0.045693 6 C 0.048955 -0.211151 -0.060894 -0.000454 7 H -0.014810 0.007065 -0.000109 -0.000021 8 H 0.009357 -0.015242 0.000009 0.000021 9 H -0.000986 0.000713 -0.000053 -0.000348 10 H -0.000887 0.000769 -0.002417 -0.034491 11 H -0.000663 0.001767 -0.035258 0.001969 12 H 0.000774 -0.001124 -0.001549 -0.000017 13 H 0.620957 -0.171006 0.000877 0.001990 14 H -0.171006 0.618081 -0.000862 -0.000653 15 H 0.000877 -0.000862 0.534360 0.000351 16 H 0.001990 -0.000653 0.000351 0.535832 Mulliken atomic charges: 1 1 C -0.642461 2 C -0.634144 3 C -0.352757 4 C -0.421658 5 C -0.416994 6 C -0.364112 7 H 0.302758 8 H 0.302746 9 H 0.218324 10 H 0.215605 11 H 0.208801 12 H 0.215289 13 H 0.467813 14 H 0.477218 15 H 0.213314 16 H 0.210258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.137515 2 C 0.136415 3 C -0.134433 4 C 0.004205 5 C 0.005122 6 C -0.148823 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 524.8329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5395 Y= 0.1368 Z= 0.0059 Tot= 2.5432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8698 YY= -40.8843 ZZ= -42.2896 XY= 0.0023 XZ= 0.0144 YZ= 1.4347 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8115 YY= -2.2031 ZZ= -3.6084 XY= 0.0023 XZ= 0.0144 YZ= 1.4347 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1160 YYY= 0.5617 ZZZ= 0.0617 XYY= -3.9107 XXY= 0.0713 XXZ= -0.0682 XZZ= 1.5705 YZZ= 0.0649 YYZ= -0.0979 XYZ= 0.7219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0467 YYYY= -307.8226 ZZZZ= -71.4497 XXXY= 0.2903 XXXZ= -0.0238 YYYX= 0.0140 YYYZ= 6.7980 ZZZX= 0.0532 ZZZY= 3.3372 XXYY= -99.8255 XXZZ= -66.6278 YYZZ= -71.1294 XXYZ= -3.8633 YYXZ= 0.0611 ZZXY= -0.0382 N-N= 2.470484814574D+02 E-N=-1.032129634874D+03 KE= 2.329922089275D+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 0.048852623 -0.201815894 0.167532850 2 6 -0.038448844 0.248850830 -0.034051244 3 6 0.026815507 0.048061135 -0.131217738 4 6 -0.002735184 0.002617532 0.008000111 5 6 0.002236469 0.003430831 0.007919056 6 6 -0.025744760 -0.133050768 -0.057001467 7 1 0.003643551 0.002946482 -0.002335972 8 1 -0.002901948 -0.004285783 0.000926334 9 1 -0.006785981 0.002904753 0.000946639 10 1 0.002482832 0.000073055 -0.003055860 11 1 -0.001435339 -0.000719696 -0.003800296 12 1 0.006556644 -0.001043788 0.002994192 13 1 0.209344853 -0.190967417 0.122306427 14 1 -0.221651025 0.227665393 -0.073437634 15 1 -0.002082689 -0.002482405 -0.002714288 16 1 0.001853291 -0.002184261 -0.003011111 ------------------------------------------------------------------- Cartesian Forces: Max 0.248850830 RMS 0.088929394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.283253709 RMS 0.048479910 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00471 0.01630 0.01693 0.01995 0.02246 Eigenvalues --- 0.03540 0.03770 0.04429 0.04453 0.05523 Eigenvalues --- 0.05850 0.06077 0.06149 0.09234 0.09254 Eigenvalues --- 0.09307 0.10209 0.11742 0.11843 0.13177 Eigenvalues --- 0.15133 0.15999 0.15999 0.18306 0.21805 Eigenvalues --- 0.26345 0.26505 0.29841 0.30861 0.35125 Eigenvalues --- 0.35372 0.35373 0.35442 0.35442 0.36003 Eigenvalues --- 0.36521 0.36521 0.36800 0.36800 0.52421 Eigenvalues --- 0.59188 0.607211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93835713D-01 EMin= 4.71252568D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.03603699 RMS(Int)= 0.00102047 Iteration 2 RMS(Cart)= 0.00075232 RMS(Int)= 0.00034198 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00034198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 0.11013 0.00000 0.05532 0.05502 2.54269 R2 2.02848 -0.00314 0.00000 -0.00219 -0.00219 2.02630 R3 2.03104 0.08960 0.00000 0.06483 0.06460 2.09564 R4 1.79846 0.28325 0.00000 0.15818 0.15848 1.95694 R5 2.48767 0.10464 0.00000 0.05275 0.05247 2.54014 R6 2.02848 -0.00307 0.00000 -0.00214 -0.00214 2.02635 R7 1.82939 0.27347 0.00000 0.15552 0.15575 1.98514 R8 2.03104 0.08989 0.00000 0.06598 0.06581 2.09685 R9 2.85309 0.02092 0.00000 0.01087 0.01092 2.86401 R10 2.03275 -0.00315 0.00000 -0.00220 -0.00220 2.03054 R11 2.93925 0.03375 0.00000 0.02126 0.02162 2.96087 R12 2.05074 0.00221 0.00000 0.00157 0.00157 2.05232 R13 2.04963 0.00301 0.00000 0.00214 0.00214 2.05177 R14 2.85310 0.02033 0.00000 0.01039 0.01042 2.86352 R15 2.04963 0.00290 0.00000 0.00206 0.00206 2.05169 R16 2.05074 0.00254 0.00000 0.00181 0.00181 2.05255 R17 2.03275 -0.00324 0.00000 -0.00227 -0.00227 2.03048 A1 2.12697 0.01347 0.00000 0.00798 0.00805 2.13502 A2 2.12667 -0.01038 0.00000 -0.00112 -0.00158 2.12508 A3 1.50095 0.01730 0.00000 0.03496 0.03433 1.53528 A4 2.02954 -0.00301 0.00000 -0.00674 -0.00698 2.02256 A5 1.85599 0.00410 0.00000 -0.00093 -0.00087 1.85512 A6 1.35865 -0.00352 0.00000 -0.00481 -0.00472 1.35393 A7 2.12697 0.01392 0.00000 0.00861 0.00869 2.13566 A8 1.50391 0.01571 0.00000 0.03404 0.03341 1.53732 A9 2.12667 -0.01094 0.00000 -0.00231 -0.00275 2.12392 A10 1.86479 0.00346 0.00000 -0.00125 -0.00119 1.86360 A11 2.02954 -0.00290 0.00000 -0.00619 -0.00645 2.02309 A12 1.34683 0.00021 0.00000 -0.00408 -0.00396 1.34287 A13 2.17164 -0.01104 0.00000 -0.00711 -0.00760 2.16405 A14 2.08622 0.00161 0.00000 -0.00027 -0.00008 2.08613 A15 2.02529 0.00951 0.00000 0.00751 0.00770 2.03299 A16 1.96139 0.04007 0.00000 0.02933 0.02960 1.99099 A17 1.91770 -0.01999 0.00000 -0.00784 -0.00764 1.91006 A18 1.91025 -0.00268 0.00000 -0.00738 -0.00781 1.90244 A19 1.89028 0.00396 0.00000 0.00098 0.00049 1.89077 A20 1.89841 -0.02603 0.00000 -0.01611 -0.01579 1.88262 A21 1.88410 0.00340 0.00000 0.00001 -0.00002 1.88408 A22 1.96139 0.03766 0.00000 0.02781 0.02809 1.98947 A23 1.89841 -0.02423 0.00000 -0.01547 -0.01518 1.88323 A24 1.89028 0.00306 0.00000 0.00061 0.00014 1.89042 A25 1.91025 -0.00196 0.00000 -0.00686 -0.00730 1.90295 A26 1.91770 -0.01882 0.00000 -0.00694 -0.00672 1.91099 A27 1.88410 0.00309 0.00000 -0.00012 -0.00015 1.88395 A28 2.17164 -0.01235 0.00000 -0.00790 -0.00838 2.16325 A29 2.08622 0.00238 0.00000 0.00023 0.00042 2.08663 A30 2.02530 0.01005 0.00000 0.00780 0.00798 2.03328 A31 1.77825 0.00604 0.00000 0.00681 0.00651 1.78476 A32 1.79761 -0.00150 0.00000 0.00366 0.00342 1.80102 D1 -3.12759 -0.01687 0.00000 -0.01542 -0.01540 3.14020 D2 0.00428 -0.00599 0.00000 0.00121 0.00148 0.00575 D3 0.01750 -0.04420 0.00000 -0.05514 -0.05495 -0.03745 D4 -3.13382 -0.03332 0.00000 -0.03851 -0.03808 3.11129 D5 1.29204 -0.03412 0.00000 -0.03719 -0.03750 1.25453 D6 -1.85928 -0.02324 0.00000 -0.02057 -0.02063 -1.87991 D7 1.39711 0.00485 0.00000 0.01926 0.01912 1.41623 D8 -1.74117 -0.02107 0.00000 -0.01839 -0.01806 -1.75923 D9 0.04591 -0.01776 0.00000 -0.02087 -0.02036 0.02555 D10 -2.20210 0.02713 0.00000 0.02750 0.02809 -2.17401 D11 1.95051 0.00739 0.00000 0.00867 0.00898 1.95949 D12 -0.04153 0.01176 0.00000 0.01672 0.01725 -0.02428 D13 -3.12762 -0.01792 0.00000 -0.01640 -0.01636 3.13921 D14 0.00427 -0.00706 0.00000 0.00030 0.00058 0.00485 D15 1.27974 -0.03368 0.00000 -0.03746 -0.03777 1.24196 D16 -1.87156 -0.02282 0.00000 -0.02077 -0.02084 -1.89239 D17 0.01748 -0.04745 0.00000 -0.05609 -0.05587 -0.03838 D18 -3.13382 -0.03659 0.00000 -0.03939 -0.03893 3.11044 D19 -2.20314 0.02776 0.00000 0.02862 0.02922 -2.17392 D20 1.94763 0.00779 0.00000 0.00897 0.00930 1.95693 D21 -0.04076 0.01118 0.00000 0.01627 0.01685 -0.02391 D22 1.39295 0.00566 0.00000 0.01904 0.01890 1.41185 D23 -1.74532 -0.02234 0.00000 -0.01858 -0.01823 -1.76355 D24 0.04623 -0.01800 0.00000 -0.02108 -0.02053 0.02570 D25 0.00855 -0.01764 0.00000 -0.00804 -0.00743 0.00113 D26 2.11456 0.00016 0.00000 0.00725 0.00774 2.12231 D27 -2.10261 -0.00923 0.00000 -0.00185 -0.00138 -2.10398 D28 -3.12364 -0.02812 0.00000 -0.02417 -0.02386 3.13569 D29 -1.01763 -0.01032 0.00000 -0.00888 -0.00869 -1.02632 D30 1.04838 -0.01971 0.00000 -0.01798 -0.01780 1.03058 D31 -0.38729 -0.00736 0.00000 0.00718 0.00812 -0.37917 D32 1.73065 -0.00210 0.00000 0.00590 0.00642 1.73707 D33 -2.50903 -0.00996 0.00000 -0.00235 -0.00186 -2.51089 D34 -2.50903 -0.01064 0.00000 -0.00244 -0.00195 -2.51098 D35 -0.39109 -0.00538 0.00000 -0.00371 -0.00365 -0.39474 D36 1.65242 -0.01324 0.00000 -0.01196 -0.01193 1.64049 D37 1.73066 -0.00267 0.00000 0.00579 0.00631 1.73697 D38 -2.43459 0.00259 0.00000 0.00452 0.00461 -2.42998 D39 -0.39109 -0.00527 0.00000 -0.00373 -0.00367 -0.39475 D40 -0.00855 -0.01536 0.00000 -0.00721 -0.00662 -0.01518 D41 -3.14073 -0.02586 0.00000 -0.02327 -0.02299 3.11947 D42 -2.11971 -0.00813 0.00000 -0.00119 -0.00072 -2.12043 D43 1.03130 -0.01863 0.00000 -0.01725 -0.01709 1.01422 D44 2.09746 0.00051 0.00000 0.00724 0.00772 2.10519 D45 -1.03471 -0.00999 0.00000 -0.00883 -0.00864 -1.04335 Item Value Threshold Converged? Maximum Force 0.283254 0.000450 NO RMS Force 0.048480 0.000300 NO Maximum Displacement 0.112184 0.001800 NO RMS Displacement 0.036224 0.001200 NO Predicted change in Energy=-1.173313D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910970 2.804581 2.358338 2 6 0 -0.567219 4.315498 1.704868 3 6 0 0.130515 4.171989 0.564956 4 6 0 -0.102813 3.058946 -0.436863 5 6 0 -1.246371 2.066275 -0.034588 6 6 0 -1.557650 2.053454 1.448350 7 1 0 -1.153715 2.775899 3.402376 8 1 0 -0.378552 5.112599 2.396862 9 1 0 0.910729 4.872418 0.329895 10 1 0 -0.347775 3.488478 -1.403805 11 1 0 -2.140795 2.348215 -0.581651 12 1 0 -2.350633 1.401757 1.766133 13 1 0 -0.068785 3.468164 2.075166 14 1 0 -1.399327 3.630676 1.969143 15 1 0 -0.959800 1.068280 -0.353391 16 1 0 0.812435 2.485446 -0.547658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.681683 0.000000 3 C 2.484092 1.344183 0.000000 4 C 2.920782 2.526184 1.515569 0.000000 5 C 2.526595 2.923347 2.586368 1.566826 0.000000 6 C 1.345535 2.482659 2.849294 2.584878 1.515310 7 H 1.072271 2.365561 3.413103 3.990522 3.510681 8 H 2.368945 1.072297 2.121267 3.510487 3.993137 9 H 3.421859 2.094050 1.074518 2.214468 3.558141 10 H 3.865051 3.224277 2.138216 1.086039 2.169075 11 H 3.219359 3.402133 3.130449 2.163209 1.085708 12 H 2.095531 3.416753 3.908082 3.556987 2.214402 13 H 1.108966 1.050491 1.678042 2.545370 2.793397 14 H 1.035567 1.109606 2.145968 2.792255 2.546700 15 H 3.220341 3.864579 3.415430 2.168904 1.086164 16 H 3.393638 3.213473 2.132453 1.085751 2.162781 6 7 8 9 10 6 C 0.000000 7 H 2.122100 0.000000 8 H 3.412962 2.659343 0.000000 9 H 3.910294 4.254112 2.447915 0.000000 10 H 3.414363 4.925107 4.133253 2.550458 0.000000 11 H 2.132567 4.126707 4.429317 4.063781 2.278389 12 H 1.074484 2.449117 4.249384 4.974410 4.291194 13 H 2.147329 1.848727 1.703998 2.444862 3.490199 14 H 1.668508 1.686751 1.849600 3.092802 3.535923 15 H 2.138753 4.130297 4.925267 4.293859 2.708376 16 H 3.128573 4.421864 4.121963 2.545073 1.756459 11 12 13 14 15 11 H 0.000000 12 H 2.540060 0.000000 13 H 3.550519 3.093925 0.000000 14 H 2.949750 2.431928 1.344617 0.000000 15 H 1.756441 2.556952 3.528632 3.486147 0.000000 16 H 2.956612 4.066080 2.936237 3.540866 2.277480 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 -1.201578 -0.775684 0.339115 2 6 0 -1.209855 0.764611 -0.335778 3 6 0 -0.093716 1.424471 0.018686 4 6 0 1.267881 0.773315 0.156517 5 6 0 1.276362 -0.762379 -0.154159 6 6 0 -0.080566 -1.424451 -0.025437 7 1 0 -2.149479 -1.270229 0.420798 8 1 0 -2.161192 1.251546 -0.423367 9 1 0 -0.144897 2.477057 0.228526 10 1 0 1.971096 1.261002 -0.512162 11 1 0 1.640564 -0.895703 -1.168232 12 1 0 -0.125042 -2.474225 -0.250188 13 1 0 -1.192385 0.300530 0.606482 14 1 0 -1.192923 -0.315670 -0.588629 15 1 0 1.979541 -1.243042 0.519825 16 1 0 1.623543 0.909435 1.173292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7923981 4.7137416 2.5644734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.3219377337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.229984378 A.U. after 15 cycles Convg = 0.9530D-08 -V/T = 1.9951 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 0.030155573 -0.168565091 0.096976120 2 6 -0.023775569 0.180405730 -0.057362580 3 6 -0.000346459 0.036253375 -0.073954584 4 6 -0.003154004 0.000595481 0.009742706 5 6 0.002704001 0.006385203 0.007522835 6 6 0.000839069 -0.080946882 -0.024162562 7 1 0.000889349 0.003863710 -0.000855221 8 1 -0.000433761 -0.003618780 0.002574096 9 1 -0.003288664 0.000860129 0.002741950 10 1 0.002019391 -0.001115782 -0.002070462 11 1 -0.001309092 -0.001604476 -0.002397139 12 1 0.003106625 0.001643528 0.002654170 13 1 0.133137919 -0.157274728 0.100681132 14 1 -0.140471636 0.184495074 -0.056626636 15 1 -0.001724672 -0.000861769 -0.002698325 16 1 0.001651930 -0.000514721 -0.002765499 ------------------------------------------------------------------- Cartesian Forces: Max 0.184495074 RMS 0.064380309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.212669441 RMS 0.034406864 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.14D-01 DEPred=-1.17D-01 R= 9.72D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9984D-01 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06494430 RMS(Int)= 0.01570096 Iteration 2 RMS(Cart)= 0.01345766 RMS(Int)= 0.00197074 Iteration 3 RMS(Cart)= 0.00012641 RMS(Int)= 0.00196549 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00196549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54269 0.04952 0.11004 0.00000 0.10840 2.65110 R2 2.02630 -0.00114 -0.00437 0.00000 -0.00437 2.02193 R3 2.09564 0.04989 0.12920 0.00000 0.12782 2.22346 R4 1.95694 0.21267 0.31695 0.00000 0.31843 2.27536 R5 2.54014 0.04695 0.10493 0.00000 0.10338 2.64352 R6 2.02635 -0.00111 -0.00427 0.00000 -0.00427 2.02208 R7 1.98514 0.20723 0.31150 0.00000 0.31261 2.29775 R8 2.09685 0.05057 0.13162 0.00000 0.13057 2.22742 R9 2.86401 0.01224 0.02184 0.00000 0.02220 2.88621 R10 2.03054 -0.00243 -0.00440 0.00000 -0.00440 2.02614 R11 2.96087 0.01930 0.04324 0.00000 0.04522 3.00610 R12 2.05232 0.00095 0.00314 0.00000 0.00314 2.05546 R13 2.05177 0.00195 0.00428 0.00000 0.00428 2.05605 R14 2.86352 0.01194 0.02085 0.00000 0.02117 2.88469 R15 2.05169 0.00187 0.00412 0.00000 0.00412 2.05581 R16 2.05255 0.00113 0.00362 0.00000 0.00362 2.05617 R17 2.03048 -0.00250 -0.00453 0.00000 -0.00453 2.02595 A1 2.13502 0.00849 0.01610 0.00000 0.01637 2.15139 A2 2.12508 -0.00522 -0.00317 0.00000 -0.00587 2.11921 A3 1.53528 0.01227 0.06866 0.00000 0.06491 1.60020 A4 2.02256 -0.00377 -0.01396 0.00000 -0.01511 2.00746 A5 1.85512 0.00282 -0.00173 0.00000 -0.00163 1.85349 A6 1.35393 -0.00375 -0.00944 0.00000 -0.00866 1.34527 A7 2.13566 0.00890 0.01738 0.00000 0.01769 2.15335 A8 1.53732 0.01135 0.06682 0.00000 0.06302 1.60034 A9 2.12392 -0.00579 -0.00550 0.00000 -0.00809 2.11583 A10 1.86360 0.00253 -0.00239 0.00000 -0.00229 1.86131 A11 2.02309 -0.00364 -0.01291 0.00000 -0.01419 2.00890 A12 1.34287 -0.00191 -0.00791 0.00000 -0.00700 1.33587 A13 2.16405 -0.00661 -0.01519 0.00000 -0.01815 2.14589 A14 2.08613 0.00004 -0.00017 0.00000 0.00084 2.08697 A15 2.03299 0.00652 0.01539 0.00000 0.01660 2.04958 A16 1.99099 0.02538 0.05921 0.00000 0.06049 2.05149 A17 1.91006 -0.01343 -0.01528 0.00000 -0.01413 1.89593 A18 1.90244 -0.00078 -0.01562 0.00000 -0.01790 1.88454 A19 1.89077 0.00371 0.00098 0.00000 -0.00188 1.88889 A20 1.88262 -0.01736 -0.03158 0.00000 -0.02956 1.85305 A21 1.88408 0.00151 -0.00004 0.00000 -0.00031 1.88377 A22 1.98947 0.02405 0.05617 0.00000 0.05747 2.04694 A23 1.88323 -0.01649 -0.03035 0.00000 -0.02846 1.85478 A24 1.89042 0.00321 0.00027 0.00000 -0.00252 1.88789 A25 1.90295 -0.00033 -0.01460 0.00000 -0.01692 1.88603 A26 1.91099 -0.01272 -0.01344 0.00000 -0.01218 1.89881 A27 1.88395 0.00135 -0.00030 0.00000 -0.00053 1.88342 A28 2.16325 -0.00740 -0.01676 0.00000 -0.01970 2.14355 A29 2.08663 0.00038 0.00083 0.00000 0.00183 2.08846 A30 2.03328 0.00698 0.01597 0.00000 0.01716 2.05044 A31 1.78476 0.00524 0.01302 0.00000 0.01097 1.79573 A32 1.80102 0.00097 0.00683 0.00000 0.00513 1.80616 D1 3.14020 -0.01435 -0.03079 0.00000 -0.03057 3.10963 D2 0.00575 -0.00513 0.00295 0.00000 0.00456 0.01032 D3 -0.03745 -0.03183 -0.10991 0.00000 -0.10865 -0.14611 D4 3.11129 -0.02262 -0.07616 0.00000 -0.07352 3.03776 D5 1.25453 -0.02717 -0.07501 0.00000 -0.07653 1.17801 D6 -1.87991 -0.01796 -0.04127 0.00000 -0.04140 -1.92131 D7 1.41623 0.00172 0.03824 0.00000 0.03717 1.45340 D8 -1.75923 -0.01446 -0.03612 0.00000 -0.03425 -1.79348 D9 0.02555 -0.01254 -0.04072 0.00000 -0.03794 -0.01239 D10 -2.17401 0.01824 0.05618 0.00000 0.05935 -2.11466 D11 1.95949 0.00489 0.01795 0.00000 0.01954 1.97902 D12 -0.02428 0.00999 0.03450 0.00000 0.03709 0.01281 D13 3.13921 -0.01506 -0.03272 0.00000 -0.03240 3.10681 D14 0.00485 -0.00582 0.00116 0.00000 0.00284 0.00769 D15 1.24196 -0.02714 -0.07555 0.00000 -0.07705 1.16492 D16 -1.89239 -0.01791 -0.04167 0.00000 -0.04181 -1.93421 D17 -0.03838 -0.03355 -0.11173 0.00000 -0.11026 -0.14864 D18 3.11044 -0.02432 -0.07786 0.00000 -0.07502 3.03542 D19 -2.17392 0.01879 0.05844 0.00000 0.06162 -2.11230 D20 1.95693 0.00515 0.01861 0.00000 0.02037 1.97730 D21 -0.02391 0.00972 0.03370 0.00000 0.03659 0.01268 D22 1.41185 0.00202 0.03780 0.00000 0.03671 1.44856 D23 -1.76355 -0.01510 -0.03645 0.00000 -0.03444 -1.79799 D24 0.02570 -0.01265 -0.04107 0.00000 -0.03812 -0.01242 D25 0.00113 -0.01274 -0.01485 0.00000 -0.01116 -0.01004 D26 2.12231 -0.00043 0.01549 0.00000 0.01845 2.14076 D27 -2.10398 -0.00680 -0.00275 0.00000 0.00019 -2.10379 D28 3.13569 -0.02175 -0.04771 0.00000 -0.04574 3.08994 D29 -1.02632 -0.00943 -0.01737 0.00000 -0.01613 -1.04245 D30 1.03058 -0.01580 -0.03561 0.00000 -0.03439 0.99619 D31 -0.37917 -0.00547 0.01624 0.00000 0.02145 -0.35772 D32 1.73707 -0.00213 0.01284 0.00000 0.01574 1.75282 D33 -2.51089 -0.00761 -0.00371 0.00000 -0.00089 -2.51178 D34 -2.51098 -0.00800 -0.00391 0.00000 -0.00110 -2.51208 D35 -0.39474 -0.00465 -0.00731 0.00000 -0.00681 -0.40154 D36 1.64049 -0.01014 -0.02386 0.00000 -0.02344 1.61705 D37 1.73697 -0.00249 0.01262 0.00000 0.01553 1.75249 D38 -2.42998 0.00086 0.00922 0.00000 0.00982 -2.42015 D39 -0.39475 -0.00463 -0.00733 0.00000 -0.00681 -0.40156 D40 -0.01518 -0.01153 -0.01325 0.00000 -0.00971 -0.02488 D41 3.11947 -0.02051 -0.04597 0.00000 -0.04417 3.07530 D42 -2.12043 -0.00615 -0.00145 0.00000 0.00143 -2.11900 D43 1.01422 -0.01513 -0.03417 0.00000 -0.03304 0.98118 D44 2.10519 -0.00024 0.01545 0.00000 0.01842 2.12361 D45 -1.04335 -0.00922 -0.01728 0.00000 -0.01605 -1.05940 Item Value Threshold Converged? Maximum Force 0.212669 0.000450 NO RMS Force 0.034407 0.000300 NO Maximum Displacement 0.233005 0.001800 NO RMS Displacement 0.073279 0.001200 NO Predicted change in Energy=-1.102063D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968336 2.745004 2.428715 2 6 0 -0.510546 4.411424 1.711422 3 6 0 0.173041 4.236419 0.503543 4 6 0 -0.114334 3.081674 -0.453889 5 6 0 -1.236398 2.036719 -0.030160 6 6 0 -1.599199 1.961645 1.450712 7 1 0 -1.236181 2.718888 3.464276 8 1 0 -0.293858 5.199894 2.401595 9 1 0 0.962732 4.911971 0.239717 10 1 0 -0.382005 3.493422 -1.424411 11 1 0 -2.132237 2.310300 -0.583445 12 1 0 -2.397891 1.303981 1.731673 13 1 0 -0.023334 3.398647 2.175489 14 1 0 -1.450583 3.753976 1.982400 15 1 0 -0.924582 1.049569 -0.365156 16 1 0 0.802984 2.509140 -0.574352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.871105 0.000000 3 C 2.689488 1.398889 0.000000 4 C 3.025239 2.571730 1.527317 0.000000 5 C 2.572856 3.033018 2.666466 1.590757 0.000000 6 C 1.402900 2.693428 3.035220 2.662104 1.526513 7 H 1.069958 2.542384 3.613135 4.091720 3.560398 8 H 2.546005 1.070036 2.179193 3.559898 4.099694 9 H 3.635448 2.141731 1.072187 2.234087 3.629887 10 H 3.968689 3.269970 2.139422 1.087702 2.189957 11 H 3.258334 3.508706 3.194649 2.164194 1.087887 12 H 2.146169 3.635750 4.088666 3.626500 2.233836 13 H 1.176606 1.215916 1.880380 2.649978 2.862038 14 H 1.204070 1.178701 2.248539 2.858856 2.654288 15 H 3.268352 3.973119 3.480722 2.189481 1.088079 16 H 3.494512 3.250971 2.131239 1.088016 2.162963 6 7 8 9 10 6 C 0.000000 7 H 2.181659 0.000000 8 H 3.618612 2.858785 0.000000 9 H 4.090773 4.476897 2.517069 0.000000 10 H 3.477677 5.022825 4.190244 2.567084 0.000000 11 H 2.131545 4.165801 4.543111 4.126150 2.273832 12 H 1.072086 2.520604 4.478157 5.151437 4.338008 13 H 2.252471 1.895795 1.835428 2.647582 3.618965 14 H 1.875428 1.820256 1.898530 3.194055 3.579959 15 H 2.141113 4.189065 5.027715 4.341195 2.718240 16 H 3.189219 4.529095 4.159265 2.542012 1.759434 11 12 13 14 15 11 H 0.000000 12 H 2.538310 0.000000 13 H 3.639188 3.197361 0.000000 14 H 3.021988 2.638699 1.483436 0.000000 15 H 1.759410 2.575277 3.575653 3.619601 0.000000 16 H 2.941962 4.125016 3.005936 3.628383 2.271254 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 0.779883 -1.308590 0.326845 2 6 0 -0.969632 -1.179444 -0.323965 3 6 0 -1.516951 0.058594 0.029013 4 6 0 -0.683152 1.333043 0.144154 5 6 0 0.877532 1.219315 -0.141926 6 6 0 1.509241 -0.166272 -0.035474 7 1 0 1.208800 -2.287572 0.376180 8 1 0 -1.541420 -2.082359 -0.376700 9 1 0 -2.559595 0.127051 0.269415 10 1 0 -1.098337 2.081687 -0.526852 11 1 0 1.028663 1.581868 -1.156428 12 1 0 2.547115 -0.257548 -0.288169 13 1 0 -0.330297 -1.231887 0.708968 14 1 0 0.145167 -1.271120 -0.695659 15 1 0 1.396693 1.894244 0.535465 16 1 0 -0.778313 1.705763 1.161897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597103 4.2772421 2.3672147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7960827771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.365236445 A.U. after 17 cycles Convg = 0.5885D-08 -V/T = 1.9999 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 0.026319073 -0.152120902 0.008332997 2 6 -0.022741692 0.108226128 -0.105110649 3 6 -0.041957331 0.018735223 0.018505122 4 6 -0.001755449 -0.003111242 0.012612982 5 6 0.001438187 0.011510354 0.006532388 6 6 0.041023440 0.001618380 0.029172444 7 1 -0.004091063 0.002853343 0.002071910 8 1 0.004092009 -0.000418720 0.003731742 9 1 0.002578963 -0.002273940 0.004341481 10 1 0.001312299 -0.003184047 -0.000291777 11 1 -0.000781288 -0.003428398 -0.000334110 12 1 -0.002670094 0.004904678 0.001392537 13 1 0.031641397 -0.124232326 0.070057044 14 1 -0.034187273 0.136614278 -0.045612438 15 1 -0.001223769 0.002008078 -0.002596205 16 1 0.001002591 0.002299112 -0.002805467 ------------------------------------------------------------------- Cartesian Forces: Max 0.152120902 RMS 0.044709939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138328401 RMS 0.022175261 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.198 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68403. Iteration 1 RMS(Cart)= 0.10069944 RMS(Int)= 0.04558969 Iteration 2 RMS(Cart)= 0.02760742 RMS(Int)= 0.01489448 Iteration 3 RMS(Cart)= 0.01227171 RMS(Int)= 0.00541816 Iteration 4 RMS(Cart)= 0.00005933 RMS(Int)= 0.00541787 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00541787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65110 -0.04463 0.18256 0.00000 0.17861 2.82970 R2 2.02193 0.00296 -0.00736 0.00000 -0.00736 2.01456 R3 2.22346 -0.00872 0.21525 0.00000 0.21124 2.43470 R4 2.27536 0.13833 0.53624 0.00000 0.53947 2.81483 R5 2.64352 -0.04350 0.17410 0.00000 0.17033 2.81384 R6 2.02208 0.00293 -0.00720 0.00000 -0.00720 2.01488 R7 2.29775 0.13700 0.52644 0.00000 0.52873 2.82648 R8 2.22742 -0.00807 0.21988 0.00000 0.21656 2.44398 R9 2.88621 -0.00114 0.03739 0.00000 0.03887 2.92508 R10 2.02614 -0.00060 -0.00742 0.00000 -0.00742 2.01872 R11 3.00610 -0.00308 0.07616 0.00000 0.08121 3.08731 R12 2.05546 -0.00127 0.00529 0.00000 0.00529 2.06075 R13 2.05605 -0.00005 0.00721 0.00000 0.00721 2.06326 R14 2.88469 -0.00098 0.03565 0.00000 0.03708 2.92177 R15 2.05581 -0.00005 0.00693 0.00000 0.00693 2.06274 R16 2.05617 -0.00137 0.00609 0.00000 0.00609 2.06227 R17 2.02595 -0.00065 -0.00763 0.00000 -0.00763 2.01832 A1 2.15139 0.00102 0.02756 0.00000 0.02762 2.17900 A2 2.11921 0.00060 -0.00989 0.00000 -0.01749 2.10173 A3 1.60020 0.00398 0.10932 0.00000 0.09876 1.69896 A4 2.00746 -0.00177 -0.02544 0.00000 -0.02766 1.97980 A5 1.85349 0.00392 -0.00274 0.00000 -0.00376 1.84974 A6 1.34527 -0.00725 -0.01458 0.00000 -0.01123 1.33405 A7 2.15335 0.00117 0.02978 0.00000 0.02992 2.18327 A8 1.60034 0.00371 0.10613 0.00000 0.09545 1.69579 A9 2.11583 0.00034 -0.01363 0.00000 -0.02092 2.09491 A10 1.86131 0.00397 -0.00385 0.00000 -0.00481 1.85650 A11 2.00890 -0.00167 -0.02389 0.00000 -0.02642 1.98248 A12 1.33587 -0.00700 -0.01178 0.00000 -0.00819 1.32769 A13 2.14589 0.00186 -0.03057 0.00000 -0.03947 2.10642 A14 2.08697 -0.00243 0.00141 0.00000 0.00363 2.09060 A15 2.04958 0.00037 0.02795 0.00000 0.03185 2.08143 A16 2.05149 0.00463 0.10187 0.00000 0.10392 2.15540 A17 1.89593 -0.00614 -0.02380 0.00000 -0.02100 1.87493 A18 1.88454 0.00406 -0.03014 0.00000 -0.03528 1.84926 A19 1.88889 0.00523 -0.00316 0.00000 -0.01107 1.87782 A20 1.85305 -0.00703 -0.04979 0.00000 -0.04345 1.80960 A21 1.88377 -0.00115 -0.00053 0.00000 -0.00180 1.88197 A22 2.04694 0.00473 0.09678 0.00000 0.09886 2.14579 A23 1.85478 -0.00712 -0.04792 0.00000 -0.04186 1.81292 A24 1.88789 0.00507 -0.00425 0.00000 -0.01205 1.87585 A25 1.88603 0.00419 -0.02849 0.00000 -0.03380 1.85223 A26 1.89881 -0.00616 -0.02050 0.00000 -0.01735 1.88146 A27 1.88342 -0.00108 -0.00090 0.00000 -0.00203 1.88139 A28 2.14355 0.00169 -0.03318 0.00000 -0.04199 2.10156 A29 2.08846 -0.00269 0.00308 0.00000 0.00529 2.09375 A30 2.05044 0.00079 0.02889 0.00000 0.03271 2.08315 A31 1.79573 0.00758 0.01847 0.00000 0.01147 1.80720 A32 1.80616 0.00654 0.00865 0.00000 0.00265 1.80881 D1 3.10963 -0.01113 -0.05147 0.00000 -0.05019 3.05944 D2 0.01032 -0.00541 0.00769 0.00000 0.01246 0.02278 D3 -0.14611 -0.01292 -0.18297 0.00000 -0.17843 -0.32454 D4 3.03776 -0.00720 -0.12381 0.00000 -0.11578 2.92198 D5 1.17801 -0.01906 -0.12887 0.00000 -0.13164 1.04636 D6 -1.92131 -0.01334 -0.06971 0.00000 -0.06899 -1.99030 D7 1.45340 -0.00507 0.06260 0.00000 0.05853 1.51193 D8 -1.79348 -0.00656 -0.05768 0.00000 -0.05255 -1.84603 D9 -0.01239 -0.00507 -0.06389 0.00000 -0.05728 -0.06967 D10 -2.11466 0.00566 0.09994 0.00000 0.10772 -2.00694 D11 1.97902 0.00211 0.03290 0.00000 0.03686 2.01589 D12 0.01281 0.00605 0.06246 0.00000 0.06782 0.08063 D13 3.10681 -0.01141 -0.05456 0.00000 -0.05300 3.05381 D14 0.00769 -0.00565 0.00478 0.00000 0.00971 0.01740 D15 1.16492 -0.01930 -0.12975 0.00000 -0.13243 1.03249 D16 -1.93421 -0.01355 -0.07041 0.00000 -0.06972 -2.00392 D17 -0.14864 -0.01332 -0.18568 0.00000 -0.18054 -0.32918 D18 3.03542 -0.00756 -0.12634 0.00000 -0.11783 2.91759 D19 -2.11230 0.00584 0.10377 0.00000 0.11152 -2.00078 D20 1.97730 0.00214 0.03431 0.00000 0.03876 2.01607 D21 0.01268 0.00601 0.06162 0.00000 0.06771 0.08039 D22 1.44856 -0.00516 0.06183 0.00000 0.05769 1.50626 D23 -1.79799 -0.00676 -0.05800 0.00000 -0.05244 -1.85043 D24 -0.01242 -0.00508 -0.06419 0.00000 -0.05712 -0.06954 D25 -0.01004 -0.00918 -0.01880 0.00000 -0.00822 -0.01826 D26 2.14076 -0.00384 0.03107 0.00000 0.03981 2.18057 D27 -2.10379 -0.00627 0.00033 0.00000 0.00927 -2.09452 D28 3.08994 -0.01489 -0.07704 0.00000 -0.07124 3.01871 D29 -1.04245 -0.00955 -0.02717 0.00000 -0.02320 -1.06565 D30 0.99619 -0.01198 -0.05791 0.00000 -0.05374 0.94245 D31 -0.35772 -0.00765 0.03611 0.00000 0.04889 -0.30883 D32 1.75282 -0.00467 0.02651 0.00000 0.03383 1.78665 D33 -2.51178 -0.00708 -0.00150 0.00000 0.00610 -2.50568 D34 -2.51208 -0.00721 -0.00186 0.00000 0.00568 -2.50640 D35 -0.40154 -0.00422 -0.01146 0.00000 -0.00938 -0.41092 D36 1.61705 -0.00663 -0.03947 0.00000 -0.03712 1.57993 D37 1.75249 -0.00484 0.02615 0.00000 0.03349 1.78598 D38 -2.42015 -0.00186 0.01655 0.00000 0.01843 -2.40172 D39 -0.40156 -0.00427 -0.01147 0.00000 -0.00931 -0.41087 D40 -0.02488 -0.00892 -0.01635 0.00000 -0.00605 -0.03094 D41 3.07530 -0.01461 -0.07439 0.00000 -0.06894 3.00636 D42 -2.11900 -0.00605 0.00240 0.00000 0.01118 -2.10783 D43 0.98118 -0.01173 -0.05563 0.00000 -0.05171 0.92947 D44 2.12361 -0.00374 0.03102 0.00000 0.03983 2.16344 D45 -1.05940 -0.00943 -0.02702 0.00000 -0.02305 -1.08245 Item Value Threshold Converged? Maximum Force 0.138328 0.000450 NO RMS Force 0.022175 0.000300 NO Maximum Displacement 0.409440 0.001800 NO RMS Displacement 0.124474 0.001200 NO Predicted change in Energy=-9.200239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080784 2.648699 2.537829 2 6 0 -0.398650 4.563190 1.719805 3 6 0 0.244321 4.345079 0.394588 4 6 0 -0.134526 3.122317 -0.475631 5 6 0 -1.219113 1.990144 -0.016347 6 6 0 -1.668328 1.802450 1.451134 7 1 0 -1.388312 2.629542 3.558391 8 1 0 -0.138064 5.334787 2.407975 9 1 0 1.042421 4.982055 0.080771 10 1 0 -0.444354 3.499037 -1.450970 11 1 0 -2.119010 2.246542 -0.578435 12 1 0 -2.469741 1.131761 1.671681 13 1 0 0.028984 3.275296 2.348774 14 1 0 -1.512501 3.970643 2.004140 15 1 0 -0.861119 1.026082 -0.381544 16 1 0 0.788049 2.555051 -0.614034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190832 0.000000 3 C 3.037612 1.489022 0.000000 4 C 3.193847 2.639283 1.547887 0.000000 5 C 2.641335 3.210600 2.802896 1.633734 0.000000 6 C 1.497415 3.050566 3.352533 2.794104 1.546132 7 H 1.066062 2.845844 3.951988 4.253015 3.635411 8 H 2.849675 1.066229 2.275844 3.634586 4.269970 9 H 3.998710 2.222289 1.068262 2.270113 3.751733 10 H 4.127788 3.344895 2.143862 1.090503 2.221520 11 H 3.309191 3.688957 3.306957 2.171572 1.091557 12 H 2.231707 4.008297 4.395738 3.745196 2.269434 13 H 1.288390 1.495709 2.238225 2.833267 2.967012 14 H 1.489543 1.293299 2.411905 2.961036 2.844437 15 H 3.347219 4.140130 3.583311 2.220583 1.091304 16 H 3.665453 3.299649 2.125361 1.091829 2.169113 6 7 8 9 10 6 C 0.000000 7 H 2.281014 0.000000 8 H 3.966693 3.194515 0.000000 9 H 4.397266 4.851456 2.633219 0.000000 10 H 3.577531 5.171148 4.284302 2.599244 0.000000 11 H 2.125907 4.218286 4.730755 4.232285 2.265951 12 H 1.068048 2.640552 4.862538 5.448949 4.411025 13 H 2.419897 1.972029 2.067102 3.013955 3.835644 14 H 2.243024 2.056617 1.978143 3.354092 3.647072 15 H 2.147800 4.286269 5.183547 4.414400 2.726329 16 H 3.296228 4.706509 4.209175 2.537284 1.763629 11 12 13 14 15 11 H 0.000000 12 H 2.535502 0.000000 13 H 3.773694 3.361075 0.000000 14 H 3.163869 3.014314 1.725821 0.000000 15 H 1.763683 2.610473 3.647723 3.845286 0.000000 16 H 2.923600 4.226517 3.142159 3.761817 2.260874 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 -1.018801 1.337373 0.289227 2 6 0 1.094317 1.286538 -0.286873 3 6 0 1.673863 -0.045979 0.038257 4 6 0 0.772110 -1.301551 0.117840 5 6 0 -0.844444 -1.266877 -0.115904 6 6 0 -1.676702 0.034164 -0.044040 7 1 0 -1.508025 2.284552 0.288117 8 1 0 1.633576 2.206344 -0.285606 9 1 0 2.703166 -0.124155 0.313223 10 1 0 1.187596 -2.045677 -0.562488 11 1 0 -0.970642 -1.651891 -1.129479 12 1 0 -2.706223 0.013479 -0.327563 13 1 0 0.136305 1.357968 0.859537 14 1 0 -0.064974 1.367084 -0.854482 15 1 0 -1.290643 -1.986759 0.572296 16 1 0 0.877804 -1.682959 1.135409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529609 3.5610528 2.0783097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7098553155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.427737930 A.U. after 15 cycles Convg = 0.7680D-08 -V/T = 2.0055 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 0.037310949 -0.128244891 -0.071673977 2 6 -0.033703800 0.033180854 -0.141952399 3 6 -0.080091714 -0.000072126 0.112367905 4 6 0.005323035 -0.006641065 0.014878899 5 6 -0.005352585 0.016117937 0.005155461 6 6 0.076913930 0.085283921 0.080885680 7 1 -0.008858714 -0.002260267 0.005643834 8 1 0.008444656 0.005884494 0.002259848 9 1 0.007579467 -0.004202028 0.002813334 10 1 0.000306179 -0.006211450 0.002062400 11 1 0.001117904 -0.006015958 0.000807291 12 1 -0.007561979 0.004999002 -0.000955992 13 1 -0.056692163 -0.087937038 0.033156040 14 1 0.056758742 0.085152042 -0.038742680 15 1 -0.000528970 0.005994594 -0.002607605 16 1 -0.000964940 0.004971979 -0.004098037 ------------------------------------------------------------------- Cartesian Forces: Max 0.141952399 RMS 0.047723994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.132389910 RMS 0.024882211 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.01425 0.01873 0.01981 0.02632 Eigenvalues --- 0.02969 0.03147 0.04369 0.04390 0.05309 Eigenvalues --- 0.05330 0.05578 0.06524 0.10342 0.10634 Eigenvalues --- 0.10868 0.11058 0.12239 0.13139 0.13209 Eigenvalues --- 0.13261 0.15886 0.15905 0.16388 0.19852 Eigenvalues --- 0.22016 0.26579 0.29527 0.30848 0.30905 Eigenvalues --- 0.35372 0.35376 0.35442 0.35444 0.36521 Eigenvalues --- 0.36521 0.36800 0.36802 0.38407 0.39125 Eigenvalues --- 0.59737 0.674411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.08155771D-02 EMin= 4.09617355D-03 Quartic linear search produced a step of -0.07412. Iteration 1 RMS(Cart)= 0.04256791 RMS(Int)= 0.00103310 Iteration 2 RMS(Cart)= 0.00109241 RMS(Int)= 0.00028739 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00028738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82970 -0.13239 -0.01324 -0.14083 -0.15402 2.67568 R2 2.01456 0.00800 0.00055 0.01470 0.01524 2.02981 R3 2.43470 -0.06712 -0.01566 -0.10426 -0.11991 2.31480 R4 2.81483 0.06890 -0.03999 0.20533 0.16507 2.97990 R5 2.81384 -0.12917 -0.01262 -0.13792 -0.15051 2.66333 R6 2.01488 0.00778 0.00053 0.01431 0.01484 2.02972 R7 2.82648 0.06939 -0.03919 0.20934 0.16980 2.99628 R8 2.44398 -0.06710 -0.01605 -0.10260 -0.11864 2.32534 R9 2.92508 -0.01710 -0.00288 -0.03115 -0.03384 2.89124 R10 2.01872 0.00233 0.00055 0.00311 0.00366 2.02239 R11 3.08731 -0.02751 -0.00602 -0.04875 -0.05459 3.03272 R12 2.06075 -0.00408 -0.00039 -0.00746 -0.00786 2.05290 R13 2.06326 -0.00288 -0.00053 -0.00451 -0.00504 2.05821 R14 2.92177 -0.01658 -0.00275 -0.03031 -0.03287 2.88890 R15 2.06274 -0.00275 -0.00051 -0.00430 -0.00481 2.05793 R16 2.06227 -0.00460 -0.00045 -0.00838 -0.00883 2.05344 R17 2.01832 0.00234 0.00057 0.00308 0.00365 2.02197 A1 2.17900 -0.00526 -0.00205 -0.00516 -0.00725 2.17175 A2 2.10173 0.00397 0.00130 -0.00627 -0.00544 2.09629 A3 1.69896 -0.00407 -0.00732 -0.00785 -0.01521 1.68375 A4 1.97980 0.00288 0.00205 0.02015 0.02195 2.00175 A5 1.84974 0.00758 0.00028 0.00963 0.01028 1.86002 A6 1.33405 -0.00910 0.00083 -0.04107 -0.04026 1.29379 A7 2.18327 -0.00552 -0.00222 -0.00614 -0.00841 2.17485 A8 1.69579 -0.00399 -0.00708 -0.00760 -0.01464 1.68115 A9 2.09491 0.00430 0.00155 -0.00480 -0.00376 2.09115 A10 1.85650 0.00777 0.00036 0.01027 0.01097 1.86748 A11 1.98248 0.00279 0.00196 0.01979 0.02153 2.00401 A12 1.32769 -0.00926 0.00061 -0.04258 -0.04202 1.28567 A13 2.10642 0.01436 0.00293 0.02964 0.03288 2.13930 A14 2.09060 -0.00536 -0.00027 -0.01574 -0.01612 2.07448 A15 2.08143 -0.00907 -0.00236 -0.01617 -0.01874 2.06269 A16 2.15540 -0.01482 -0.00770 -0.01026 -0.01745 2.13796 A17 1.87493 0.00208 0.00156 0.00570 0.00671 1.88164 A18 1.84926 0.00885 0.00261 0.01045 0.01328 1.86255 A19 1.87782 0.00624 0.00082 -0.00687 -0.00587 1.87195 A20 1.80960 0.00180 0.00322 0.01251 0.01532 1.82493 A21 1.88197 -0.00356 0.00013 -0.01249 -0.01222 1.86976 A22 2.14579 -0.01350 -0.00733 -0.00734 -0.01413 2.13166 A23 1.81292 0.00111 0.00310 0.01039 0.01305 1.82596 A24 1.87585 0.00626 0.00089 -0.00645 -0.00538 1.87047 A25 1.85223 0.00881 0.00251 0.01070 0.01340 1.86563 A26 1.88146 0.00118 0.00129 0.00351 0.00425 1.88571 A27 1.88139 -0.00333 0.00015 -0.01181 -0.01152 1.86987 A28 2.10156 0.01446 0.00311 0.02920 0.03265 2.13421 A29 2.09375 -0.00606 -0.00039 -0.01785 -0.01836 2.07539 A30 2.08315 -0.00847 -0.00242 -0.01367 -0.01632 2.06683 A31 1.80720 0.00901 -0.00085 0.04027 0.03955 1.84674 A32 1.80881 0.00943 -0.00020 0.04191 0.04188 1.85068 D1 3.05944 -0.00666 0.00372 -0.03674 -0.03297 3.02647 D2 0.02278 -0.00540 -0.00092 -0.01021 -0.01128 0.01150 D3 -0.32454 0.00214 0.01323 0.01185 0.02473 -0.29980 D4 2.92198 0.00340 0.00858 0.03838 0.04642 2.96841 D5 1.04636 -0.01069 0.00976 -0.04036 -0.03051 1.01586 D6 -1.99030 -0.00943 0.00511 -0.01383 -0.00882 -1.99912 D7 1.51193 -0.00883 -0.00434 -0.03758 -0.04187 1.47006 D8 -1.84603 -0.00209 0.00390 0.00291 0.00701 -1.83902 D9 -0.06967 0.00224 0.00425 -0.00575 -0.00166 -0.07133 D10 -2.00694 -0.00319 -0.00798 0.02137 0.01312 -1.99383 D11 2.01589 0.00156 -0.00273 0.02699 0.02437 2.04026 D12 0.08063 0.00162 -0.00503 0.01607 0.01143 0.09206 D13 3.05381 -0.00666 0.00393 -0.03639 -0.03243 3.02139 D14 0.01740 -0.00534 -0.00072 -0.01018 -0.01102 0.00637 D15 1.03249 -0.01086 0.00982 -0.04053 -0.03066 1.00183 D16 -2.00392 -0.00954 0.00517 -0.01432 -0.00926 -2.01318 D17 -0.32918 0.00206 0.01338 0.01297 0.02602 -0.30316 D18 2.91759 0.00338 0.00873 0.03918 0.04742 2.96501 D19 -2.00078 -0.00362 -0.00827 0.01948 0.01094 -1.98984 D20 2.01607 0.00133 -0.00287 0.02586 0.02307 2.03914 D21 0.08039 0.00161 -0.00502 0.01594 0.01128 0.09167 D22 1.50626 -0.00888 -0.00428 -0.03811 -0.04241 1.46385 D23 -1.85043 -0.00225 0.00389 0.00286 0.00695 -1.84349 D24 -0.06954 0.00222 0.00423 -0.00575 -0.00171 -0.07125 D25 -0.01826 -0.00711 0.00061 -0.00212 -0.00204 -0.02030 D26 2.18057 -0.00856 -0.00295 -0.01524 -0.01866 2.16191 D27 -2.09452 -0.00742 -0.00069 -0.02189 -0.02309 -2.11761 D28 3.01871 -0.00821 0.00528 -0.02819 -0.02318 2.99553 D29 -1.06565 -0.00966 0.00172 -0.04131 -0.03980 -1.10545 D30 0.94245 -0.00852 0.00398 -0.04796 -0.04423 0.89822 D31 -0.30883 -0.01091 -0.00362 -0.03951 -0.04375 -0.35258 D32 1.78665 -0.00684 -0.00251 -0.02051 -0.02335 1.76331 D33 -2.50568 -0.00751 -0.00045 -0.03174 -0.03265 -2.53833 D34 -2.50640 -0.00763 -0.00042 -0.03184 -0.03273 -2.53914 D35 -0.41092 -0.00356 0.00069 -0.01284 -0.01233 -0.42325 D36 1.57993 -0.00423 0.00275 -0.02406 -0.02163 1.55830 D37 1.78598 -0.00699 -0.00248 -0.02068 -0.02350 1.76248 D38 -2.40172 -0.00292 -0.00137 -0.00169 -0.00309 -2.40482 D39 -0.41087 -0.00359 0.00069 -0.01291 -0.01240 -0.42327 D40 -0.03094 -0.00721 0.00045 -0.00258 -0.00266 -0.03360 D41 3.00636 -0.00833 0.00511 -0.02921 -0.02439 2.98197 D42 -2.10783 -0.00736 -0.00083 -0.02146 -0.02281 -2.13063 D43 0.92947 -0.00848 0.00383 -0.04809 -0.04453 0.88494 D44 2.16344 -0.00842 -0.00295 -0.01478 -0.01819 2.14525 D45 -1.08245 -0.00954 0.00171 -0.04142 -0.03992 -1.12237 Item Value Threshold Converged? Maximum Force 0.132390 0.000450 NO RMS Force 0.024882 0.000300 NO Maximum Displacement 0.137883 0.001800 NO RMS Displacement 0.042813 0.001200 NO Predicted change in Energy=-5.492890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059813 2.595018 2.513688 2 6 0 -0.418807 4.579550 1.663059 3 6 0 0.200429 4.335647 0.420725 4 6 0 -0.141039 3.121670 -0.445585 5 6 0 -1.212390 2.014953 0.004868 6 6 0 -1.625362 1.829900 1.465093 7 1 0 -1.393412 2.566783 3.534307 8 1 0 -0.132416 5.358394 2.344992 9 1 0 1.019061 4.956359 0.120912 10 1 0 -0.445401 3.485851 -1.422766 11 1 0 -2.115447 2.264643 -0.550184 12 1 0 -2.448051 1.181534 1.683403 13 1 0 -0.011189 3.202331 2.334716 14 1 0 -1.470969 4.007177 1.945042 15 1 0 -0.861008 1.057267 -0.369478 16 1 0 0.785087 2.565597 -0.584663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.252293 0.000000 3 C 2.999748 1.409374 0.000000 4 C 3.143056 2.578555 1.529978 0.000000 5 C 2.579521 3.155397 2.748566 1.604844 0.000000 6 C 1.415910 3.009243 3.271542 2.742732 1.528741 7 H 1.074128 2.915931 3.919643 4.209024 3.576902 8 H 2.919721 1.074082 2.204450 3.576357 4.221507 9 H 3.952597 2.141884 1.070201 2.243398 3.693874 10 H 4.082494 3.274019 2.130190 1.086346 2.188596 11 H 3.257426 3.624338 3.254997 2.154930 1.089009 12 H 2.148142 3.957873 4.307810 3.690396 2.244755 13 H 1.224938 1.585562 2.234400 2.784499 2.877663 14 H 1.576895 1.230517 2.285828 2.875402 2.792865 15 H 3.273660 4.090627 3.535371 2.187672 1.086631 16 H 3.606147 3.249249 2.117948 1.089160 2.154222 6 7 8 9 10 6 C 0.000000 7 H 2.208721 0.000000 8 H 3.931079 3.285981 0.000000 9 H 4.309820 4.814703 2.536546 0.000000 10 H 3.531886 5.129912 4.219050 2.586501 0.000000 11 H 2.119087 4.158809 4.678222 4.185791 2.245396 12 H 1.069978 2.541068 4.821413 5.358316 4.355315 13 H 2.290277 1.937391 2.159493 3.006485 3.793098 14 H 2.234888 2.146278 1.943572 3.229342 3.558891 15 H 2.132335 4.219199 5.137986 4.356382 2.679584 16 H 3.248541 4.659590 4.150230 2.503661 1.750253 11 12 13 14 15 11 H 0.000000 12 H 2.504528 0.000000 13 H 3.691857 3.232047 0.000000 14 H 3.110938 3.001233 1.711894 0.000000 15 H 1.750437 2.597781 3.554738 3.798819 0.000000 16 H 2.916310 4.184846 3.092290 3.683389 2.242988 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 -1.061444 1.281359 0.308217 2 6 0 1.105349 1.251686 -0.305747 3 6 0 1.634173 -0.007559 0.042079 4 6 0 0.770191 -1.266889 0.134016 5 6 0 -0.812336 -1.248081 -0.132026 6 6 0 -1.635824 0.037163 -0.047968 7 1 0 -1.581695 2.220674 0.280355 8 1 0 1.656123 2.173392 -0.278196 9 1 0 2.652944 -0.068910 0.364061 10 1 0 1.199436 -2.013408 -0.528258 11 1 0 -0.925275 -1.630572 -1.145379 12 1 0 -2.652934 0.012872 -0.379253 13 1 0 0.031914 1.318135 0.859297 14 1 0 0.005252 1.323443 -0.852381 15 1 0 -1.258867 -1.978294 0.537427 16 1 0 0.872447 -1.643407 1.150898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527692 3.6253156 2.1532250 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4460555452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.512832189 A.U. after 14 cycles Convg = 0.2158D-08 -V/T = 2.0037 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 0.044984036 -0.102571621 -0.041503376 2 6 -0.044295738 0.037473947 -0.101332115 3 6 -0.052064578 0.005518902 0.082357084 4 6 0.003959594 -0.006603066 0.007904137 5 6 -0.003939539 0.010734461 0.000179542 6 6 0.050668582 0.059958605 0.065036809 7 1 -0.005294910 -0.003315209 -0.000486166 8 1 0.005217075 0.002136169 -0.002657751 9 1 0.006602782 -0.004510623 -0.000023603 10 1 0.000220784 -0.003965704 -0.000854810 11 1 -0.001174500 -0.004791411 0.001800060 12 1 -0.006376828 0.002952429 -0.003412259 13 1 -0.056094492 -0.080380327 0.032651873 14 1 0.056679650 0.080636263 -0.034102569 15 1 -0.000259138 0.002063971 -0.003223563 16 1 0.001167220 0.004663215 -0.002333295 ------------------------------------------------------------------- Cartesian Forces: Max 0.102571621 RMS 0.038164148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091151936 RMS 0.019480187 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.51D-02 DEPred=-5.49D-02 R= 1.55D+00 SS= 1.41D+00 RLast= 4.26D-01 DXNew= 8.4853D-01 1.2787D+00 Trust test= 1.55D+00 RLast= 4.26D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.01434 0.01910 0.01996 0.02558 Eigenvalues --- 0.03031 0.03193 0.03959 0.04368 0.05193 Eigenvalues --- 0.05328 0.05541 0.06246 0.07065 0.10635 Eigenvalues --- 0.10723 0.10776 0.11021 0.12341 0.13096 Eigenvalues --- 0.13368 0.15489 0.15848 0.16097 0.19929 Eigenvalues --- 0.21809 0.21942 0.26975 0.29501 0.31077 Eigenvalues --- 0.31377 0.35372 0.35420 0.35442 0.35505 Eigenvalues --- 0.36521 0.36523 0.36800 0.37183 0.37892 Eigenvalues --- 0.56792 0.596921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85484465D-02 EMin= 4.17775717D-03 Quartic linear search produced a step of 1.71446. Iteration 1 RMS(Cart)= 0.06039190 RMS(Int)= 0.03824828 Iteration 2 RMS(Cart)= 0.03201115 RMS(Int)= 0.00305693 Iteration 3 RMS(Cart)= 0.00253077 RMS(Int)= 0.00176211 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00176211 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67568 -0.09115 -0.26406 -0.02778 -0.29218 2.38350 R2 2.02981 0.00127 0.02613 -0.02853 -0.00240 2.02741 R3 2.31480 -0.06228 -0.20557 -0.09879 -0.30525 2.00955 R4 2.97990 0.06587 0.28301 0.14795 0.42959 3.40949 R5 2.66333 -0.08677 -0.25805 -0.01822 -0.27662 2.38671 R6 2.02972 0.00125 0.02544 -0.02765 -0.00221 2.02751 R7 2.99628 0.06582 0.29111 0.14480 0.43358 3.42986 R8 2.32534 -0.06293 -0.20341 -0.10337 -0.30758 2.01776 R9 2.89124 -0.00663 -0.05802 0.04795 -0.00834 2.88290 R10 2.02239 0.00244 0.00628 0.00562 0.01190 2.03429 R11 3.03272 -0.01469 -0.09360 0.05591 -0.03512 2.99759 R12 2.05290 -0.00062 -0.01347 0.01550 0.00203 2.05492 R13 2.05821 -0.00109 -0.00865 0.00643 -0.00222 2.05599 R14 2.88890 -0.00620 -0.05635 0.04720 -0.00741 2.88149 R15 2.05793 -0.00104 -0.00825 0.00614 -0.00212 2.05581 R16 2.05344 -0.00079 -0.01514 0.01683 0.00169 2.05513 R17 2.02197 0.00242 0.00625 0.00543 0.01168 2.03365 A1 2.17175 -0.00517 -0.01243 -0.00665 -0.01833 2.15342 A2 2.09629 0.00378 -0.00932 0.01611 0.00202 2.09831 A3 1.68375 -0.00301 -0.02608 -0.00178 -0.02780 1.65595 A4 2.00175 0.00256 0.03763 -0.01900 0.02018 2.02193 A5 1.86002 0.00763 0.01763 0.06970 0.08722 1.94724 A6 1.29379 -0.00995 -0.06902 -0.01476 -0.08260 1.21119 A7 2.17485 -0.00523 -0.01443 -0.00496 -0.01862 2.15623 A8 1.68115 -0.00321 -0.02510 -0.00520 -0.02984 1.65131 A9 2.09115 0.00387 -0.00645 0.01418 0.00264 2.09379 A10 1.86748 0.00780 0.01882 0.06976 0.08843 1.95590 A11 2.00401 0.00251 0.03691 -0.01853 0.02015 2.02416 A12 1.28567 -0.00983 -0.07204 -0.01268 -0.08405 1.20162 A13 2.13930 0.01026 0.05636 -0.01116 0.04378 2.18308 A14 2.07448 -0.00072 -0.02763 0.05935 0.03019 2.10468 A15 2.06269 -0.00952 -0.03212 -0.03369 -0.06753 1.99517 A16 2.13796 -0.01059 -0.02991 0.00279 -0.02300 2.11496 A17 1.88164 0.00037 0.01150 -0.01244 -0.00388 1.87776 A18 1.86255 0.00600 0.02278 -0.03248 -0.00928 1.85327 A19 1.87195 0.00556 -0.01006 0.04718 0.03696 1.90891 A20 1.82493 0.00189 0.02627 -0.02068 0.00309 1.82802 A21 1.86976 -0.00275 -0.02095 0.01718 -0.00351 1.86624 A22 2.13166 -0.00979 -0.02423 -0.00104 -0.02107 2.11059 A23 1.82596 0.00161 0.02237 -0.01587 0.00383 1.82979 A24 1.87047 0.00557 -0.00922 0.04740 0.03806 1.90853 A25 1.86563 0.00585 0.02298 -0.03443 -0.01107 1.85457 A26 1.88571 -0.00017 0.00728 -0.00993 -0.00559 1.88012 A27 1.86987 -0.00264 -0.01975 0.01555 -0.00396 1.86591 A28 2.13421 0.01083 0.05598 -0.00887 0.04568 2.17989 A29 2.07539 -0.00126 -0.03148 0.06295 0.02981 2.10520 A30 2.06683 -0.00955 -0.02798 -0.03913 -0.06895 1.99788 A31 1.84674 0.00964 0.06780 0.01423 0.08095 1.92769 A32 1.85068 0.01015 0.07180 0.01507 0.08597 1.93665 D1 3.02647 -0.00464 -0.05653 0.09809 0.04311 3.06958 D2 0.01150 -0.00418 -0.01935 -0.03890 -0.06025 -0.04875 D3 -0.29980 0.00361 0.04240 0.03106 0.07362 -0.22618 D4 2.96841 0.00407 0.07959 -0.10593 -0.02974 2.93867 D5 1.01586 -0.00974 -0.05230 0.01243 -0.03847 0.97739 D6 -1.99912 -0.00928 -0.01512 -0.12456 -0.14182 -2.14094 D7 1.47006 -0.00887 -0.07179 -0.00192 -0.07485 1.39521 D8 -1.83902 -0.00221 0.01203 -0.06187 -0.05033 -1.88935 D9 -0.07133 0.00171 -0.00284 0.01376 0.00985 -0.06147 D10 -1.99383 -0.00270 0.02249 -0.02686 -0.00445 -1.99828 D11 2.04026 0.00154 0.04178 -0.04548 -0.00453 2.03573 D12 0.09206 0.00233 0.01960 -0.00918 0.01291 0.10497 D13 3.02139 -0.00470 -0.05559 0.09670 0.04266 3.06404 D14 0.00637 -0.00417 -0.01890 -0.03724 -0.05798 -0.05161 D15 1.00183 -0.00980 -0.05257 0.01270 -0.03875 0.96308 D16 -2.01318 -0.00927 -0.01587 -0.12123 -0.13939 -2.15257 D17 -0.30316 0.00351 0.04460 0.03084 0.07592 -0.22724 D18 2.96501 0.00404 0.08130 -0.10309 -0.02471 2.94029 D19 -1.98984 -0.00296 0.01876 -0.02578 -0.00721 -1.99705 D20 2.03914 0.00138 0.03955 -0.04505 -0.00648 2.03266 D21 0.09167 0.00232 0.01934 -0.00909 0.01271 0.10438 D22 1.46385 -0.00911 -0.07271 -0.00445 -0.07855 1.38530 D23 -1.84349 -0.00249 0.01191 -0.06312 -0.05152 -1.89501 D24 -0.07125 0.00168 -0.00293 0.01363 0.00959 -0.06165 D25 -0.02030 -0.00681 -0.00350 -0.08381 -0.08781 -0.10811 D26 2.16191 -0.00726 -0.03199 -0.02542 -0.05757 2.10434 D27 -2.11761 -0.00730 -0.03959 -0.02755 -0.06793 -2.18554 D28 2.99553 -0.00675 -0.03974 0.05567 0.01345 3.00897 D29 -1.10545 -0.00719 -0.06823 0.11407 0.04369 -1.06175 D30 0.89822 -0.00723 -0.07583 0.11194 0.03333 0.93154 D31 -0.35258 -0.00915 -0.07501 0.08419 0.00638 -0.34621 D32 1.76331 -0.00644 -0.04002 0.02228 -0.01928 1.74403 D33 -2.53833 -0.00636 -0.05597 0.05253 -0.00544 -2.54377 D34 -2.53914 -0.00644 -0.05612 0.05269 -0.00538 -2.54452 D35 -0.42325 -0.00373 -0.02113 -0.00921 -0.03104 -0.45429 D36 1.55830 -0.00364 -0.03708 0.02103 -0.01720 1.54110 D37 1.76248 -0.00652 -0.04029 0.02291 -0.01886 1.74362 D38 -2.40482 -0.00380 -0.00530 -0.03899 -0.04451 -2.44933 D39 -0.42327 -0.00372 -0.02125 -0.00875 -0.03067 -0.45394 D40 -0.03360 -0.00682 -0.00457 -0.08305 -0.08822 -0.12182 D41 2.98197 -0.00671 -0.04182 0.06038 0.01581 2.99778 D42 -2.13063 -0.00732 -0.03910 -0.02930 -0.06919 -2.19982 D43 0.88494 -0.00721 -0.07635 0.11413 0.03484 0.91978 D44 2.14525 -0.00711 -0.03118 -0.02524 -0.05652 2.08873 D45 -1.12237 -0.00700 -0.06843 0.11819 0.04751 -1.07486 Item Value Threshold Converged? Maximum Force 0.091152 0.000450 NO RMS Force 0.019480 0.000300 NO Maximum Displacement 0.367554 0.001800 NO RMS Displacement 0.091125 0.001200 NO Predicted change in Energy=-1.275179D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046521 2.489086 2.477180 2 6 0 -0.431158 4.624194 1.562663 3 6 0 0.166346 4.338319 0.487296 4 6 0 -0.151107 3.138569 -0.399929 5 6 0 -1.202896 2.039777 0.050193 6 6 0 -1.592179 1.881490 1.515960 7 1 0 -1.381548 2.408067 3.493162 8 1 0 -0.143148 5.435155 2.203389 9 1 0 0.984669 4.944035 0.137570 10 1 0 -0.424382 3.518842 -1.381354 11 1 0 -2.116942 2.294518 -0.481907 12 1 0 -2.411151 1.205169 1.689143 13 1 0 -0.129758 3.007830 2.331272 14 1 0 -1.349077 4.137262 1.808454 15 1 0 -0.885249 1.065896 -0.315004 16 1 0 0.783374 2.594465 -0.519959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402852 0.000000 3 C 2.974954 1.262993 0.000000 4 C 3.082427 2.477354 1.525564 0.000000 5 C 2.473175 3.092306 2.710937 1.586258 0.000000 6 C 1.261293 2.978687 3.191641 2.706948 1.524817 7 H 1.072859 3.088897 3.893210 4.147744 3.467216 8 H 3.093602 1.072911 2.060052 3.471547 4.157874 9 H 3.953009 2.034147 1.076499 2.199681 3.637003 10 H 4.041749 3.144692 2.124230 1.087419 2.200692 11 H 3.152754 3.528389 3.214014 2.140947 1.087890 12 H 2.032648 3.952986 4.231378 3.634564 2.200592 13 H 1.063409 1.815002 2.293061 2.734412 2.700384 14 H 1.804223 1.067751 2.020493 2.703605 2.740856 15 H 3.138115 4.048866 3.529630 2.200489 1.087526 16 H 3.513184 3.151540 2.106256 1.087984 2.139631 6 7 8 9 10 6 C 0.000000 7 H 2.056934 0.000000 8 H 3.898819 3.515738 0.000000 9 H 4.233117 4.825983 2.404325 0.000000 10 H 3.526910 5.090274 4.074522 2.514702 0.000000 11 H 2.106523 4.044115 4.579332 4.125977 2.274365 12 H 1.076159 2.400318 4.827118 5.283757 4.327619 13 H 2.017932 1.810161 2.430729 3.131001 3.759192 14 H 2.287610 2.414417 1.815149 2.981460 3.378221 15 H 2.125411 4.068152 5.097396 4.329131 2.714119 16 H 3.208823 4.563635 4.042844 2.448131 1.747898 11 12 13 14 15 11 H 0.000000 12 H 2.446773 0.000000 13 H 3.517342 2.977695 0.000000 14 H 3.038268 3.120802 1.742325 0.000000 15 H 1.747694 2.522772 3.368182 3.762645 0.000000 16 H 2.916033 4.124956 3.022284 3.514125 2.272186 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 1.147940 -1.186779 0.327782 2 6 0 -1.164454 -1.179351 -0.325270 3 6 0 -1.594618 -0.061836 0.076317 4 6 0 -0.770215 1.219622 0.150948 5 6 0 0.787219 1.212846 -0.149999 6 6 0 1.593081 -0.079796 -0.081238 7 1 0 1.716871 -2.096108 0.306240 8 1 0 -1.745596 -2.080977 -0.303277 9 1 0 -2.607955 0.042120 0.424442 10 1 0 -1.256249 1.960202 -0.479760 11 1 0 0.874882 1.572369 -1.173016 12 1 0 2.604889 0.006203 -0.437561 13 1 0 0.220684 -1.232207 0.846408 14 1 0 -0.229087 -1.238204 -0.836852 15 1 0 1.280275 1.944562 0.485768 16 1 0 -0.852432 1.573812 1.176374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9437639 3.5923067 2.2365212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1926274349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.603687519 A.U. after 12 cycles Convg = 0.7844D-08 -V/T = 1.9988 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 0.052244571 -0.023174590 0.085875330 2 6 -0.056921886 0.074599481 0.037472144 3 6 0.034059882 -0.019134552 -0.069156708 4 6 0.010058567 -0.010615439 0.005762851 5 6 -0.010250891 0.011391987 -0.004580190 6 6 -0.031600429 -0.040073524 -0.064619909 7 1 -0.002288653 -0.002270166 0.002148282 8 1 0.002162751 0.003257928 -0.000499265 9 1 0.005576273 -0.005772622 0.001707333 10 1 -0.001542558 -0.005359767 0.000266174 11 1 -0.002101774 -0.005266951 0.000943006 12 1 -0.005632595 0.004955912 -0.003412802 13 1 -0.002259657 -0.019980943 0.017839194 14 1 0.004624692 0.029124371 -0.002982783 15 1 0.001612670 0.003840649 -0.003532619 16 1 0.002259036 0.004478228 -0.003230039 ------------------------------------------------------------------- Cartesian Forces: Max 0.085875330 RMS 0.027514770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.085715012 RMS 0.014320813 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.09D-02 DEPred=-1.28D-01 R= 7.12D-01 SS= 1.41D+00 RLast= 9.57D-01 DXNew= 1.4270D+00 2.8718D+00 Trust test= 7.12D-01 RLast= 9.57D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.01452 0.01970 0.02055 0.02634 Eigenvalues --- 0.03059 0.03265 0.03984 0.04298 0.04779 Eigenvalues --- 0.05312 0.05571 0.05727 0.09143 0.10520 Eigenvalues --- 0.10606 0.10989 0.11113 0.12282 0.12975 Eigenvalues --- 0.13856 0.15280 0.15995 0.16199 0.19664 Eigenvalues --- 0.22014 0.26868 0.28541 0.29446 0.31016 Eigenvalues --- 0.31642 0.35372 0.35424 0.35442 0.35509 Eigenvalues --- 0.36521 0.36522 0.36800 0.36800 0.37246 Eigenvalues --- 0.59378 0.778111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95162851D-02 EMin= 4.23880033D-03 Quartic linear search produced a step of -0.03377. Iteration 1 RMS(Cart)= 0.04816355 RMS(Int)= 0.00993004 Iteration 2 RMS(Cart)= 0.00863688 RMS(Int)= 0.00072224 Iteration 3 RMS(Cart)= 0.00002491 RMS(Int)= 0.00072197 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38350 0.08572 0.00987 0.08113 0.09087 2.47437 R2 2.02741 0.00292 0.00008 0.01402 0.01410 2.04151 R3 2.00955 0.00114 0.01031 -0.00590 0.00449 2.01405 R4 3.40949 0.04197 -0.01451 0.28439 0.27034 3.67983 R5 2.38671 0.08292 0.00934 0.07602 0.08520 2.47191 R6 2.02751 0.00274 0.00007 0.01338 0.01346 2.04096 R7 3.42986 0.04117 -0.01464 0.28261 0.26824 3.69809 R8 2.01776 -0.00123 0.01039 -0.01009 0.00034 2.01810 R9 2.88290 0.00521 0.00028 -0.00539 -0.00540 2.87750 R10 2.03429 0.00044 -0.00040 0.00185 0.00145 2.03574 R11 2.99759 0.00339 0.00119 -0.01751 -0.01655 2.98104 R12 2.05492 -0.00173 -0.00007 -0.00755 -0.00762 2.04730 R13 2.05599 0.00006 0.00008 -0.00166 -0.00158 2.05441 R14 2.88149 0.00511 0.00025 -0.00491 -0.00491 2.87657 R15 2.05581 0.00007 0.00007 -0.00153 -0.00146 2.05436 R16 2.05513 -0.00178 -0.00006 -0.00812 -0.00818 2.04694 R17 2.03365 0.00062 -0.00039 0.00222 0.00183 2.03548 A1 2.15342 0.00500 0.00062 0.00636 0.00627 2.15968 A2 2.09831 -0.00816 -0.00007 -0.01301 -0.01569 2.08262 A3 1.65595 -0.00734 0.00094 -0.05450 -0.05305 1.60289 A4 2.02193 0.00414 -0.00068 0.01965 0.01795 2.03987 A5 1.94724 0.00291 -0.00295 0.01987 0.01669 1.96393 A6 1.21119 -0.00439 0.00279 -0.05161 -0.04917 1.16202 A7 2.15623 0.00459 0.00063 0.00381 0.00379 2.16002 A8 1.65131 -0.00741 0.00101 -0.05402 -0.05233 1.59899 A9 2.09379 -0.00776 -0.00009 -0.01041 -0.01307 2.08072 A10 1.95590 0.00275 -0.00299 0.02073 0.01742 1.97332 A11 2.02416 0.00409 -0.00068 0.01898 0.01736 2.04152 A12 1.20162 -0.00373 0.00284 -0.05003 -0.04764 1.15398 A13 2.18308 0.00019 -0.00148 0.01726 0.01459 2.19767 A14 2.10468 0.00263 -0.00102 0.00424 0.00386 2.10854 A15 1.99517 -0.00283 0.00228 -0.02160 -0.01864 1.97653 A16 2.11496 0.00853 0.00078 0.01539 0.01433 2.12929 A17 1.87776 -0.00105 0.00013 -0.00129 -0.00086 1.87689 A18 1.85327 -0.00278 0.00031 0.00879 0.00858 1.86185 A19 1.90891 -0.00750 -0.00125 -0.04374 -0.04448 1.86443 A20 1.82802 0.00283 -0.00010 0.03453 0.03440 1.86242 A21 1.86624 -0.00059 0.00012 -0.01438 -0.01393 1.85231 A22 2.11059 0.00861 0.00071 0.01719 0.01614 2.12673 A23 1.82979 0.00246 -0.00013 0.03230 0.03206 1.86185 A24 1.90853 -0.00724 -0.00129 -0.04294 -0.04371 1.86482 A25 1.85457 -0.00265 0.00037 0.00961 0.00943 1.86400 A26 1.88012 -0.00123 0.00019 -0.00326 -0.00274 1.87737 A27 1.86591 -0.00050 0.00013 -0.01359 -0.01316 1.85275 A28 2.17989 -0.00037 -0.00154 0.01617 0.01351 2.19340 A29 2.10520 0.00299 -0.00101 0.00383 0.00343 2.10863 A30 1.99788 -0.00263 0.00233 -0.02011 -0.01714 1.98074 A31 1.92769 0.00363 -0.00273 0.04816 0.04555 1.97324 A32 1.93665 0.00433 -0.00290 0.04943 0.04653 1.98318 D1 3.06958 -0.00032 -0.00146 -0.01428 -0.01490 3.05468 D2 -0.04875 0.00043 0.00203 -0.00775 -0.00512 -0.05387 D3 -0.22618 0.00784 -0.00249 0.09180 0.08942 -0.13677 D4 2.93867 0.00859 0.00100 0.09833 0.09920 3.03787 D5 0.97739 -0.00052 0.00130 0.00117 0.00315 0.98053 D6 -2.14094 0.00022 0.00479 0.00770 0.01293 -2.12801 D7 1.39521 -0.00863 0.00253 -0.11268 -0.10873 1.28648 D8 -1.88935 -0.00088 0.00170 -0.01519 -0.01224 -1.90159 D9 -0.06147 -0.00041 -0.00033 -0.01840 -0.01820 -0.07967 D10 -1.99828 0.00747 0.00015 0.02743 0.02749 -1.97078 D11 2.03573 0.00467 0.00015 0.04298 0.04358 2.07930 D12 0.10497 0.00206 -0.00044 0.04080 0.04202 0.14699 D13 3.06404 -0.00001 -0.00144 -0.01194 -0.01249 3.05155 D14 -0.05161 0.00059 0.00196 -0.00652 -0.00391 -0.05552 D15 0.96308 0.00026 0.00131 0.00348 0.00532 0.96840 D16 -2.15257 0.00086 0.00471 0.00891 0.01390 -2.13867 D17 -0.22724 0.00784 -0.00256 0.09198 0.08969 -0.13756 D18 2.94029 0.00844 0.00083 0.09741 0.09827 3.03856 D19 -1.99705 0.00694 0.00024 0.02346 0.02374 -1.97331 D20 2.03266 0.00476 0.00022 0.04180 0.04247 2.07512 D21 0.10438 0.00202 -0.00043 0.04057 0.04177 0.14615 D22 1.38530 -0.00846 0.00265 -0.11246 -0.10856 1.27674 D23 -1.89501 -0.00104 0.00174 -0.01720 -0.01417 -1.90918 D24 -0.06165 -0.00049 -0.00032 -0.01864 -0.01848 -0.08013 D25 -0.10811 0.00314 0.00297 0.01399 0.01700 -0.09112 D26 2.10434 -0.00151 0.00194 -0.03741 -0.03582 2.06852 D27 -2.18554 -0.00400 0.00229 -0.05027 -0.04810 -2.23364 D28 3.00897 0.00264 -0.00045 0.00916 0.00923 3.01821 D29 -1.06175 -0.00201 -0.00148 -0.04223 -0.04358 -1.10534 D30 0.93154 -0.00450 -0.00113 -0.05510 -0.05586 0.87568 D31 -0.34621 -0.00619 -0.00022 -0.10340 -0.10420 -0.45041 D32 1.74403 -0.00207 0.00065 -0.05226 -0.05163 1.69239 D33 -2.54377 -0.00467 0.00018 -0.07090 -0.07105 -2.61482 D34 -2.54452 -0.00458 0.00018 -0.07110 -0.07127 -2.61578 D35 -0.45429 -0.00046 0.00105 -0.01996 -0.01870 -0.47298 D36 1.54110 -0.00305 0.00058 -0.03859 -0.03811 1.50299 D37 1.74362 -0.00197 0.00064 -0.05241 -0.05178 1.69185 D38 -2.44933 0.00214 0.00150 -0.00127 0.00079 -2.44854 D39 -0.45394 -0.00045 0.00104 -0.01991 -0.01862 -0.47256 D40 -0.12182 0.00285 0.00298 0.01365 0.01664 -0.10518 D41 2.99778 0.00221 -0.00053 0.00773 0.00769 3.00547 D42 -2.19982 -0.00395 0.00234 -0.04933 -0.04715 -2.24698 D43 0.91978 -0.00459 -0.00118 -0.05525 -0.05610 0.86367 D44 2.08873 -0.00152 0.00191 -0.03685 -0.03529 2.05343 D45 -1.07486 -0.00216 -0.00160 -0.04277 -0.04424 -1.11910 Item Value Threshold Converged? Maximum Force 0.085715 0.000450 NO RMS Force 0.014321 0.000300 NO Maximum Displacement 0.218077 0.001800 NO RMS Displacement 0.053862 0.001200 NO Predicted change in Energy=-3.200566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017755 2.412543 2.535370 2 6 0 -0.461295 4.715948 1.543392 3 6 0 0.172700 4.351744 0.458736 4 6 0 -0.135096 3.122575 -0.385683 5 6 0 -1.219038 2.061246 0.046934 6 6 0 -1.598785 1.849704 1.505764 7 1 0 -1.361433 2.300875 3.553458 8 1 0 -0.163705 5.550557 2.160916 9 1 0 1.015855 4.916087 0.096643 10 1 0 -0.410864 3.466959 -1.375167 11 1 0 -2.133881 2.316258 -0.482081 12 1 0 -2.441677 1.192448 1.638996 13 1 0 -0.128924 2.981525 2.386568 14 1 0 -1.349777 4.195895 1.827329 15 1 0 -0.898215 1.105513 -0.349249 16 1 0 0.801162 2.582800 -0.503799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.568919 0.000000 3 C 3.080599 1.308079 0.000000 4 C 3.133015 2.523207 1.522708 0.000000 5 C 2.521158 3.140224 2.711623 1.577500 0.000000 6 C 1.309378 3.083935 3.239542 2.709272 1.522217 7 H 1.080319 3.268516 4.017080 4.206653 3.517586 8 H 3.273645 1.080031 2.108966 3.518676 4.214017 9 H 4.043599 2.077284 1.077267 2.184951 3.625925 10 H 4.095413 3.174981 2.118157 1.083387 2.156744 11 H 3.218698 3.557893 3.216933 2.157448 1.087118 12 H 2.078382 4.043032 4.267216 3.625607 2.187309 13 H 1.065787 1.956947 2.384327 2.775844 2.740283 14 H 1.947282 1.067931 2.053112 2.743153 2.782738 15 H 3.169171 4.099785 3.512509 2.156900 1.083196 16 H 3.545983 3.214826 2.109645 1.087147 2.157900 6 7 8 9 10 6 C 0.000000 7 H 2.110200 0.000000 8 H 4.023057 3.732849 0.000000 9 H 4.269036 4.943724 2.460719 0.000000 10 H 3.510902 5.153123 4.111733 2.510323 0.000000 11 H 2.110812 4.108831 4.618194 4.124908 2.256215 12 H 1.077127 2.461849 4.945166 5.310260 4.287514 13 H 2.053613 1.828659 2.579158 3.208864 3.803391 14 H 2.381181 2.563350 1.831162 3.018305 3.415975 15 H 2.117946 4.107869 5.157407 4.287535 2.620390 16 H 3.214891 4.606261 4.103566 2.418853 1.734943 11 12 13 14 15 11 H 0.000000 12 H 2.420053 0.000000 13 H 3.562525 3.018027 0.000000 14 H 3.079161 3.201314 1.810504 0.000000 15 H 1.735056 2.518522 3.405279 3.806819 0.000000 16 H 2.947202 4.128033 3.062395 3.558479 2.257022 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 1.222087 -1.205715 0.378233 2 6 0 -1.233686 -1.199783 -0.375749 3 6 0 -1.616634 -0.042349 0.098349 4 6 0 -0.760014 1.213255 0.189453 5 6 0 0.771680 1.209414 -0.187913 6 6 0 1.616569 -0.054012 -0.103882 7 1 0 1.821653 -2.104020 0.352574 8 1 0 -1.844286 -2.090298 -0.350888 9 1 0 -2.606868 0.088308 0.501920 10 1 0 -1.231236 1.974886 -0.420132 11 1 0 0.841482 1.566515 -1.212332 12 1 0 2.604780 0.062164 -0.516368 13 1 0 0.276887 -1.271097 0.866316 14 1 0 -0.282776 -1.277769 -0.855503 15 1 0 1.248388 1.962970 0.427080 16 1 0 -0.828038 1.563485 1.216390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8142953 3.4097460 2.1688072 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6802277672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.638891536 A.U. after 11 cycles Convg = 0.4729D-08 -V/T = 2.0008 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 0.013019275 -0.033562209 0.020956864 2 6 -0.015651135 0.036754846 -0.009031561 3 6 0.002869033 -0.003668599 -0.008819936 4 6 0.003380279 -0.006260176 0.005442563 5 6 -0.003667473 0.008261679 -0.001217707 6 6 -0.001290591 -0.003005780 -0.007163291 7 1 0.000084284 -0.003984645 -0.004775874 8 1 0.000131329 -0.000624760 -0.006116222 9 1 0.002190793 -0.002136379 0.003160329 10 1 0.000152415 -0.001175088 -0.002893749 11 1 -0.001214446 -0.001451993 0.001329843 12 1 -0.002234810 0.003715724 0.000306830 13 1 -0.001368032 -0.014238796 0.013477854 14 1 0.002375964 0.020966159 -0.001564786 15 1 0.000065175 -0.001477253 -0.002941630 16 1 0.001157940 0.001887269 -0.000149526 ------------------------------------------------------------------- Cartesian Forces: Max 0.036754846 RMS 0.009913239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026701835 RMS 0.004591400 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.52D-02 DEPred=-3.20D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 5.49D-01 DXNew= 2.4000D+00 1.6476D+00 Trust test= 1.10D+00 RLast= 5.49D-01 DXMaxT set to 1.65D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.01420 0.01988 0.02081 0.02496 Eigenvalues --- 0.03054 0.03211 0.03919 0.04304 0.04702 Eigenvalues --- 0.05209 0.05368 0.05489 0.07042 0.10756 Eigenvalues --- 0.10806 0.11032 0.11239 0.12232 0.13068 Eigenvalues --- 0.14291 0.15415 0.15991 0.16123 0.19621 Eigenvalues --- 0.21842 0.26913 0.28166 0.29445 0.31047 Eigenvalues --- 0.31538 0.35372 0.35439 0.35442 0.35556 Eigenvalues --- 0.36521 0.36524 0.36800 0.37712 0.37861 Eigenvalues --- 0.59296 0.834301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.83299616D-02 EMin= 4.29393460D-03 Quartic linear search produced a step of 1.11420. Iteration 1 RMS(Cart)= 0.07960837 RMS(Int)= 0.04344350 Iteration 2 RMS(Cart)= 0.02794052 RMS(Int)= 0.01273147 Iteration 3 RMS(Cart)= 0.01118709 RMS(Int)= 0.00343877 Iteration 4 RMS(Cart)= 0.00003668 RMS(Int)= 0.00343866 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00343866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47437 0.00760 0.10125 -0.09410 0.00678 2.48115 R2 2.04151 -0.00412 0.01571 -0.02390 -0.00820 2.03331 R3 2.01405 0.00068 0.00501 -0.02712 -0.02230 1.99175 R4 3.67983 0.02670 0.30122 0.20103 0.50193 4.18176 R5 2.47191 0.00942 0.09493 -0.08428 0.01010 2.48202 R6 2.04096 -0.00394 0.01499 -0.02282 -0.00783 2.03313 R7 3.69809 0.02623 0.29887 0.20080 0.49871 4.19680 R8 2.01810 -0.00059 0.00038 -0.02924 -0.02916 1.98893 R9 2.87750 0.00148 -0.00601 -0.00242 -0.00774 2.86976 R10 2.03574 -0.00047 0.00162 -0.00147 0.00014 2.03588 R11 2.98104 0.00011 -0.01844 -0.00946 -0.02650 2.95454 R12 2.04730 0.00223 -0.00849 0.01396 0.00547 2.05277 R13 2.05441 0.00008 -0.00176 0.00035 -0.00141 2.05300 R14 2.87657 0.00161 -0.00547 -0.00211 -0.00673 2.86985 R15 2.05436 0.00003 -0.00162 0.00013 -0.00150 2.05286 R16 2.04694 0.00240 -0.00912 0.01483 0.00571 2.05266 R17 2.03548 -0.00048 0.00204 -0.00187 0.00017 2.03565 A1 2.15968 -0.00054 0.00698 -0.02994 -0.02254 2.13714 A2 2.08262 -0.00212 -0.01748 0.02014 -0.01202 2.07060 A3 1.60289 -0.00359 -0.05911 -0.04036 -0.09900 1.50389 A4 2.03987 0.00281 0.02000 0.01212 0.02950 2.06938 A5 1.96393 0.00326 0.01859 0.04478 0.06262 2.02655 A6 1.16202 -0.00256 -0.05478 -0.03541 -0.08879 1.07323 A7 2.16002 -0.00055 0.00423 -0.02945 -0.02451 2.13551 A8 1.59899 -0.00368 -0.05830 -0.04015 -0.09728 1.50171 A9 2.08072 -0.00207 -0.01456 0.02006 -0.00928 2.07144 A10 1.97332 0.00322 0.01941 0.04514 0.06358 2.03691 A11 2.04152 0.00275 0.01934 0.01158 0.02868 2.07020 A12 1.15398 -0.00226 -0.05308 -0.03520 -0.08740 1.06657 A13 2.19767 0.00092 0.01625 0.00899 0.01752 2.21519 A14 2.10854 -0.00126 0.00430 -0.01466 -0.00646 2.10208 A15 1.97653 0.00034 -0.02077 0.00587 -0.01107 1.96545 A16 2.12929 0.00148 0.01596 -0.01103 -0.00236 2.12693 A17 1.87689 -0.00163 -0.00096 -0.01683 -0.01804 1.85885 A18 1.86185 0.00034 0.00957 0.01125 0.02119 1.88304 A19 1.86443 -0.00058 -0.04956 0.00579 -0.04123 1.82320 A20 1.86242 0.00070 0.03833 0.01568 0.05355 1.91598 A21 1.85231 -0.00054 -0.01552 -0.00430 -0.01897 1.83334 A22 2.12673 0.00162 0.01798 -0.01097 -0.00010 2.12663 A23 1.86185 0.00073 0.03572 0.01743 0.05258 1.91443 A24 1.86482 -0.00064 -0.04871 0.00521 -0.04099 1.82383 A25 1.86400 0.00021 0.01051 0.00930 0.02008 1.88408 A26 1.87737 -0.00162 -0.00306 -0.01563 -0.01884 1.85853 A27 1.85275 -0.00053 -0.01466 -0.00488 -0.01874 1.83402 A28 2.19340 0.00136 0.01505 0.01204 0.01966 2.21306 A29 2.10863 -0.00133 0.00382 -0.01483 -0.00728 2.10135 A30 1.98074 -0.00003 -0.01910 0.00298 -0.01244 1.96830 A31 1.97324 0.00215 0.05075 0.03064 0.07798 2.05122 A32 1.98318 0.00250 0.05184 0.03187 0.07999 2.06318 D1 3.05468 0.00055 -0.01660 0.02935 0.01595 3.07063 D2 -0.05387 0.00052 -0.00570 0.02174 0.01832 -0.03555 D3 -0.13677 0.00412 0.09963 0.08700 0.18571 0.04894 D4 3.03787 0.00410 0.11053 0.07939 0.18807 -3.05724 D5 0.98053 -0.00056 0.00350 0.01614 0.01849 0.99902 D6 -2.12801 -0.00059 0.01441 0.00852 0.02085 -2.10716 D7 1.28648 -0.00541 -0.12115 -0.11385 -0.23234 1.05413 D8 -1.90159 -0.00216 -0.01363 -0.06134 -0.07069 -1.97228 D9 -0.07967 -0.00031 -0.02027 -0.02760 -0.04367 -0.12333 D10 -1.97078 0.00172 0.03063 0.01140 0.04187 -1.92891 D11 2.07930 0.00313 0.04855 0.05153 0.10248 2.18178 D12 0.14699 0.00169 0.04681 0.06150 0.11731 0.26430 D13 3.05155 0.00062 -0.01391 0.03080 0.02015 3.07170 D14 -0.05552 0.00057 -0.00435 0.02279 0.02079 -0.03472 D15 0.96840 -0.00036 0.00592 0.01692 0.02105 0.98945 D16 -2.13867 -0.00041 0.01549 0.00890 0.02170 -2.11698 D17 -0.13756 0.00402 0.09993 0.08774 0.18714 0.04958 D18 3.03856 0.00397 0.10949 0.07973 0.18778 -3.05685 D19 -1.97331 0.00159 0.02646 0.01013 0.03689 -1.93642 D20 2.07512 0.00311 0.04732 0.04988 0.09956 2.17469 D21 0.14615 0.00166 0.04654 0.06110 0.11646 0.26261 D22 1.27674 -0.00541 -0.12096 -0.11447 -0.23326 1.04347 D23 -1.90918 -0.00231 -0.01579 -0.06249 -0.07400 -1.98318 D24 -0.08013 -0.00037 -0.02059 -0.02794 -0.04462 -0.12475 D25 -0.09112 -0.00001 0.01894 0.01395 0.03114 -0.05997 D26 2.06852 -0.00123 -0.03991 -0.00280 -0.04464 2.02388 D27 -2.23364 -0.00244 -0.05359 -0.01020 -0.06497 -2.29861 D28 3.01821 0.00001 0.01029 0.02108 0.03057 3.04877 D29 -1.10534 -0.00121 -0.04856 0.00433 -0.04522 -1.15056 D30 0.87568 -0.00242 -0.06224 -0.00308 -0.06554 0.81014 D31 -0.45041 -0.00514 -0.11610 -0.11374 -0.23218 -0.68259 D32 1.69239 -0.00294 -0.05753 -0.09278 -0.15116 1.54124 D33 -2.61482 -0.00351 -0.07916 -0.08800 -0.16874 -2.78356 D34 -2.61578 -0.00344 -0.07940 -0.08675 -0.16785 -2.78363 D35 -0.47298 -0.00124 -0.02083 -0.06579 -0.08682 -0.55980 D36 1.50299 -0.00180 -0.04246 -0.06100 -0.10440 1.39859 D37 1.69185 -0.00288 -0.05769 -0.09166 -0.15026 1.54159 D38 -2.44854 -0.00068 0.00089 -0.07070 -0.06923 -2.51777 D39 -0.47256 -0.00124 -0.02075 -0.06591 -0.08681 -0.55938 D40 -0.10518 -0.00001 0.01854 0.01453 0.03140 -0.07378 D41 3.00547 -0.00001 0.00857 0.02135 0.02922 3.03469 D42 -2.24698 -0.00246 -0.05254 -0.01023 -0.06397 -2.31094 D43 0.86367 -0.00246 -0.06251 -0.00341 -0.06615 0.79753 D44 2.05343 -0.00119 -0.03932 -0.00175 -0.04298 2.01046 D45 -1.11910 -0.00119 -0.04929 0.00507 -0.04516 -1.16426 Item Value Threshold Converged? Maximum Force 0.026702 0.000450 NO RMS Force 0.004591 0.000300 NO Maximum Displacement 0.480574 0.001800 NO RMS Displacement 0.105047 0.001200 NO Predicted change in Energy=-2.016685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947151 2.249914 2.574990 2 6 0 -0.532172 4.850577 1.447606 3 6 0 0.166023 4.376789 0.441059 4 6 0 -0.100182 3.096729 -0.331443 5 6 0 -1.254755 2.119284 0.063554 6 6 0 -1.590613 1.820443 1.514145 7 1 0 -1.284306 2.046566 3.576346 8 1 0 -0.240609 5.736308 1.984264 9 1 0 1.049379 4.890473 0.099770 10 1 0 -0.332783 3.393747 -1.350108 11 1 0 -2.171838 2.414237 -0.438509 12 1 0 -2.473988 1.213317 1.621116 13 1 0 -0.132320 2.904840 2.440784 14 1 0 -1.344808 4.287291 1.808276 15 1 0 -0.976360 1.172269 -0.389801 16 1 0 0.835756 2.549892 -0.403919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.864725 0.000000 3 C 3.211918 1.313426 0.000000 4 C 3.143534 2.535273 1.518610 0.000000 5 C 2.533573 3.146059 2.693965 1.563477 0.000000 6 C 1.312966 3.210364 3.282102 2.693787 1.518657 7 H 1.075982 3.599960 4.166944 4.216136 3.513668 8 H 3.605982 1.075887 2.096455 3.514199 4.219062 9 H 4.133449 2.078354 1.077343 2.173696 3.604141 10 H 4.134272 3.160587 2.103202 1.086279 2.114884 11 H 3.256998 3.490228 3.176609 2.183808 1.086327 12 H 2.077412 4.126793 4.285995 3.604814 2.175616 13 H 1.053988 2.220850 2.500908 2.779046 2.743753 14 H 2.212892 1.052497 2.039584 2.746803 2.784316 15 H 3.154704 4.135615 3.502044 2.115334 1.086219 16 H 3.484630 3.254615 2.121340 1.086400 2.184993 6 7 8 9 10 6 C 0.000000 7 H 2.097052 0.000000 8 H 4.168636 4.151895 0.000000 9 H 4.288951 5.061667 2.435329 0.000000 10 H 3.501624 5.195213 4.076043 2.500541 0.000000 11 H 2.122092 4.128190 4.542647 4.098504 2.274330 12 H 1.077217 2.435687 5.057402 5.315081 4.262301 13 H 2.039901 1.831176 2.870079 3.289300 3.827542 14 H 2.496452 2.854922 1.830267 3.002491 3.434822 15 H 2.102961 4.073026 5.196919 4.262433 2.504266 16 H 3.177787 4.537676 4.124952 2.403675 1.724195 11 12 13 14 15 11 H 0.000000 12 H 2.403240 0.000000 13 H 3.562395 3.002752 0.000000 14 H 3.039796 3.280152 1.944574 0.000000 15 H 1.724536 2.507661 3.424385 3.830229 0.000000 16 H 3.010851 4.103853 3.025804 3.559104 2.276358 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 1.356349 -1.169603 0.462484 2 6 0 -1.355821 -1.172198 -0.459892 3 6 0 -1.634539 -0.041740 0.147947 4 6 0 -0.731665 1.172755 0.274435 5 6 0 0.732724 1.173193 -0.273311 6 6 0 1.633769 -0.043309 -0.152643 7 1 0 2.023916 -2.013378 0.450881 8 1 0 -2.028740 -2.011626 -0.451451 9 1 0 -2.576513 0.087830 0.654467 10 1 0 -1.222433 1.979408 -0.262650 11 1 0 0.734659 1.489478 -1.312573 12 1 0 2.571108 0.079143 -0.669168 13 1 0 0.401608 -1.288187 0.892944 14 1 0 -0.398682 -1.297664 -0.879290 15 1 0 1.225082 1.976329 0.267454 16 1 0 -0.734914 1.484078 1.315268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8704598 3.1371295 2.1320470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7514208527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.664097919 A.U. after 12 cycles Convg = 0.4500D-08 -V/T = 2.0012 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 -0.008154829 -0.011528014 0.003793772 2 6 0.009537429 0.011219004 -0.006395088 3 6 0.002577954 -0.002410222 -0.002467354 4 6 -0.003551552 0.002103873 -0.001758107 5 6 0.003512828 -0.002812769 0.000527044 6 6 -0.002623512 -0.000148798 -0.003755015 7 1 0.002607455 -0.003305415 -0.001942207 8 1 -0.002470224 0.000759571 -0.003732021 9 1 -0.001251420 0.001953067 0.000104886 10 1 0.002571698 0.000388032 -0.002641365 11 1 0.000552134 0.004002047 0.001833376 12 1 0.001132317 -0.001291167 0.001323145 13 1 0.013208502 -0.003298748 0.009150142 14 1 -0.014409422 0.008150435 0.003535583 15 1 -0.002444581 -0.002286436 -0.001752598 16 1 -0.000794776 -0.001494461 0.004175808 ------------------------------------------------------------------- Cartesian Forces: Max 0.014409422 RMS 0.005057075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011303818 RMS 0.002656058 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.52D-02 DEPred=-2.02D-02 R= 1.25D+00 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 2.7710D+00 3.1550D+00 Trust test= 1.25D+00 RLast= 1.05D+00 DXMaxT set to 2.77D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.01394 0.01866 0.02102 0.02208 Eigenvalues --- 0.03090 0.03155 0.03743 0.04190 0.04651 Eigenvalues --- 0.04738 0.05299 0.05409 0.06205 0.10719 Eigenvalues --- 0.10778 0.11251 0.11302 0.11884 0.13175 Eigenvalues --- 0.15177 0.15921 0.15991 0.16312 0.19227 Eigenvalues --- 0.21333 0.26897 0.27578 0.29631 0.30957 Eigenvalues --- 0.31493 0.35372 0.35437 0.35442 0.35553 Eigenvalues --- 0.36521 0.36528 0.36800 0.37719 0.39564 Eigenvalues --- 0.59068 0.823281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01186945D-02 EMin= 4.46874579D-03 Quartic linear search produced a step of 0.63295. Iteration 1 RMS(Cart)= 0.09904937 RMS(Int)= 0.02637974 Iteration 2 RMS(Cart)= 0.02394558 RMS(Int)= 0.00357461 Iteration 3 RMS(Cart)= 0.00017319 RMS(Int)= 0.00357259 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00357259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48115 0.00263 0.00429 0.00969 0.01487 2.49602 R2 2.03331 -0.00200 -0.00519 -0.00132 -0.00650 2.02681 R3 1.99175 0.01041 -0.01411 0.05207 0.03817 2.02992 R4 4.18176 0.01062 0.31769 0.05921 0.37524 4.55700 R5 2.48202 0.00207 0.00640 0.00597 0.01311 2.49512 R6 2.03313 -0.00191 -0.00496 -0.00122 -0.00617 2.02696 R7 4.19680 0.01080 0.31565 0.05936 0.37317 4.56997 R8 1.98893 0.01130 -0.01846 0.05793 0.03961 2.02854 R9 2.86976 0.00081 -0.00490 -0.00248 -0.00595 2.86381 R10 2.03588 -0.00013 0.00009 0.00001 0.00010 2.03598 R11 2.95454 0.00099 -0.01677 -0.00246 -0.01836 2.93619 R12 2.05277 0.00203 0.00346 0.00494 0.00840 2.06117 R13 2.05300 -0.00021 -0.00089 -0.00131 -0.00221 2.05079 R14 2.86985 0.00065 -0.00426 -0.00332 -0.00602 2.86383 R15 2.05286 -0.00023 -0.00095 -0.00131 -0.00225 2.05061 R16 2.05266 0.00210 0.00362 0.00491 0.00853 2.06119 R17 2.03565 -0.00007 0.00011 0.00028 0.00039 2.03604 A1 2.13714 0.00024 -0.01427 -0.00059 -0.01154 2.12560 A2 2.07060 0.00010 -0.00761 0.02339 0.00325 2.07385 A3 1.50389 -0.00178 -0.06266 -0.01453 -0.07740 1.42649 A4 2.06938 -0.00012 0.01867 -0.01853 -0.00002 2.06936 A5 2.02655 0.00126 0.03964 0.03812 0.07846 2.10500 A6 1.07323 0.00253 -0.05620 0.02120 -0.03280 1.04043 A7 2.13551 0.00032 -0.01551 0.00051 -0.01152 2.12399 A8 1.50171 -0.00174 -0.06157 -0.01384 -0.07542 1.42629 A9 2.07144 0.00008 -0.00587 0.02210 0.00375 2.07519 A10 2.03691 0.00126 0.04025 0.03721 0.07821 2.11511 A11 2.07020 -0.00018 0.01815 -0.01828 -0.00016 2.07005 A12 1.06657 0.00250 -0.05532 0.02140 -0.03193 1.03464 A13 2.21519 -0.00046 0.01109 -0.00314 -0.00009 2.21510 A14 2.10208 -0.00145 -0.00409 -0.01116 -0.01139 2.09069 A15 1.96545 0.00194 -0.00701 0.01512 0.01194 1.97740 A16 2.12693 0.00149 -0.00150 -0.00684 -0.01708 2.10984 A17 1.85885 -0.00186 -0.01142 0.00491 -0.00583 1.85302 A18 1.88304 0.00071 0.01341 -0.00354 0.01285 1.89589 A19 1.82320 0.00168 -0.02610 0.03305 0.01072 1.83391 A20 1.91598 -0.00259 0.03390 -0.03534 -0.00109 1.91489 A21 1.83334 0.00053 -0.01201 0.01472 0.00240 1.83574 A22 2.12663 0.00123 -0.00006 -0.00810 -0.01688 2.10975 A23 1.91443 -0.00233 0.03328 -0.03393 -0.00028 1.91415 A24 1.82383 0.00165 -0.02594 0.03294 0.01074 1.83457 A25 1.88408 0.00067 0.01271 -0.00402 0.01162 1.89570 A26 1.85853 -0.00169 -0.01192 0.00585 -0.00533 1.85320 A27 1.83402 0.00047 -0.01186 0.01426 0.00206 1.83608 A28 2.21306 -0.00046 0.01245 -0.00340 0.00121 2.21427 A29 2.10135 -0.00120 -0.00461 -0.00938 -0.01022 2.09113 A30 1.96830 0.00168 -0.00788 0.01361 0.00947 1.97777 A31 2.05122 -0.00247 0.04936 -0.02535 0.01804 2.06926 A32 2.06318 -0.00291 0.05063 -0.02899 0.01566 2.07884 D1 3.07063 0.00196 0.01010 0.04883 0.05963 3.13026 D2 -0.03555 0.00108 0.01159 0.01690 0.02938 -0.00617 D3 0.04894 -0.00022 0.11754 0.00800 0.12379 0.17273 D4 -3.05724 -0.00110 0.11904 -0.02393 0.09354 -2.96370 D5 0.99902 0.00158 0.01170 0.01264 0.01915 1.01817 D6 -2.10716 0.00070 0.01320 -0.01928 -0.01110 -2.11826 D7 1.05413 -0.00138 -0.14706 -0.04706 -0.19322 0.86091 D8 -1.97228 -0.00349 -0.04474 -0.08739 -0.13033 -2.10261 D9 -0.12333 -0.00087 -0.02764 -0.02496 -0.04792 -0.17126 D10 -1.92891 0.00079 0.02650 0.02058 0.04683 -1.88208 D11 2.18178 0.00117 0.06486 0.01949 0.08696 2.26874 D12 0.26430 0.00099 0.07425 0.04980 0.13195 0.39625 D13 3.07170 0.00195 0.01275 0.04848 0.06188 3.13358 D14 -0.03472 0.00108 0.01316 0.01682 0.03085 -0.00388 D15 0.98945 0.00153 0.01332 0.01263 0.02043 1.00988 D16 -2.11698 0.00065 0.01373 -0.01903 -0.01060 -2.12757 D17 0.04958 -0.00026 0.11845 0.00692 0.12368 0.17326 D18 -3.05685 -0.00114 0.11886 -0.02474 0.09265 -2.96419 D19 -1.93642 0.00089 0.02335 0.02286 0.04632 -1.89010 D20 2.17469 0.00117 0.06302 0.02034 0.08600 2.26068 D21 0.26261 0.00105 0.07371 0.05002 0.13169 0.39429 D22 1.04347 -0.00124 -0.14764 -0.04474 -0.19166 0.85181 D23 -1.98318 -0.00341 -0.04684 -0.08590 -0.13098 -2.11416 D24 -0.12475 -0.00079 -0.02824 -0.02454 -0.04813 -0.17289 D25 -0.05997 -0.00066 0.01971 0.03953 0.05589 -0.00408 D26 2.02388 0.00102 -0.02826 0.08424 0.05376 2.07764 D27 -2.29861 0.00108 -0.04112 0.10180 0.05955 -2.23906 D28 3.04877 0.00010 0.01935 0.06868 0.08482 3.13360 D29 -1.15056 0.00178 -0.02862 0.11339 0.08269 -1.06786 D30 0.81014 0.00184 -0.04149 0.13094 0.08848 0.89862 D31 -0.68259 -0.00128 -0.14696 -0.08244 -0.23003 -0.91262 D32 1.54124 -0.00160 -0.09567 -0.13177 -0.22852 1.31271 D33 -2.78356 -0.00125 -0.10680 -0.11369 -0.22095 -3.00451 D34 -2.78363 -0.00123 -0.10624 -0.11334 -0.22014 -3.00377 D35 -0.55980 -0.00155 -0.05495 -0.16268 -0.21863 -0.77843 D36 1.39859 -0.00119 -0.06608 -0.14459 -0.21106 1.18753 D37 1.54159 -0.00156 -0.09510 -0.13148 -0.22775 1.31385 D38 -2.51777 -0.00189 -0.04382 -0.18082 -0.22623 -2.74400 D39 -0.55938 -0.00153 -0.05495 -0.16273 -0.21867 -0.77804 D40 -0.07378 -0.00057 0.01987 0.04054 0.05721 -0.01657 D41 3.03469 0.00020 0.01849 0.07003 0.08546 3.12015 D42 -2.31094 0.00108 -0.04049 0.10232 0.06076 -2.25019 D43 0.79753 0.00185 -0.04187 0.13181 0.08901 0.88653 D44 2.01046 0.00104 -0.02720 0.08506 0.05567 2.06612 D45 -1.16426 0.00181 -0.02858 0.11455 0.08392 -1.08034 Item Value Threshold Converged? Maximum Force 0.011304 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.434920 0.001800 NO RMS Displacement 0.114602 0.001200 NO Predicted change in Energy=-7.219689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880968 2.125365 2.581086 2 6 0 -0.595408 4.936701 1.355999 3 6 0 0.162313 4.392041 0.421891 4 6 0 -0.065820 3.066924 -0.277145 5 6 0 -1.290859 2.179061 0.076628 6 6 0 -1.585003 1.796140 1.513118 7 1 0 -1.171080 1.816416 3.566342 8 1 0 -0.349628 5.881043 1.801334 9 1 0 1.050707 4.902295 0.088459 10 1 0 -0.179704 3.298226 -1.336959 11 1 0 -2.188748 2.605013 -0.359121 12 1 0 -2.473665 1.196618 1.621265 13 1 0 -0.098477 2.854448 2.480977 14 1 0 -1.379712 4.349956 1.795210 15 1 0 -1.128544 1.243544 -0.460180 16 1 0 0.843869 2.478883 -0.210776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.079934 0.000000 3 C 3.299755 1.320361 0.000000 4 C 3.117770 2.538442 1.515464 0.000000 5 C 2.538347 3.118497 2.669868 1.553763 0.000000 6 C 1.320837 3.296530 3.314000 2.669804 1.515471 7 H 1.072540 3.866936 4.277774 4.190198 3.510550 8 H 3.872397 1.072620 2.093341 3.509970 4.191086 9 H 4.201893 2.077868 1.077395 2.179194 3.591528 10 H 4.149512 3.179533 2.099276 1.090722 2.117881 11 H 3.253486 3.304109 3.054658 2.174145 1.085134 12 H 2.078584 4.193619 4.312495 3.591619 2.179479 13 H 1.074186 2.418325 2.583029 2.766487 2.767457 14 H 2.411463 1.073457 2.065338 2.768960 2.770235 15 H 3.176193 4.149957 3.515308 2.118395 1.090734 16 H 3.300686 3.250718 2.127195 1.085232 2.174755 6 7 8 9 10 6 C 0.000000 7 H 2.094629 0.000000 8 H 4.277342 4.506798 0.000000 9 H 4.315648 5.153121 2.419262 0.000000 10 H 3.514835 5.217369 4.068009 2.473614 0.000000 11 H 2.126984 4.131197 4.333855 3.996486 2.339437 12 H 1.077424 2.421611 5.146630 5.338795 4.293029 13 H 2.065557 1.845536 3.112117 3.352379 3.844499 14 H 2.577537 3.098267 1.845356 3.020764 3.515201 15 H 2.099433 4.067292 5.218002 4.293786 2.427088 16 H 3.055710 4.331916 4.128888 2.450561 1.728384 11 12 13 14 15 11 H 0.000000 12 H 2.446770 0.000000 13 H 3.535196 3.021427 0.000000 14 H 2.887994 3.342234 2.085278 0.000000 15 H 1.728537 2.478702 3.508055 3.847033 0.000000 16 H 3.038861 4.000826 2.876560 3.531176 2.340657 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 1.452856 -1.126976 0.515830 2 6 0 -1.450024 -1.130209 -0.513381 3 6 0 -1.645314 -0.036220 0.199643 4 6 0 -0.691264 1.130825 0.355928 5 6 0 0.690404 1.132190 -0.354824 6 6 0 1.644072 -0.035831 -0.203509 7 1 0 2.182744 -1.911785 0.556819 8 1 0 -2.183642 -1.911363 -0.559381 9 1 0 -2.563023 0.086924 0.750484 10 1 0 -1.213113 2.004445 -0.036676 11 1 0 0.557022 1.335722 -1.412321 12 1 0 2.556401 0.083091 -0.764183 13 1 0 0.479782 -1.308214 0.933152 14 1 0 -0.474577 -1.316601 -0.920901 15 1 0 1.212745 2.004266 0.040578 16 1 0 -0.558712 1.330842 1.414301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9675475 2.9432475 2.1262164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5434846873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.674376358 A.U. after 12 cycles Convg = 0.5585D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007366586 0.006736879 -0.008205865 2 6 0.007746463 -0.009587469 -0.000036018 3 6 -0.004691998 0.002496588 0.003164395 4 6 -0.000486960 0.000095271 -0.002353787 5 6 0.000676698 -0.001817168 -0.001356813 6 6 0.004681420 0.000868036 0.004804261 7 1 0.002011702 -0.001852411 0.000293323 8 1 -0.002014051 0.001305594 -0.001084704 9 1 -0.002473361 0.002284866 -0.002565402 10 1 0.001983052 -0.000848635 0.000612643 11 1 -0.000324318 0.003720571 0.001237862 12 1 0.002565658 -0.003425582 0.000099066 13 1 0.005554926 -0.012517680 0.006853454 14 1 -0.006022758 0.013149949 -0.004715507 15 1 -0.001982680 0.000989210 -0.000343584 16 1 0.000142792 -0.001598019 0.003596675 ------------------------------------------------------------------- Cartesian Forces: Max 0.013149949 RMS 0.004500139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006471554 RMS 0.001964264 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.03D-02 DEPred=-7.22D-03 R= 1.42D+00 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 4.6602D+00 3.0699D+00 Trust test= 1.42D+00 RLast= 1.02D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.01377 0.01428 0.02092 0.02212 Eigenvalues --- 0.03210 0.03287 0.03457 0.03763 0.04685 Eigenvalues --- 0.04793 0.05314 0.05403 0.06085 0.10620 Eigenvalues --- 0.10621 0.10876 0.11214 0.11464 0.13127 Eigenvalues --- 0.15761 0.15999 0.16012 0.16229 0.18829 Eigenvalues --- 0.20848 0.26867 0.27932 0.30440 0.30937 Eigenvalues --- 0.34137 0.35373 0.35442 0.35532 0.35931 Eigenvalues --- 0.36521 0.36577 0.36800 0.37770 0.40551 Eigenvalues --- 0.58919 0.827871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.61465756D-03 EMin= 3.76123125D-03 Quartic linear search produced a step of 0.79726. Iteration 1 RMS(Cart)= 0.10082536 RMS(Int)= 0.03333688 Iteration 2 RMS(Cart)= 0.03420311 RMS(Int)= 0.00367805 Iteration 3 RMS(Cart)= 0.00055873 RMS(Int)= 0.00364860 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00364860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49602 -0.00647 0.01186 -0.01203 0.00217 2.49819 R2 2.02681 0.00026 -0.00518 0.00581 0.00063 2.02744 R3 2.02992 -0.00391 0.03043 -0.04093 -0.00851 2.02141 R4 4.55700 0.00524 0.29917 0.04517 0.34289 4.89990 R5 2.49512 -0.00581 0.01045 -0.01009 0.00266 2.49778 R6 2.02696 0.00024 -0.00492 0.00550 0.00057 2.02753 R7 4.56997 0.00531 0.29752 0.04523 0.34138 4.91136 R8 2.02854 -0.00358 0.03158 -0.04150 -0.00797 2.02056 R9 2.86381 -0.00015 -0.00474 -0.00143 -0.00590 2.85791 R10 2.03598 -0.00016 0.00008 0.00029 0.00037 2.03635 R11 2.93619 -0.00139 -0.01464 -0.01243 -0.02958 2.90661 R12 2.06117 -0.00098 0.00669 -0.00821 -0.00152 2.05965 R13 2.05079 0.00121 -0.00176 0.00530 0.00354 2.05434 R14 2.86383 -0.00015 -0.00480 -0.00145 -0.00597 2.85785 R15 2.05061 0.00123 -0.00180 0.00546 0.00366 2.05427 R16 2.06119 -0.00097 0.00680 -0.00836 -0.00155 2.05963 R17 2.03604 -0.00020 0.00031 0.00013 0.00044 2.03648 A1 2.12560 -0.00034 -0.00920 0.00461 -0.00106 2.12454 A2 2.07385 0.00268 0.00259 0.01986 0.01684 2.09069 A3 1.42649 -0.00030 -0.06171 0.00834 -0.05385 1.37265 A4 2.06936 -0.00168 -0.00002 -0.01294 -0.01258 2.05677 A5 2.10500 0.00076 0.06255 0.03228 0.09851 2.20352 A6 1.04043 0.00407 -0.02615 0.02505 0.00015 1.04058 A7 2.12399 -0.00017 -0.00919 0.00558 -0.00006 2.12393 A8 1.42629 -0.00040 -0.06013 0.00735 -0.05340 1.37289 A9 2.07519 0.00255 0.00299 0.01872 0.01628 2.09148 A10 2.11511 0.00076 0.06235 0.03113 0.09729 2.21240 A11 2.07005 -0.00174 -0.00013 -0.01327 -0.01309 2.05695 A12 1.03464 0.00403 -0.02546 0.02485 0.00069 1.03533 A13 2.21510 0.00077 -0.00008 0.00457 -0.00266 2.21243 A14 2.09069 -0.00094 -0.00908 0.00251 -0.00351 2.08718 A15 1.97740 0.00017 0.00952 -0.00704 0.00581 1.98320 A16 2.10984 -0.00117 -0.01362 -0.01996 -0.04560 2.06424 A17 1.85302 -0.00027 -0.00465 0.00571 0.00433 1.85734 A18 1.89589 0.00116 0.01025 0.00631 0.02061 1.91650 A19 1.83391 0.00103 0.00854 0.00040 0.01422 1.84814 A20 1.91489 -0.00088 -0.00087 0.00245 0.00317 1.91806 A21 1.83574 0.00034 0.00191 0.00880 0.00918 1.84491 A22 2.10975 -0.00118 -0.01346 -0.01952 -0.04510 2.06465 A23 1.91415 -0.00080 -0.00022 0.00205 0.00346 1.91762 A24 1.83457 0.00096 0.00856 0.00021 0.01404 1.84861 A25 1.89570 0.00113 0.00927 0.00664 0.01999 1.91568 A26 1.85320 -0.00024 -0.00425 0.00527 0.00433 1.85753 A27 1.83608 0.00034 0.00164 0.00902 0.00912 1.84519 A28 2.21427 0.00080 0.00096 0.00399 -0.00216 2.21211 A29 2.09113 -0.00099 -0.00815 0.00179 -0.00330 2.08783 A30 1.97777 0.00019 0.00755 -0.00573 0.00512 1.98289 A31 2.06926 -0.00407 0.01438 -0.02604 -0.01681 2.05245 A32 2.07884 -0.00421 0.01249 -0.02580 -0.01833 2.06050 D1 3.13026 0.00099 0.04754 0.00490 0.05059 -3.10233 D2 -0.00617 0.00037 0.02342 -0.00818 0.01465 0.00847 D3 0.17273 -0.00298 0.09870 -0.06684 0.03015 0.20288 D4 -2.96370 -0.00359 0.07458 -0.07992 -0.00580 -2.96950 D5 1.01817 0.00034 0.01527 -0.03987 -0.03296 0.98521 D6 -2.11826 -0.00027 -0.00885 -0.05295 -0.06891 -2.18717 D7 0.86091 0.00105 -0.15405 0.01869 -0.13527 0.72564 D8 -2.10261 -0.00291 -0.10391 -0.05245 -0.15600 -2.25861 D9 -0.17126 0.00019 -0.03821 0.00123 -0.03229 -0.20355 D10 -1.88208 -0.00035 0.03734 0.00763 0.04484 -1.83724 D11 2.26874 0.00008 0.06933 -0.00934 0.06203 2.33077 D12 0.39625 0.00071 0.10520 0.00963 0.11980 0.51605 D13 3.13358 0.00085 0.04933 0.00284 0.05029 -3.09931 D14 -0.00388 0.00029 0.02459 -0.00904 0.01494 0.01107 D15 1.00988 0.00023 0.01629 -0.04017 -0.03227 0.97761 D16 -2.12757 -0.00033 -0.00845 -0.05205 -0.06762 -2.19519 D17 0.17326 -0.00304 0.09861 -0.06682 0.03003 0.20329 D18 -2.96419 -0.00360 0.07387 -0.07870 -0.00532 -2.96952 D19 -1.89010 -0.00023 0.03693 0.00842 0.04540 -1.84469 D20 2.26068 0.00007 0.06856 -0.00929 0.06132 2.32200 D21 0.39429 0.00075 0.10499 0.00963 0.11978 0.51407 D22 0.85181 0.00106 -0.15280 0.01828 -0.13439 0.71742 D23 -2.11416 -0.00285 -0.10442 -0.05106 -0.15511 -2.26927 D24 -0.17289 0.00024 -0.03838 0.00124 -0.03227 -0.20516 D25 -0.00408 0.00028 0.04456 0.08723 0.12748 0.12339 D26 2.07764 0.00066 0.04286 0.07930 0.12014 2.19778 D27 -2.23906 0.00145 0.04748 0.09506 0.14261 -2.09645 D28 3.13360 0.00082 0.06763 0.09848 0.16102 -2.98857 D29 -1.06786 0.00119 0.06593 0.09054 0.15368 -0.91418 D30 0.89862 0.00198 0.07054 0.10631 0.17615 1.07477 D31 -0.91262 -0.00110 -0.18340 -0.10409 -0.28488 -1.19751 D32 1.31271 -0.00133 -0.18219 -0.10992 -0.29235 1.02036 D33 -3.00451 -0.00082 -0.17616 -0.09853 -0.27306 3.00561 D34 -3.00377 -0.00085 -0.17551 -0.09902 -0.27294 3.00648 D35 -0.77843 -0.00108 -0.17431 -0.10485 -0.28040 -1.05884 D36 1.18753 -0.00056 -0.16827 -0.09347 -0.26112 0.92641 D37 1.31385 -0.00137 -0.18157 -0.11042 -0.29225 1.02160 D38 -2.74400 -0.00159 -0.18037 -0.11626 -0.29972 -3.04372 D39 -0.77804 -0.00108 -0.17434 -0.10487 -0.28043 -1.05847 D40 -0.01657 0.00037 0.04561 0.08731 0.12871 0.11214 D41 3.12015 0.00095 0.06813 0.09969 0.16279 -3.00025 D42 -2.25019 0.00145 0.04844 0.09497 0.14353 -2.10665 D43 0.88653 0.00203 0.07096 0.10735 0.17762 1.06415 D44 2.06612 0.00067 0.04438 0.07902 0.12142 2.18755 D45 -1.08034 0.00125 0.06691 0.09139 0.15550 -0.92484 Item Value Threshold Converged? Maximum Force 0.006472 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.477507 0.001800 NO RMS Displacement 0.129421 0.001200 NO Predicted change in Energy=-5.720969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825402 2.029332 2.566996 2 6 0 -0.647984 4.990417 1.272739 3 6 0 0.148410 4.400947 0.397894 4 6 0 -0.028471 3.024533 -0.203246 5 6 0 -1.330688 2.261725 0.093640 6 6 0 -1.569391 1.772947 1.504738 7 1 0 -1.050917 1.609804 3.528348 8 1 0 -0.464339 5.989385 1.618428 9 1 0 1.011813 4.927245 0.025405 10 1 0 0.001157 3.154678 -1.284960 11 1 0 -2.184835 2.843734 -0.243142 12 1 0 -2.431179 1.132933 1.599858 13 1 0 -0.068035 2.782998 2.515980 14 1 0 -1.410651 4.424182 1.763642 15 1 0 -1.308969 1.375268 -0.540102 16 1 0 0.828754 2.402545 0.041910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.236449 0.000000 3 C 3.358254 1.321769 0.000000 4 C 3.049551 2.535158 1.512339 0.000000 5 C 2.535116 3.049937 2.618505 1.538111 0.000000 6 C 1.321986 3.354836 3.329012 2.618799 1.512310 7 H 1.072873 4.083952 4.362179 4.119665 3.507206 8 H 4.088052 1.072923 2.094828 3.506968 4.119586 9 H 4.270005 2.077200 1.077592 2.180547 3.549220 10 H 4.097215 3.214521 2.099253 1.089918 2.114643 11 H 3.226171 3.044347 2.877476 2.164298 1.087071 12 H 2.077838 4.262273 4.333464 3.549978 2.180355 13 H 1.069682 2.598978 2.674115 2.730218 2.780961 14 H 2.592914 1.069237 2.072795 2.781742 2.733409 15 H 3.211806 4.097877 3.486907 2.114999 1.089911 16 H 3.041641 3.223782 2.140841 1.087108 2.164646 6 7 8 9 10 6 C 0.000000 7 H 2.095335 0.000000 8 H 4.360323 4.813793 0.000000 9 H 4.335970 5.246988 2.417621 0.000000 10 H 3.486863 5.163471 4.084350 2.424968 0.000000 11 H 2.140196 4.127043 4.039885 3.825139 2.441441 12 H 1.077657 2.419009 5.239650 5.360028 4.280875 13 H 2.072892 1.835028 3.353144 3.459311 3.819696 14 H 2.668572 3.341305 1.834790 3.023718 3.591492 15 H 2.099366 4.083366 5.163597 4.280463 2.331854 16 H 2.878777 4.039412 4.125884 2.531381 1.735282 11 12 13 14 15 11 H 0.000000 12 H 2.526692 0.000000 13 H 3.478114 3.024309 0.000000 14 H 2.669149 3.449729 2.249914 0.000000 15 H 1.735431 2.428479 3.586259 3.822755 0.000000 16 H 3.059022 3.829658 2.658946 3.473659 2.442108 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 1.528333 -1.078227 0.537336 2 6 0 -1.525314 -1.081930 -0.534962 3 6 0 -1.646577 -0.023049 0.246792 4 6 0 -0.627596 1.076615 0.445759 5 6 0 0.626358 1.077775 -0.444962 6 6 0 1.645153 -0.022743 -0.250035 7 1 0 2.319998 -1.794799 0.641499 8 1 0 -2.318891 -1.795683 -0.644312 9 1 0 -2.559186 0.128615 0.799373 10 1 0 -1.142145 2.014678 0.237917 11 1 0 0.336260 1.128929 -1.491360 12 1 0 2.553091 0.125207 -0.811377 13 1 0 0.579772 -1.315062 0.971340 14 1 0 -0.574318 -1.323188 -0.960013 15 1 0 1.141237 2.015192 -0.235068 16 1 0 -0.337963 1.125474 1.492434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1369954 2.8123932 2.1542771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6976328358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681595243 A.U. after 12 cycles Convg = 0.6361D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011708464 0.006204323 -0.006470227 2 6 0.011889488 -0.008185221 0.000680351 3 6 -0.004508066 0.005692599 0.001833676 4 6 0.001907496 0.000451007 -0.002477240 5 6 -0.001768516 -0.002150577 -0.001318802 6 6 0.004399888 -0.002430577 0.005850474 7 1 0.000656637 -0.000531799 -0.000035910 8 1 -0.000580734 0.000242642 -0.000324067 9 1 -0.002359090 0.001856093 -0.001924063 10 1 0.001760626 0.000088049 0.000898444 11 1 0.000701988 0.001961311 0.001391763 12 1 0.002441186 -0.002628568 0.000244249 13 1 0.008513519 -0.007540244 0.002718945 14 1 -0.008734892 0.006718977 -0.003996152 15 1 -0.001804719 0.000542961 0.000564756 16 1 -0.000806346 -0.000290976 0.002363804 ------------------------------------------------------------------- Cartesian Forces: Max 0.011889488 RMS 0.004288318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007501173 RMS 0.001771126 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.22D-03 DEPred=-5.72D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 5.0454D+00 3.5439D+00 Trust test= 1.26D+00 RLast= 1.18D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.01345 0.01468 0.02077 0.02224 Eigenvalues --- 0.03307 0.03329 0.03465 0.03491 0.04657 Eigenvalues --- 0.04725 0.05369 0.05469 0.06248 0.10180 Eigenvalues --- 0.10241 0.10365 0.10817 0.11033 0.12861 Eigenvalues --- 0.15284 0.15972 0.16003 0.16141 0.18796 Eigenvalues --- 0.20124 0.26980 0.28607 0.29972 0.30917 Eigenvalues --- 0.34444 0.35373 0.35442 0.35562 0.36000 Eigenvalues --- 0.36521 0.36576 0.36800 0.37761 0.40781 Eigenvalues --- 0.58825 0.815631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.84218499D-03 EMin= 3.26588387D-03 Quartic linear search produced a step of 0.64082. Iteration 1 RMS(Cart)= 0.08611492 RMS(Int)= 0.00746301 Iteration 2 RMS(Cart)= 0.00745251 RMS(Int)= 0.00238261 Iteration 3 RMS(Cart)= 0.00005160 RMS(Int)= 0.00238208 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00238208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49819 -0.00750 0.00139 -0.00454 -0.00123 2.49696 R2 2.02744 0.00004 0.00040 0.00063 0.00103 2.02847 R3 2.02141 0.00108 -0.00545 0.01077 0.00708 2.02848 R4 4.89990 0.00283 0.21973 -0.00092 0.21819 5.11809 R5 2.49778 -0.00717 0.00170 -0.00471 -0.00108 2.49670 R6 2.02753 0.00002 0.00037 0.00054 0.00091 2.02844 R7 4.91136 0.00289 0.21877 -0.00100 0.21713 5.12849 R8 2.02056 0.00130 -0.00511 0.01103 0.00771 2.02827 R9 2.85791 0.00078 -0.00378 0.00614 0.00202 2.85992 R10 2.03635 -0.00032 0.00024 -0.00093 -0.00070 2.03566 R11 2.90661 0.00272 -0.01895 0.02095 -0.00086 2.90575 R12 2.05965 -0.00083 -0.00097 -0.00280 -0.00377 2.05587 R13 2.05434 0.00006 0.00227 -0.00146 0.00081 2.05515 R14 2.85785 0.00077 -0.00383 0.00598 0.00178 2.85963 R15 2.05427 0.00007 0.00235 -0.00147 0.00087 2.05514 R16 2.05963 -0.00081 -0.00100 -0.00272 -0.00371 2.05592 R17 2.03648 -0.00037 0.00028 -0.00107 -0.00079 2.03569 A1 2.12454 -0.00111 -0.00068 -0.00369 -0.00391 2.12063 A2 2.09069 0.00298 0.01079 0.01273 0.02181 2.11249 A3 1.37265 0.00082 -0.03451 0.02113 -0.01400 1.35864 A4 2.05677 -0.00137 -0.00806 0.00009 -0.00962 2.04715 A5 2.20352 0.00016 0.06313 0.00352 0.06976 2.27328 A6 1.04058 0.00332 0.00010 0.02735 0.02715 1.06773 A7 2.12393 -0.00104 -0.00004 -0.00397 -0.00351 2.12042 A8 1.37289 0.00075 -0.03422 0.02035 -0.01454 1.35835 A9 2.09148 0.00292 0.01043 0.01275 0.02154 2.11301 A10 2.21240 0.00015 0.06234 0.00277 0.06823 2.28063 A11 2.05695 -0.00140 -0.00839 -0.00004 -0.01005 2.04690 A12 1.03533 0.00331 0.00044 0.02747 0.02766 1.06299 A13 2.21243 0.00003 -0.00171 -0.00209 -0.00803 2.20440 A14 2.08718 -0.00094 -0.00225 -0.00408 -0.00450 2.08268 A15 1.98320 0.00092 0.00372 0.00648 0.01228 1.99548 A16 2.06424 -0.00029 -0.02922 0.00371 -0.03429 2.02995 A17 1.85734 -0.00055 0.00277 -0.00270 0.00289 1.86023 A18 1.91650 0.00019 0.01321 -0.00831 0.00726 1.92376 A19 1.84814 0.00131 0.00912 0.01374 0.02695 1.87509 A20 1.91806 -0.00077 0.00203 -0.00777 -0.00505 1.91301 A21 1.84491 0.00022 0.00588 0.00264 0.00730 1.85221 A22 2.06465 -0.00033 -0.02890 0.00330 -0.03443 2.03022 A23 1.91762 -0.00074 0.00222 -0.00792 -0.00499 1.91262 A24 1.84861 0.00129 0.00900 0.01384 0.02693 1.87555 A25 1.91568 0.00022 0.01281 -0.00761 0.00759 1.92327 A26 1.85753 -0.00054 0.00277 -0.00298 0.00263 1.86017 A27 1.84519 0.00022 0.00584 0.00266 0.00728 1.85247 A28 2.21211 0.00004 -0.00139 -0.00236 -0.00800 2.20411 A29 2.08783 -0.00101 -0.00212 -0.00448 -0.00477 2.08306 A30 1.98289 0.00098 0.00328 0.00714 0.01250 1.99539 A31 2.05245 -0.00333 -0.01077 -0.02134 -0.03312 2.01932 A32 2.06050 -0.00343 -0.01175 -0.02171 -0.03440 2.02610 D1 -3.10233 -0.00013 0.03242 -0.01674 0.01423 -3.08810 D2 0.00847 0.00001 0.00939 -0.00386 0.00477 0.01325 D3 0.20288 -0.00365 0.01932 -0.08305 -0.06536 0.13752 D4 -2.96950 -0.00351 -0.00371 -0.07017 -0.07481 -3.04431 D5 0.98521 -0.00060 -0.02112 -0.03325 -0.05957 0.92564 D6 -2.18717 -0.00046 -0.04416 -0.02037 -0.06902 -2.25619 D7 0.72564 0.00175 -0.08668 0.06375 -0.02281 0.70283 D8 -2.25861 -0.00164 -0.09997 0.00040 -0.09954 -2.35814 D9 -0.20355 0.00003 -0.02069 0.01246 -0.00630 -0.20985 D10 -1.83724 -0.00075 0.02874 -0.01075 0.01866 -1.81857 D11 2.33077 0.00000 0.03975 -0.02239 0.01853 2.34930 D12 0.51605 -0.00017 0.07677 -0.03770 0.04073 0.55678 D13 -3.09931 -0.00023 0.03223 -0.01817 0.01264 -3.08667 D14 0.01107 -0.00007 0.00958 -0.00523 0.00360 0.01467 D15 0.97761 -0.00066 -0.02068 -0.03326 -0.05909 0.91852 D16 -2.19519 -0.00050 -0.04333 -0.02032 -0.06813 -2.26333 D17 0.20329 -0.00367 0.01924 -0.08270 -0.06509 0.13820 D18 -2.96952 -0.00351 -0.00341 -0.06977 -0.07412 -3.04364 D19 -1.84469 -0.00069 0.02909 -0.01062 0.01917 -1.82552 D20 2.32200 0.00003 0.03930 -0.02151 0.01893 2.34094 D21 0.51407 -0.00013 0.07676 -0.03743 0.04104 0.55511 D22 0.71742 0.00175 -0.08612 0.06335 -0.02263 0.69479 D23 -2.26927 -0.00158 -0.09940 0.00168 -0.09764 -2.36691 D24 -0.20516 0.00008 -0.02068 0.01273 -0.00598 -0.21114 D25 0.12339 0.00008 0.08169 0.03956 0.11778 0.24117 D26 2.19778 0.00118 0.07699 0.05767 0.13313 2.33091 D27 -2.09645 0.00124 0.09139 0.05532 0.14678 -1.94967 D28 -2.98857 -0.00005 0.10318 0.02743 0.12666 -2.86191 D29 -0.91418 0.00105 0.09848 0.04555 0.14202 -0.77217 D30 1.07477 0.00111 0.11288 0.04319 0.15567 1.23044 D31 -1.19751 0.00015 -0.18256 -0.01429 -0.19481 -1.39232 D32 1.02036 -0.00051 -0.18734 -0.02980 -0.21721 0.80316 D33 3.00561 0.00006 -0.17498 -0.02324 -0.19689 2.80872 D34 3.00648 0.00003 -0.17490 -0.02375 -0.19732 2.80916 D35 -1.05884 -0.00064 -0.17969 -0.03926 -0.21972 -1.27856 D36 0.92641 -0.00006 -0.16733 -0.03270 -0.19940 0.72701 D37 1.02160 -0.00055 -0.18728 -0.03032 -0.21765 0.80395 D38 -3.04372 -0.00122 -0.19206 -0.04582 -0.24005 2.99942 D39 -1.05847 -0.00064 -0.17970 -0.03926 -0.21973 -1.27820 D40 0.11214 0.00013 0.08248 0.03965 0.11867 0.23080 D41 -3.00025 0.00002 0.10432 0.02760 0.12795 -2.87229 D42 -2.10665 0.00125 0.09198 0.05530 0.14736 -1.95929 D43 1.06415 0.00115 0.11382 0.04324 0.15664 1.22079 D44 2.18755 0.00118 0.07781 0.05743 0.13371 2.32126 D45 -0.92484 0.00107 0.09965 0.04537 0.14300 -0.78184 Item Value Threshold Converged? Maximum Force 0.007501 0.000450 NO RMS Force 0.001771 0.000300 NO Maximum Displacement 0.348884 0.001800 NO RMS Displacement 0.090271 0.001200 NO Predicted change in Energy=-3.210100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811210 1.977365 2.557159 2 6 0 -0.660429 5.018959 1.226798 3 6 0 0.140068 4.415240 0.366395 4 6 0 -0.005295 3.000980 -0.152391 5 6 0 -1.356125 2.314578 0.109323 6 6 0 -1.559722 1.740163 1.494433 7 1 0 -0.997597 1.489197 3.494805 8 1 0 -0.512599 6.044978 1.505408 9 1 0 0.968099 4.959914 -0.055632 10 1 0 0.131915 3.050084 -1.230507 11 1 0 -2.165839 2.997670 -0.136586 12 1 0 -2.383627 1.050538 1.572161 13 1 0 -0.040160 2.723865 2.535592 14 1 0 -1.438836 4.479367 1.731704 15 1 0 -1.440053 1.482935 -0.587065 16 1 0 0.800685 2.376841 0.226532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.323234 0.000000 3 C 3.412860 1.321198 0.000000 4 C 3.006484 2.530534 1.513407 0.000000 5 C 2.530325 3.007727 2.591807 1.537655 0.000000 6 C 1.321333 3.410404 3.364193 2.591898 1.513253 7 H 1.073419 4.209127 4.432038 4.070895 3.503039 8 H 4.211986 1.073403 2.092695 3.503082 4.071422 9 H 4.346057 2.073696 1.077224 2.189584 3.525199 10 H 4.048040 3.246942 2.100908 1.087921 2.133162 11 H 3.183128 2.865429 2.753125 2.160604 1.087531 12 H 2.074059 4.340166 4.375400 3.526296 2.189395 13 H 1.073427 2.713877 2.756565 2.702455 2.790351 14 H 2.708376 1.073316 2.088329 2.791144 2.706524 15 H 3.244387 4.049861 3.464719 2.133525 1.087947 16 H 2.861750 3.180593 2.147335 1.087537 2.160890 6 7 8 9 10 6 C 0.000000 7 H 2.092953 0.000000 8 H 4.430352 4.994804 0.000000 9 H 4.377142 5.339984 2.409705 0.000000 10 H 3.464510 5.103013 4.107314 2.393112 0.000000 11 H 2.146841 4.102107 3.836070 3.698448 2.545405 12 H 1.077238 2.410406 5.333819 5.400647 4.263928 13 H 2.088241 1.833352 3.509170 3.568045 3.784116 14 H 2.752117 3.499190 1.833103 3.036253 3.644833 15 H 2.100743 4.105784 5.104003 4.262745 2.311073 16 H 2.753989 3.834494 4.100667 2.603826 1.738813 11 12 13 14 15 11 H 0.000000 12 H 2.599725 0.000000 13 H 3.425495 3.036454 0.000000 14 H 2.492883 3.560189 2.384181 0.000000 15 H 1.739000 2.395737 3.640136 3.788838 0.000000 16 H 3.052467 3.702653 2.481775 3.420763 2.545961 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 1.576087 -1.052069 0.529657 2 6 0 -1.574476 -1.054859 -0.527615 3 6 0 -1.661067 -0.003362 0.267634 4 6 0 -0.586094 1.036693 0.498111 5 6 0 0.585803 1.037676 -0.497400 6 6 0 1.659789 -0.003985 -0.270614 7 1 0 2.405808 -1.718532 0.669725 8 1 0 -2.405486 -1.718821 -0.671734 9 1 0 -2.581621 0.185539 0.794235 10 1 0 -1.073072 2.007098 0.429279 11 1 0 0.201939 0.966323 -1.512428 12 1 0 2.576892 0.180612 -0.804737 13 1 0 0.649874 -1.312347 1.005713 14 1 0 -0.645788 -1.320329 -0.995665 15 1 0 1.073864 2.007390 -0.426128 16 1 0 -0.202658 0.962505 1.513104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2896991 2.7188924 2.1573259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6067669982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685127680 A.U. after 11 cycles Convg = 0.3281D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006706264 0.003169100 -0.004506946 2 6 0.006751579 -0.005142099 -0.000328317 3 6 -0.004492266 0.004619030 0.002620654 4 6 0.002172248 0.001199381 -0.002401731 5 6 -0.002066251 -0.002580563 -0.000777450 6 6 0.004361981 -0.001118413 0.005550731 7 1 -0.000079947 0.000574868 0.000062865 8 1 0.000134166 -0.000332208 0.000524096 9 1 -0.001042661 0.000552317 -0.000439336 10 1 0.000331979 -0.000364141 0.000360856 11 1 0.000612717 0.000112188 0.000875826 12 1 0.001053000 -0.000674989 0.000187509 13 1 0.003360271 -0.005697518 0.001243643 14 1 -0.003403200 0.004620340 -0.003551430 15 1 -0.000334986 0.000506946 -0.000066618 16 1 -0.000652365 0.000555760 0.000645647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006751579 RMS 0.002769690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006271351 RMS 0.001271356 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.53D-03 DEPred=-3.21D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 8.99D-01 DXNew= 5.0454D+00 2.6981D+00 Trust test= 1.10D+00 RLast= 8.99D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.01303 0.01505 0.02058 0.02077 Eigenvalues --- 0.03022 0.03310 0.03458 0.03576 0.04563 Eigenvalues --- 0.04752 0.05378 0.05519 0.06203 0.09814 Eigenvalues --- 0.09976 0.10004 0.10410 0.10951 0.12607 Eigenvalues --- 0.14427 0.15799 0.15994 0.16128 0.18836 Eigenvalues --- 0.19559 0.26707 0.29312 0.29742 0.31174 Eigenvalues --- 0.34551 0.35373 0.35442 0.35548 0.35994 Eigenvalues --- 0.36521 0.36579 0.36800 0.37763 0.40578 Eigenvalues --- 0.58851 0.791741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03592280D-03 EMin= 4.03838781D-03 Quartic linear search produced a step of 0.36795. Iteration 1 RMS(Cart)= 0.02608033 RMS(Int)= 0.00063250 Iteration 2 RMS(Cart)= 0.00044018 RMS(Int)= 0.00050140 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00050140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49696 -0.00627 -0.00045 -0.00774 -0.00790 2.48905 R2 2.02847 -0.00019 0.00038 0.00000 0.00038 2.02885 R3 2.02848 -0.00090 0.00260 -0.00830 -0.00550 2.02298 R4 5.11809 0.00188 0.08028 0.00529 0.08548 5.20357 R5 2.49670 -0.00606 -0.00040 -0.00763 -0.00773 2.48897 R6 2.02844 -0.00016 0.00033 0.00008 0.00042 2.02885 R7 5.12849 0.00190 0.07989 0.00526 0.08503 5.21351 R8 2.02827 -0.00085 0.00284 -0.00835 -0.00531 2.02297 R9 2.85992 0.00103 0.00074 0.00667 0.00743 2.86736 R10 2.03566 -0.00035 -0.00026 -0.00078 -0.00104 2.03462 R11 2.90575 0.00234 -0.00032 0.01307 0.01237 2.91812 R12 2.05587 -0.00033 -0.00139 -0.00111 -0.00250 2.05338 R13 2.05515 -0.00058 0.00030 -0.00235 -0.00205 2.05310 R14 2.85963 0.00107 0.00066 0.00679 0.00746 2.86709 R15 2.05514 -0.00058 0.00032 -0.00237 -0.00205 2.05309 R16 2.05592 -0.00032 -0.00137 -0.00111 -0.00247 2.05345 R17 2.03569 -0.00036 -0.00029 -0.00076 -0.00105 2.03464 A1 2.12063 -0.00065 -0.00144 -0.00015 -0.00217 2.11847 A2 2.11249 0.00171 0.00802 0.00343 0.01026 2.12276 A3 1.35864 0.00102 -0.00515 0.01712 0.01149 1.37014 A4 2.04715 -0.00093 -0.00354 -0.00065 -0.00530 2.04185 A5 2.27328 -0.00021 0.02567 -0.00641 0.01979 2.29307 A6 1.06773 0.00138 0.00999 0.01353 0.02331 1.09105 A7 2.12042 -0.00065 -0.00129 -0.00019 -0.00202 2.11839 A8 1.35835 0.00102 -0.00535 0.01732 0.01151 1.36986 A9 2.11301 0.00169 0.00792 0.00316 0.00989 2.12290 A10 2.28063 -0.00022 0.02511 -0.00694 0.01867 2.29930 A11 2.04690 -0.00092 -0.00370 -0.00035 -0.00512 2.04178 A12 1.06299 0.00137 0.01018 0.01352 0.02351 1.08650 A13 2.20440 0.00062 -0.00295 0.01015 0.00619 2.21059 A14 2.08268 -0.00082 -0.00166 -0.00593 -0.00712 2.07555 A15 1.99548 0.00021 0.00452 -0.00385 0.00117 1.99665 A16 2.02995 -0.00007 -0.01262 0.01288 -0.00142 2.02852 A17 1.86023 0.00056 0.00106 0.00853 0.01013 1.87036 A18 1.92376 -0.00056 0.00267 -0.01344 -0.01051 1.91325 A19 1.87509 0.00039 0.00992 0.00065 0.01131 1.88640 A20 1.91301 -0.00032 -0.00186 -0.00769 -0.00959 1.90342 A21 1.85221 0.00008 0.00269 -0.00104 0.00150 1.85371 A22 2.03022 -0.00007 -0.01267 0.01301 -0.00135 2.02887 A23 1.91262 -0.00031 -0.00184 -0.00772 -0.00960 1.90302 A24 1.87555 0.00036 0.00991 0.00046 0.01112 1.88667 A25 1.92327 -0.00057 0.00279 -0.01346 -0.01040 1.91287 A26 1.86017 0.00058 0.00097 0.00865 0.01016 1.87033 A27 1.85247 0.00008 0.00268 -0.00109 0.00144 1.85391 A28 2.20411 0.00065 -0.00294 0.01017 0.00621 2.21032 A29 2.08306 -0.00086 -0.00175 -0.00598 -0.00727 2.07580 A30 1.99539 0.00022 0.00460 -0.00381 0.00130 1.99669 A31 2.01932 -0.00137 -0.01219 -0.00864 -0.02073 1.99859 A32 2.02610 -0.00138 -0.01266 -0.00866 -0.02121 2.00489 D1 -3.08810 -0.00068 0.00524 -0.01036 -0.00542 -3.09353 D2 0.01325 -0.00021 0.00176 0.00190 0.00345 0.01669 D3 0.13752 -0.00249 -0.02405 -0.04832 -0.07290 0.06462 D4 -3.04431 -0.00202 -0.02753 -0.03606 -0.06403 -3.10835 D5 0.92564 -0.00092 -0.02192 -0.01326 -0.03581 0.88983 D6 -2.25619 -0.00044 -0.02540 -0.00101 -0.02694 -2.28314 D7 0.70283 0.00149 -0.00839 0.05019 0.04172 0.74455 D8 -2.35814 -0.00026 -0.03662 0.01376 -0.02304 -2.38118 D9 -0.20985 0.00015 -0.00232 0.00995 0.00757 -0.20228 D10 -1.81857 -0.00018 0.00687 -0.00152 0.00566 -1.81291 D11 2.34930 -0.00013 0.00682 -0.01436 -0.00722 2.34208 D12 0.55678 0.00003 0.01499 -0.02592 -0.01080 0.54598 D13 -3.08667 -0.00072 0.00465 -0.01025 -0.00589 -3.09256 D14 0.01467 -0.00025 0.00133 0.00147 0.00260 0.01727 D15 0.91852 -0.00093 -0.02174 -0.01266 -0.03503 0.88349 D16 -2.26333 -0.00046 -0.02507 -0.00094 -0.02654 -2.28987 D17 0.13820 -0.00251 -0.02395 -0.04844 -0.07292 0.06528 D18 -3.04364 -0.00204 -0.02727 -0.03672 -0.06444 -3.10808 D19 -1.82552 -0.00014 0.00705 -0.00038 0.00696 -1.81856 D20 2.34094 -0.00010 0.00697 -0.01340 -0.00612 2.33482 D21 0.55511 0.00004 0.01510 -0.02582 -0.01060 0.54451 D22 0.69479 0.00151 -0.00833 0.05131 0.04290 0.73768 D23 -2.36691 -0.00021 -0.03593 0.01467 -0.02143 -2.38834 D24 -0.21114 0.00017 -0.00220 0.01004 0.00777 -0.20336 D25 0.24117 -0.00047 0.04334 -0.00398 0.03872 0.27989 D26 2.33091 0.00041 0.04899 0.01121 0.05995 2.39086 D27 -1.94967 0.00053 0.05401 0.00792 0.06190 -1.88777 D28 -2.86191 -0.00089 0.04661 -0.01513 0.03074 -2.83117 D29 -0.77217 -0.00002 0.05226 0.00006 0.05197 -0.72020 D30 1.23044 0.00010 0.05728 -0.00323 0.05392 1.28435 D31 -1.39232 0.00154 -0.07168 0.04081 -0.03056 -1.42287 D32 0.80316 0.00044 -0.07992 0.02603 -0.05389 0.74926 D33 2.80872 0.00057 -0.07245 0.02104 -0.05120 2.75752 D34 2.80916 0.00057 -0.07261 0.02117 -0.05123 2.75792 D35 -1.27856 -0.00053 -0.08085 0.00639 -0.07457 -1.35313 D36 0.72701 -0.00040 -0.07337 0.00140 -0.07187 0.65513 D37 0.80395 0.00042 -0.08009 0.02598 -0.05411 0.74984 D38 2.99942 -0.00068 -0.08833 0.01120 -0.07745 2.92197 D39 -1.27820 -0.00054 -0.08085 0.00621 -0.07475 -1.35295 D40 0.23080 -0.00043 0.04366 -0.00314 0.03988 0.27069 D41 -2.87229 -0.00086 0.04708 -0.01480 0.03154 -2.84075 D42 -1.95929 0.00055 0.05422 0.00872 0.06291 -1.89639 D43 1.22079 0.00012 0.05764 -0.00294 0.05456 1.27535 D44 2.32126 0.00042 0.04920 0.01200 0.06095 2.38221 D45 -0.78184 -0.00001 0.05262 0.00034 0.05261 -0.72923 Item Value Threshold Converged? Maximum Force 0.006271 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.079686 0.001800 NO RMS Displacement 0.026077 0.001200 NO Predicted change in Energy=-8.477107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827500 1.968490 2.565106 2 6 0 -0.644301 5.031383 1.226059 3 6 0 0.134068 4.428187 0.351377 4 6 0 -0.002547 3.003167 -0.151589 5 6 0 -1.359043 2.313761 0.111465 6 6 0 -1.553016 1.720182 1.494192 7 1 0 -1.013660 1.465836 3.495346 8 1 0 -0.495644 6.061464 1.489689 9 1 0 0.944153 4.980949 -0.092970 10 1 0 0.162074 3.024969 -1.225426 11 1 0 -2.160409 3.016482 -0.099172 12 1 0 -2.357831 1.008371 1.563796 13 1 0 -0.036624 2.689847 2.552452 14 1 0 -1.443224 4.514788 1.716811 15 1 0 -1.470152 1.503341 -0.603839 16 1 0 0.792931 2.391459 0.264833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.347824 0.000000 3 C 3.446059 1.317107 0.000000 4 C 3.021843 2.534447 1.517340 0.000000 5 C 2.534187 3.023019 2.599565 1.544202 0.000000 6 C 1.317151 3.444083 3.389037 2.599731 1.517200 7 H 1.073622 4.242548 4.469603 4.084835 3.505556 8 H 4.244890 1.073623 2.088033 3.505726 4.085368 9 H 4.390790 2.065325 1.076674 2.193467 3.529928 10 H 4.057528 3.268901 2.110951 1.086600 2.146366 11 H 3.158055 2.848622 2.731398 2.158540 1.086449 12 H 2.065517 4.385758 4.401666 3.531164 2.193374 13 H 1.070514 2.758873 2.809928 2.722346 2.801544 14 H 2.753608 1.070507 2.088004 2.802047 2.725572 15 H 3.266738 4.059265 3.469969 2.146595 1.086640 16 H 2.845339 3.155755 2.142394 1.086453 2.158831 6 7 8 9 10 6 C 0.000000 7 H 2.088113 0.000000 8 H 4.468197 5.040912 0.000000 9 H 4.403128 5.391202 2.396943 0.000000 10 H 3.469916 5.108712 4.126105 2.391644 0.000000 11 H 2.141991 4.079228 3.816784 3.673891 2.581172 12 H 1.076683 2.397281 5.385813 5.424882 4.265717 13 H 2.087967 1.828073 3.564823 3.634464 3.797913 14 H 2.805608 3.555816 1.828031 3.031861 3.667874 15 H 2.110834 4.124696 5.109697 4.264224 2.316437 16 H 2.732289 3.815333 4.077944 2.618463 1.737869 11 12 13 14 15 11 H 0.000000 12 H 2.614756 0.000000 13 H 3.412955 3.031963 0.000000 14 H 2.461112 3.626966 2.450965 0.000000 15 H 1.738027 2.394079 3.664010 3.801968 0.000000 16 H 3.040620 3.677980 2.451611 3.408395 2.581645 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 1.594128 -1.056848 0.513542 2 6 0 -1.592828 -1.059311 -0.511750 3 6 0 -1.674678 0.004407 0.260633 4 6 0 -0.587057 1.034524 0.502005 5 6 0 0.586794 1.035392 -0.501306 6 6 0 1.673615 0.003856 -0.263295 7 1 0 2.433916 -1.710714 0.654532 8 1 0 -2.433578 -1.711163 -0.656305 9 1 0 -2.602286 0.209979 0.767103 10 1 0 -1.059038 2.012733 0.469742 11 1 0 0.192847 0.924151 -1.507686 12 1 0 2.598267 0.205345 -0.776782 13 1 0 0.687183 -1.314661 1.020478 14 1 0 -0.683224 -1.321607 -1.011557 15 1 0 1.059643 2.013148 -0.466779 16 1 0 -0.193568 0.920674 1.508278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3137207 2.6811557 2.1298836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1254005592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686086556 A.U. after 10 cycles Convg = 0.6636D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001226241 -0.001007353 -0.001536853 2 6 0.001233047 -0.000414211 -0.001664076 3 6 -0.001577922 0.000741375 -0.000827935 4 6 0.000616841 0.000442255 0.000765391 5 6 -0.000665822 0.000259065 0.000809153 6 6 0.001647551 -0.001030444 0.000150160 7 1 -0.000561895 0.001053362 0.000228219 8 1 0.000576794 -0.000533844 0.000979644 9 1 0.000406402 -0.000304220 0.000063237 10 1 -0.000528377 0.000038917 0.000029447 11 1 -0.000491464 -0.000016556 0.000081397 12 1 -0.000384533 0.000239796 -0.000202797 13 1 0.002513016 -0.001372377 0.001288767 14 1 -0.002562977 0.001816990 -0.000298024 15 1 0.000518866 0.000009270 0.000065975 16 1 0.000486711 0.000077975 0.000068296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562977 RMS 0.000953341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001069680 RMS 0.000448452 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -9.59D-04 DEPred=-8.48D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D+00 1.0089D+00 Trust test= 1.13D+00 RLast= 3.36D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.01289 0.01495 0.02047 0.02183 Eigenvalues --- 0.02633 0.03373 0.03413 0.03605 0.04779 Eigenvalues --- 0.05052 0.05312 0.05363 0.05840 0.09698 Eigenvalues --- 0.09934 0.10009 0.10249 0.10745 0.12554 Eigenvalues --- 0.13768 0.15620 0.15995 0.16216 0.18999 Eigenvalues --- 0.19361 0.26892 0.29588 0.30309 0.31412 Eigenvalues --- 0.34854 0.35373 0.35442 0.35575 0.35997 Eigenvalues --- 0.36521 0.36645 0.36800 0.37763 0.40266 Eigenvalues --- 0.58874 0.785191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27610760D-04 EMin= 3.95301679D-03 Quartic linear search produced a step of 0.22726. Iteration 1 RMS(Cart)= 0.00947447 RMS(Int)= 0.00008181 Iteration 2 RMS(Cart)= 0.00005514 RMS(Int)= 0.00006854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48905 -0.00096 -0.00180 -0.00002 -0.00183 2.48723 R2 2.02885 -0.00020 0.00009 -0.00109 -0.00100 2.02785 R3 2.02298 0.00093 -0.00125 0.00415 0.00286 2.02584 R4 5.20357 0.00107 0.01943 0.02869 0.04811 5.25167 R5 2.48897 -0.00087 -0.00176 0.00016 -0.00161 2.48736 R6 2.02885 -0.00019 0.00009 -0.00106 -0.00096 2.02789 R7 5.21351 0.00107 0.01932 0.02846 0.04777 5.26128 R8 2.02297 0.00093 -0.00121 0.00421 0.00297 2.02593 R9 2.86736 -0.00071 0.00169 -0.00318 -0.00146 2.86590 R10 2.03462 0.00012 -0.00024 0.00048 0.00024 2.03486 R11 2.91812 0.00014 0.00281 0.00004 0.00290 2.92101 R12 2.05338 -0.00011 -0.00057 -0.00009 -0.00066 2.05271 R13 2.05310 0.00034 -0.00047 0.00144 0.00097 2.05407 R14 2.86709 -0.00069 0.00170 -0.00313 -0.00141 2.86568 R15 2.05309 0.00034 -0.00046 0.00143 0.00097 2.05406 R16 2.05345 -0.00010 -0.00056 -0.00006 -0.00062 2.05283 R17 2.03464 0.00012 -0.00024 0.00046 0.00022 2.03485 A1 2.11847 0.00003 -0.00049 -0.00080 -0.00137 2.11710 A2 2.12276 0.00050 0.00233 0.00186 0.00386 2.12662 A3 1.37014 0.00003 0.00261 -0.00047 0.00205 1.37218 A4 2.04185 -0.00054 -0.00121 -0.00105 -0.00238 2.03947 A5 2.29307 -0.00062 0.00450 -0.00655 -0.00206 2.29101 A6 1.09105 0.00084 0.00530 0.00729 0.01259 1.10364 A7 2.11839 0.00003 -0.00046 -0.00085 -0.00138 2.11701 A8 1.36986 0.00004 0.00262 -0.00015 0.00239 1.37225 A9 2.12290 0.00051 0.00225 0.00177 0.00368 2.12658 A10 2.29930 -0.00064 0.00424 -0.00721 -0.00298 2.29632 A11 2.04178 -0.00054 -0.00116 -0.00092 -0.00219 2.03960 A12 1.08650 0.00084 0.00534 0.00741 0.01276 1.09925 A13 2.21059 -0.00006 0.00141 -0.00071 0.00050 2.21109 A14 2.07555 0.00034 -0.00162 0.00296 0.00137 2.07692 A15 1.99665 -0.00027 0.00027 -0.00184 -0.00155 1.99510 A16 2.02852 0.00027 -0.00032 0.00090 0.00050 2.02902 A17 1.87036 -0.00005 0.00230 -0.00239 -0.00006 1.87029 A18 1.91325 -0.00022 -0.00239 -0.00017 -0.00258 1.91067 A19 1.88640 -0.00024 0.00257 -0.00529 -0.00270 1.88370 A20 1.90342 0.00009 -0.00218 0.00476 0.00257 1.90599 A21 1.85371 0.00013 0.00034 0.00208 0.00243 1.85614 A22 2.02887 0.00026 -0.00031 0.00092 0.00053 2.02940 A23 1.90302 0.00010 -0.00218 0.00488 0.00269 1.90572 A24 1.88667 -0.00025 0.00253 -0.00531 -0.00277 1.88390 A25 1.91287 -0.00022 -0.00236 -0.00027 -0.00265 1.91022 A26 1.87033 -0.00004 0.00231 -0.00231 0.00002 1.87035 A27 1.85391 0.00013 0.00033 0.00198 0.00232 1.85623 A28 2.21032 -0.00002 0.00141 -0.00040 0.00081 2.21113 A29 2.07580 0.00031 -0.00165 0.00287 0.00124 2.07704 A30 1.99669 -0.00028 0.00029 -0.00206 -0.00174 1.99495 A31 1.99859 -0.00089 -0.00471 -0.00672 -0.01146 1.98714 A32 2.00489 -0.00090 -0.00482 -0.00694 -0.01179 1.99310 D1 -3.09353 -0.00079 -0.00123 -0.01592 -0.01719 -3.11072 D2 0.01669 -0.00043 0.00078 0.00051 0.00127 0.01797 D3 0.06462 -0.00089 -0.01657 -0.01601 -0.03266 0.03196 D4 -3.10835 -0.00054 -0.01455 0.00042 -0.01419 -3.12254 D5 0.88983 -0.00007 -0.00814 -0.00752 -0.01564 0.87419 D6 -2.28314 0.00028 -0.00612 0.00891 0.00282 -2.28031 D7 0.74455 0.00037 0.00948 0.00710 0.01653 0.76108 D8 -2.38118 0.00026 -0.00524 0.00702 0.00171 -2.37947 D9 -0.20228 -0.00008 0.00172 0.00162 0.00327 -0.19900 D10 -1.81291 0.00010 0.00129 0.00006 0.00138 -1.81154 D11 2.34208 0.00022 -0.00164 0.00362 0.00202 2.34410 D12 0.54598 0.00009 -0.00245 -0.00283 -0.00524 0.54074 D13 -3.09256 -0.00080 -0.00134 -0.01604 -0.01742 -3.10998 D14 0.01727 -0.00044 0.00059 0.00060 0.00117 0.01844 D15 0.88349 -0.00007 -0.00796 -0.00702 -0.01497 0.86852 D16 -2.28987 0.00029 -0.00603 0.00961 0.00362 -2.28625 D17 0.06528 -0.00090 -0.01657 -0.01612 -0.03278 0.03251 D18 -3.10808 -0.00055 -0.01464 0.00052 -0.01419 -3.12226 D19 -1.81856 0.00011 0.00158 0.00073 0.00233 -1.81623 D20 2.33482 0.00024 -0.00139 0.00433 0.00297 2.33779 D21 0.54451 0.00009 -0.00241 -0.00275 -0.00513 0.53938 D22 0.73768 0.00040 0.00975 0.00798 0.01767 0.75535 D23 -2.38834 0.00029 -0.00487 0.00791 0.00296 -2.38539 D24 -0.20336 -0.00008 0.00177 0.00168 0.00338 -0.19998 D25 0.27989 -0.00003 0.00880 0.00877 0.01755 0.29744 D26 2.39086 -0.00019 0.01362 0.00070 0.01433 2.40519 D27 -1.88777 -0.00017 0.01407 0.00178 0.01585 -1.87192 D28 -2.83117 -0.00038 0.00699 -0.00730 -0.00034 -2.83151 D29 -0.72020 -0.00055 0.01181 -0.01536 -0.00356 -0.72376 D30 1.28435 -0.00052 0.01225 -0.01429 -0.00204 1.28231 D31 -1.42287 -0.00009 -0.00694 -0.01267 -0.01956 -1.44244 D32 0.74926 -0.00010 -0.01225 -0.00827 -0.02049 0.72877 D33 2.75752 -0.00003 -0.01164 -0.00622 -0.01783 2.73969 D34 2.75792 -0.00003 -0.01164 -0.00613 -0.01775 2.74017 D35 -1.35313 -0.00004 -0.01695 -0.00173 -0.01868 -1.37180 D36 0.65513 0.00003 -0.01633 0.00032 -0.01602 0.63912 D37 0.74984 -0.00011 -0.01230 -0.00824 -0.02051 0.72933 D38 2.92197 -0.00012 -0.01760 -0.00383 -0.02143 2.90054 D39 -1.35295 -0.00004 -0.01699 -0.00178 -0.01878 -1.37173 D40 0.27069 -0.00001 0.00906 0.00946 0.01851 0.28920 D41 -2.84075 -0.00036 0.00717 -0.00640 0.00075 -2.84000 D42 -1.89639 -0.00017 0.01430 0.00239 0.01669 -1.87970 D43 1.27535 -0.00051 0.01240 -0.01347 -0.00107 1.27428 D44 2.38221 -0.00019 0.01385 0.00144 0.01530 2.39751 D45 -0.72923 -0.00054 0.01196 -0.01442 -0.00247 -0.73170 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.030840 0.001800 NO RMS Displacement 0.009473 0.001200 NO Predicted change in Energy=-1.472171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830897 1.961022 2.567370 2 6 0 -0.640941 5.038120 1.221925 3 6 0 0.129904 4.434334 0.342286 4 6 0 -0.002255 3.005485 -0.148537 5 6 0 -1.359603 2.314641 0.115349 6 6 0 -1.548231 1.709367 1.492919 7 1 0 -1.023731 1.459833 3.496431 8 1 0 -0.485316 6.066360 1.486642 9 1 0 0.941387 4.983287 -0.104538 10 1 0 0.163040 3.018796 -1.222054 11 1 0 -2.163489 3.018625 -0.083789 12 1 0 -2.353672 0.997639 1.557748 13 1 0 -0.029957 2.673527 2.558670 14 1 0 -1.450490 4.530090 1.707606 15 1 0 -1.471584 1.510375 -0.606239 16 1 0 0.795108 2.401173 0.276339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.363754 0.000000 3 C 3.462862 1.316255 0.000000 4 C 3.025509 2.533316 1.516569 0.000000 5 C 2.533177 3.026273 2.600621 1.545734 0.000000 6 C 1.316185 3.460811 3.400814 2.600834 1.516455 7 H 1.073093 4.257234 4.486330 4.088794 3.503601 8 H 4.259249 1.073113 2.086039 3.503729 4.089037 9 H 4.406152 2.065496 1.076803 2.191825 3.530521 10 H 4.057897 3.270641 2.109978 1.086250 2.145442 11 H 3.150075 2.846297 2.728631 2.162243 1.086960 12 H 2.065500 4.401331 4.410938 3.531574 2.191616 13 H 1.072028 2.784150 2.835199 2.727623 2.804741 14 H 2.779065 1.072078 2.090674 2.804830 2.729791 15 H 3.268847 4.059204 3.466122 2.145641 1.086311 16 H 2.843669 3.147993 2.140231 1.086969 2.162449 6 7 8 9 10 6 C 0.000000 7 H 2.086007 0.000000 8 H 4.484776 5.054625 0.000000 9 H 4.412326 5.407716 2.395910 0.000000 10 H 3.466140 5.109098 4.128565 2.390375 0.000000 11 H 2.139792 4.067783 3.817226 3.674314 2.590055 12 H 1.076799 2.396009 5.402569 5.431943 4.259837 13 H 2.090594 1.827576 3.587187 3.656662 3.801359 14 H 2.830569 3.578896 1.827707 3.034853 3.670204 15 H 2.109961 4.127351 5.109783 4.258551 2.307934 16 H 2.729451 3.816188 4.066684 2.614149 1.739582 11 12 13 14 15 11 H 0.000000 12 H 2.610593 0.000000 13 H 3.413743 3.034814 0.000000 14 H 2.449896 3.649165 2.487780 0.000000 15 H 1.739684 2.392450 3.667132 3.804340 0.000000 16 H 3.043721 3.677871 2.442119 3.409329 2.590437 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 1.603931 -1.056487 0.509242 2 6 0 -1.602426 -1.058917 -0.507670 3 6 0 -1.681178 0.009341 0.257281 4 6 0 -0.586915 1.030104 0.503478 5 6 0 0.586382 1.030922 -0.502836 6 6 0 1.680123 0.009053 -0.259628 7 1 0 2.444799 -1.709960 0.641310 8 1 0 -2.443949 -1.710917 -0.642969 9 1 0 -2.605729 0.218637 0.768070 10 1 0 -1.051895 2.011411 0.475741 11 1 0 0.194083 0.908582 -1.509125 12 1 0 2.601921 0.214973 -0.776718 13 1 0 0.703706 -1.314198 1.031185 14 1 0 -0.699436 -1.320190 -1.023128 15 1 0 1.051926 2.011974 -0.473203 16 1 0 -0.194931 0.905595 1.509633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3351938 2.6622380 2.1199484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9632040593 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686289760 A.U. after 9 cycles Convg = 0.6863D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126971 -0.001295931 -0.000966203 2 6 -0.001054643 0.000076071 -0.001683701 3 6 -0.000048096 -0.000359387 0.000042785 4 6 -0.000580117 0.000655133 0.000126493 5 6 0.000548478 -0.000334579 0.000585243 6 6 0.000021634 0.000272113 -0.000283758 7 1 -0.000434741 0.000699149 0.000596329 8 1 0.000417145 -0.000043093 0.000957726 9 1 0.000326361 -0.000169373 0.000304545 10 1 -0.000120832 -0.000148510 -0.000136918 11 1 0.000017921 -0.000250409 -0.000118352 12 1 -0.000332749 0.000318368 0.000065419 13 1 0.000870770 -0.001166282 0.001140314 14 1 -0.000885155 0.001648677 -0.000182226 15 1 0.000128587 0.000006323 -0.000178970 16 1 -0.000001534 0.000091732 -0.000268726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683701 RMS 0.000636518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000947478 RMS 0.000282324 Search for a local minimum. Step number 13 out of a maximum of 100 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 11 12 13 DE= -2.03D-04 DEPred=-1.47D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D+00 3.6254D-01 Trust test= 1.38D+00 RLast= 1.21D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00414 0.01280 0.01542 0.01677 0.02049 Eigenvalues --- 0.02343 0.03427 0.03610 0.03766 0.04556 Eigenvalues --- 0.04818 0.05091 0.05365 0.05805 0.09663 Eigenvalues --- 0.09934 0.09999 0.10504 0.10574 0.12542 Eigenvalues --- 0.12967 0.15524 0.16000 0.16191 0.19208 Eigenvalues --- 0.19260 0.27165 0.29726 0.30197 0.31575 Eigenvalues --- 0.35373 0.35442 0.35466 0.35597 0.36007 Eigenvalues --- 0.36521 0.36677 0.36800 0.37960 0.40153 Eigenvalues --- 0.58891 0.799171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.71327415D-05. DIIS coeffs: 1.61821 -0.61821 Iteration 1 RMS(Cart)= 0.00921309 RMS(Int)= 0.00005793 Iteration 2 RMS(Cart)= 0.00005692 RMS(Int)= 0.00003634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48723 0.00017 -0.00113 -0.00049 -0.00162 2.48561 R2 2.02785 0.00027 -0.00062 0.00091 0.00029 2.02815 R3 2.02584 -0.00016 0.00177 -0.00208 -0.00034 2.02550 R4 5.25167 0.00095 0.02974 0.03506 0.06481 5.31648 R5 2.48736 0.00011 -0.00100 -0.00059 -0.00159 2.48577 R6 2.02789 0.00026 -0.00060 0.00087 0.00028 2.02817 R7 5.26128 0.00092 0.02953 0.03481 0.06434 5.32562 R8 2.02593 -0.00019 0.00184 -0.00217 -0.00036 2.02558 R9 2.86590 -0.00025 -0.00090 0.00042 -0.00047 2.86543 R10 2.03486 0.00003 0.00015 0.00002 0.00017 2.03504 R11 2.92101 -0.00045 0.00179 -0.00062 0.00119 2.92220 R12 2.05271 0.00012 -0.00041 0.00048 0.00007 2.05278 R13 2.05407 -0.00016 0.00060 -0.00089 -0.00029 2.05379 R14 2.86568 -0.00024 -0.00087 0.00046 -0.00040 2.86528 R15 2.05406 -0.00015 0.00060 -0.00087 -0.00028 2.05378 R16 2.05283 0.00010 -0.00038 0.00043 0.00004 2.05287 R17 2.03485 0.00004 0.00013 0.00006 0.00020 2.03505 A1 2.11710 0.00017 -0.00085 0.00043 -0.00044 2.11666 A2 2.12662 0.00027 0.00239 0.00172 0.00401 2.13063 A3 1.37218 -0.00019 0.00127 -0.00457 -0.00332 1.36886 A4 2.03947 -0.00044 -0.00147 -0.00215 -0.00357 2.03590 A5 2.29101 -0.00055 -0.00127 -0.00665 -0.00798 2.28302 A6 1.10364 0.00056 0.00778 0.00732 0.01512 1.11876 A7 2.11701 0.00017 -0.00085 0.00045 -0.00043 2.11659 A8 1.37225 -0.00018 0.00147 -0.00433 -0.00286 1.36939 A9 2.12658 0.00028 0.00227 0.00160 0.00375 2.13033 A10 2.29632 -0.00057 -0.00184 -0.00739 -0.00930 2.28702 A11 2.03960 -0.00045 -0.00135 -0.00206 -0.00333 2.03627 A12 1.09925 0.00057 0.00789 0.00742 0.01532 1.11457 A13 2.21109 0.00006 0.00031 0.00278 0.00299 2.21408 A14 2.07692 0.00002 0.00085 -0.00163 -0.00081 2.07611 A15 1.99510 -0.00008 -0.00096 -0.00113 -0.00211 1.99299 A16 2.02902 0.00007 0.00031 0.00404 0.00434 2.03336 A17 1.87029 0.00012 -0.00004 0.00236 0.00233 1.87262 A18 1.91067 -0.00005 -0.00159 -0.00229 -0.00388 1.90679 A19 1.88370 -0.00001 -0.00167 0.00030 -0.00138 1.88232 A20 1.90599 -0.00010 0.00159 -0.00285 -0.00125 1.90474 A21 1.85614 -0.00005 0.00150 -0.00191 -0.00041 1.85572 A22 2.02940 0.00007 0.00033 0.00410 0.00441 2.03381 A23 1.90572 -0.00010 0.00167 -0.00289 -0.00121 1.90451 A24 1.88390 0.00000 -0.00171 0.00030 -0.00141 1.88249 A25 1.91022 -0.00004 -0.00164 -0.00218 -0.00382 1.90640 A26 1.87035 0.00012 0.00001 0.00220 0.00223 1.87257 A27 1.85623 -0.00004 0.00143 -0.00189 -0.00046 1.85577 A28 2.21113 0.00005 0.00050 0.00289 0.00329 2.21442 A29 2.07704 0.00002 0.00077 -0.00168 -0.00094 2.07610 A30 1.99495 -0.00008 -0.00108 -0.00119 -0.00229 1.99266 A31 1.98714 -0.00058 -0.00708 -0.00684 -0.01395 1.97318 A32 1.99310 -0.00059 -0.00729 -0.00699 -0.01430 1.97880 D1 -3.11072 -0.00042 -0.01063 -0.00530 -0.01596 -3.12667 D2 0.01797 -0.00035 0.00079 -0.00363 -0.00285 0.01512 D3 0.03196 -0.00009 -0.02019 0.00100 -0.01923 0.01273 D4 -3.12254 -0.00001 -0.00877 0.00268 -0.00612 -3.12866 D5 0.87419 0.00031 -0.00967 0.00548 -0.00417 0.87002 D6 -2.28031 0.00038 0.00175 0.00715 0.00894 -2.27137 D7 0.76108 0.00006 0.01022 0.00108 0.01124 0.77232 D8 -2.37947 0.00038 0.00106 0.00711 0.00810 -2.37137 D9 -0.19900 0.00002 0.00202 0.00196 0.00392 -0.19509 D10 -1.81154 0.00001 0.00085 -0.00207 -0.00121 -1.81275 D11 2.34410 0.00012 0.00125 0.00355 0.00476 2.34886 D12 0.54074 0.00011 -0.00324 -0.00130 -0.00451 0.53623 D13 -3.10998 -0.00043 -0.01077 -0.00550 -0.01630 -3.12628 D14 0.01844 -0.00035 0.00073 -0.00372 -0.00301 0.01543 D15 0.86852 0.00032 -0.00925 0.00603 -0.00320 0.86532 D16 -2.28625 0.00040 0.00224 0.00781 0.01009 -2.27616 D17 0.03251 -0.00009 -0.02026 0.00107 -0.01925 0.01326 D18 -3.12226 -0.00001 -0.00877 0.00285 -0.00596 -3.12822 D19 -1.81623 0.00001 0.00144 -0.00155 -0.00011 -1.81634 D20 2.33779 0.00013 0.00184 0.00416 0.00593 2.34373 D21 0.53938 0.00011 -0.00317 -0.00125 -0.00439 0.53499 D22 0.75535 0.00008 0.01093 0.00176 0.01262 0.76797 D23 -2.38539 0.00041 0.00183 0.00805 0.00979 -2.37559 D24 -0.19998 0.00002 0.00209 0.00201 0.00402 -0.19596 D25 0.29744 -0.00029 0.01085 -0.01238 -0.00154 0.29589 D26 2.40519 -0.00016 0.00886 -0.00756 0.00130 2.40649 D27 -1.87192 -0.00017 0.00980 -0.00970 0.00009 -1.87183 D28 -2.83151 -0.00036 -0.00021 -0.01408 -0.01430 -2.84581 D29 -0.72376 -0.00024 -0.00220 -0.00926 -0.01146 -0.73521 D30 1.28231 -0.00025 -0.00126 -0.01141 -0.01266 1.26965 D31 -1.44244 0.00022 -0.01209 0.01072 -0.00135 -1.44378 D32 0.72877 0.00013 -0.01267 0.00848 -0.00417 0.72460 D33 2.73969 0.00002 -0.01102 0.00491 -0.00610 2.73360 D34 2.74017 0.00002 -0.01097 0.00475 -0.00621 2.73396 D35 -1.37180 -0.00007 -0.01155 0.00251 -0.00904 -1.38084 D36 0.63912 -0.00018 -0.00990 -0.00106 -0.01096 0.62815 D37 0.72933 0.00013 -0.01268 0.00833 -0.00434 0.72499 D38 2.90054 0.00004 -0.01325 0.00609 -0.00717 2.89337 D39 -1.37173 -0.00007 -0.01161 0.00252 -0.00909 -1.38082 D40 0.28920 -0.00029 0.01144 -0.01163 -0.00019 0.28901 D41 -2.84000 -0.00036 0.00046 -0.01323 -0.01278 -2.85278 D42 -1.87970 -0.00017 0.01032 -0.00903 0.00129 -1.87841 D43 1.27428 -0.00024 -0.00066 -0.01064 -0.01129 1.26299 D44 2.39751 -0.00016 0.00946 -0.00689 0.00257 2.40008 D45 -0.73170 -0.00023 -0.00153 -0.00849 -0.01001 -0.74170 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.039269 0.001800 NO RMS Displacement 0.009197 0.001200 NO Predicted change in Energy=-1.138038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831210 1.951056 2.570772 2 6 0 -0.640731 5.047255 1.216425 3 6 0 0.126256 4.440011 0.337055 4 6 0 -0.004548 3.010051 -0.150113 5 6 0 -1.357462 2.310759 0.117941 6 6 0 -1.544086 1.701686 1.493873 7 1 0 -1.034704 1.455521 3.500771 8 1 0 -0.474219 6.072376 1.487138 9 1 0 0.943773 4.983832 -0.105241 10 1 0 0.158855 3.018548 -1.224004 11 1 0 -2.165067 3.011788 -0.075706 12 1 0 -2.354867 0.995764 1.557334 13 1 0 -0.020977 2.652747 2.567154 14 1 0 -1.460200 4.549975 1.696142 15 1 0 -1.467904 1.509677 -0.607449 16 1 0 0.796363 2.411629 0.276036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.384816 0.000000 3 C 3.478668 1.315411 0.000000 4 C 3.034478 2.534237 1.516320 0.000000 5 C 2.534306 3.034597 2.604447 1.546363 0.000000 6 C 1.315329 3.476473 3.409795 2.604744 1.516242 7 H 1.073249 4.274810 4.501567 4.099602 3.504160 8 H 4.276328 1.073259 2.085156 3.504142 4.099338 9 H 4.416938 2.064335 1.076894 2.190237 3.534234 10 H 4.064492 3.272718 2.111522 1.086285 2.144994 11 H 3.147724 2.852425 2.731365 2.161800 1.086814 12 H 2.064260 4.412376 4.416774 3.535071 2.189950 13 H 1.071849 2.818197 2.861700 2.740707 2.811012 14 H 2.813358 1.071888 2.091902 2.810506 2.741415 15 H 3.271282 4.065119 3.467030 2.145155 1.086334 16 H 2.850778 3.145806 2.137078 1.086817 2.161974 6 7 8 9 10 6 C 0.000000 7 H 2.085115 0.000000 8 H 4.499733 5.067959 0.000000 9 H 4.418042 5.419102 2.394013 0.000000 10 H 3.467131 5.117727 4.132425 2.393756 0.000000 11 H 2.136718 4.060895 3.829967 3.681673 2.592151 12 H 1.076902 2.393982 5.414218 5.435979 4.259847 13 H 2.091963 1.825550 3.614654 3.675105 3.813007 14 H 2.856694 3.607406 1.825800 3.035177 3.673399 15 H 2.111451 4.131351 5.117903 4.258891 2.302863 16 H 2.732188 3.829604 4.059830 2.604483 1.739220 11 12 13 14 15 11 H 0.000000 12 H 2.601384 0.000000 13 H 3.422095 3.035189 0.000000 14 H 2.449959 3.667713 2.535646 0.000000 15 H 1.739288 2.395224 3.671282 3.814447 0.000000 16 H 3.042035 3.684651 2.444464 3.417792 2.592483 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 1.615553 -1.056025 0.507774 2 6 0 -1.613722 -1.058382 -0.506504 3 6 0 -1.685902 0.010868 0.256254 4 6 0 -0.589228 1.028911 0.501450 5 6 0 0.588292 1.029650 -0.500889 6 6 0 1.684858 0.011003 -0.258213 7 1 0 2.456147 -1.712802 0.625706 8 1 0 -2.454504 -1.714438 -0.627175 9 1 0 -2.604999 0.218090 0.777812 10 1 0 -1.049757 2.012384 0.474830 11 1 0 0.198881 0.903376 -1.507656 12 1 0 2.601462 0.215854 -0.785081 13 1 0 0.724824 -1.313942 1.045308 14 1 0 -0.720186 -1.318633 -1.038301 15 1 0 1.049104 2.013004 -0.472778 16 1 0 -0.200068 0.900961 1.508105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3427978 2.6423914 2.1075281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7180549298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686460836 A.U. after 9 cycles Convg = 0.8141D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002041417 -0.001464444 0.000060194 2 6 -0.001964016 0.000906664 -0.001178438 3 6 0.001009685 -0.001193486 0.000036777 4 6 -0.000894103 0.000166326 0.000170442 5 6 0.000871925 0.000027697 0.000272690 6 6 -0.001039251 0.000794153 -0.000976461 7 1 -0.000274586 0.000381739 0.000390891 8 1 0.000249031 0.000021033 0.000579288 9 1 0.000299765 -0.000158419 0.000314108 10 1 -0.000053441 0.000025680 -0.000074317 11 1 -0.000161972 -0.000197064 -0.000245329 12 1 -0.000306488 0.000325862 0.000087175 13 1 0.000582090 -0.000428713 0.000752454 14 1 -0.000602196 0.000897712 0.000132626 15 1 0.000056288 -0.000067534 -0.000017600 16 1 0.000185852 -0.000037205 -0.000304501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041417 RMS 0.000691072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001144966 RMS 0.000304121 Search for a local minimum. Step number 14 out of a maximum of 100 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 11 12 13 14 DE= -1.71D-04 DEPred=-1.14D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D+00 3.4253D-01 Trust test= 1.50D+00 RLast= 1.14D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00400 0.00786 0.01278 0.01660 0.02051 Eigenvalues --- 0.02425 0.03462 0.03618 0.03908 0.04415 Eigenvalues --- 0.04865 0.05333 0.05362 0.05906 0.09647 Eigenvalues --- 0.09967 0.10068 0.10493 0.10977 0.12564 Eigenvalues --- 0.12895 0.15455 0.16001 0.16237 0.19261 Eigenvalues --- 0.19795 0.27155 0.29814 0.30225 0.31768 Eigenvalues --- 0.35373 0.35442 0.35532 0.35753 0.36007 Eigenvalues --- 0.36521 0.36744 0.36800 0.37962 0.40023 Eigenvalues --- 0.58907 0.822501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.51946882D-05. DIIS coeffs: 2.11489 -1.21045 0.09556 Iteration 1 RMS(Cart)= 0.01414081 RMS(Int)= 0.00013173 Iteration 2 RMS(Cart)= 0.00014109 RMS(Int)= 0.00008548 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008548 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48561 0.00114 -0.00163 0.00128 -0.00031 2.48530 R2 2.02815 0.00021 0.00042 -0.00028 0.00014 2.02829 R3 2.02550 -0.00005 -0.00065 0.00173 0.00108 2.02658 R4 5.31648 0.00062 0.06765 0.04080 0.10849 5.42496 R5 2.48577 0.00106 -0.00162 0.00129 -0.00031 2.48545 R6 2.02817 0.00020 0.00040 -0.00027 0.00013 2.02829 R7 5.32562 0.00059 0.06717 0.04047 0.10766 5.43328 R8 2.02558 -0.00008 -0.00068 0.00174 0.00107 2.02665 R9 2.86543 -0.00025 -0.00038 -0.00134 -0.00178 2.86365 R10 2.03504 0.00002 0.00017 0.00007 0.00024 2.03527 R11 2.92220 -0.00062 0.00105 -0.00141 -0.00045 2.92175 R12 2.05278 0.00007 0.00014 0.00004 0.00018 2.05296 R13 2.05379 0.00004 -0.00041 0.00099 0.00058 2.05436 R14 2.86528 -0.00025 -0.00031 -0.00133 -0.00168 2.86360 R15 2.05378 0.00004 -0.00040 0.00097 0.00057 2.05435 R16 2.05287 0.00006 0.00011 0.00005 0.00016 2.05303 R17 2.03505 0.00002 0.00020 0.00006 0.00025 2.03530 A1 2.11666 0.00017 -0.00036 -0.00051 -0.00112 2.11553 A2 2.13063 0.00007 0.00410 0.00167 0.00583 2.13646 A3 1.36886 -0.00048 -0.00390 -0.01072 -0.01459 1.35427 A4 2.03590 -0.00024 -0.00375 -0.00114 -0.00472 2.03118 A5 2.28302 -0.00038 -0.00870 -0.00335 -0.01224 2.27079 A6 1.11876 0.00053 0.01565 0.00874 0.02438 1.14314 A7 2.11659 0.00019 -0.00034 -0.00037 -0.00099 2.11559 A8 1.36939 -0.00048 -0.00342 -0.01057 -0.01397 1.35542 A9 2.13033 0.00008 0.00383 0.00162 0.00549 2.13581 A10 2.28702 -0.00040 -0.01009 -0.00400 -0.01429 2.27273 A11 2.03627 -0.00026 -0.00350 -0.00123 -0.00451 2.03176 A12 1.11457 0.00054 0.01587 0.00889 0.02476 1.13933 A13 2.21408 0.00005 0.00329 0.00047 0.00377 2.21786 A14 2.07611 0.00001 -0.00103 0.00008 -0.00101 2.07511 A15 1.99299 -0.00006 -0.00221 -0.00055 -0.00282 1.99017 A16 2.03336 -0.00017 0.00479 -0.00044 0.00427 2.03763 A17 1.87262 -0.00001 0.00260 -0.00265 -0.00002 1.87261 A18 1.90679 0.00012 -0.00408 0.00105 -0.00302 1.90377 A19 1.88232 0.00010 -0.00127 -0.00102 -0.00228 1.88004 A20 1.90474 0.00006 -0.00164 0.00319 0.00157 1.90631 A21 1.85572 -0.00011 -0.00069 -0.00029 -0.00099 1.85473 A22 2.03381 -0.00017 0.00486 -0.00044 0.00434 2.03815 A23 1.90451 0.00006 -0.00161 0.00320 0.00162 1.90613 A24 1.88249 0.00011 -0.00131 -0.00105 -0.00235 1.88014 A25 1.90640 0.00013 -0.00401 0.00104 -0.00296 1.90344 A26 1.87257 -0.00001 0.00248 -0.00259 -0.00008 1.87249 A27 1.85577 -0.00011 -0.00073 -0.00032 -0.00106 1.85471 A28 2.21442 0.00003 0.00359 0.00057 0.00419 2.21861 A29 2.07610 0.00001 -0.00116 -0.00001 -0.00123 2.07487 A30 1.99266 -0.00004 -0.00238 -0.00056 -0.00300 1.98966 A31 1.97318 -0.00053 -0.01446 -0.00837 -0.02285 1.95033 A32 1.97880 -0.00054 -0.01482 -0.00862 -0.02346 1.95534 D1 -3.12667 -0.00010 -0.01615 -0.00184 -0.01800 3.13851 D2 0.01512 -0.00024 -0.00329 -0.00361 -0.00691 0.00821 D3 0.01273 0.00040 -0.01832 0.00866 -0.00969 0.00304 D4 -3.12866 0.00026 -0.00547 0.00688 0.00141 -3.12726 D5 0.87002 0.00062 -0.00315 0.00903 0.00585 0.87587 D6 -2.27137 0.00048 0.00970 0.00726 0.01695 -2.25443 D7 0.77232 -0.00020 0.01095 -0.00724 0.00360 0.77592 D8 -2.37137 0.00028 0.00887 0.00279 0.01154 -2.35983 D9 -0.19509 0.00004 0.00406 0.00163 0.00553 -0.18955 D10 -1.81275 -0.00015 -0.00148 -0.00602 -0.00744 -1.82019 D11 2.34886 0.00014 0.00511 0.00516 0.00998 2.35883 D12 0.53623 -0.00004 -0.00453 -0.00099 -0.00550 0.53073 D13 -3.12628 -0.00010 -0.01651 -0.00212 -0.01866 3.13824 D14 0.01543 -0.00024 -0.00347 -0.00378 -0.00726 0.00817 D15 0.86532 0.00063 -0.00214 0.00942 0.00727 0.87258 D16 -2.27616 0.00049 0.01090 0.00776 0.01867 -2.25749 D17 0.01326 0.00040 -0.01833 0.00867 -0.00971 0.00355 D18 -3.12822 0.00026 -0.00529 0.00701 0.00170 -3.12653 D19 -1.81634 -0.00015 -0.00034 -0.00567 -0.00596 -1.82230 D20 2.34373 0.00015 0.00633 0.00550 0.01148 2.35520 D21 0.53499 -0.00004 -0.00440 -0.00091 -0.00532 0.52967 D22 0.76797 -0.00019 0.01238 -0.00675 0.00550 0.77347 D23 -2.37559 0.00029 0.01064 0.00357 0.01406 -2.36153 D24 -0.19596 0.00004 0.00416 0.00169 0.00569 -0.19027 D25 0.29589 -0.00023 -0.00340 -0.01048 -0.01390 0.28199 D26 2.40649 -0.00022 0.00008 -0.01413 -0.01404 2.39245 D27 -1.87183 -0.00029 -0.00141 -0.01534 -0.01673 -1.88856 D28 -2.84581 -0.00010 -0.01591 -0.00889 -0.02483 -2.87064 D29 -0.73521 -0.00008 -0.01243 -0.01253 -0.02497 -0.76019 D30 1.26965 -0.00015 -0.01392 -0.01375 -0.02766 1.24199 D31 -1.44378 -0.00009 0.00037 -0.00216 -0.00176 -1.44554 D32 0.72460 0.00000 -0.00270 0.00160 -0.00109 0.72351 D33 2.73360 -0.00004 -0.00510 0.00232 -0.00275 2.73085 D34 2.73396 -0.00004 -0.00523 0.00237 -0.00284 2.73112 D35 -1.38084 0.00004 -0.00829 0.00613 -0.00217 -1.38301 D36 0.62815 0.00001 -0.01069 0.00685 -0.00383 0.62432 D37 0.72499 -0.00001 -0.00288 0.00160 -0.00127 0.72372 D38 2.89337 0.00008 -0.00594 0.00536 -0.00059 2.89278 D39 -1.38082 0.00005 -0.00834 0.00609 -0.00226 -1.38307 D40 0.28901 -0.00023 -0.00199 -0.00989 -0.01189 0.27712 D41 -2.85278 -0.00010 -0.01432 -0.00819 -0.02252 -2.87530 D42 -1.87841 -0.00029 -0.00016 -0.01476 -0.01490 -1.89331 D43 1.26299 -0.00015 -0.01249 -0.01306 -0.02553 1.23746 D44 2.40008 -0.00022 0.00141 -0.01354 -0.01213 2.38795 D45 -0.74170 -0.00008 -0.01092 -0.01184 -0.02276 -0.76447 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.061817 0.001800 NO RMS Displacement 0.014129 0.001200 NO Predicted change in Energy=-1.355050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824322 1.932260 2.573414 2 6 0 -0.647578 5.061626 1.203294 3 6 0 0.123066 4.445239 0.333785 4 6 0 -0.007059 3.014865 -0.149409 5 6 0 -1.355286 2.308516 0.122352 6 6 0 -1.540297 1.695735 1.495873 7 1 0 -1.042024 1.443939 3.504097 8 1 0 -0.466489 6.082292 1.481642 9 1 0 0.953362 4.979623 -0.096350 10 1 0 0.152126 3.021288 -1.224042 11 1 0 -2.168520 3.004271 -0.068434 12 1 0 -2.362989 1.003541 1.559528 13 1 0 -0.001498 2.620034 2.577264 14 1 0 -1.480604 4.578922 1.675762 15 1 0 -1.462139 1.508652 -0.605043 16 1 0 0.799526 2.421869 0.274396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.420731 0.000000 3 C 3.496933 1.315246 0.000000 4 C 3.041992 2.535606 1.515380 0.000000 5 C 2.535980 3.041200 2.606878 1.546123 0.000000 6 C 1.315165 3.494534 3.417161 2.607273 1.515351 7 H 1.073323 4.305455 4.518419 4.109387 3.504544 8 H 4.306133 1.073327 2.084489 3.504356 4.108408 9 H 4.424277 2.063688 1.077021 2.187578 3.537301 10 H 4.069411 3.270240 2.110760 1.086379 2.143154 11 H 3.152052 2.857143 2.736701 2.163003 1.087117 12 H 2.063487 4.420135 4.419072 3.537838 2.187213 13 H 1.072421 2.875167 2.894838 2.755117 2.820705 14 H 2.870768 1.072456 2.095359 2.819371 2.753821 15 H 3.269379 4.069056 3.466672 2.143254 1.086418 16 H 2.856935 3.150441 2.134279 1.087122 2.163141 6 7 8 9 10 6 C 0.000000 7 H 2.084381 0.000000 8 H 4.516099 5.092729 0.000000 9 H 4.420116 5.426403 2.392052 0.000000 10 H 3.466889 5.125361 4.131968 2.397654 0.000000 11 H 2.134007 4.057907 3.843677 3.694447 2.592512 12 H 1.077036 2.391705 5.421854 5.435931 4.259738 13 H 2.095624 1.823434 3.661125 3.691562 3.825511 14 H 2.889410 3.655583 1.823797 3.037290 3.674356 15 H 2.110676 4.131067 5.124818 4.259232 2.297190 16 H 2.737525 3.844297 4.056961 2.589058 1.738893 11 12 13 14 15 11 H 0.000000 12 H 2.586697 0.000000 13 H 3.441415 3.037347 0.000000 14 H 2.448463 3.684490 2.614900 0.000000 15 H 1.738908 2.398340 3.673653 3.824784 0.000000 16 H 3.044014 3.696582 2.446244 3.437397 2.592780 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 1.633487 -1.051171 0.511060 2 6 0 -1.631228 -1.053404 -0.510229 3 6 0 -1.688967 0.010543 0.260844 4 6 0 -0.589511 1.025340 0.501180 5 6 0 0.588030 1.025948 -0.500766 6 6 0 1.687925 0.011248 -0.262218 7 1 0 2.473850 -1.711690 0.608672 8 1 0 -2.470964 -1.714431 -0.609810 9 1 0 -2.596893 0.210559 0.804570 10 1 0 -1.047404 2.010127 0.473841 11 1 0 0.200400 0.899013 -1.508464 12 1 0 2.593812 0.210296 -0.809718 13 1 0 0.756306 -1.310198 1.071012 14 1 0 -0.751254 -1.313037 -1.065565 15 1 0 1.045762 2.010829 -0.472593 16 1 0 -0.202038 0.897516 1.508831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3544437 2.6138422 2.0961158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4199688473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686667428 A.U. after 10 cycles Convg = 0.3127D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002158779 -0.000739464 0.000695229 2 6 -0.002073446 0.000866606 -0.000211693 3 6 0.001443402 -0.001362891 0.000795621 4 6 -0.001065609 -0.000112153 -0.000220803 5 6 0.001075926 -0.000069130 -0.000180747 6 6 -0.001518294 0.001429880 -0.000632053 7 1 0.000012033 -0.000177308 0.000183946 8 1 -0.000044395 0.000246734 -0.000001044 9 1 0.000170961 -0.000049424 0.000292230 10 1 0.000097264 0.000048543 -0.000090047 11 1 0.000100925 -0.000184515 -0.000266968 12 1 -0.000185293 0.000245410 0.000162336 13 1 0.000093613 -0.000272846 0.000017975 14 1 -0.000095558 0.000296993 -0.000206857 15 1 -0.000092188 -0.000100753 -0.000015326 16 1 -0.000078120 -0.000065681 -0.000321799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158779 RMS 0.000697596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001174986 RMS 0.000335185 Search for a local minimum. Step number 15 out of a maximum of 100 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 12 13 14 15 DE= -2.07D-04 DEPred=-1.36D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D+00 5.5367D-01 Trust test= 1.52D+00 RLast= 1.85D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00357 0.00466 0.01275 0.01687 0.02055 Eigenvalues --- 0.02434 0.03480 0.03650 0.03769 0.04949 Eigenvalues --- 0.05031 0.05359 0.05485 0.05936 0.09604 Eigenvalues --- 0.10005 0.10095 0.10498 0.11496 0.12596 Eigenvalues --- 0.13265 0.15379 0.16000 0.16288 0.19344 Eigenvalues --- 0.20357 0.27178 0.29895 0.30286 0.32110 Eigenvalues --- 0.35373 0.35442 0.35546 0.36010 0.36033 Eigenvalues --- 0.36521 0.36800 0.36882 0.38024 0.39851 Eigenvalues --- 0.58929 0.821781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.28981141D-05. DIIS coeffs: 2.54817 -1.81941 -0.33965 0.61089 Iteration 1 RMS(Cart)= 0.02235974 RMS(Int)= 0.00038791 Iteration 2 RMS(Cart)= 0.00041898 RMS(Int)= 0.00024590 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48530 0.00117 0.00108 -0.00006 0.00118 2.48648 R2 2.02829 0.00024 0.00075 -0.00018 0.00057 2.02885 R3 2.02658 -0.00040 0.00002 0.00008 0.00024 2.02682 R4 5.42496 0.00028 0.12099 0.03041 0.15148 5.57645 R5 2.48545 0.00108 0.00093 -0.00003 0.00106 2.48651 R6 2.02829 0.00023 0.00071 -0.00018 0.00053 2.02882 R7 5.43328 0.00022 0.12004 0.03010 0.15021 5.58349 R8 2.02665 -0.00043 -0.00006 0.00008 0.00019 2.02683 R9 2.86365 0.00004 -0.00173 0.00074 -0.00119 2.86246 R10 2.03527 -0.00001 0.00017 0.00012 0.00029 2.03557 R11 2.92175 -0.00080 -0.00279 -0.00071 -0.00390 2.91785 R12 2.05296 0.00010 0.00066 -0.00001 0.00065 2.05361 R13 2.05436 -0.00015 0.00038 -0.00022 0.00016 2.05452 R14 2.86360 0.00002 -0.00164 0.00068 -0.00114 2.86246 R15 2.05435 -0.00015 0.00037 -0.00021 0.00016 2.05451 R16 2.05303 0.00009 0.00061 -0.00001 0.00060 2.05364 R17 2.03530 -0.00001 0.00021 0.00010 0.00031 2.03561 A1 2.11553 0.00007 -0.00078 -0.00069 -0.00225 2.11329 A2 2.13646 -0.00006 0.00559 0.00002 0.00604 2.14250 A3 1.35427 -0.00063 -0.02295 -0.00985 -0.03274 1.32152 A4 2.03118 -0.00001 -0.00489 0.00069 -0.00403 2.02715 A5 2.27079 -0.00008 -0.01552 0.00314 -0.01282 2.25797 A6 1.14314 0.00047 0.02596 0.01160 0.03749 1.18063 A7 2.11559 0.00009 -0.00058 -0.00056 -0.00197 2.11362 A8 1.35542 -0.00065 -0.02231 -0.00999 -0.03230 1.32312 A9 2.13581 -0.00006 0.00523 0.00008 0.00571 2.14152 A10 2.27273 -0.00007 -0.01778 0.00306 -0.01515 2.25758 A11 2.03176 -0.00003 -0.00474 0.00051 -0.00401 2.02775 A12 1.13933 0.00049 0.02638 0.01174 0.03806 1.17739 A13 2.21786 0.00013 0.00472 0.00039 0.00532 2.22318 A14 2.07511 -0.00014 -0.00218 -0.00019 -0.00233 2.07277 A15 1.99017 0.00001 -0.00284 -0.00016 -0.00297 1.98720 A16 2.03763 -0.00042 0.00513 -0.00072 0.00389 2.04151 A17 1.87261 0.00002 -0.00062 -0.00034 -0.00081 1.87180 A18 1.90377 0.00030 -0.00205 0.00054 -0.00135 1.90242 A19 1.88004 0.00025 -0.00150 0.00048 -0.00080 1.87925 A20 1.90631 0.00001 0.00120 -0.00057 0.00069 1.90701 A21 1.85473 -0.00014 -0.00291 0.00076 -0.00221 1.85252 A22 2.03815 -0.00042 0.00520 -0.00079 0.00391 2.04206 A23 1.90613 0.00000 0.00119 -0.00052 0.00073 1.90686 A24 1.88014 0.00026 -0.00156 0.00049 -0.00086 1.87928 A25 1.90344 0.00031 -0.00192 0.00059 -0.00118 1.90227 A26 1.87249 0.00001 -0.00074 -0.00038 -0.00097 1.87152 A27 1.85471 -0.00014 -0.00293 0.00075 -0.00225 1.85246 A28 2.21861 0.00009 0.00509 0.00032 0.00565 2.22426 A29 2.07487 -0.00013 -0.00241 -0.00018 -0.00258 2.07230 A30 1.98966 0.00004 -0.00297 -0.00010 -0.00306 1.98660 A31 1.95033 -0.00042 -0.02459 -0.00930 -0.03386 1.91647 A32 1.95534 -0.00044 -0.02524 -0.00952 -0.03472 1.92062 D1 3.13851 0.00033 -0.01305 0.00620 -0.00678 3.13173 D2 0.00821 -0.00001 -0.01070 0.00184 -0.00881 -0.00060 D3 0.00304 0.00070 0.01017 0.00187 0.01210 0.01514 D4 -3.12726 0.00036 0.01251 -0.00250 0.01007 -3.11718 D5 0.87587 0.00079 0.01974 0.00858 0.02791 0.90378 D6 -2.25443 0.00045 0.02208 0.00421 0.02588 -2.22855 D7 0.77592 -0.00027 -0.00758 0.00249 -0.00517 0.77075 D8 -2.35983 0.00009 0.01463 -0.00164 0.01284 -2.34699 D9 -0.18955 0.00014 0.00550 0.00513 0.01041 -0.17914 D10 -1.82019 -0.00039 -0.01204 -0.01221 -0.02388 -1.84407 D11 2.35883 0.00007 0.01292 -0.00369 0.00854 2.36738 D12 0.53073 -0.00029 -0.00410 -0.01254 -0.01680 0.51393 D13 3.13824 0.00033 -0.01383 0.00614 -0.00765 3.13059 D14 0.00817 -0.00001 -0.01114 0.00170 -0.00940 -0.00123 D15 0.87258 0.00080 0.02126 0.00868 0.02957 0.90215 D16 -2.25749 0.00045 0.02395 0.00424 0.02781 -2.22968 D17 0.00355 0.00070 0.01022 0.00197 0.01222 0.01576 D18 -3.12653 0.00036 0.01291 -0.00248 0.01046 -3.11606 D19 -1.82230 -0.00039 -0.01062 -0.01223 -0.02245 -1.84475 D20 2.35520 0.00006 0.01434 -0.00371 0.00985 2.36505 D21 0.52967 -0.00028 -0.00391 -0.01245 -0.01655 0.51312 D22 0.77347 -0.00028 -0.00570 0.00245 -0.00337 0.77010 D23 -2.36153 0.00008 0.01730 -0.00154 0.01558 -2.34595 D24 -0.19027 0.00014 0.00565 0.00520 0.01061 -0.17966 D25 0.28199 -0.00029 -0.03182 -0.01011 -0.04207 0.23992 D26 2.39245 -0.00023 -0.03085 -0.01023 -0.04115 2.35129 D27 -1.88856 -0.00024 -0.03561 -0.00924 -0.04484 -1.93340 D28 -2.87064 0.00004 -0.03436 -0.00585 -0.04039 -2.91103 D29 -0.76019 0.00010 -0.03338 -0.00597 -0.03947 -0.79966 D30 1.24199 0.00009 -0.03815 -0.00499 -0.04316 1.19883 D31 -1.44554 -0.00009 0.00959 0.00183 0.01153 -1.43402 D32 0.72351 0.00000 0.01197 0.00160 0.01356 0.73707 D33 2.73085 -0.00003 0.00829 0.00247 0.01083 2.74168 D34 2.73112 -0.00003 0.00813 0.00240 0.01060 2.74171 D35 -1.38301 0.00006 0.01051 0.00216 0.01263 -1.37038 D36 0.62432 0.00004 0.00683 0.00304 0.00990 0.63423 D37 0.72372 0.00000 0.01174 0.00154 0.01327 0.73699 D38 2.89278 0.00009 0.01412 0.00130 0.01530 2.90808 D39 -1.38307 0.00006 0.01044 0.00218 0.01257 -1.37050 D40 0.27712 -0.00030 -0.02966 -0.00989 -0.03970 0.23742 D41 -2.87530 0.00003 -0.03186 -0.00571 -0.03775 -2.91305 D42 -1.89331 -0.00024 -0.03361 -0.00909 -0.04269 -1.93599 D43 1.23746 0.00009 -0.03581 -0.00491 -0.04074 1.19672 D44 2.38795 -0.00023 -0.02882 -0.01007 -0.03896 2.34899 D45 -0.76447 0.00010 -0.03102 -0.00589 -0.03701 -0.80148 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.088011 0.001800 NO RMS Displacement 0.022389 0.001200 NO Predicted change in Energy=-7.302235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806729 1.906095 2.574437 2 6 0 -0.664875 5.079682 1.183000 3 6 0 0.122410 4.447158 0.339532 4 6 0 -0.010255 3.019141 -0.147943 5 6 0 -1.352538 2.307212 0.126925 6 6 0 -1.539336 1.698522 1.501358 7 1 0 -1.038268 1.424061 3.505404 8 1 0 -0.469484 6.096070 1.468321 9 1 0 0.973424 4.968577 -0.065689 10 1 0 0.142982 3.030392 -1.223747 11 1 0 -2.170480 2.996093 -0.069091 12 1 0 -2.382221 1.031387 1.570875 13 1 0 0.032853 2.573461 2.583724 14 1 0 -1.515500 4.614553 1.641765 15 1 0 -1.454224 1.503603 -0.597556 16 1 0 0.801516 2.426668 0.266814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.468123 0.000000 3 C 3.509288 1.315805 0.000000 4 C 3.047063 2.538851 1.514749 0.000000 5 C 2.539512 3.045449 2.607689 1.544059 0.000000 6 C 1.315788 3.506890 3.415588 2.608125 1.514749 7 H 1.073623 4.347016 4.528691 4.116799 3.506115 8 H 4.346621 1.073606 2.084086 3.505808 4.115163 9 H 4.417919 2.062909 1.077176 2.185107 3.539783 10 H 4.073352 3.262615 2.109856 1.086721 2.141000 11 H 3.167989 2.859357 2.744068 2.161786 1.087202 12 H 2.062626 4.414568 4.410995 3.540017 2.184713 13 H 1.072549 2.954656 2.924921 2.768120 2.833030 14 H 2.950929 1.072554 2.099185 2.830928 2.764980 15 H 3.262329 4.072074 3.468202 2.141040 1.086738 16 H 2.860520 3.166731 2.132804 1.087208 2.161895 6 7 8 9 10 6 C 0.000000 7 H 2.083890 0.000000 8 H 4.525936 5.128439 0.000000 9 H 4.411673 5.418783 2.388809 0.000000 10 H 3.468468 5.132301 4.125618 2.405680 0.000000 11 H 2.132684 4.065735 3.855759 3.711447 2.585829 12 H 1.077199 2.388054 5.414803 5.425879 4.264104 13 H 2.099717 1.821515 3.728973 3.693324 3.836372 14 H 2.919507 3.725606 1.821846 3.038992 3.670325 15 H 2.109663 4.124758 5.131112 4.264083 2.296576 16 H 2.744792 3.857265 4.064919 2.569322 1.737792 11 12 13 14 15 11 H 0.000000 12 H 2.567955 0.000000 13 H 3.474294 3.039150 0.000000 14 H 2.444471 3.687182 2.729604 0.000000 15 H 1.737764 2.405465 3.671040 3.833578 0.000000 16 H 3.044641 3.712623 2.445498 3.470720 2.586030 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 1.655066 -1.041118 0.521454 2 6 0 -1.652631 -1.042989 -0.521146 3 6 0 -1.685915 0.004001 0.275125 4 6 0 -0.587344 1.021847 0.502271 5 6 0 0.585472 1.022270 -0.502030 6 6 0 1.684945 0.005189 -0.275820 7 1 0 2.495704 -1.704669 0.596907 8 1 0 -2.491662 -1.708419 -0.597686 9 1 0 -2.575727 0.186807 0.854023 10 1 0 -1.048193 2.005538 0.471726 11 1 0 0.194786 0.902785 -1.509549 12 1 0 2.573412 0.188431 -0.856687 13 1 0 0.796757 -1.296635 1.111691 14 1 0 -0.791744 -1.297448 -1.108084 15 1 0 1.045847 2.006195 -0.471280 16 1 0 -0.196746 0.902209 1.509812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3581847 2.5831886 2.0904737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1287169818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686935315 A.U. after 11 cycles Convg = 0.1584D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000775561 0.000456432 0.000743859 2 6 -0.000708444 0.000130132 0.000858701 3 6 0.000835414 -0.000771147 0.001228369 4 6 -0.000454749 -0.000302850 -0.000268229 5 6 0.000487720 0.000011712 -0.000377614 6 6 -0.000920170 0.001365875 0.000183405 7 1 0.000296780 -0.000553902 -0.000122818 8 1 -0.000318828 0.000292951 -0.000535358 9 1 0.000032914 0.000000712 0.000173670 10 1 0.000097682 0.000127753 -0.000039188 11 1 0.000131247 -0.000115265 -0.000156361 12 1 -0.000047389 0.000136246 0.000124664 13 1 0.000218915 -0.000375787 -0.000834024 14 1 -0.000211704 -0.000246456 -0.000847240 15 1 -0.000094603 -0.000117838 0.000065091 16 1 -0.000120345 -0.000038568 -0.000196927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365875 RMS 0.000494591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000653952 RMS 0.000294807 Search for a local minimum. Step number 16 out of a maximum of 100 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 13 14 15 16 DE= -2.68D-04 DEPred=-7.30D-05 R= 3.67D+00 SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D+00 8.5438D-01 Trust test= 3.67D+00 RLast= 2.85D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00194 0.00435 0.01282 0.01687 0.02059 Eigenvalues --- 0.02465 0.03478 0.03583 0.03715 0.05070 Eigenvalues --- 0.05148 0.05363 0.05766 0.06146 0.09515 Eigenvalues --- 0.10042 0.10128 0.10563 0.11692 0.12639 Eigenvalues --- 0.13244 0.15316 0.16000 0.16281 0.19585 Eigenvalues --- 0.19708 0.26842 0.29902 0.30305 0.32651 Eigenvalues --- 0.35372 0.35442 0.35521 0.35985 0.36045 Eigenvalues --- 0.36521 0.36800 0.36915 0.37886 0.39587 Eigenvalues --- 0.58956 0.804961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.11857151D-05. DIIS coeffs: 3.43093 -4.62385 2.52194 0.44728 -0.77629 Iteration 1 RMS(Cart)= 0.03688706 RMS(Int)= 0.00101051 Iteration 2 RMS(Cart)= 0.00117196 RMS(Int)= 0.00044980 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00044980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48648 0.00025 0.00159 -0.00050 0.00145 2.48793 R2 2.02885 0.00008 0.00039 0.00010 0.00049 2.02934 R3 2.02682 -0.00039 0.00032 -0.00059 -0.00021 2.02661 R4 5.57645 -0.00012 0.18900 0.01361 0.20257 5.77902 R5 2.48651 0.00021 0.00148 -0.00050 0.00132 2.48783 R6 2.02882 0.00008 0.00035 0.00012 0.00047 2.02929 R7 5.58349 -0.00018 0.18732 0.01333 0.20056 5.78405 R8 2.02683 -0.00040 0.00029 -0.00060 -0.00022 2.02661 R9 2.86246 0.00004 -0.00029 -0.00068 -0.00096 2.86150 R10 2.03557 -0.00004 0.00043 -0.00021 0.00023 2.03579 R11 2.91785 -0.00047 -0.00585 0.00240 -0.00389 2.91396 R12 2.05361 0.00005 0.00069 0.00015 0.00084 2.05444 R13 2.05452 -0.00014 -0.00021 0.00008 -0.00013 2.05439 R14 2.86246 0.00003 -0.00030 -0.00063 -0.00092 2.86154 R15 2.05451 -0.00014 -0.00021 0.00007 -0.00014 2.05438 R16 2.05364 0.00005 0.00065 0.00016 0.00081 2.05445 R17 2.03561 -0.00004 0.00042 -0.00018 0.00024 2.03585 A1 2.11329 -0.00008 -0.00421 0.00142 -0.00295 2.11033 A2 2.14250 -0.00006 0.00620 -0.00195 0.00419 2.14669 A3 1.32152 -0.00061 -0.04709 -0.00974 -0.05705 1.26448 A4 2.02715 0.00014 -0.00246 0.00057 -0.00155 2.02560 A5 2.25797 0.00022 -0.00854 -0.00251 -0.01187 2.24610 A6 1.18063 0.00049 0.05240 0.01269 0.06479 1.24542 A7 2.11362 -0.00007 -0.00381 0.00131 -0.00270 2.11092 A8 1.32312 -0.00065 -0.04697 -0.00989 -0.05705 1.26607 A9 2.14152 -0.00006 0.00594 -0.00180 0.00402 2.14554 A10 2.25758 0.00025 -0.01087 -0.00210 -0.01382 2.24376 A11 2.02775 0.00012 -0.00266 0.00054 -0.00168 2.02607 A12 1.17739 0.00052 0.05316 0.01282 0.06571 1.24309 A13 2.22318 0.00014 0.00604 -0.00142 0.00407 2.22725 A14 2.07277 -0.00016 -0.00267 0.00114 -0.00146 2.07131 A15 1.98720 0.00002 -0.00295 0.00030 -0.00258 1.98462 A16 2.04151 -0.00055 0.00190 0.00080 0.00159 2.04310 A17 1.87180 -0.00003 -0.00122 -0.00127 -0.00204 1.86976 A18 1.90242 0.00035 0.00006 -0.00072 -0.00039 1.90204 A19 1.87925 0.00031 0.00050 0.00004 0.00107 1.88032 A20 1.90701 0.00006 -0.00018 0.00169 0.00163 1.90863 A21 1.85252 -0.00011 -0.00145 -0.00075 -0.00234 1.85018 A22 2.04206 -0.00055 0.00184 0.00077 0.00152 2.04358 A23 1.90686 0.00005 -0.00008 0.00165 0.00168 1.90854 A24 1.87928 0.00031 0.00046 0.00001 0.00100 1.88028 A25 1.90227 0.00036 0.00031 -0.00081 -0.00024 1.90202 A26 1.87152 -0.00003 -0.00143 -0.00107 -0.00205 1.86947 A27 1.85246 -0.00011 -0.00150 -0.00075 -0.00238 1.85008 A28 2.22426 0.00010 0.00627 -0.00159 0.00417 2.22843 A29 2.07230 -0.00014 -0.00291 0.00125 -0.00160 2.07070 A30 1.98660 0.00004 -0.00295 0.00035 -0.00254 1.98406 A31 1.91647 -0.00039 -0.04569 -0.00866 -0.05470 1.86177 A32 1.92062 -0.00043 -0.04682 -0.00884 -0.05600 1.86462 D1 3.13173 0.00055 0.00442 0.00260 0.00668 3.13841 D2 -0.00060 0.00019 -0.00621 0.00157 -0.00470 -0.00529 D3 0.01514 0.00053 0.01899 0.00072 0.01919 0.03433 D4 -3.11718 0.00016 0.00836 -0.00030 0.00781 -3.10938 D5 0.90378 0.00065 0.04152 0.01085 0.05144 0.95522 D6 -2.22855 0.00029 0.03089 0.00982 0.04006 -2.18849 D7 0.77075 -0.00014 -0.00392 0.00894 0.00395 0.77470 D8 -2.34699 -0.00016 0.00989 0.00714 0.01591 -2.33107 D9 -0.17914 0.00021 0.01701 0.00820 0.02468 -0.15446 D10 -1.84407 -0.00063 -0.04106 -0.01987 -0.06052 -1.90459 D11 2.36738 -0.00007 0.00202 -0.01356 -0.01187 2.35550 D12 0.51393 -0.00057 -0.03432 -0.02411 -0.05893 0.45499 D13 3.13059 0.00056 0.00345 0.00274 0.00585 3.13644 D14 -0.00123 0.00020 -0.00701 0.00177 -0.00531 -0.00655 D15 0.90215 0.00065 0.04327 0.01062 0.05299 0.95514 D16 -2.22968 0.00029 0.03280 0.00965 0.04183 -2.18785 D17 0.01576 0.00052 0.01921 0.00058 0.01924 0.03501 D18 -3.11606 0.00016 0.00874 -0.00038 0.00808 -3.10798 D19 -1.84475 -0.00064 -0.03974 -0.02002 -0.05936 -1.90411 D20 2.36505 -0.00007 0.00305 -0.01351 -0.01090 2.35416 D21 0.51312 -0.00057 -0.03399 -0.02403 -0.05859 0.45453 D22 0.77010 -0.00017 -0.00238 0.00878 0.00529 0.77540 D23 -2.34595 -0.00021 0.01256 0.00671 0.01810 -2.32785 D24 -0.17966 0.00022 0.01728 0.00826 0.02494 -0.15471 D25 0.23992 -0.00024 -0.05868 -0.01465 -0.07372 0.16620 D26 2.35129 -0.00022 -0.05770 -0.01506 -0.07285 2.27844 D27 -1.93340 -0.00019 -0.05997 -0.01696 -0.07683 -2.01023 D28 -2.91103 0.00011 -0.04870 -0.01372 -0.06303 -2.97406 D29 -0.79966 0.00012 -0.04772 -0.01413 -0.06215 -0.86181 D30 1.19883 0.00015 -0.05000 -0.01603 -0.06614 1.13269 D31 -1.43402 -0.00020 0.01625 0.00992 0.02672 -1.40730 D32 0.73707 -0.00010 0.01807 0.01082 0.02901 0.76608 D33 2.74168 -0.00004 0.01651 0.01079 0.02760 2.76928 D34 2.74171 -0.00004 0.01616 0.01101 0.02747 2.76919 D35 -1.37038 0.00006 0.01798 0.01191 0.02976 -1.34062 D36 0.63423 0.00012 0.01642 0.01188 0.02835 0.66258 D37 0.73699 -0.00010 0.01769 0.01101 0.02882 0.76581 D38 2.90808 0.00000 0.01950 0.01191 0.03111 2.93919 D39 -1.37050 0.00006 0.01795 0.01188 0.02970 -1.34080 D40 0.23742 -0.00024 -0.05612 -0.01495 -0.07146 0.16596 D41 -2.91305 0.00010 -0.04599 -0.01396 -0.06055 -2.97361 D42 -1.93599 -0.00019 -0.05772 -0.01709 -0.07471 -2.01070 D43 1.19672 0.00015 -0.04759 -0.01610 -0.06380 1.13292 D44 2.34899 -0.00023 -0.05540 -0.01526 -0.07074 2.27825 D45 -0.80148 0.00012 -0.04527 -0.01427 -0.05984 -0.86132 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.134835 0.001800 NO RMS Displacement 0.037211 0.001200 NO Predicted change in Energy=-8.894314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776943 1.874685 2.571263 2 6 0 -0.693923 5.098141 1.155506 3 6 0 0.124771 4.444922 0.357870 4 6 0 -0.012845 3.022989 -0.144217 5 6 0 -1.350534 2.307642 0.132613 6 6 0 -1.541993 1.713121 1.512061 7 1 0 -1.018612 1.400352 3.503909 8 1 0 -0.488004 6.110247 1.449447 9 1 0 1.006849 4.947933 -0.001968 10 1 0 0.132467 3.048270 -1.221329 11 1 0 -2.172645 2.987515 -0.076565 12 1 0 -2.416374 1.089508 1.596868 13 1 0 0.092802 2.502109 2.573284 14 1 0 -1.574588 4.654537 1.577123 15 1 0 -1.445117 1.494085 -0.582308 16 1 0 0.803963 2.426619 0.254572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.521638 0.000000 3 C 3.509746 1.316502 0.000000 4 C 3.045699 2.541536 1.514240 0.000000 5 C 2.542336 3.043738 2.606766 1.542001 0.000000 6 C 1.316553 3.507808 3.401911 2.607164 1.514262 7 H 1.073882 4.392501 4.524853 4.117443 3.506990 8 H 4.391121 1.073854 2.083349 3.506666 4.115558 9 H 4.387287 2.062749 1.077295 2.182984 3.542104 10 H 4.072847 3.245649 2.108213 1.087164 2.140323 11 H 3.193331 2.856460 2.755156 2.161150 1.087129 12 H 2.062446 4.385291 4.387634 3.542129 2.182638 13 H 1.072438 3.060787 2.946796 2.768987 2.842166 14 H 3.058125 1.072435 2.101984 2.839719 2.764910 15 H 3.245970 4.071058 3.472163 2.140297 1.087167 16 H 2.858488 3.192550 2.132023 1.087137 2.161223 6 7 8 9 10 6 C 0.000000 7 H 2.083077 0.000000 8 H 4.522116 5.165798 0.000000 9 H 4.387811 5.383214 2.385826 0.000000 10 H 3.472443 5.135026 4.110199 2.420765 0.000000 11 H 2.132026 4.082973 3.862406 3.736038 2.574436 12 H 1.077324 2.384778 5.380350 5.400201 4.274994 13 H 2.102677 1.820761 3.823481 3.667350 3.833921 14 H 2.942316 3.822477 1.821005 3.040300 3.650406 15 H 2.108019 4.109484 5.133522 4.275277 2.304910 16 H 2.755697 3.864349 4.082404 2.542440 1.736560 11 12 13 14 15 11 H 0.000000 12 H 2.542088 0.000000 13 H 3.519882 3.040525 0.000000 14 H 2.423080 3.663117 2.899220 0.000000 15 H 1.736492 2.419882 3.652269 3.829930 0.000000 16 H 3.047040 3.736334 2.426494 3.517139 2.574558 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 1.677233 -1.023884 0.539204 2 6 0 -1.675150 -1.025055 -0.539431 3 6 0 -1.674639 -0.010932 0.300052 4 6 0 -0.582664 1.017695 0.506058 5 6 0 0.580813 1.017944 -0.505914 6 6 0 1.673912 -0.009562 -0.300113 7 1 0 2.515957 -1.692333 0.593449 8 1 0 -2.511520 -1.696379 -0.593952 9 1 0 -2.535107 0.138498 0.930790 10 1 0 -1.053904 1.996721 0.469111 11 1 0 0.182943 0.914124 -1.512280 12 1 0 2.533974 0.141417 -0.931085 13 1 0 0.847757 -1.255958 1.178135 14 1 0 -0.843667 -1.254902 -1.176553 15 1 0 1.051358 1.997318 -0.469230 16 1 0 -0.184826 0.914262 1.512484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3558159 2.5543569 2.0965806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9455653177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687252108 A.U. after 11 cycles Convg = 0.2429D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776062 0.001215962 0.000355154 2 6 0.000810140 -0.000630676 0.001343768 3 6 -0.000158043 -0.000011271 0.001365848 4 6 0.000012675 -0.000392249 -0.000172021 5 6 0.000028709 0.000141051 -0.000402967 6 6 0.000090282 0.000982745 0.000941779 7 1 0.000468210 -0.000543397 -0.000254056 8 1 -0.000484024 0.000207137 -0.000669071 9 1 -0.000082466 0.000077166 0.000065225 10 1 -0.000018218 0.000031358 -0.000030518 11 1 0.000198488 0.000043407 -0.000071428 12 1 0.000070774 0.000017015 0.000109060 13 1 0.000350818 -0.000452338 -0.001322656 14 1 -0.000332904 -0.000549999 -0.001240229 15 1 0.000022877 -0.000047374 0.000006908 16 1 -0.000201258 -0.000088536 -0.000024795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365848 RMS 0.000552496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000792702 RMS 0.000304687 Search for a local minimum. Step number 17 out of a maximum of 100 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 16 17 DE= -3.17D-04 DEPred=-8.89D-05 R= 3.56D+00 SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D+00 1.3153D+00 Trust test= 3.56D+00 RLast= 4.38D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00103 0.00432 0.01303 0.01705 0.02067 Eigenvalues --- 0.02442 0.03482 0.03594 0.03845 0.04817 Eigenvalues --- 0.05189 0.05248 0.05398 0.05751 0.09393 Eigenvalues --- 0.10064 0.10109 0.10401 0.10914 0.11833 Eigenvalues --- 0.12670 0.15195 0.16001 0.16273 0.18576 Eigenvalues --- 0.20051 0.26848 0.29811 0.30298 0.33530 Eigenvalues --- 0.35372 0.35442 0.35497 0.35768 0.36022 Eigenvalues --- 0.36521 0.36752 0.36800 0.37865 0.39092 Eigenvalues --- 0.59010 0.811581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.69258476D-05. DIIS coeffs: 4.42359 -6.29881 2.65931 0.89503 -0.67911 Iteration 1 RMS(Cart)= 0.07298134 RMS(Int)= 0.01112177 Iteration 2 RMS(Cart)= 0.00941399 RMS(Int)= 0.00186955 Iteration 3 RMS(Cart)= 0.00005050 RMS(Int)= 0.00186923 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00186923 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48793 -0.00079 0.00053 -0.00025 0.00174 2.48966 R2 2.02934 -0.00009 0.00022 -0.00066 -0.00043 2.02891 R3 2.02661 -0.00027 -0.00188 0.00130 -0.00009 2.02653 R4 5.77902 -0.00042 0.27856 0.00612 0.28408 6.06310 R5 2.48783 -0.00075 0.00046 -0.00014 0.00184 2.48967 R6 2.02929 -0.00008 0.00024 -0.00065 -0.00041 2.02888 R7 5.78405 -0.00049 0.27517 0.00582 0.28038 6.06443 R8 2.02661 -0.00027 -0.00178 0.00116 -0.00008 2.02653 R9 2.86150 0.00010 0.00020 0.00084 0.00139 2.86289 R10 2.03579 -0.00005 0.00000 -0.00008 -0.00008 2.03572 R11 2.91396 -0.00051 -0.00119 -0.00565 -0.00818 2.90578 R12 2.05444 0.00003 0.00101 0.00039 0.00140 2.05584 R13 2.05439 -0.00011 -0.00124 0.00036 -0.00088 2.05351 R14 2.86154 0.00009 0.00021 0.00077 0.00127 2.86281 R15 2.05438 -0.00011 -0.00124 0.00038 -0.00086 2.05352 R16 2.05445 0.00003 0.00103 0.00035 0.00138 2.05583 R17 2.03585 -0.00006 0.00001 -0.00012 -0.00011 2.03573 A1 2.11033 -0.00007 -0.00371 0.00377 0.00060 2.11093 A2 2.14669 -0.00004 -0.00156 -0.00232 -0.00422 2.14247 A3 1.26448 -0.00050 -0.10027 -0.00962 -0.11074 1.15373 A4 2.02560 0.00012 0.00488 -0.00154 0.00392 2.02952 A5 2.24610 0.00031 -0.00655 -0.00629 -0.01340 2.23270 A6 1.24542 0.00047 0.11905 0.01175 0.12819 1.37361 A7 2.11092 -0.00007 -0.00367 0.00354 0.00059 2.11151 A8 1.26607 -0.00055 -0.10139 -0.00984 -0.11194 1.15413 A9 2.14554 -0.00003 -0.00129 -0.00210 -0.00362 2.14192 A10 2.24376 0.00037 -0.00698 -0.00530 -0.01297 2.23079 A11 2.02607 0.00011 0.00451 -0.00150 0.00337 2.02944 A12 1.24309 0.00050 0.12060 0.01189 0.12989 1.37298 A13 2.22725 0.00015 -0.00014 -0.00229 -0.00317 2.22407 A14 2.07131 -0.00019 0.00138 0.00025 0.00178 2.07309 A15 1.98462 0.00005 -0.00110 0.00204 0.00117 1.98579 A16 2.04310 -0.00055 -0.00370 -0.00224 -0.00965 2.03345 A17 1.86976 0.00004 -0.00307 0.00410 0.00319 1.87295 A18 1.90204 0.00041 0.00057 0.00317 0.00397 1.90601 A19 1.88032 0.00018 0.00553 -0.00375 0.00333 1.88365 A20 1.90863 -0.00001 0.00239 -0.00221 0.00076 1.90940 A21 1.85018 -0.00004 -0.00171 0.00131 -0.00087 1.84931 A22 2.04358 -0.00054 -0.00397 -0.00231 -0.01000 2.03357 A23 1.90854 -0.00001 0.00246 -0.00208 0.00094 1.90948 A24 1.88028 0.00018 0.00543 -0.00364 0.00337 1.88365 A25 1.90202 0.00041 0.00059 0.00328 0.00411 1.90613 A26 1.86947 0.00004 -0.00272 0.00377 0.00321 1.87268 A27 1.85008 -0.00003 -0.00176 0.00136 -0.00087 1.84921 A28 2.22843 0.00011 -0.00064 -0.00244 -0.00389 2.22454 A29 2.07070 -0.00017 0.00156 0.00038 0.00213 2.07282 A30 1.98406 0.00006 -0.00081 0.00206 0.00153 1.98559 A31 1.86177 -0.00036 -0.09446 -0.00845 -0.10617 1.75559 A32 1.86462 -0.00040 -0.09653 -0.00860 -0.10832 1.75630 D1 3.13841 0.00052 0.03541 -0.00376 0.02857 -3.11620 D2 -0.00529 0.00025 0.00881 -0.00173 0.00575 0.00046 D3 0.03433 0.00022 0.01991 -0.00104 0.01658 0.05091 D4 -3.10938 -0.00006 -0.00670 0.00099 -0.00623 -3.11561 D5 0.95522 0.00042 0.09175 0.00835 0.09626 1.05148 D6 -2.18849 0.00014 0.06514 0.01038 0.07345 -2.11504 D7 0.77470 0.00001 0.03524 0.00751 0.03689 0.81159 D8 -2.33107 -0.00028 0.02057 0.01000 0.02548 -2.30560 D9 -0.15446 0.00023 0.05604 0.00734 0.06362 -0.09084 D10 -1.90459 -0.00068 -0.13775 -0.01823 -0.15546 -2.06006 D11 2.35550 -0.00023 -0.06413 -0.01574 -0.07985 2.27565 D12 0.45499 -0.00070 -0.15533 -0.02288 -0.18003 0.27496 D13 3.13644 0.00055 0.03496 -0.00310 0.02887 -3.11788 D14 -0.00655 0.00027 0.00837 -0.00126 0.00585 -0.00069 D15 0.95514 0.00040 0.09266 0.00800 0.09683 1.05197 D16 -2.18785 0.00012 0.06607 0.00983 0.07381 -2.11404 D17 0.03501 0.00020 0.01978 -0.00117 0.01641 0.05142 D18 -3.10798 -0.00007 -0.00681 0.00067 -0.00660 -3.11458 D19 -1.90411 -0.00070 -0.13744 -0.01856 -0.15553 -2.05964 D20 2.35416 -0.00022 -0.06409 -0.01566 -0.07941 2.27475 D21 0.45453 -0.00070 -0.15483 -0.02283 -0.17964 0.27489 D22 0.77540 -0.00002 0.03517 0.00715 0.03653 0.81192 D23 -2.32785 -0.00035 0.02080 0.00888 0.02467 -2.30318 D24 -0.15471 0.00023 0.05638 0.00736 0.06385 -0.09086 D25 0.16620 -0.00014 -0.12947 -0.00750 -0.13768 0.02851 D26 2.27844 -0.00024 -0.12716 -0.01068 -0.13729 2.14115 D27 -2.01023 -0.00006 -0.13043 -0.00548 -0.13468 -2.14492 D28 -2.97406 0.00012 -0.10399 -0.00925 -0.11564 -3.08970 D29 -0.86181 0.00003 -0.10169 -0.01244 -0.11525 -0.97707 D30 1.13269 0.00021 -0.10495 -0.00724 -0.11264 1.02005 D31 -1.40730 -0.00027 0.05780 0.00153 0.06266 -1.34463 D32 0.76608 -0.00015 0.05772 0.00242 0.06132 0.82740 D33 2.76928 -0.00010 0.05979 0.00101 0.06259 2.83186 D34 2.76919 -0.00010 0.05999 0.00061 0.06241 2.83160 D35 -1.34062 0.00003 0.05992 0.00150 0.06107 -1.27955 D36 0.66258 0.00008 0.06199 0.00009 0.06233 0.72491 D37 0.76581 -0.00015 0.05784 0.00221 0.06126 0.82707 D38 2.93919 -0.00002 0.05776 0.00310 0.05991 2.99910 D39 -1.34080 0.00003 0.05984 0.00169 0.06118 -1.27962 D40 0.16596 -0.00015 -0.12808 -0.00795 -0.13680 0.02916 D41 -2.97361 0.00011 -0.10259 -0.00990 -0.11494 -3.08855 D42 -2.01070 -0.00006 -0.12895 -0.00615 -0.13388 -2.14458 D43 1.13292 0.00020 -0.10345 -0.00810 -0.11203 1.02089 D44 2.27825 -0.00024 -0.12581 -0.01130 -0.13657 2.14168 D45 -0.86132 0.00002 -0.10032 -0.01325 -0.11472 -0.97603 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.284321 0.001800 NO RMS Displacement 0.075534 0.001200 NO Predicted change in Energy=-7.601089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718868 1.842854 2.553791 2 6 0 -0.750195 5.106294 1.117677 3 6 0 0.129482 4.428856 0.408463 4 6 0 -0.013769 3.022536 -0.136419 5 6 0 -1.350286 2.313220 0.137500 6 6 0 -1.548743 1.760260 1.533880 7 1 0 -0.957187 1.389909 3.497600 8 1 0 -0.548006 6.112013 1.434447 9 1 0 1.061418 4.902550 0.148488 10 1 0 0.121201 3.077750 -1.214505 11 1 0 -2.170839 2.984439 -0.101291 12 1 0 -2.476550 1.228110 1.662285 13 1 0 0.210231 2.376078 2.504109 14 1 0 -1.686633 4.688732 1.431925 15 1 0 -1.434908 1.479093 -0.555751 16 1 0 0.802926 2.409979 0.235929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.565592 0.000000 3 C 3.465478 1.317474 0.000000 4 C 3.020935 2.541088 1.514977 0.000000 5 C 2.541337 3.020284 2.595968 1.537673 0.000000 6 C 1.317472 3.465089 3.347299 2.596033 1.514934 7 H 1.073653 4.417962 4.467529 4.094094 3.506750 8 H 4.416769 1.073636 2.084382 3.506836 4.093477 9 H 4.279794 2.064650 1.077254 2.184411 3.538512 10 H 4.053485 3.211448 2.111772 1.087903 2.139555 11 H 3.234331 2.829555 2.763633 2.157693 1.086676 12 H 2.064494 4.279861 4.313728 3.538445 2.184239 13 H 1.072391 3.209157 2.934647 2.727723 2.835490 14 H 3.208453 1.072393 2.100782 2.834500 2.726118 15 H 3.211586 4.052873 3.475360 2.139554 1.087900 16 H 2.830190 3.234158 2.135219 1.086673 2.157630 6 7 8 9 10 6 C 0.000000 7 H 2.084057 0.000000 8 H 4.466443 5.169361 0.000000 9 H 4.313494 5.256421 2.388878 0.000000 10 H 3.475357 5.120123 4.083079 2.464073 0.000000 11 H 2.135276 4.119161 3.843669 3.766832 2.549784 12 H 1.077264 2.388100 5.255826 5.320743 4.294810 13 H 2.101087 1.822750 3.959332 3.557601 3.785282 14 H 2.933489 3.959967 1.822693 3.040512 3.587076 15 H 2.111532 4.082379 5.119710 4.295073 2.326184 16 H 2.763540 3.844091 4.119043 2.507463 1.736210 11 12 13 14 15 11 H 0.000000 12 H 2.507658 0.000000 13 H 3.581579 3.040607 0.000000 14 H 2.343036 3.557097 3.177427 0.000000 15 H 1.736144 2.463268 3.588009 3.783649 0.000000 16 H 3.047458 3.766466 2.344585 3.580646 2.549746 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 1.689430 -0.990883 0.569743 2 6 0 -1.689062 -0.990849 -0.570099 3 6 0 -1.637399 -0.046360 0.346967 4 6 0 -0.569291 1.014473 0.517065 5 6 0 0.568780 1.014506 -0.516973 6 6 0 1.637214 -0.045927 -0.346807 7 1 0 2.513160 -1.678463 0.607571 8 1 0 -2.511303 -1.680193 -0.607774 9 1 0 -2.438584 0.025146 1.063533 10 1 0 -1.063949 1.982299 0.470585 11 1 0 0.148502 0.941559 -1.516428 12 1 0 2.438797 0.026596 -1.062838 13 1 0 0.916039 -1.135843 1.298355 14 1 0 -0.915127 -1.134725 -1.298350 15 1 0 1.063367 1.982365 -0.470511 16 1 0 -0.148931 0.941497 1.516480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3255925 2.5534579 2.1447592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3175748713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687653781 A.U. after 12 cycles Convg = 0.3518D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001610268 0.000839557 -0.001580204 2 6 0.001702084 -0.001800122 -0.000227490 3 6 -0.000958583 0.000898164 0.000627676 4 6 0.000456900 0.000190267 0.000026802 5 6 -0.000460588 -0.000111848 0.000119803 6 6 0.000890391 -0.000122777 0.001123389 7 1 0.000241027 0.000098998 0.000029520 8 1 -0.000236323 -0.000021374 -0.000005711 9 1 -0.000123048 0.000211580 0.000032274 10 1 0.000078561 0.000283345 0.000186836 11 1 0.000026490 -0.000105382 0.000154279 12 1 0.000110949 -0.000103743 0.000186153 13 1 -0.000057431 -0.000376638 -0.000425047 14 1 0.000051242 -0.000007027 -0.000586161 15 1 -0.000083774 -0.000054110 0.000318168 16 1 -0.000027629 0.000181110 0.000019713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800122 RMS 0.000610263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001961983 RMS 0.000340997 Search for a local minimum. Step number 18 out of a maximum of 100 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 17 18 DE= -4.02D-04 DEPred=-7.60D-05 R= 5.28D+00 SS= 1.41D+00 RLast= 7.97D-01 DXNew= 5.0454D+00 2.3897D+00 Trust test= 5.28D+00 RLast= 7.97D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00089 0.00434 0.01349 0.01378 0.02033 Eigenvalues --- 0.02087 0.03537 0.03638 0.04097 0.04114 Eigenvalues --- 0.05031 0.05199 0.05511 0.05722 0.09472 Eigenvalues --- 0.09930 0.09981 0.10319 0.10607 0.12045 Eigenvalues --- 0.12616 0.14895 0.15996 0.16283 0.18083 Eigenvalues --- 0.20837 0.27040 0.29474 0.30331 0.34829 Eigenvalues --- 0.35373 0.35442 0.35523 0.35701 0.36020 Eigenvalues --- 0.36521 0.36724 0.36800 0.37860 0.38187 Eigenvalues --- 0.59154 0.799621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.89923494D-05. DIIS coeffs: 0.99148 1.05135 -2.83081 2.34577 -0.55779 Iteration 1 RMS(Cart)= 0.01290263 RMS(Int)= 0.00061054 Iteration 2 RMS(Cart)= 0.00011935 RMS(Int)= 0.00060175 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48966 -0.00194 -0.00078 -0.00173 -0.00245 2.48721 R2 2.02891 -0.00007 -0.00042 0.00015 -0.00026 2.02865 R3 2.02653 -0.00017 -0.00005 -0.00103 -0.00118 2.02534 R4 6.06310 -0.00036 -0.00151 -0.01224 -0.01402 6.04908 R5 2.48967 -0.00196 -0.00070 -0.00186 -0.00246 2.48720 R6 2.02888 -0.00007 -0.00038 0.00013 -0.00025 2.02863 R7 6.06443 -0.00039 -0.00177 -0.01230 -0.01429 6.05014 R8 2.02653 -0.00016 0.00003 -0.00114 -0.00122 2.02531 R9 2.86289 -0.00029 0.00013 -0.00019 0.00032 2.86321 R10 2.03572 -0.00002 -0.00015 0.00006 -0.00010 2.03562 R11 2.90578 0.00072 0.00274 0.00071 0.00376 2.90954 R12 2.05584 -0.00016 -0.00020 -0.00017 -0.00036 2.05547 R13 2.05351 -0.00012 -0.00010 -0.00046 -0.00056 2.05296 R14 2.86281 -0.00026 0.00012 -0.00013 0.00034 2.86315 R15 2.05352 -0.00012 -0.00010 -0.00046 -0.00056 2.05296 R16 2.05583 -0.00015 -0.00016 -0.00019 -0.00035 2.05549 R17 2.03573 -0.00002 -0.00016 0.00005 -0.00011 2.03562 A1 2.11093 -0.00007 0.00030 0.00224 0.00386 2.11479 A2 2.14247 0.00029 -0.00314 -0.00050 -0.00433 2.13814 A3 1.15373 0.00007 -0.00815 -0.00121 -0.00968 1.14406 A4 2.02952 -0.00021 0.00292 -0.00184 0.00064 2.03016 A5 2.23270 0.00012 0.00383 -0.00685 -0.00199 2.23071 A6 1.37361 0.00011 0.01305 0.00316 0.01554 1.38915 A7 2.11151 -0.00011 0.00014 0.00194 0.00355 2.11506 A8 1.15413 0.00008 -0.00859 -0.00123 -0.01004 1.14408 A9 2.14192 0.00031 -0.00293 -0.00039 -0.00389 2.13804 A10 2.23079 0.00015 0.00482 -0.00612 -0.00029 2.23050 A11 2.02944 -0.00019 0.00288 -0.00164 0.00055 2.02999 A12 1.37298 0.00012 0.01318 0.00319 0.01567 1.38865 A13 2.22407 -0.00004 -0.00314 -0.00147 -0.00461 2.21946 A14 2.07309 -0.00021 0.00208 -0.00059 0.00147 2.07457 A15 1.98579 0.00025 0.00105 0.00205 0.00310 1.98889 A16 2.03345 -0.00002 -0.00282 0.00185 -0.00063 2.03282 A17 1.87295 -0.00026 -0.00071 -0.00026 -0.00075 1.87220 A18 1.90601 -0.00002 0.00029 -0.00084 -0.00097 1.90503 A19 1.88365 0.00031 0.00125 0.00038 0.00144 1.88509 A20 1.90940 -0.00001 0.00133 -0.00121 0.00010 1.90950 A21 1.84931 0.00001 0.00097 -0.00001 0.00099 1.85030 A22 2.03357 -0.00001 -0.00289 0.00183 -0.00078 2.03279 A23 1.90948 -0.00002 0.00133 -0.00128 0.00006 1.90954 A24 1.88365 0.00030 0.00123 0.00039 0.00146 1.88512 A25 1.90613 -0.00003 0.00016 -0.00079 -0.00102 1.90511 A26 1.87268 -0.00025 -0.00048 -0.00032 -0.00055 1.87212 A27 1.84921 0.00002 0.00096 0.00006 0.00105 1.85026 A28 2.22454 -0.00005 -0.00339 -0.00158 -0.00507 2.21947 A29 2.07282 -0.00021 0.00223 -0.00053 0.00175 2.07457 A30 1.98559 0.00026 0.00113 0.00210 0.00329 1.98887 A31 1.75559 -0.00010 -0.00834 -0.00234 -0.01204 1.74356 A32 1.75630 -0.00011 -0.00848 -0.00235 -0.01217 1.74413 D1 -3.11620 -0.00009 0.00880 -0.00334 0.00432 -3.11188 D2 0.00046 -0.00006 0.00695 -0.00354 0.00276 0.00322 D3 0.05091 -0.00025 -0.00718 0.00160 -0.00597 0.04494 D4 -3.11561 -0.00021 -0.00903 0.00140 -0.00754 -3.12315 D5 1.05148 -0.00028 0.00617 0.00559 0.01148 1.06296 D6 -2.11504 -0.00024 0.00432 0.00539 0.00992 -2.10512 D7 0.81159 0.00003 0.01505 0.00473 0.01841 0.83000 D8 -2.30560 -0.00012 -0.00014 0.00940 0.00854 -2.29706 D9 -0.09084 0.00004 0.00967 0.00297 0.01376 -0.07708 D10 -2.06006 -0.00035 -0.02324 -0.00726 -0.03145 -2.09151 D11 2.27565 -0.00028 -0.02141 -0.01048 -0.03036 2.24529 D12 0.27496 -0.00012 -0.03295 -0.00961 -0.04282 0.23214 D13 -3.11788 -0.00006 0.00911 -0.00266 0.00537 -3.11251 D14 -0.00069 -0.00003 0.00717 -0.00310 0.00346 0.00276 D15 1.05197 -0.00028 0.00562 0.00538 0.01065 1.06261 D16 -2.11404 -0.00025 0.00368 0.00493 0.00874 -2.10530 D17 0.05142 -0.00026 -0.00733 0.00146 -0.00621 0.04521 D18 -3.11458 -0.00023 -0.00927 0.00101 -0.00812 -3.12270 D19 -2.05964 -0.00037 -0.02375 -0.00739 -0.03215 -2.09179 D20 2.27475 -0.00025 -0.02191 -0.01008 -0.03014 2.24461 D21 0.27489 -0.00012 -0.03294 -0.00961 -0.04280 0.23210 D22 0.81192 0.00003 0.01429 0.00465 0.01770 0.82962 D23 -2.30318 -0.00016 -0.00135 0.00854 0.00660 -2.29658 D24 -0.09086 0.00004 0.00966 0.00297 0.01377 -0.07710 D25 0.02851 -0.00017 -0.00823 -0.00953 -0.01751 0.01100 D26 2.14115 0.00002 -0.00905 -0.00801 -0.01663 2.12452 D27 -2.14492 -0.00012 -0.00813 -0.00859 -0.01635 -2.16126 D28 -3.08970 -0.00020 -0.00637 -0.00907 -0.01567 -3.10537 D29 -0.97707 -0.00001 -0.00719 -0.00756 -0.01479 -0.99185 D30 1.02005 -0.00014 -0.00627 -0.00813 -0.01450 1.00555 D31 -1.34463 -0.00006 0.00574 0.01347 0.01994 -1.32470 D32 0.82740 -0.00013 0.00488 0.01273 0.01800 0.84540 D33 2.83186 0.00005 0.00735 0.01235 0.02006 2.85192 D34 2.83160 0.00006 0.00759 0.01228 0.02023 2.85182 D35 -1.27955 -0.00001 0.00673 0.01153 0.01829 -1.26126 D36 0.72491 0.00016 0.00920 0.01116 0.02035 0.74525 D37 0.82707 -0.00012 0.00510 0.01272 0.01822 0.84529 D38 2.99910 -0.00019 0.00424 0.01198 0.01629 3.01539 D39 -1.27962 -0.00002 0.00671 0.01160 0.01834 -1.26128 D40 0.02916 -0.00018 -0.00901 -0.00987 -0.01863 0.01054 D41 -3.08855 -0.00021 -0.00724 -0.00965 -0.01712 -3.10567 D42 -2.14458 -0.00011 -0.00876 -0.00888 -0.01724 -2.16182 D43 1.02089 -0.00014 -0.00698 -0.00865 -0.01573 1.00516 D44 2.14168 0.00001 -0.00971 -0.00839 -0.01767 2.12401 D45 -0.97603 -0.00002 -0.00794 -0.00817 -0.01616 -0.99219 Item Value Threshold Converged? Maximum Force 0.001962 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.045892 0.001800 NO RMS Displacement 0.012950 0.001200 NO Predicted change in Energy=-3.021492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715485 1.850945 2.548855 2 6 0 -0.753405 5.097169 1.120847 3 6 0 0.133021 4.424233 0.418201 4 6 0 -0.013153 3.022657 -0.138469 5 6 0 -1.350721 2.311214 0.135979 6 6 0 -1.552970 1.770281 1.536713 7 1 0 -0.947312 1.407326 3.498533 8 1 0 -0.558167 6.101193 1.446767 9 1 0 1.069372 4.896862 0.172773 10 1 0 0.118022 3.087990 -1.216263 11 1 0 -2.171787 2.978564 -0.110431 12 1 0 -2.486351 1.250420 1.674249 13 1 0 0.220945 2.367938 2.481787 14 1 0 -1.695906 4.678076 1.411875 15 1 0 -1.431318 1.470527 -0.549496 16 1 0 0.804489 2.407278 0.226209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.546634 0.000000 3 C 3.446949 1.316170 0.000000 4 C 3.014613 2.537213 1.515145 0.000000 5 C 2.537192 3.014679 2.597304 1.539663 0.000000 6 C 1.316176 3.446800 3.337228 2.597252 1.515113 7 H 1.073513 4.393851 4.444917 4.087754 3.505213 8 H 4.393627 1.073503 2.085158 3.505339 4.087817 9 H 4.255477 2.064336 1.077203 2.186636 3.541720 10 H 4.049830 3.202853 2.111219 1.087710 2.142229 11 H 3.234833 2.831314 2.771561 2.159267 1.086381 12 H 2.064348 4.255212 4.302541 3.541678 2.186598 13 H 1.071765 3.201595 2.914526 2.710941 2.824210 14 H 3.201034 1.071748 2.096854 2.824118 2.710922 15 H 3.202641 4.049955 3.479651 2.142251 1.087716 16 H 2.830991 3.234644 2.134441 1.086379 2.159236 6 7 8 9 10 6 C 0.000000 7 H 2.085017 0.000000 8 H 4.444606 5.137466 0.000000 9 H 4.302617 5.225375 2.392145 0.000000 10 H 3.479575 5.117506 4.077788 2.471135 0.000000 11 H 2.134471 4.122226 3.844405 3.776928 2.545204 12 H 1.077206 2.391918 5.224906 5.309815 4.302846 13 H 2.096934 1.822463 3.951642 3.528006 3.768904 14 H 2.913981 3.951245 1.822341 3.038092 3.567327 15 H 2.111142 4.077351 5.117668 4.302893 2.336925 16 H 2.771425 3.844062 4.122087 2.504206 1.736470 11 12 13 14 15 11 H 0.000000 12 H 2.504100 0.000000 13 H 3.580171 3.038160 0.000000 14 H 2.330713 3.527389 3.186811 0.000000 15 H 1.736447 2.471150 3.567070 3.768999 0.000000 16 H 3.049248 3.776873 2.330172 3.579707 2.545201 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 1.677703 -0.988977 0.574470 2 6 0 -1.677703 -0.989059 -0.574386 3 6 0 -1.631800 -0.052103 0.348820 4 6 0 -0.571553 1.017334 0.515691 5 6 0 0.571573 1.017334 -0.515729 6 6 0 1.631668 -0.052221 -0.348940 7 1 0 2.493214 -1.685677 0.618973 8 1 0 -2.492900 -1.686112 -0.618859 9 1 0 -2.429829 0.006899 1.069955 10 1 0 -1.073416 1.980819 0.461436 11 1 0 0.154551 0.952854 -1.516807 12 1 0 2.429564 0.006592 -1.070242 13 1 0 0.907748 -1.111045 1.309964 14 1 0 -0.907376 -1.111490 -1.309403 15 1 0 1.073614 1.980724 -0.461319 16 1 0 -0.154503 0.952585 1.516738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3112487 2.5708571 2.1588333 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5524659889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687700821 A.U. after 10 cycles Convg = 0.6235D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422862 0.000071217 -0.000695054 2 6 0.000452005 -0.000592441 -0.000329863 3 6 -0.000379315 0.000265561 0.000004310 4 6 -0.000005279 -0.000072843 0.000294517 5 6 -0.000012319 0.000275291 0.000135562 6 6 0.000376897 -0.000155641 0.000217692 7 1 -0.000025880 0.000204052 0.000076432 8 1 0.000034695 -0.000066028 0.000165335 9 1 -0.000026506 -0.000014048 0.000005490 10 1 -0.000042453 -0.000055495 0.000012978 11 1 -0.000023460 0.000019772 -0.000060906 12 1 0.000028911 0.000017202 0.000000190 13 1 0.000194999 0.000080682 0.000124511 14 1 -0.000229079 0.000031040 0.000116191 15 1 0.000048681 0.000050800 -0.000033450 16 1 0.000030965 -0.000059120 -0.000033936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695054 RMS 0.000212967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000423929 RMS 0.000094566 Search for a local minimum. Step number 19 out of a maximum of 100 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 18 19 DE= -4.70D-05 DEPred=-3.02D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D+00 3.9575D-01 Trust test= 1.56D+00 RLast= 1.32D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00100 0.00370 0.00994 0.01377 0.02026 Eigenvalues --- 0.02089 0.03546 0.03578 0.04134 0.04157 Eigenvalues --- 0.05007 0.05195 0.05533 0.05717 0.09497 Eigenvalues --- 0.09976 0.10098 0.10535 0.10624 0.11756 Eigenvalues --- 0.12607 0.14849 0.15996 0.16369 0.18301 Eigenvalues --- 0.20920 0.27951 0.29404 0.30412 0.34914 Eigenvalues --- 0.35373 0.35442 0.35525 0.35930 0.36014 Eigenvalues --- 0.36521 0.36754 0.36800 0.37862 0.38051 Eigenvalues --- 0.59171 0.773121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.17407853D-06. DIIS coeffs: 1.10376 -0.05487 -0.61881 0.93005 -0.36013 Iteration 1 RMS(Cart)= 0.00973199 RMS(Int)= 0.00066721 Iteration 2 RMS(Cart)= 0.00007176 RMS(Int)= 0.00066509 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066509 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48721 -0.00042 -0.00057 -0.00020 -0.00131 2.48590 R2 2.02865 -0.00001 -0.00012 0.00003 -0.00009 2.02855 R3 2.02534 0.00010 0.00008 0.00030 0.00012 2.02546 R4 6.04908 -0.00019 -0.04846 -0.00857 -0.05690 5.99217 R5 2.48720 -0.00042 -0.00054 -0.00023 -0.00132 2.48588 R6 2.02863 -0.00001 -0.00012 0.00005 -0.00007 2.02855 R7 6.05014 -0.00019 -0.04798 -0.00854 -0.05638 5.99376 R8 2.02531 0.00012 0.00006 0.00037 0.00015 2.02545 R9 2.86321 -0.00009 0.00022 -0.00048 -0.00021 2.86300 R10 2.03562 -0.00003 -0.00004 -0.00010 -0.00014 2.03548 R11 2.90954 -0.00024 0.00080 -0.00033 0.00116 2.91070 R12 2.05547 -0.00002 -0.00021 0.00000 -0.00022 2.05526 R13 2.05296 0.00005 0.00003 0.00009 0.00012 2.05308 R14 2.86315 -0.00007 0.00021 -0.00039 -0.00012 2.86303 R15 2.05296 0.00004 0.00004 0.00008 0.00011 2.05307 R16 2.05549 -0.00002 -0.00021 0.00000 -0.00021 2.05527 R17 2.03562 -0.00003 -0.00004 -0.00011 -0.00015 2.03547 A1 2.11479 0.00002 0.00130 -0.00026 0.00136 2.11616 A2 2.13814 0.00011 -0.00087 0.00061 -0.00040 2.13774 A3 1.14406 -0.00004 0.01430 0.00012 0.01461 1.15867 A4 2.03016 -0.00013 -0.00031 -0.00038 -0.00097 2.02919 A5 2.23071 -0.00010 0.00128 -0.00244 -0.00059 2.23012 A6 1.38915 0.00015 -0.01555 0.00038 -0.01429 1.37486 A7 2.11506 -0.00001 0.00123 -0.00039 0.00113 2.11619 A8 1.14408 -0.00002 0.01437 0.00027 0.01481 1.15890 A9 2.13804 0.00012 -0.00081 0.00058 -0.00038 2.13765 A10 2.23050 -0.00010 0.00175 -0.00226 0.00011 2.23061 A11 2.02999 -0.00011 -0.00027 -0.00021 -0.00074 2.02924 A12 1.38865 0.00014 -0.01577 0.00036 -0.01454 1.37411 A13 2.21946 0.00000 -0.00104 -0.00045 -0.00125 2.21822 A14 2.07457 0.00000 0.00023 0.00045 0.00063 2.07520 A15 1.98889 0.00000 0.00078 0.00000 0.00069 1.98958 A16 2.03282 -0.00006 -0.00004 -0.00046 0.00111 2.03394 A17 1.87220 0.00002 0.00095 -0.00034 -0.00021 1.87198 A18 1.90503 0.00009 -0.00017 0.00063 0.00025 1.90528 A19 1.88509 -0.00004 -0.00059 -0.00019 -0.00144 1.88366 A20 1.90950 0.00000 -0.00063 0.00078 -0.00010 1.90939 A21 1.85030 -0.00002 0.00060 -0.00049 0.00031 1.85061 A22 2.03279 -0.00005 -0.00003 -0.00036 0.00121 2.03400 A23 1.90954 0.00000 -0.00064 0.00068 -0.00021 1.90933 A24 1.88512 -0.00005 -0.00056 -0.00025 -0.00147 1.88364 A25 1.90511 0.00008 -0.00019 0.00054 0.00014 1.90525 A26 1.87212 0.00002 0.00092 -0.00021 -0.00011 1.87202 A27 1.85026 -0.00001 0.00061 -0.00045 0.00037 1.85062 A28 2.21947 0.00001 -0.00106 -0.00039 -0.00121 2.21826 A29 2.07457 -0.00001 0.00027 0.00038 0.00059 2.07516 A30 1.98887 0.00000 0.00076 0.00002 0.00070 1.98957 A31 1.74356 -0.00015 0.01254 -0.00038 0.01303 1.75659 A32 1.74413 -0.00015 0.01285 -0.00039 0.01330 1.75743 D1 -3.11188 -0.00014 -0.00440 -0.00137 -0.00496 -3.11684 D2 0.00322 -0.00010 0.00007 -0.00091 -0.00056 0.00266 D3 0.04494 -0.00007 -0.00638 0.00129 -0.00439 0.04055 D4 -3.12315 -0.00003 -0.00191 0.00176 0.00001 -3.12314 D5 1.06296 0.00001 -0.01336 0.00142 -0.01046 1.05250 D6 -2.10512 0.00005 -0.00889 0.00188 -0.00607 -2.11119 D7 0.83000 -0.00002 -0.00040 -0.00006 0.00137 0.83137 D8 -2.29706 0.00004 -0.00231 0.00248 0.00189 -2.29517 D9 -0.07708 -0.00002 -0.00578 -0.00014 -0.00568 -0.08276 D10 -2.09151 0.00001 0.01503 -0.00034 0.01419 -2.07732 D11 2.24529 -0.00001 0.00279 -0.00054 0.00275 2.24804 D12 0.23214 0.00005 0.01429 0.00006 0.01503 0.24717 D13 -3.11251 -0.00012 -0.00412 -0.00099 -0.00430 -3.11681 D14 0.00276 -0.00008 0.00029 -0.00071 -0.00016 0.00260 D15 1.06261 0.00001 -0.01371 0.00149 -0.01076 1.05185 D16 -2.10530 0.00004 -0.00931 0.00177 -0.00662 -2.11192 D17 0.04521 -0.00008 -0.00641 0.00121 -0.00450 0.04071 D18 -3.12270 -0.00005 -0.00201 0.00148 -0.00036 -3.12306 D19 -2.09179 0.00000 0.01480 -0.00022 0.01409 -2.07771 D20 2.24461 0.00001 0.00275 -0.00030 0.00293 2.24754 D21 0.23210 0.00005 0.01421 0.00006 0.01501 0.24710 D22 0.82962 0.00000 -0.00061 0.00016 0.00139 0.83101 D23 -2.29658 0.00003 -0.00282 0.00226 0.00118 -2.29540 D24 -0.07710 -0.00002 -0.00584 -0.00014 -0.00569 -0.08279 D25 0.01100 0.00004 0.01831 -0.00087 0.01777 0.02877 D26 2.12452 -0.00003 0.01826 -0.00168 0.01647 2.14099 D27 -2.16126 0.00000 0.01936 -0.00212 0.01685 -2.14441 D28 -3.10537 0.00001 0.01409 -0.00114 0.01380 -3.09157 D29 -0.99185 -0.00007 0.01404 -0.00196 0.01250 -0.97935 D30 1.00555 -0.00003 0.01514 -0.00239 0.01288 1.01843 D31 -1.32470 -0.00011 -0.00594 0.00205 -0.00500 -1.32970 D32 0.84540 -0.00004 -0.00678 0.00307 -0.00407 0.84134 D33 2.85192 -0.00007 -0.00669 0.00276 -0.00454 2.84738 D34 2.85182 -0.00007 -0.00669 0.00295 -0.00436 2.84746 D35 -1.26126 0.00001 -0.00753 0.00397 -0.00343 -1.26469 D36 0.74525 -0.00003 -0.00744 0.00366 -0.00390 0.74136 D37 0.84529 -0.00003 -0.00676 0.00322 -0.00390 0.84139 D38 3.01539 0.00004 -0.00760 0.00424 -0.00296 3.01243 D39 -1.26128 0.00001 -0.00750 0.00393 -0.00344 -1.26472 D40 0.01054 0.00004 0.01781 -0.00076 0.01739 0.02792 D41 -3.10567 0.00001 0.01352 -0.00121 0.01317 -3.09249 D42 -2.16182 0.00001 0.01887 -0.00185 0.01663 -2.14519 D43 1.00516 -0.00003 0.01458 -0.00230 0.01242 1.01758 D44 2.12401 -0.00003 0.01778 -0.00148 0.01619 2.14020 D45 -0.99219 -0.00007 0.01349 -0.00194 0.01198 -0.98021 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.038181 0.001800 NO RMS Displacement 0.009729 0.001200 NO Predicted change in Energy=-5.951212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722944 1.859806 2.549603 2 6 0 -0.746199 5.091624 1.128459 3 6 0 0.133689 4.424976 0.413030 4 6 0 -0.012765 3.022128 -0.140046 5 6 0 -1.350881 2.310424 0.134495 6 6 0 -1.553445 1.765981 1.533752 7 1 0 -0.953430 1.417133 3.499993 8 1 0 -0.552553 6.095758 1.454865 9 1 0 1.064594 4.902102 0.156177 10 1 0 0.117962 3.084996 -1.217924 11 1 0 -2.171820 2.978538 -0.110527 12 1 0 -2.481232 1.235319 1.667212 13 1 0 0.207421 2.388143 2.485610 14 1 0 -1.682890 4.667037 1.430358 15 1 0 -1.430985 1.471428 -0.552930 16 1 0 0.804751 2.407283 0.226002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.530557 0.000000 3 C 3.446572 1.315471 0.000000 4 C 3.014890 2.535714 1.515033 0.000000 5 C 2.535766 3.014743 2.598626 1.540276 0.000000 6 C 1.315481 3.446130 3.342558 2.598692 1.515048 7 H 1.073463 4.378241 4.445029 4.087877 3.504641 8 H 4.378444 1.073464 2.085153 3.504613 4.087720 9 H 4.263724 2.064030 1.077128 2.186951 3.542849 10 H 4.049997 3.206064 2.110877 1.087595 2.141611 11 H 3.229101 2.834186 2.771582 2.159697 1.086440 12 H 2.064019 4.262826 4.310997 3.542908 2.186953 13 H 1.071827 3.171759 2.906839 2.710071 2.821716 14 H 3.170922 1.071825 2.096071 2.821563 2.709818 15 H 3.205912 4.049916 3.479185 2.141610 1.087604 16 H 2.834203 3.228864 2.134570 1.086442 2.159746 6 7 8 9 10 6 C 0.000000 7 H 2.085142 0.000000 8 H 4.444657 5.121795 0.000000 9 H 4.311275 5.234360 2.393025 0.000000 10 H 3.479242 5.117459 4.081431 2.467010 0.000000 11 H 2.134557 4.118047 3.845716 3.774334 2.545734 12 H 1.077127 2.392973 5.233427 5.319906 4.301293 13 H 2.096131 1.821924 3.922551 3.532844 3.769585 14 H 2.905782 3.921399 1.821952 3.037674 3.572020 15 H 2.110923 4.081322 5.117354 4.301194 2.333465 16 H 2.771744 3.845857 4.117916 2.509286 1.736633 11 12 13 14 15 11 H 0.000000 12 H 2.508965 0.000000 13 H 3.570612 3.037702 0.000000 14 H 2.337607 3.531308 3.143276 0.000000 15 H 1.736645 2.467345 3.571759 3.769456 0.000000 16 H 3.049517 3.774688 2.337306 3.570059 2.545795 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 1.670258 -0.993618 0.572079 2 6 0 -1.669854 -0.994112 -0.571815 3 6 0 -1.636061 -0.048095 0.341625 4 6 0 -0.574055 1.018642 0.513492 5 6 0 0.573809 1.018663 -0.513571 6 6 0 1.635880 -0.048050 -0.341819 7 1 0 2.484642 -1.691252 0.621148 8 1 0 -2.484217 -1.691756 -0.621118 9 1 0 -2.443563 0.019398 1.051266 10 1 0 -1.073498 1.983145 0.457332 11 1 0 0.160794 0.952514 -1.516266 12 1 0 2.442890 0.018997 -1.052060 13 1 0 0.890437 -1.123229 1.295884 14 1 0 -0.889444 -1.124120 -1.294910 15 1 0 1.073191 1.983209 -0.457428 16 1 0 -0.161102 0.952516 1.516215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3113361 2.5791344 2.1572888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6124010765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687709081 A.U. after 10 cycles Convg = 0.4655D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364911 0.000093594 0.000105005 2 6 -0.000374481 0.000005033 0.000136902 3 6 0.000122691 -0.000329909 -0.000096936 4 6 -0.000143199 -0.000121179 0.000098121 5 6 0.000143165 0.000149686 -0.000018658 6 6 -0.000101631 0.000161927 -0.000311766 7 1 -0.000101418 0.000032264 0.000040998 8 1 0.000097887 0.000009400 0.000055196 9 1 0.000023932 -0.000037110 -0.000016011 10 1 0.000031405 -0.000076056 -0.000044519 11 1 -0.000019297 0.000017404 -0.000045109 12 1 -0.000021732 0.000008640 -0.000041394 13 1 0.000149716 0.000100037 0.000101261 14 1 -0.000161553 0.000013735 0.000133711 15 1 -0.000030781 0.000018136 -0.000080204 16 1 0.000020386 -0.000045603 -0.000016598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374481 RMS 0.000129585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000424551 RMS 0.000100012 Search for a local minimum. Step number 20 out of a maximum of 100 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 18 19 20 DE= -8.26D-06 DEPred=-5.95D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D+00 3.2594D-01 Trust test= 1.39D+00 RLast= 1.09D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00090 0.00307 0.00962 0.01370 0.02024 Eigenvalues --- 0.02087 0.03541 0.03662 0.04079 0.04145 Eigenvalues --- 0.05060 0.05209 0.05530 0.05725 0.09457 Eigenvalues --- 0.09983 0.10093 0.10414 0.10592 0.11312 Eigenvalues --- 0.12614 0.14877 0.15997 0.16349 0.19232 Eigenvalues --- 0.20824 0.28275 0.29447 0.30295 0.34817 Eigenvalues --- 0.35373 0.35442 0.35559 0.35902 0.36066 Eigenvalues --- 0.36521 0.36791 0.36800 0.37863 0.38103 Eigenvalues --- 0.59149 0.850351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.85531677D-06. DIIS coeffs: 1.17448 -0.28990 0.21803 -0.20474 0.10213 Iteration 1 RMS(Cart)= 0.00288884 RMS(Int)= 0.00007010 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00007004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48590 0.00041 0.00008 0.00022 0.00028 2.48618 R2 2.02855 0.00004 -0.00008 0.00011 0.00003 2.02858 R3 2.02546 0.00001 0.00017 0.00007 0.00022 2.02568 R4 5.99217 -0.00011 0.00015 -0.00787 -0.00774 5.98443 R5 2.48588 0.00042 0.00011 0.00023 0.00031 2.48619 R6 2.02855 0.00004 -0.00007 0.00011 0.00003 2.02859 R7 5.99376 -0.00012 0.00010 -0.00785 -0.00776 5.98600 R8 2.02545 0.00001 0.00018 0.00007 0.00023 2.02568 R9 2.86300 -0.00003 0.00017 -0.00044 -0.00024 2.86276 R10 2.03548 0.00001 -0.00004 0.00003 -0.00002 2.03546 R11 2.91070 -0.00032 -0.00067 -0.00022 -0.00084 2.90986 R12 2.05526 0.00004 0.00006 0.00006 0.00012 2.05538 R13 2.05308 0.00004 0.00001 0.00003 0.00004 2.05311 R14 2.86303 -0.00004 0.00016 -0.00047 -0.00028 2.86275 R15 2.05307 0.00004 0.00001 0.00002 0.00003 2.05311 R16 2.05527 0.00004 0.00006 0.00005 0.00011 2.05539 R17 2.03547 0.00001 -0.00005 0.00003 -0.00002 2.03546 A1 2.11616 0.00000 0.00016 -0.00027 0.00000 2.11615 A2 2.13774 0.00000 -0.00043 0.00043 -0.00009 2.13765 A3 1.15867 -0.00012 -0.00187 0.00032 -0.00159 1.15708 A4 2.02919 -0.00001 0.00032 -0.00018 0.00009 2.02928 A5 2.23012 -0.00011 -0.00004 -0.00266 -0.00250 2.22762 A6 1.37486 0.00017 0.00225 0.00086 0.00307 1.37792 A7 2.11619 0.00000 0.00012 -0.00031 -0.00005 2.11613 A8 1.15890 -0.00012 -0.00192 0.00031 -0.00164 1.15726 A9 2.13765 0.00000 -0.00040 0.00044 -0.00004 2.13762 A10 2.23061 -0.00011 0.00013 -0.00256 -0.00223 2.22837 A11 2.02924 -0.00001 0.00032 -0.00015 0.00009 2.02933 A12 1.37411 0.00017 0.00227 0.00086 0.00308 1.37719 A13 2.21822 0.00005 -0.00043 0.00007 -0.00036 2.21786 A14 2.07520 0.00002 0.00027 0.00005 0.00032 2.07552 A15 1.98958 -0.00007 0.00015 -0.00011 0.00003 1.98962 A16 2.03394 -0.00013 -0.00089 -0.00034 -0.00113 2.03281 A17 1.87198 0.00007 0.00059 0.00011 0.00070 1.87269 A18 1.90528 0.00007 0.00060 -0.00034 0.00019 1.90547 A19 1.88366 -0.00002 -0.00019 0.00057 0.00033 1.88399 A20 1.90939 0.00006 -0.00012 0.00031 0.00019 1.90958 A21 1.85061 -0.00004 0.00009 -0.00031 -0.00021 1.85040 A22 2.03400 -0.00014 -0.00088 -0.00038 -0.00117 2.03283 A23 1.90933 0.00006 -0.00012 0.00032 0.00020 1.90953 A24 1.88364 -0.00002 -0.00018 0.00061 0.00038 1.88402 A25 1.90525 0.00007 0.00059 -0.00035 0.00018 1.90542 A26 1.87202 0.00007 0.00058 0.00010 0.00070 1.87272 A27 1.85062 -0.00004 0.00010 -0.00031 -0.00020 1.85042 A28 2.21826 0.00005 -0.00045 0.00005 -0.00042 2.21785 A29 2.07516 0.00002 0.00028 0.00007 0.00036 2.07552 A30 1.98957 -0.00008 0.00016 -0.00011 0.00006 1.98963 A31 1.75659 -0.00017 -0.00165 -0.00084 -0.00265 1.75394 A32 1.75743 -0.00017 -0.00167 -0.00083 -0.00266 1.75477 D1 -3.11684 0.00001 0.00089 -0.00131 -0.00052 -3.11736 D2 0.00266 -0.00002 0.00065 -0.00103 -0.00044 0.00222 D3 0.04055 0.00006 -0.00033 0.00041 0.00008 0.04063 D4 -3.12314 0.00003 -0.00057 0.00069 0.00017 -3.12297 D5 1.05250 0.00019 0.00147 0.00164 0.00313 1.05562 D6 -2.11119 0.00016 0.00124 0.00192 0.00321 -2.10798 D7 0.83137 0.00000 0.00150 0.00102 0.00244 0.83381 D8 -2.29517 0.00005 0.00033 0.00266 0.00301 -2.29215 D9 -0.08276 0.00000 0.00143 0.00006 0.00166 -0.08110 D10 -2.07732 0.00004 -0.00367 -0.00017 -0.00395 -2.08126 D11 2.24804 0.00010 -0.00300 -0.00045 -0.00330 2.24475 D12 0.24717 -0.00001 -0.00489 -0.00052 -0.00539 0.24178 D13 -3.11681 0.00000 0.00099 -0.00130 -0.00041 -3.11722 D14 0.00260 -0.00002 0.00072 -0.00090 -0.00024 0.00236 D15 1.05185 0.00019 0.00142 0.00153 0.00295 1.05480 D16 -2.11192 0.00016 0.00114 0.00193 0.00311 -2.10881 D17 0.04071 0.00006 -0.00035 0.00033 -0.00001 0.04070 D18 -3.12306 0.00003 -0.00063 0.00073 0.00015 -3.12291 D19 -2.07771 0.00004 -0.00373 -0.00020 -0.00404 -2.08175 D20 2.24754 0.00010 -0.00305 -0.00040 -0.00325 2.24429 D21 0.24710 -0.00001 -0.00489 -0.00052 -0.00539 0.24171 D22 0.83101 -0.00001 0.00141 0.00099 0.00234 0.83335 D23 -2.29540 0.00005 0.00013 0.00255 0.00272 -2.29268 D24 -0.08279 0.00000 0.00142 0.00006 0.00166 -0.08113 D25 0.02877 0.00005 -0.00148 -0.00092 -0.00234 0.02643 D26 2.14099 0.00000 -0.00185 -0.00032 -0.00212 2.13888 D27 -2.14441 0.00002 -0.00115 -0.00079 -0.00190 -2.14631 D28 -3.09157 0.00008 -0.00121 -0.00131 -0.00250 -3.09407 D29 -0.97935 0.00002 -0.00159 -0.00070 -0.00228 -0.98162 D30 1.01843 0.00005 -0.00088 -0.00118 -0.00206 1.01637 D31 -1.32970 -0.00005 0.00053 0.00290 0.00348 -1.32621 D32 0.84134 -0.00001 0.00054 0.00241 0.00299 0.84433 D33 2.84738 -0.00003 0.00050 0.00254 0.00307 2.85045 D34 2.84746 -0.00004 0.00050 0.00254 0.00307 2.85053 D35 -1.26469 0.00000 0.00052 0.00205 0.00258 -1.26211 D36 0.74136 -0.00002 0.00047 0.00218 0.00265 0.74401 D37 0.84139 -0.00001 0.00056 0.00244 0.00304 0.84443 D38 3.01243 0.00003 0.00057 0.00195 0.00255 3.01497 D39 -1.26472 0.00001 0.00053 0.00208 0.00262 -1.26209 D40 0.02792 0.00005 -0.00155 -0.00108 -0.00257 0.02536 D41 -3.09249 0.00008 -0.00134 -0.00134 -0.00265 -3.09515 D42 -2.14519 0.00002 -0.00122 -0.00092 -0.00209 -2.14728 D43 1.01758 0.00005 -0.00100 -0.00119 -0.00218 1.01540 D44 2.14020 0.00000 -0.00192 -0.00045 -0.00231 2.13789 D45 -0.98021 0.00003 -0.00170 -0.00071 -0.00240 -0.98261 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.010463 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-2.774016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721320 1.862724 2.548312 2 6 0 -0.747807 5.088705 1.129783 3 6 0 0.133507 4.422974 0.414949 4 6 0 -0.012730 3.021284 -0.140769 5 6 0 -1.350855 2.310394 0.133350 6 6 0 -1.553362 1.768757 1.533545 7 1 0 -0.951768 1.422670 3.499946 8 1 0 -0.554300 6.092048 1.458754 9 1 0 1.065295 4.899888 0.160963 10 1 0 0.117982 3.085473 -1.218635 11 1 0 -2.171591 2.978285 -0.113033 12 1 0 -2.482206 1.240415 1.668773 13 1 0 0.210109 2.389151 2.482124 14 1 0 -1.685406 4.663825 1.428866 15 1 0 -1.430916 1.470478 -0.553050 16 1 0 0.804640 2.405603 0.224251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.524185 0.000000 3 C 3.440472 1.315637 0.000000 4 C 3.012560 2.535522 1.514906 0.000000 5 C 2.535501 3.012567 2.597233 1.539833 0.000000 6 C 1.315627 3.440059 3.337911 2.597249 1.514901 7 H 1.073481 4.370250 4.438113 4.085605 3.504468 8 H 4.370608 1.073482 2.085286 3.504478 4.085598 9 H 4.256266 2.064365 1.077120 2.186855 3.541755 10 H 4.048387 3.205870 2.111338 1.087659 2.141517 11 H 3.229631 2.832954 2.771167 2.159467 1.086458 12 H 2.064359 4.255349 4.306125 3.541787 2.186855 13 H 1.071945 3.167652 2.900951 2.707179 2.821268 14 H 3.166826 1.071945 2.096302 2.821266 2.707199 15 H 3.205593 4.048473 3.478745 2.141548 1.087664 16 H 2.832760 3.229415 2.134613 1.086461 2.159511 6 7 8 9 10 6 C 0.000000 7 H 2.085287 0.000000 8 H 4.437856 5.111510 0.000000 9 H 4.306429 5.225744 2.393449 0.000000 10 H 3.478740 5.116082 4.081651 2.468359 0.000000 11 H 2.134569 4.118437 3.844694 3.774264 2.544797 12 H 1.077118 2.393460 5.224871 5.315073 4.301436 13 H 2.096311 1.822088 3.917021 3.524618 3.766825 14 H 2.899968 3.915697 1.822119 3.038036 3.571088 15 H 2.111360 4.081500 5.116124 4.301365 2.334588 16 H 2.771281 3.844646 4.118325 2.508666 1.736561 11 12 13 14 15 11 H 0.000000 12 H 2.508288 0.000000 13 H 3.571332 3.038041 0.000000 14 H 2.335568 3.523093 3.142686 0.000000 15 H 1.736575 2.468732 3.570602 3.766991 0.000000 16 H 3.049537 3.774608 2.334894 3.570854 2.544871 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 1.666462 -0.993646 0.573221 2 6 0 -1.666153 -0.994146 -0.572884 3 6 0 -1.633669 -0.048984 0.341727 4 6 0 -0.573742 1.019667 0.513424 5 6 0 0.573623 1.019668 -0.513532 6 6 0 1.633472 -0.049076 -0.341969 7 1 0 2.478968 -1.693509 0.622085 8 1 0 -2.478838 -1.693786 -0.621981 9 1 0 -2.440445 0.016050 1.052409 10 1 0 -1.074262 1.983649 0.456680 11 1 0 0.160581 0.954854 -1.516321 12 1 0 2.439712 0.015336 -1.053314 13 1 0 0.886884 -1.120399 1.297968 14 1 0 -0.886002 -1.121536 -1.296902 15 1 0 1.074200 1.983625 -0.456782 16 1 0 -0.160757 0.954820 1.516238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3048617 2.5862918 2.1621084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6931865834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.687713299 A.U. after 8 cycles Convg = 0.8759D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259725 0.000089045 -0.000003147 2 6 -0.000256140 -0.000075565 0.000036030 3 6 0.000056649 -0.000166595 -0.000042699 4 6 -0.000092568 -0.000072671 -0.000023097 5 6 0.000093783 0.000035853 -0.000061328 6 6 -0.000053958 0.000077625 -0.000161365 7 1 -0.000084477 0.000013897 0.000019158 8 1 0.000083601 0.000002618 0.000034458 9 1 0.000008637 0.000009641 0.000003113 10 1 0.000025740 -0.000021247 -0.000005836 11 1 -0.000000699 0.000021551 -0.000023235 12 1 -0.000009566 -0.000005746 0.000008823 13 1 0.000046359 0.000030896 0.000131028 14 1 -0.000053622 0.000079546 0.000107074 15 1 -0.000024606 0.000010336 -0.000018987 16 1 0.000001143 -0.000029185 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259725 RMS 0.000079749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213284 RMS 0.000054437 Search for a local minimum. Step number 21 out of a maximum of 100 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 18 19 20 21 DE= -4.22D-06 DEPred=-2.77D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D+00 6.7002D-02 Trust test= 1.52D+00 RLast= 2.23D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00087 0.00252 0.01129 0.01373 0.01998 Eigenvalues --- 0.02088 0.03292 0.03546 0.04001 0.04155 Eigenvalues --- 0.05171 0.05207 0.05533 0.05654 0.07335 Eigenvalues --- 0.09487 0.09975 0.10324 0.10583 0.11395 Eigenvalues --- 0.12607 0.14867 0.15997 0.16526 0.18187 Eigenvalues --- 0.20837 0.27906 0.29433 0.30454 0.34833 Eigenvalues --- 0.35372 0.35442 0.35516 0.35922 0.36215 Eigenvalues --- 0.36521 0.36800 0.36823 0.37827 0.38085 Eigenvalues --- 0.59151 0.796561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.52454854D-07. DIIS coeffs: 2.28209 -1.53222 0.26447 -0.09888 0.08455 Iteration 1 RMS(Cart)= 0.00349881 RMS(Int)= 0.00018468 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00018465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48618 0.00021 0.00050 -0.00017 0.00019 2.48637 R2 2.02858 0.00003 0.00010 0.00000 0.00010 2.02869 R3 2.02568 -0.00005 0.00025 -0.00026 -0.00009 2.02560 R4 5.98443 -0.00005 -0.01991 -0.00167 -0.02155 5.96288 R5 2.48619 0.00020 0.00054 -0.00022 0.00018 2.48637 R6 2.02859 0.00003 0.00009 0.00000 0.00010 2.02868 R7 5.98600 -0.00005 -0.01976 -0.00168 -0.02141 5.96459 R8 2.02568 -0.00005 0.00025 -0.00025 -0.00008 2.02560 R9 2.86276 0.00002 -0.00037 0.00025 -0.00009 2.86266 R10 2.03546 0.00001 0.00002 0.00001 0.00003 2.03550 R11 2.90986 -0.00015 -0.00062 -0.00028 -0.00071 2.90915 R12 2.05538 0.00001 0.00008 -0.00010 -0.00002 2.05536 R13 2.05311 0.00002 0.00008 0.00004 0.00012 2.05324 R14 2.86275 0.00002 -0.00043 0.00033 -0.00007 2.86267 R15 2.05311 0.00002 0.00008 0.00005 0.00013 2.05324 R16 2.05539 0.00001 0.00007 -0.00010 -0.00002 2.05536 R17 2.03546 0.00001 0.00002 0.00001 0.00004 2.03550 A1 2.11615 -0.00002 -0.00034 -0.00047 -0.00067 2.11548 A2 2.13765 0.00003 0.00028 0.00057 0.00083 2.13848 A3 1.15708 -0.00005 0.00353 0.00025 0.00382 1.16091 A4 2.02928 -0.00001 0.00003 -0.00011 -0.00018 2.02910 A5 2.22762 -0.00007 -0.00195 -0.00077 -0.00264 2.22498 A6 1.37792 0.00010 -0.00311 0.00065 -0.00220 1.37572 A7 2.11613 -0.00002 -0.00035 -0.00046 -0.00069 2.11545 A8 1.15726 -0.00004 0.00352 0.00031 0.00387 1.16113 A9 2.13762 0.00003 0.00030 0.00055 0.00083 2.13844 A10 2.22837 -0.00008 -0.00180 -0.00085 -0.00256 2.22582 A11 2.02933 -0.00001 0.00002 -0.00009 -0.00016 2.02917 A12 1.37719 0.00010 -0.00318 0.00065 -0.00227 1.37492 A13 2.21786 0.00004 0.00006 0.00032 0.00043 2.21829 A14 2.07552 -0.00002 0.00013 -0.00053 -0.00042 2.07510 A15 1.98962 -0.00001 -0.00018 0.00020 0.00000 1.98962 A16 2.03281 -0.00008 -0.00092 -0.00008 -0.00059 2.03222 A17 1.87269 0.00004 0.00067 -0.00007 0.00037 1.87306 A18 1.90547 0.00003 -0.00017 0.00022 0.00002 1.90550 A19 1.88399 0.00001 0.00052 0.00013 0.00049 1.88448 A20 1.90958 0.00002 0.00021 -0.00034 -0.00021 1.90938 A21 1.85040 -0.00002 -0.00026 0.00018 -0.00003 1.85037 A22 2.03283 -0.00008 -0.00097 0.00001 -0.00055 2.03228 A23 1.90953 0.00002 0.00023 -0.00040 -0.00024 1.90929 A24 1.88402 0.00001 0.00059 0.00003 0.00047 1.88449 A25 1.90542 0.00003 -0.00017 0.00024 0.00004 1.90546 A26 1.87272 0.00004 0.00064 -0.00004 0.00037 1.87309 A27 1.85042 -0.00002 -0.00026 0.00018 -0.00003 1.85040 A28 2.21785 0.00004 0.00002 0.00037 0.00044 2.21829 A29 2.07552 -0.00003 0.00016 -0.00057 -0.00043 2.07509 A30 1.98963 -0.00001 -0.00018 0.00020 0.00000 1.98962 A31 1.75394 -0.00010 0.00215 -0.00069 0.00179 1.75573 A32 1.75477 -0.00010 0.00224 -0.00070 0.00187 1.75664 D1 -3.11736 0.00000 -0.00179 0.00009 -0.00144 -3.11880 D2 0.00222 -0.00001 -0.00087 0.00004 -0.00074 0.00148 D3 0.04063 0.00003 -0.00029 0.00012 0.00001 0.04064 D4 -3.12297 0.00001 0.00063 0.00006 0.00071 -3.12226 D5 1.05562 0.00010 -0.00135 0.00082 -0.00013 1.05549 D6 -2.10798 0.00009 -0.00043 0.00076 0.00057 -2.10741 D7 0.83381 0.00000 -0.00007 0.00035 0.00081 0.83462 D8 -2.29215 0.00003 0.00136 0.00038 0.00220 -2.28995 D9 -0.08110 -0.00001 -0.00163 -0.00019 -0.00182 -0.08292 D10 -2.08126 0.00004 0.00408 0.00047 0.00442 -2.07684 D11 2.24475 0.00008 0.00140 0.00078 0.00237 2.24712 D12 0.24178 0.00003 0.00393 0.00053 0.00462 0.24640 D13 -3.11722 0.00000 -0.00181 0.00021 -0.00135 -3.11857 D14 0.00236 -0.00002 -0.00072 -0.00009 -0.00071 0.00165 D15 1.05480 0.00011 -0.00156 0.00101 -0.00016 1.05464 D16 -2.10881 0.00009 -0.00047 0.00071 0.00048 -2.10833 D17 0.04070 0.00003 -0.00037 0.00022 0.00003 0.04073 D18 -3.12291 0.00001 0.00073 -0.00008 0.00066 -3.12225 D19 -2.08175 0.00004 0.00398 0.00055 0.00441 -2.07734 D20 2.24429 0.00008 0.00138 0.00080 0.00235 2.24664 D21 0.24171 0.00003 0.00391 0.00053 0.00462 0.24633 D22 0.83335 0.00001 -0.00018 0.00046 0.00081 0.83416 D23 -2.29268 0.00003 0.00120 0.00047 0.00213 -2.29055 D24 -0.08113 -0.00001 -0.00165 -0.00019 -0.00182 -0.08294 D25 0.02643 0.00002 0.00395 -0.00104 0.00296 0.02939 D26 2.13888 0.00001 0.00454 -0.00098 0.00350 2.14238 D27 -2.14631 0.00003 0.00450 -0.00070 0.00367 -2.14264 D28 -3.09407 0.00003 0.00290 -0.00075 0.00236 -3.09171 D29 -0.98162 0.00002 0.00349 -0.00069 0.00290 -0.97872 D30 1.01637 0.00004 0.00345 -0.00041 0.00307 1.01944 D31 -1.32621 0.00001 0.00071 0.00199 0.00237 -1.32385 D32 0.84433 0.00001 -0.00007 0.00198 0.00179 0.84613 D33 2.85045 0.00000 0.00006 0.00201 0.00189 2.85234 D34 2.85053 0.00000 0.00004 0.00204 0.00189 2.85243 D35 -1.26211 0.00001 -0.00074 0.00203 0.00132 -1.26079 D36 0.74401 0.00000 -0.00060 0.00205 0.00142 0.74542 D37 0.84443 0.00001 -0.00004 0.00194 0.00177 0.84620 D38 3.01497 0.00001 -0.00082 0.00193 0.00120 3.01618 D39 -1.26209 0.00000 -0.00069 0.00195 0.00130 -1.26080 D40 0.02536 0.00002 0.00366 -0.00078 0.00293 0.02829 D41 -3.09515 0.00003 0.00277 -0.00072 0.00227 -3.09288 D42 -2.14728 0.00003 0.00423 -0.00045 0.00365 -2.14364 D43 1.01540 0.00004 0.00334 -0.00039 0.00298 1.01838 D44 2.13789 0.00001 0.00428 -0.00076 0.00346 2.14135 D45 -0.98261 0.00002 0.00339 -0.00070 0.00280 -0.97982 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014096 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-2.178567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722413 1.867613 2.548178 2 6 0 -0.746815 5.085264 1.133361 3 6 0 0.132962 4.421476 0.414664 4 6 0 -0.012890 3.020459 -0.142712 5 6 0 -1.350561 2.309550 0.131449 6 6 0 -1.552778 1.769583 1.532289 7 1 0 -0.954083 1.429091 3.500282 8 1 0 -0.552200 6.087976 1.463767 9 1 0 1.063488 4.899979 0.158963 10 1 0 0.117853 3.085558 -1.220512 11 1 0 -2.171295 2.977326 -0.115547 12 1 0 -2.480370 1.239026 1.667598 13 1 0 0.207605 2.396610 2.483402 14 1 0 -1.683087 4.659653 1.435388 15 1 0 -1.430674 1.469077 -0.554243 16 1 0 0.804532 2.404434 0.221802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.515050 0.000000 3 C 3.435951 1.315730 0.000000 4 C 3.012203 2.535829 1.514856 0.000000 5 C 2.535834 3.012130 2.596399 1.539455 0.000000 6 C 1.315730 3.435471 3.335167 2.596455 1.514862 7 H 1.073534 4.360376 4.433630 4.085304 3.504488 8 H 4.360778 1.073534 2.085014 3.504467 4.085212 9 H 4.253590 2.064213 1.077138 2.186822 3.541004 10 H 4.048760 3.207365 2.111565 1.087650 2.141548 11 H 3.228955 2.834135 2.770613 2.159007 1.086525 12 H 2.064208 4.252549 4.304339 3.541071 2.186833 13 H 1.071899 3.156325 2.895743 2.708188 2.822613 14 H 3.155421 1.071901 2.096816 2.822573 2.708102 15 H 3.207099 4.048763 3.478563 2.141555 1.087652 16 H 2.834037 3.228695 2.134634 1.086525 2.159073 6 7 8 9 10 6 C 0.000000 7 H 2.085034 0.000000 8 H 4.433325 5.100404 0.000000 9 H 4.304677 5.223224 2.392550 0.000000 10 H 3.478608 5.116525 4.082749 2.467651 0.000000 11 H 2.134613 4.117385 3.846017 3.773032 2.544182 12 H 1.077138 2.392573 5.222232 5.313895 4.301351 13 H 2.096837 1.821993 3.904247 3.521705 3.768512 14 H 2.894629 3.902790 1.822037 3.038205 3.574208 15 H 2.111595 4.082636 5.116475 4.301232 2.335565 16 H 2.770798 3.846096 4.117243 2.509732 1.736585 11 12 13 14 15 11 H 0.000000 12 H 2.509346 0.000000 13 H 3.570845 3.038215 0.000000 14 H 2.339653 3.519982 3.129603 0.000000 15 H 1.736603 2.468069 3.573733 3.768571 0.000000 16 H 3.049190 3.773471 2.339064 3.570302 2.544265 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 1.661766 -0.995703 0.572995 2 6 0 -1.661352 -0.996290 -0.572634 3 6 0 -1.632751 -0.048410 0.339424 4 6 0 -0.574409 1.021529 0.512442 5 6 0 0.574203 1.021534 -0.512553 6 6 0 1.632546 -0.048434 -0.339678 7 1 0 2.473458 -1.696622 0.621420 8 1 0 -2.473220 -1.696983 -0.621358 9 1 0 -2.442090 0.017504 1.047132 10 1 0 -1.075657 1.985070 0.454810 11 1 0 0.162361 0.957310 -1.515946 12 1 0 2.441286 0.016846 -1.048131 13 1 0 0.879972 -1.124836 1.294861 14 1 0 -0.878925 -1.126030 -1.293708 15 1 0 1.075444 1.985082 -0.454930 16 1 0 -0.162657 0.957302 1.515872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2971503 2.5943404 2.1643181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7484632601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.687715842 A.U. after 8 cycles Convg = 0.9102D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091127 0.000059551 0.000024594 2 6 -0.000096251 -0.000023198 0.000042563 3 6 0.000058598 -0.000072739 -0.000034727 4 6 0.000012162 -0.000032429 -0.000005597 5 6 -0.000009930 0.000013656 -0.000030147 6 6 -0.000052131 0.000027438 -0.000079516 7 1 -0.000031374 -0.000020952 -0.000007390 8 1 0.000031811 0.000005283 -0.000006864 9 1 0.000006157 -0.000002368 0.000000271 10 1 0.000001358 -0.000002181 -0.000002331 11 1 -0.000002115 -0.000003886 0.000012388 12 1 -0.000004950 -0.000000242 -0.000004012 13 1 0.000057507 0.000016107 0.000046028 14 1 -0.000058826 0.000029143 0.000040241 15 1 -0.000004499 -0.000002429 -0.000001907 16 1 0.000001357 0.000009245 0.000006405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096251 RMS 0.000035597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106801 RMS 0.000022538 Search for a local minimum. Step number 22 out of a maximum of 100 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 18 19 20 21 22 DE= -2.54D-06 DEPred=-2.18D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 5.0454D+00 1.0581D-01 Trust test= 1.17D+00 RLast= 3.53D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00088 0.00263 0.01080 0.01374 0.01967 Eigenvalues --- 0.02087 0.03064 0.03548 0.04007 0.04158 Eigenvalues --- 0.04890 0.05213 0.05327 0.05535 0.07184 Eigenvalues --- 0.09493 0.09970 0.10353 0.10665 0.11332 Eigenvalues --- 0.12604 0.14872 0.15997 0.16470 0.18509 Eigenvalues --- 0.20822 0.28621 0.29435 0.30340 0.34809 Eigenvalues --- 0.35373 0.35442 0.35519 0.35946 0.36356 Eigenvalues --- 0.36521 0.36800 0.36915 0.37832 0.38096 Eigenvalues --- 0.59142 0.781691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.37941269D-07. DIIS coeffs: 1.28039 -0.15545 -0.21387 0.08738 0.00155 Iteration 1 RMS(Cart)= 0.00084467 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48637 0.00010 0.00021 -0.00002 0.00018 2.48655 R2 2.02869 0.00001 0.00004 0.00000 0.00004 2.02873 R3 2.02560 0.00002 0.00000 0.00011 0.00010 2.02570 R4 5.96288 -0.00001 -0.00193 0.00058 -0.00134 5.96154 R5 2.48637 0.00011 0.00021 -0.00002 0.00019 2.48656 R6 2.02868 0.00001 0.00004 0.00000 0.00004 2.02873 R7 5.96459 -0.00002 -0.00193 0.00057 -0.00137 5.96322 R8 2.02560 0.00001 -0.00001 0.00011 0.00010 2.02570 R9 2.86266 -0.00001 -0.00004 -0.00006 -0.00010 2.86257 R10 2.03550 0.00000 0.00002 0.00000 0.00002 2.03551 R11 2.90915 -0.00001 -0.00041 0.00014 -0.00027 2.90888 R12 2.05536 0.00000 0.00003 -0.00003 0.00000 2.05537 R13 2.05324 0.00000 0.00003 -0.00003 0.00000 2.05324 R14 2.86267 -0.00001 -0.00004 -0.00008 -0.00012 2.86255 R15 2.05324 0.00000 0.00003 -0.00003 0.00000 2.05323 R16 2.05536 0.00000 0.00003 -0.00002 0.00001 2.05537 R17 2.03550 0.00000 0.00002 -0.00001 0.00001 2.03551 A1 2.11548 -0.00002 -0.00032 -0.00022 -0.00054 2.11494 A2 2.13848 0.00002 0.00026 0.00029 0.00055 2.13903 A3 1.16091 -0.00002 -0.00041 -0.00004 -0.00045 1.16045 A4 2.02910 0.00000 0.00005 -0.00006 -0.00001 2.02909 A5 2.22498 -0.00002 -0.00100 0.00007 -0.00093 2.22406 A6 1.37572 0.00004 0.00101 0.00030 0.00132 1.37704 A7 2.11545 -0.00001 -0.00031 -0.00020 -0.00050 2.11494 A8 1.16113 -0.00002 -0.00042 -0.00005 -0.00048 1.16065 A9 2.13844 0.00002 0.00027 0.00029 0.00055 2.13899 A10 2.22582 -0.00002 -0.00101 -0.00003 -0.00103 2.22478 A11 2.02917 0.00000 0.00003 -0.00008 -0.00005 2.02912 A12 1.37492 0.00005 0.00102 0.00031 0.00133 1.37625 A13 2.21829 0.00000 0.00019 -0.00003 0.00016 2.21845 A14 2.07510 0.00000 -0.00013 -0.00002 -0.00016 2.07495 A15 1.98962 -0.00001 -0.00006 0.00006 0.00000 1.98961 A16 2.03222 -0.00002 -0.00040 -0.00007 -0.00047 2.03175 A17 1.87306 0.00001 0.00021 -0.00006 0.00015 1.87321 A18 1.90550 0.00000 0.00001 -0.00010 -0.00009 1.90541 A19 1.88448 0.00000 0.00031 -0.00001 0.00029 1.88477 A20 1.90938 0.00002 -0.00003 0.00013 0.00011 1.90948 A21 1.85037 0.00000 -0.00006 0.00012 0.00006 1.85043 A22 2.03228 -0.00003 -0.00041 -0.00009 -0.00049 2.03179 A23 1.90929 0.00002 -0.00002 0.00015 0.00012 1.90941 A24 1.88449 0.00000 0.00031 0.00002 0.00032 1.88481 A25 1.90546 0.00000 0.00002 -0.00012 -0.00010 1.90536 A26 1.87309 0.00001 0.00020 -0.00006 0.00014 1.87323 A27 1.85040 0.00000 -0.00007 0.00012 0.00005 1.85045 A28 2.21829 0.00000 0.00019 -0.00002 0.00016 2.21846 A29 2.07509 0.00000 -0.00013 -0.00002 -0.00015 2.07494 A30 1.98962 -0.00001 -0.00006 0.00005 -0.00001 1.98961 A31 1.75573 -0.00004 -0.00097 -0.00032 -0.00129 1.75444 A32 1.75664 -0.00005 -0.00097 -0.00033 -0.00130 1.75534 D1 -3.11880 0.00001 -0.00004 0.00011 0.00007 -3.11873 D2 0.00148 0.00000 -0.00022 0.00014 -0.00008 0.00140 D3 0.04064 0.00001 0.00041 -0.00014 0.00028 0.04092 D4 -3.12226 0.00000 0.00023 -0.00011 0.00012 -3.12214 D5 1.05549 0.00004 0.00127 0.00002 0.00129 1.05678 D6 -2.10741 0.00003 0.00109 0.00005 0.00114 -2.10627 D7 0.83462 0.00000 0.00038 -0.00005 0.00034 0.83495 D8 -2.28995 0.00000 0.00081 -0.00028 0.00054 -2.28942 D9 -0.08292 0.00000 0.00018 -0.00007 0.00012 -0.08280 D10 -2.07684 0.00001 -0.00047 0.00006 -0.00040 -2.07724 D11 2.24712 0.00004 0.00006 0.00038 0.00043 2.24755 D12 0.24640 0.00001 -0.00065 0.00022 -0.00042 0.24598 D13 -3.11857 0.00001 -0.00005 -0.00001 -0.00006 -3.11863 D14 0.00165 0.00000 -0.00022 0.00008 -0.00014 0.00151 D15 1.05464 0.00004 0.00126 0.00002 0.00129 1.05593 D16 -2.10833 0.00003 0.00110 0.00012 0.00122 -2.10711 D17 0.04073 0.00001 0.00042 -0.00013 0.00029 0.04101 D18 -3.12225 0.00000 0.00025 -0.00004 0.00021 -3.12204 D19 -2.07734 0.00001 -0.00047 0.00006 -0.00041 -2.07775 D20 2.24664 0.00004 0.00004 0.00035 0.00038 2.24703 D21 0.24633 0.00001 -0.00065 0.00022 -0.00042 0.24591 D22 0.83416 0.00000 0.00037 -0.00006 0.00032 0.83448 D23 -2.29055 0.00000 0.00082 -0.00017 0.00066 -2.28989 D24 -0.08294 0.00000 0.00018 -0.00007 0.00012 -0.08283 D25 0.02939 0.00001 -0.00101 0.00009 -0.00092 0.02847 D26 2.14238 0.00000 -0.00072 -0.00002 -0.00074 2.14164 D27 -2.14264 0.00000 -0.00068 0.00004 -0.00064 -2.14328 D28 -3.09171 0.00002 -0.00085 0.00000 -0.00085 -3.09256 D29 -0.97872 0.00001 -0.00056 -0.00011 -0.00067 -0.97939 D30 1.01944 0.00001 -0.00052 -0.00005 -0.00056 1.01888 D31 -1.32385 0.00000 0.00151 -0.00023 0.00128 -1.32257 D32 0.84613 -0.00001 0.00121 -0.00033 0.00088 0.84700 D33 2.85234 0.00000 0.00128 -0.00010 0.00118 2.85352 D34 2.85243 0.00000 0.00127 -0.00010 0.00117 2.85360 D35 -1.26079 0.00000 0.00097 -0.00020 0.00077 -1.26002 D36 0.74542 0.00001 0.00104 0.00003 0.00107 0.74650 D37 0.84620 -0.00001 0.00120 -0.00030 0.00089 0.84709 D38 3.01618 -0.00001 0.00089 -0.00041 0.00049 3.01667 D39 -1.26080 0.00000 0.00097 -0.00018 0.00079 -1.26001 D40 0.02829 0.00001 -0.00102 0.00009 -0.00092 0.02737 D41 -3.09288 0.00002 -0.00084 0.00007 -0.00077 -3.09365 D42 -2.14364 0.00000 -0.00069 0.00006 -0.00063 -2.14427 D43 1.01838 0.00001 -0.00052 0.00003 -0.00048 1.01789 D44 2.14135 0.00000 -0.00073 0.00001 -0.00072 2.14063 D45 -0.97982 0.00001 -0.00056 -0.00002 -0.00057 -0.98039 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-3.007463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721784 1.868521 2.547819 2 6 0 -0.747447 5.084418 1.133722 3 6 0 0.132726 4.420736 0.415230 4 6 0 -0.012902 3.020146 -0.143140 5 6 0 -1.350535 2.309435 0.130926 6 6 0 -1.552552 1.770526 1.532131 7 1 0 -0.954005 1.430450 3.500022 8 1 0 -0.552269 6.086869 1.464658 9 1 0 1.063507 4.899280 0.160506 10 1 0 0.117924 3.085860 -1.220894 11 1 0 -2.171278 2.977110 -0.116308 12 1 0 -2.480405 1.240578 1.668102 13 1 0 0.208658 2.396893 2.483129 14 1 0 -1.684139 4.659298 1.435330 15 1 0 -1.430757 1.468553 -0.554259 16 1 0 0.804530 2.404002 0.221155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.513164 0.000000 3 C 3.433937 1.315830 0.000000 4 C 3.011647 2.535972 1.514806 0.000000 5 C 2.535963 3.011618 2.595859 1.539313 0.000000 6 C 1.315827 3.433483 3.333353 2.595882 1.514797 7 H 1.073556 4.358156 4.431561 4.084781 3.504377 8 H 4.358490 1.073556 2.084831 3.504386 4.084737 9 H 4.251122 2.064214 1.077146 2.186780 3.540590 10 H 4.048485 3.207384 2.111637 1.087653 2.141641 11 H 3.229177 2.833835 2.770383 2.158972 1.086524 12 H 2.064210 4.250154 4.302504 3.540625 2.186772 13 H 1.071953 3.155602 2.894462 2.708287 2.823401 14 H 3.154710 1.071954 2.097263 2.823370 2.708250 15 H 3.207102 4.048539 3.478472 2.141675 1.087656 16 H 2.833680 3.228938 2.134526 1.086526 2.159025 6 7 8 9 10 6 C 0.000000 7 H 2.084827 0.000000 8 H 4.431246 5.097680 0.000000 9 H 4.302816 5.220681 2.392052 0.000000 10 H 3.478468 5.116294 4.082573 2.467972 0.000000 11 H 2.134484 4.117251 3.845939 3.772957 2.544088 12 H 1.077146 2.392045 5.219735 5.312086 4.301473 13 H 2.097282 1.822051 3.902847 3.519558 3.768646 14 H 2.893387 3.901475 1.822073 3.038474 3.574725 15 H 2.111645 4.082393 5.116308 4.301411 2.336343 16 H 2.770521 3.845935 4.117125 2.509415 1.736625 11 12 13 14 15 11 H 0.000000 12 H 2.509028 0.000000 13 H 3.571809 3.038485 0.000000 14 H 2.339796 3.517935 3.130342 0.000000 15 H 1.736640 2.468323 3.574244 3.768756 0.000000 16 H 3.049225 3.773328 2.339154 3.571282 2.544177 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 1.660622 -0.995808 0.573319 2 6 0 -1.660270 -0.996335 -0.572979 3 6 0 -1.631821 -0.048677 0.339460 4 6 0 -0.574284 1.021990 0.512449 5 6 0 0.574130 1.021994 -0.512553 6 6 0 1.631608 -0.048743 -0.339712 7 1 0 2.472123 -1.697023 0.621126 8 1 0 -2.471901 -1.697383 -0.621037 9 1 0 -2.440929 0.016340 1.047528 10 1 0 -1.076065 1.985251 0.454721 11 1 0 0.162313 0.958037 -1.515973 12 1 0 2.440164 0.015672 -1.048465 13 1 0 0.879250 -1.124749 1.295757 14 1 0 -0.878279 -1.125906 -1.294635 15 1 0 1.075963 1.985232 -0.454826 16 1 0 -0.162538 0.958002 1.515898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944633 2.5966621 2.1657687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7694691640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.687716151 A.U. after 8 cycles Convg = 0.2545D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013388 0.000026497 -0.000012237 2 6 0.000012665 -0.000033038 0.000006918 3 6 -0.000016904 0.000012274 -0.000000136 4 6 0.000012746 0.000001609 -0.000006380 5 6 -0.000013551 -0.000003293 -0.000001457 6 6 0.000017509 -0.000010029 0.000010092 7 1 0.000001688 -0.000008244 -0.000000960 8 1 0.000000181 0.000002883 -0.000001837 9 1 -0.000000902 0.000001343 0.000001444 10 1 -0.000003958 -0.000000268 -0.000000198 11 1 0.000007084 0.000001944 -0.000001759 12 1 0.000000672 -0.000000375 0.000002396 13 1 0.000001638 -0.000011227 0.000009654 14 1 -0.000002794 0.000020851 -0.000005774 15 1 0.000004688 0.000000737 -0.000000076 16 1 -0.000007374 -0.000001664 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033038 RMS 0.000009814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014253 RMS 0.000003872 Search for a local minimum. Step number 23 out of a maximum of 100 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 18 19 20 21 22 23 DE= -3.09D-07 DEPred=-3.01D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.18D-03 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00088 0.00261 0.01027 0.01374 0.01971 Eigenvalues --- 0.02087 0.03141 0.03551 0.03910 0.04161 Eigenvalues --- 0.04463 0.05213 0.05324 0.05536 0.07357 Eigenvalues --- 0.09498 0.09968 0.10356 0.10739 0.11333 Eigenvalues --- 0.12600 0.14870 0.15998 0.16430 0.18782 Eigenvalues --- 0.20827 0.28873 0.29435 0.30316 0.34815 Eigenvalues --- 0.35373 0.35442 0.35543 0.35939 0.36418 Eigenvalues --- 0.36521 0.36800 0.37057 0.37838 0.38102 Eigenvalues --- 0.59144 0.804071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.04286 -0.01864 -0.06004 0.02811 0.00771 Iteration 1 RMS(Cart)= 0.00008834 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48655 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R2 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R3 2.02570 -0.00001 -0.00001 -0.00001 -0.00002 2.02568 R4 5.96154 0.00000 0.00014 0.00036 0.00050 5.96204 R5 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48655 R6 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R7 5.96322 0.00000 0.00014 0.00035 0.00048 5.96371 R8 2.02570 -0.00001 -0.00001 -0.00001 -0.00002 2.02568 R9 2.86257 0.00000 0.00000 0.00001 0.00001 2.86258 R10 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R11 2.90888 0.00000 -0.00001 -0.00001 -0.00002 2.90886 R12 2.05537 0.00000 0.00000 0.00000 0.00000 2.05536 R13 2.05324 0.00000 0.00000 -0.00001 -0.00001 2.05322 R14 2.86255 0.00001 0.00000 0.00002 0.00002 2.86257 R15 2.05323 0.00000 0.00000 -0.00001 -0.00001 2.05322 R16 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R17 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 A1 2.11494 0.00000 -0.00005 -0.00001 -0.00006 2.11488 A2 2.13903 0.00000 0.00005 0.00004 0.00009 2.13912 A3 1.16045 0.00000 0.00002 -0.00007 -0.00005 1.16040 A4 2.02909 0.00000 0.00000 -0.00003 -0.00003 2.02906 A5 2.22406 0.00000 -0.00001 0.00004 0.00003 2.22409 A6 1.37704 0.00000 0.00000 0.00021 0.00021 1.37725 A7 2.11494 0.00000 -0.00005 0.00000 -0.00005 2.11489 A8 1.16065 0.00000 0.00002 -0.00006 -0.00004 1.16061 A9 2.13899 0.00001 0.00005 0.00004 0.00009 2.13907 A10 2.22478 0.00000 -0.00003 -0.00001 -0.00003 2.22475 A11 2.02912 0.00000 0.00000 -0.00003 -0.00003 2.02909 A12 1.37625 0.00001 0.00000 0.00021 0.00022 1.37647 A13 2.21845 0.00000 0.00004 0.00002 0.00006 2.21852 A14 2.07495 0.00000 -0.00003 -0.00001 -0.00005 2.07490 A15 1.98961 0.00000 -0.00001 -0.00001 -0.00002 1.98960 A16 2.03175 0.00000 0.00000 -0.00002 -0.00002 2.03173 A17 1.87321 0.00000 -0.00001 0.00003 0.00002 1.87323 A18 1.90541 0.00000 -0.00001 0.00004 0.00003 1.90544 A19 1.88477 0.00000 0.00002 -0.00003 0.00000 1.88477 A20 1.90948 0.00000 -0.00001 -0.00004 -0.00004 1.90944 A21 1.85043 0.00000 0.00001 0.00002 0.00003 1.85046 A22 2.03179 0.00000 0.00000 -0.00001 -0.00001 2.03178 A23 1.90941 0.00000 -0.00001 -0.00004 -0.00004 1.90937 A24 1.88481 0.00000 0.00002 -0.00004 -0.00002 1.88479 A25 1.90536 0.00000 -0.00001 0.00005 0.00004 1.90540 A26 1.87323 0.00000 -0.00001 0.00002 0.00001 1.87324 A27 1.85045 0.00000 0.00001 0.00002 0.00002 1.85047 A28 2.21846 0.00000 0.00004 0.00003 0.00008 2.21853 A29 2.07494 0.00000 -0.00003 -0.00002 -0.00006 2.07489 A30 1.98961 0.00000 -0.00001 -0.00001 -0.00002 1.98959 A31 1.75444 0.00000 -0.00002 -0.00019 -0.00021 1.75423 A32 1.75534 -0.00001 -0.00002 -0.00020 -0.00022 1.75512 D1 -3.11873 0.00000 0.00003 0.00006 0.00008 -3.11864 D2 0.00140 0.00000 0.00000 0.00011 0.00010 0.00150 D3 0.04092 -0.00001 0.00004 -0.00016 -0.00012 0.04080 D4 -3.12214 0.00000 0.00002 -0.00012 -0.00010 -3.12224 D5 1.05678 0.00000 0.00002 0.00004 0.00006 1.05684 D6 -2.10627 0.00000 -0.00001 0.00008 0.00008 -2.10620 D7 0.83495 0.00000 -0.00006 0.00014 0.00007 0.83503 D8 -2.28942 -0.00001 -0.00005 -0.00008 -0.00012 -2.28954 D9 -0.08280 0.00000 -0.00005 0.00007 0.00001 -0.08279 D10 -2.07724 0.00000 0.00012 -0.00012 0.00000 -2.07724 D11 2.24755 0.00000 0.00017 -0.00006 0.00012 2.24767 D12 0.24598 0.00000 0.00017 -0.00018 -0.00001 0.24598 D13 -3.11863 0.00000 0.00001 0.00004 0.00005 -3.11858 D14 0.00151 0.00000 -0.00001 0.00008 0.00006 0.00157 D15 1.05593 0.00000 0.00003 0.00008 0.00011 1.05604 D16 -2.10711 0.00000 0.00000 0.00011 0.00012 -2.10700 D17 0.04101 -0.00001 0.00005 -0.00015 -0.00010 0.04091 D18 -3.12204 -0.00001 0.00002 -0.00011 -0.00009 -3.12212 D19 -2.07775 0.00000 0.00013 -0.00010 0.00002 -2.07772 D20 2.24703 0.00000 0.00017 -0.00006 0.00011 2.24714 D21 0.24591 0.00000 0.00017 -0.00018 -0.00001 0.24590 D22 0.83448 0.00001 -0.00006 0.00016 0.00010 0.83458 D23 -2.28989 0.00000 -0.00003 -0.00002 -0.00005 -2.28994 D24 -0.08283 0.00000 -0.00005 0.00007 0.00001 -0.08282 D25 0.02847 0.00000 -0.00002 -0.00011 -0.00013 0.02834 D26 2.14164 0.00000 0.00000 -0.00014 -0.00014 2.14150 D27 -2.14328 0.00000 0.00000 -0.00008 -0.00008 -2.14335 D28 -3.09256 0.00000 0.00000 -0.00014 -0.00014 -3.09270 D29 -0.97939 0.00000 0.00003 -0.00017 -0.00014 -0.97953 D30 1.01888 0.00000 0.00002 -0.00011 -0.00009 1.01879 D31 -1.32257 0.00000 0.00003 0.00008 0.00011 -1.32246 D32 0.84700 0.00000 0.00001 0.00011 0.00012 0.84712 D33 2.85352 0.00000 0.00002 0.00009 0.00012 2.85363 D34 2.85360 0.00000 0.00002 0.00008 0.00010 2.85370 D35 -1.26002 0.00000 0.00000 0.00011 0.00011 -1.25991 D36 0.74650 0.00000 0.00002 0.00009 0.00011 0.74660 D37 0.84709 0.00000 0.00000 0.00009 0.00009 0.84719 D38 3.01667 0.00000 -0.00002 0.00012 0.00010 3.01677 D39 -1.26001 0.00000 0.00000 0.00010 0.00010 -1.25991 D40 0.02737 0.00000 -0.00001 -0.00006 -0.00007 0.02730 D41 -3.09365 0.00000 0.00002 -0.00010 -0.00008 -3.09374 D42 -2.14427 0.00001 0.00001 -0.00004 -0.00004 -2.14431 D43 1.01789 0.00000 0.00003 -0.00009 -0.00005 1.01784 D44 2.14063 0.00000 0.00001 -0.00010 -0.00009 2.14054 D45 -0.98039 0.00000 0.00004 -0.00015 -0.00011 -0.98050 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-8.391589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,13) 1.072 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1547 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0736 -DE/DX = 0.0 ! ! R7 R(2,13) 3.1556 -DE/DX = 0.0 ! ! R8 R(2,14) 1.072 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5148 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0771 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5393 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0865 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0865 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0877 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0771 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.1771 -DE/DX = 0.0 ! ! A2 A(6,1,13) 122.5573 -DE/DX = 0.0 ! ! A3 A(6,1,14) 66.4891 -DE/DX = 0.0 ! ! A4 A(7,1,13) 116.258 -DE/DX = 0.0 ! ! A5 A(7,1,14) 127.429 -DE/DX = 0.0 ! ! A6 A(13,1,14) 78.8988 -DE/DX = 0.0 ! ! A7 A(3,2,8) 121.1772 -DE/DX = 0.0 ! ! A8 A(3,2,13) 66.5006 -DE/DX = 0.0 ! ! A9 A(3,2,14) 122.5551 -DE/DX = 0.0 ! ! A10 A(8,2,13) 127.4707 -DE/DX = 0.0 ! ! A11 A(8,2,14) 116.2602 -DE/DX = 0.0 ! ! A12 A(13,2,14) 78.8534 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.108 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.8856 -DE/DX = 0.0 ! ! A15 A(4,3,9) 113.9963 -DE/DX = 0.0 ! ! A16 A(3,4,5) 116.4109 -DE/DX = 0.0 ! ! A17 A(3,4,10) 107.3271 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.1719 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.9895 -DE/DX = 0.0 ! ! A20 A(5,4,16) 109.4052 -DE/DX = 0.0 ! ! A21 A(10,4,16) 106.0218 -DE/DX = 0.0 ! ! A22 A(4,5,6) 116.4131 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.4012 -DE/DX = 0.0 ! ! A24 A(4,5,15) 107.9919 -DE/DX = 0.0 ! ! A25 A(6,5,11) 109.1694 -DE/DX = 0.0 ! ! A26 A(6,5,15) 107.3281 -DE/DX = 0.0 ! ! A27 A(11,5,15) 106.023 -DE/DX = 0.0 ! ! A28 A(1,6,5) 127.1082 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.8854 -DE/DX = 0.0 ! ! A30 A(5,6,12) 113.9963 -DE/DX = 0.0 ! ! A31 A(1,13,2) 100.5218 -DE/DX = 0.0 ! ! A32 A(1,14,2) 100.5733 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -178.69 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) 0.0802 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 2.3443 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) -178.8854 -DE/DX = 0.0 ! ! D5 D(14,1,6,5) 60.5491 -DE/DX = 0.0 ! ! D6 D(14,1,6,12) -120.6806 -DE/DX = 0.0 ! ! D7 D(6,1,13,2) 47.8394 -DE/DX = 0.0 ! ! D8 D(7,1,13,2) -131.1739 -DE/DX = 0.0 ! ! D9 D(14,1,13,2) -4.7442 -DE/DX = 0.0 ! ! D10 D(6,1,14,2) -119.017 -DE/DX = 0.0 ! ! D11 D(7,1,14,2) 128.7752 -DE/DX = 0.0 ! ! D12 D(13,1,14,2) 14.0939 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.6843 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 0.0864 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 60.5006 -DE/DX = 0.0 ! ! D16 D(13,2,3,9) -120.7287 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 2.3499 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -178.8794 -DE/DX = 0.0 ! ! D19 D(3,2,13,1) -119.046 -DE/DX = 0.0 ! ! D20 D(8,2,13,1) 128.7452 -DE/DX = 0.0 ! ! D21 D(14,2,13,1) 14.0897 -DE/DX = 0.0 ! ! D22 D(3,2,14,1) 47.8122 -DE/DX = 0.0 ! ! D23 D(8,2,14,1) -131.2012 -DE/DX = 0.0 ! ! D24 D(13,2,14,1) -4.7457 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.6311 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 122.7069 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -122.8007 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -177.1907 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -56.1149 -DE/DX = 0.0 ! ! D30 D(9,3,4,16) 58.3775 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -75.7775 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) 48.5298 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 163.4945 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) 163.4991 -DE/DX = 0.0 ! ! D35 D(10,4,5,11) -72.1937 -DE/DX = 0.0 ! ! D36 D(10,4,5,15) 42.7711 -DE/DX = 0.0 ! ! D37 D(16,4,5,6) 48.535 -DE/DX = 0.0 ! ! D38 D(16,4,5,11) 172.8422 -DE/DX = 0.0 ! ! D39 D(16,4,5,15) -72.1931 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.5682 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -177.2532 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -122.8577 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) 58.321 -DE/DX = 0.0 ! ! D44 D(15,5,6,1) 122.6493 -DE/DX = 0.0 ! ! D45 D(15,5,6,12) -56.1721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721784 1.868521 2.547819 2 6 0 -0.747447 5.084418 1.133722 3 6 0 0.132726 4.420736 0.415230 4 6 0 -0.012902 3.020146 -0.143140 5 6 0 -1.350535 2.309435 0.130926 6 6 0 -1.552552 1.770526 1.532131 7 1 0 -0.954005 1.430450 3.500022 8 1 0 -0.552269 6.086869 1.464658 9 1 0 1.063507 4.899280 0.160506 10 1 0 0.117924 3.085860 -1.220894 11 1 0 -2.171278 2.977110 -0.116308 12 1 0 -2.480405 1.240578 1.668102 13 1 0 0.208658 2.396893 2.483129 14 1 0 -1.684139 4.659298 1.435330 15 1 0 -1.430757 1.468553 -0.554259 16 1 0 0.804530 2.404002 0.221155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.513164 0.000000 3 C 3.433937 1.315830 0.000000 4 C 3.011647 2.535972 1.514806 0.000000 5 C 2.535963 3.011618 2.595859 1.539313 0.000000 6 C 1.315827 3.433483 3.333353 2.595882 1.514797 7 H 1.073556 4.358156 4.431561 4.084781 3.504377 8 H 4.358490 1.073556 2.084831 3.504386 4.084737 9 H 4.251122 2.064214 1.077146 2.186780 3.540590 10 H 4.048485 3.207384 2.111637 1.087653 2.141641 11 H 3.229177 2.833835 2.770383 2.158972 1.086524 12 H 2.064210 4.250154 4.302504 3.540625 2.186772 13 H 1.071953 3.155602 2.894462 2.708287 2.823401 14 H 3.154710 1.071954 2.097263 2.823370 2.708250 15 H 3.207102 4.048539 3.478472 2.141675 1.087656 16 H 2.833680 3.228938 2.134526 1.086526 2.159025 6 7 8 9 10 6 C 0.000000 7 H 2.084827 0.000000 8 H 4.431246 5.097680 0.000000 9 H 4.302816 5.220681 2.392052 0.000000 10 H 3.478468 5.116294 4.082573 2.467972 0.000000 11 H 2.134484 4.117251 3.845939 3.772957 2.544088 12 H 1.077146 2.392045 5.219735 5.312086 4.301473 13 H 2.097282 1.822051 3.902847 3.519558 3.768646 14 H 2.893387 3.901475 1.822073 3.038474 3.574725 15 H 2.111645 4.082393 5.116308 4.301411 2.336343 16 H 2.770521 3.845935 4.117125 2.509415 1.736625 11 12 13 14 15 11 H 0.000000 12 H 2.509028 0.000000 13 H 3.571809 3.038485 0.000000 14 H 2.339796 3.517935 3.130342 0.000000 15 H 1.736640 2.468323 3.574244 3.768756 0.000000 16 H 3.049225 3.773328 2.339154 3.571282 2.544177 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 1.660622 -0.995808 0.573319 2 6 0 -1.660270 -0.996335 -0.572979 3 6 0 -1.631821 -0.048677 0.339460 4 6 0 -0.574284 1.021990 0.512449 5 6 0 0.574130 1.021994 -0.512553 6 6 0 1.631608 -0.048743 -0.339712 7 1 0 2.472123 -1.697023 0.621126 8 1 0 -2.471901 -1.697383 -0.621037 9 1 0 -2.440929 0.016340 1.047528 10 1 0 -1.076065 1.985251 0.454721 11 1 0 0.162313 0.958037 -1.515973 12 1 0 2.440164 0.015672 -1.048465 13 1 0 0.879250 -1.124749 1.295757 14 1 0 -0.878279 -1.125906 -1.294635 15 1 0 1.075963 1.985232 -0.454826 16 1 0 -0.162538 0.958002 1.515898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944633 2.5966621 2.1657687 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97394 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59781 Alpha occ. eigenvalues -- -0.58973 -0.54559 -0.53763 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26775 0.29717 0.31371 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36163 0.36917 0.38835 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40767 0.51505 0.52366 Alpha virt. eigenvalues -- 0.58871 0.64706 0.85312 0.90948 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99230 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09171 1.09403 1.11297 1.11753 1.15048 Alpha virt. eigenvalues -- 1.19446 1.21595 1.33702 1.33742 1.36436 Alpha virt. eigenvalues -- 1.37468 1.38142 1.40894 1.42915 1.43970 Alpha virt. eigenvalues -- 1.44886 1.48464 1.51481 1.63184 1.65937 Alpha virt. eigenvalues -- 1.70903 1.78143 1.99485 2.04431 2.26749 Alpha virt. eigenvalues -- 2.65532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202888 -0.002605 -0.001531 -0.003162 -0.069831 0.548261 2 C -0.002605 5.202913 0.548264 -0.069829 -0.003163 -0.001538 3 C -0.001531 0.548264 5.255905 0.268270 -0.072132 0.003952 4 C -0.003162 -0.069829 0.268270 5.429622 0.257392 -0.072125 5 C -0.069831 -0.003163 -0.072132 0.257392 5.429640 0.268257 6 C 0.548261 -0.001538 0.003952 -0.072125 0.268257 5.255936 7 H 0.397003 0.000034 0.000007 0.000014 0.002537 -0.052351 8 H 0.000034 0.397001 -0.052352 0.002537 0.000014 0.000007 9 H 0.000024 -0.044967 0.403809 -0.042422 0.002273 -0.000068 10 H -0.000034 0.001059 -0.050671 0.390273 -0.041962 0.003273 11 H 0.000876 0.002154 -0.002276 -0.042175 0.382910 -0.048615 12 H -0.044966 0.000024 -0.000068 0.002273 -0.042421 0.403807 13 H 0.396645 0.001271 0.001306 -0.001319 -0.002901 -0.049639 14 H 0.001274 0.396638 -0.049640 -0.002900 -0.001323 0.001309 15 H 0.001055 -0.000034 0.003273 -0.041959 0.390266 -0.050670 16 H 0.002150 0.000872 -0.048611 0.382900 -0.042162 -0.002280 7 8 9 10 11 12 1 C 0.397003 0.000034 0.000024 -0.000034 0.000876 -0.044966 2 C 0.000034 0.397001 -0.044967 0.001059 0.002154 0.000024 3 C 0.000007 -0.052352 0.403809 -0.050671 -0.002276 -0.000068 4 C 0.000014 0.002537 -0.042422 0.390273 -0.042175 0.002273 5 C 0.002537 0.000014 0.002273 -0.041962 0.382910 -0.042421 6 C -0.052351 0.000007 -0.000068 0.003273 -0.048615 0.403807 7 H 0.468699 0.000000 0.000000 0.000000 -0.000053 -0.002726 8 H 0.000000 0.468703 -0.002726 -0.000058 -0.000044 0.000000 9 H 0.000000 -0.002726 0.465885 -0.000825 0.000023 0.000000 10 H 0.000000 -0.000058 -0.000825 0.506706 -0.001063 -0.000028 11 H -0.000053 -0.000044 0.000023 -0.001063 0.509659 -0.000361 12 H -0.002726 0.000000 0.000000 -0.000028 -0.000361 0.465877 13 H -0.021464 0.000010 0.000027 0.000093 0.000042 0.002265 14 H 0.000010 -0.021460 0.002265 0.000025 0.000034 0.000027 15 H -0.000058 0.000000 -0.000028 -0.003294 -0.028476 -0.000821 16 H -0.000044 -0.000053 -0.000357 -0.028481 0.003378 0.000023 13 14 15 16 1 C 0.396645 0.001274 0.001055 0.002150 2 C 0.001271 0.396638 -0.000034 0.000872 3 C 0.001306 -0.049640 0.003273 -0.048611 4 C -0.001319 -0.002900 -0.041959 0.382900 5 C -0.002901 -0.001323 0.390266 -0.042162 6 C -0.049639 0.001309 -0.050670 -0.002280 7 H -0.021464 0.000010 -0.000058 -0.000044 8 H 0.000010 -0.021460 0.000000 -0.000053 9 H 0.000027 0.002265 -0.000028 -0.000357 10 H 0.000093 0.000025 -0.003294 -0.028481 11 H 0.000042 0.000034 -0.028476 0.003378 12 H 0.002265 0.000027 -0.000821 0.000023 13 H 0.455061 0.000021 0.000025 0.000035 14 H 0.000021 0.455039 0.000094 0.000042 15 H 0.000025 0.000094 0.506689 -0.001061 16 H 0.000035 0.000042 -0.001061 0.509667 Mulliken atomic charges: 1 1 C -0.428081 2 C -0.428094 3 C -0.207504 4 C -0.457390 5 C -0.457394 6 C -0.207516 7 H 0.208390 8 H 0.208385 9 H 0.217089 10 H 0.224987 11 H 0.223986 12 H 0.217095 13 H 0.218522 14 H 0.218545 15 H 0.224999 16 H 0.223981 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001169 2 C -0.001163 3 C 0.009584 4 C -0.008421 5 C -0.008409 6 C 0.009579 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.4555 Z= -0.0001 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6942 YY= -38.4492 ZZ= -38.5002 XY= -0.0018 XZ= -2.1566 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1464 YY= 0.0987 ZZ= 0.0477 XY= -0.0018 XZ= -2.1566 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0095 YYY= 2.3590 ZZZ= 0.0018 XYY= 0.0001 XXY= -4.9976 XXZ= -0.0009 XZZ= 0.0053 YZZ= -0.5479 YYZ= -0.0022 XYZ= -3.3126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6431 YYYY= -243.2199 ZZZZ= -130.5585 XXXY= -0.0119 XXXZ= -19.6763 YYYX= 0.0001 YYYZ= 0.0045 ZZZX= -5.0586 ZZZY= -0.0020 XXYY= -117.4499 XXZZ= -111.0422 YYZZ= -63.4221 XXYZ= 0.0027 YYXZ= 4.3249 ZZXY= -0.0047 N-N= 2.237694691640D+02 E-N=-9.857967361123D+02 KE= 2.312700592773D+02 1|1|UNPC-CH-LAPTOP-03|FOpt|RHF|3-21G|C6H10|RW507|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.7217839076,1 .8685208277,2.5478194436|C,-0.7474469049,5.0844178644,1.1337219936|C,0 .1327260855,4.4207356225,0.4152299516|C,-0.0129018845,3.0201455409,-0. 1431399055|C,-1.350535072,2.3094351575,0.1309257447|C,-1.5525519547,1. 7705256705,1.5321310707|H,-0.9540050816,1.4304496355,3.5000219693|H,-0 .5522685845,6.0868689698,1.4646584998|H,1.063507396,4.899280416,0.1605 058337|H,0.1179238037,3.0858604998,-1.2208941515|H,-2.1712782682,2.977 1100491,-0.1163084306|H,-2.4804046706,1.2405784462,1.6681017819|H,0.20 86578082,2.3968926377,2.4831288614|H,-1.6841385325,4.6592979702,1.4353 300933|H,-1.4307567229,1.4685529722,-0.5542586817|H,0.8045301006,2.404 0016699,0.2211550956||Version=IA32W-G09RevA.02|State=1-A|HF=-231.68771 62|RMSD=2.545e-009|RMSF=9.814e-006|Dipole=0.0046602,-0.072121,-0.16397 75|Quadrupole=0.9906598,-0.8570791,-0.1335807,1.1372772,-0.4747963,0.4 406887|PG=C01 [X(C6H10)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 14:08:32 2010.