Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2015 ****************************************** %chk=H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 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 -3.37995 -0.75849 0.12223 H -3.03427 -1.73337 0.39613 H -3.01977 -0.51392 -0.85519 C -2.85594 0.27555 1.13602 H -3.20161 1.25043 0.86213 H -3.21612 0.03098 2.11344 C -1.31603 0.2585 1.13725 C -0.63586 0.5693 2.26744 H -0.78314 0.00125 0.24577 H 0.43408 0.55745 2.2683 H -1.16875 0.82654 3.15893 C -4.91985 -0.74144 0.121 C -5.60003 -1.05224 -1.00919 H -5.45275 -0.48419 1.01248 H -6.66996 -1.04038 -1.01005 H -5.06713 -1.30948 -1.90068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9998 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.379946 -0.758493 0.122232 2 1 0 -3.034275 -1.733374 0.396126 3 1 0 -3.019765 -0.513923 -0.855191 4 6 0 -2.855940 0.275553 1.136020 5 1 0 -3.201611 1.250434 0.862125 6 1 0 -3.216120 0.030983 2.113443 7 6 0 -1.316035 0.258496 1.137254 8 6 0 -0.635856 0.569297 2.267443 9 1 0 -0.783137 0.001252 0.245769 10 1 0 0.434078 0.557448 2.268299 11 1 0 -1.168754 0.826541 3.158927 12 6 0 -4.919851 -0.741436 0.120998 13 6 0 -5.600030 -1.052237 -1.009191 14 1 0 -5.452749 -0.484192 1.012483 15 1 0 -6.669964 -1.040385 -1.010049 16 1 0 -5.067132 -1.309482 -1.900676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 C 3.727598 3.815302 4.075197 2.509019 3.003658 9 H 2.708485 2.845902 2.545589 2.272510 2.790944 10 H 4.569911 4.558769 4.778395 3.490808 3.959266 11 H 4.077159 4.203142 4.619116 2.691159 3.096368 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 3.003658 2.640315 3.727598 3.815302 14 H 2.272510 2.790944 3.067328 2.708485 2.845902 15 H 3.490808 3.959267 3.691218 4.569911 4.558767 16 H 2.691159 3.096367 2.432624 4.077159 4.203143 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691219 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912915 13 C 4.075197 4.967682 6.165121 5.087949 7.052906 14 H 2.545589 4.204707 5.087949 4.756972 6.108750 15 H 4.778395 5.912914 7.052906 6.108749 7.985490 16 H 4.619116 5.075264 6.367042 4.967682 7.150461 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.367042 1.355200 0.000000 14 H 4.967682 1.070000 2.105120 0.000000 15 H 7.150461 2.105120 1.070000 2.425200 0.000000 16 H 6.734948 2.105120 1.070000 3.052261 1.853294 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 0.604112 0.413094 0.239379 2 1 0 0.453884 0.707971 1.256915 3 1 0 0.705598 1.284486 -0.373219 4 6 0 -0.604112 -0.413094 -0.239379 5 1 0 -0.453884 -0.707971 -1.256914 6 1 0 -0.705598 -1.284486 0.373219 7 6 0 -1.882488 0.439273 -0.135327 8 6 0 -3.077006 -0.156562 0.098497 9 1 0 -1.827576 1.501943 -0.247648 10 1 0 -3.965229 0.435667 0.170789 11 1 0 -3.131918 -1.219232 0.210817 12 6 0 1.882488 -0.439273 0.135328 13 6 0 3.077006 0.156562 -0.098496 14 1 0 1.827576 -1.501943 0.247648 15 1 0 3.965228 -0.435667 -0.170792 16 1 0 3.131918 1.219232 -0.210816 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753050 1.3077883 1.2564106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458801992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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. SCF Done: E(RHF) = -231.680294541 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.046820 -0.044334 2 H 0.382889 0.492632 -0.022753 -0.046820 0.003303 -0.001510 3 H 0.392744 -0.022753 0.490198 -0.044334 -0.001510 0.003005 4 C 0.235494 -0.046820 -0.044334 5.451121 0.382889 0.392744 5 H -0.046820 0.003303 -0.001510 0.382889 0.492632 -0.022753 6 H -0.044334 -0.001510 0.003005 0.392744 -0.022753 0.490198 7 C -0.079870 0.000297 -0.001007 0.277539 -0.045504 -0.045351 8 C 0.002974 0.000133 0.000064 -0.085311 -0.001327 -0.000133 9 H -0.002282 0.000477 0.001669 -0.032422 0.001060 0.001724 10 H -0.000074 -0.000003 0.000001 0.002666 -0.000059 0.000062 11 H 0.000020 0.000007 0.000001 -0.001583 0.000271 0.001584 12 C 0.277539 -0.045504 -0.045351 -0.079870 0.000297 -0.001007 13 C -0.085311 -0.001327 -0.000133 0.002974 0.000133 0.000064 14 H -0.032422 0.001060 0.001724 -0.002282 0.000477 0.001669 15 H 0.002666 -0.000059 0.000062 -0.000074 -0.000003 0.000001 16 H -0.001583 0.000271 0.001584 0.000020 0.000007 0.000001 7 8 9 10 11 12 1 C -0.079870 0.002974 -0.002282 -0.000074 0.000020 0.277539 2 H 0.000297 0.000133 0.000477 -0.000003 0.000007 -0.045504 3 H -0.001007 0.000064 0.001669 0.000001 0.000001 -0.045351 4 C 0.277539 -0.085311 -0.032422 0.002666 -0.001583 -0.079870 5 H -0.045504 -0.001327 0.001060 -0.000059 0.000271 0.000297 6 H -0.045351 -0.000133 0.001724 0.000062 0.001584 -0.001007 7 C 5.278820 0.540405 0.398196 -0.051049 -0.054113 0.004563 8 C 0.540405 5.213514 -0.038773 0.393662 0.400332 -0.000074 9 H 0.398196 -0.038773 0.446657 -0.001300 0.001977 0.000020 10 H -0.051049 0.393662 -0.001300 0.465117 -0.018968 0.000000 11 H -0.054113 0.400332 0.001977 -0.018968 0.463262 0.000000 12 C 0.004563 -0.000074 0.000020 0.000000 0.000000 5.278820 13 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 14 H 0.000020 0.000000 0.000001 0.000000 0.000000 0.398196 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 13 14 15 16 1 C -0.085311 -0.032422 0.002666 -0.001583 2 H -0.001327 0.001060 -0.000059 0.000271 3 H -0.000133 0.001724 0.000062 0.001584 4 C 0.002974 -0.002282 -0.000074 0.000020 5 H 0.000133 0.000477 -0.000003 0.000007 6 H 0.000064 0.001669 0.000001 0.000001 7 C -0.000074 0.000020 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 C -0.425466 9 H 0.222995 10 H 0.209944 11 H 0.207209 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008191 7 C 0.000122 8 C -0.008312 12 C 0.000122 13 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3570 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9089 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458801992D+02 E-N=-9.599511008210D+02 KE= 2.311246842312D+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 -0.029231409 0.013660254 0.018684750 2 1 0.004826066 -0.009573636 0.002534275 3 1 0.002591450 -0.000253324 -0.009111535 4 6 0.029231409 -0.013660353 -0.018684732 5 1 -0.004826045 0.009573638 -0.002534272 6 1 -0.002591455 0.000253326 0.009111540 7 6 0.007622324 0.017814171 0.058056158 8 6 -0.019654147 -0.014234144 -0.048765481 9 1 -0.001984160 -0.000160285 -0.004574295 10 1 0.002164316 0.001819033 0.005106453 11 1 0.003090127 0.000605306 0.004203541 12 6 -0.007622338 -0.017814218 -0.058056156 13 6 0.019654155 0.014234378 0.048765417 14 1 0.001984158 0.000160358 0.004574280 15 1 -0.002164321 -0.001819206 -0.005106404 16 1 -0.003090129 -0.000605299 -0.004203540 ------------------------------------------------------------------- Cartesian Forces: Max 0.058056158 RMS 0.018709221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840190 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786252D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012020 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R9 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A14 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A17 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D8 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D11 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D12 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D13 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D14 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D15 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D16 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D17 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D18 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D19 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D20 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D21 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D22 -3.14159 0.00041 0.00000 0.01074 0.01077 -3.13082 D23 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D24 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D25 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D29 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.098597 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.397479 -0.766792 0.130727 2 1 0 -3.050403 -1.750294 0.429592 3 1 0 -3.018780 -0.556653 -0.861333 4 6 0 -2.838406 0.283852 1.127525 5 1 0 -3.185483 1.267354 0.828659 6 1 0 -3.217106 0.073714 2.119584 7 6 0 -1.315035 0.285116 1.185543 8 6 0 -0.623686 0.565127 2.267704 9 1 0 -0.796220 0.044902 0.276475 10 1 0 0.449220 0.563462 2.260308 11 1 0 -1.116579 0.801118 3.190978 12 6 0 -4.920851 -0.768055 0.072708 13 6 0 -5.612200 -1.048066 -1.009453 14 1 0 -5.439665 -0.527842 0.981776 15 1 0 -6.685106 -1.046401 -1.002056 16 1 0 -5.119307 -1.284058 -1.932726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166688 0.000000 5 H 2.160972 3.046917 2.492161 1.084924 0.000000 6 H 2.166689 2.492161 3.053288 1.082476 1.758484 7 C 2.560414 2.779542 2.793031 1.524476 2.142600 8 C 3.746279 3.824759 4.097040 2.506813 3.021056 9 H 2.728853 2.885743 2.568316 2.225288 2.740050 10 H 4.593668 4.577373 4.798575 3.488534 3.969402 11 H 4.126256 4.227840 4.677941 2.736803 3.174632 12 C 1.524476 2.142600 2.129553 2.560414 2.779542 13 C 2.506813 3.021056 2.643720 3.746279 3.824759 14 H 2.225288 2.740050 3.042790 2.728853 2.885743 15 H 3.488534 3.969402 3.701568 4.593668 4.577373 16 H 2.736804 3.174632 2.467634 4.126256 4.227840 6 7 8 9 10 6 H 0.000000 7 C 2.129553 0.000000 8 C 2.643720 1.314322 0.000000 9 H 3.042790 1.073907 2.065283 0.000000 10 H 3.701568 2.084512 1.072933 2.399087 0.000000 11 H 2.467634 2.080243 1.072879 3.028006 1.836941 12 C 2.793031 3.917841 5.006097 4.208919 5.949470 13 C 4.097040 5.006097 6.182833 5.103122 7.073130 14 H 2.568316 4.208919 5.103121 4.731497 6.124097 15 H 4.798575 5.949470 7.073130 6.124097 8.008326 16 H 4.677942 5.163177 6.424462 5.033467 7.211336 11 12 13 14 15 11 H 0.000000 12 C 5.163177 0.000000 13 C 6.424462 1.314322 0.000000 14 H 5.033466 1.073907 2.065283 0.000000 15 H 7.211335 2.084512 1.072933 2.399087 0.000000 16 H 6.828041 2.080243 1.072879 3.028006 1.836941 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 0.618239 0.396741 0.250762 2 1 0 0.458293 0.672841 1.287703 3 1 0 0.723619 1.302451 -0.332624 4 6 0 -0.618239 -0.396741 -0.250762 5 1 0 -0.458293 -0.672841 -1.287703 6 1 0 -0.723619 -1.302451 0.332624 7 6 0 -1.912591 0.400635 -0.137312 8 6 0 -3.086559 -0.139233 0.103073 9 1 0 -1.838847 1.463815 -0.269546 10 1 0 -3.974190 0.460309 0.165084 11 1 0 -3.187526 -1.197661 0.246618 12 6 0 1.912591 -0.400635 0.137312 13 6 0 3.086559 0.139233 -0.103073 14 1 0 1.838847 -1.463815 0.269546 15 1 0 3.974190 -0.460310 -0.165084 16 1 0 3.187526 1.197661 -0.246617 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162843 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487307336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 -0.000244 0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.005081878 0.003190541 0.003851340 2 1 0.001029856 -0.000568748 0.000058435 3 1 0.002656818 -0.001589433 -0.000969489 4 6 0.005081882 -0.003190511 -0.003851340 5 1 -0.001029880 0.000568748 -0.000058439 6 1 -0.002656812 0.001589432 0.000969484 7 6 -0.006335670 -0.001160858 -0.000909092 8 6 -0.000055410 -0.001373436 -0.001011491 9 1 -0.000536821 0.000656203 -0.002843310 10 1 0.000027430 0.000868668 0.002000816 11 1 0.002062531 0.000449890 0.002530358 12 6 0.006335674 0.001160812 0.000909108 13 6 0.000055418 0.001373372 0.001011504 14 1 0.000536823 -0.000656175 0.002843304 15 1 -0.000027429 -0.000868650 -0.002000818 16 1 -0.002062530 -0.000449854 -0.002530368 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335674 RMS 0.002348743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843769 RMS 0.001850573 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125081D-03 EMin= 2.34634035D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693782 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R9 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R10 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R11 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A12 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A13 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A14 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A17 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D3 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D4 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D7 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D8 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D11 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D12 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D13 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D14 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D15 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D16 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D17 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D18 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D19 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D20 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D21 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D22 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D23 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D24 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D25 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.230930 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.385807 -0.802068 0.169963 2 1 0 -3.041162 -1.760111 0.551795 3 1 0 -2.973155 -0.677810 -0.826535 4 6 0 -2.850079 0.319129 1.088288 5 1 0 -3.194723 1.277171 0.706456 6 1 0 -3.262731 0.194870 2.084786 7 6 0 -1.337956 0.321764 1.163770 8 6 0 -0.642445 0.524155 2.261246 9 1 0 -0.825572 0.160952 0.230040 10 1 0 0.430575 0.541971 2.254688 11 1 0 -1.115773 0.682251 3.213460 12 6 0 -4.897929 -0.804704 0.094482 13 6 0 -5.593440 -1.007094 -1.002995 14 1 0 -5.410313 -0.643891 1.028211 15 1 0 -6.666461 -1.024910 -0.996437 16 1 0 -5.120113 -1.165190 -1.955209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.155824 3.045091 2.494214 1.087391 0.000000 6 H 2.162310 2.494214 3.053067 1.085693 1.753794 7 C 2.538571 2.758555 2.763030 1.514008 2.137644 8 C 3.695723 3.727457 4.051089 2.508289 3.081968 9 H 2.736022 2.950059 2.536136 2.204595 2.661915 10 H 4.551625 4.500265 4.750493 3.488960 4.010029 11 H 4.076657 4.093497 4.649860 2.766953 3.310745 12 C 1.514008 2.137644 2.137552 2.538571 2.758555 13 C 2.508289 3.081968 2.646783 3.695723 3.727457 14 H 2.204595 2.661916 3.062838 2.736022 2.950059 15 H 3.488960 4.010029 3.713469 4.551625 4.500265 16 H 2.766953 3.310745 2.474040 4.076657 4.093497 6 7 8 9 10 6 H 0.000000 7 C 2.137552 0.000000 8 C 2.646783 1.314973 0.000000 9 H 3.062838 1.077149 2.071534 0.000000 10 H 3.713469 2.089569 1.073188 2.412941 0.000000 11 H 2.474040 2.092976 1.075055 3.042493 1.824860 12 C 2.763030 3.884033 4.956801 4.187477 5.905335 13 C 4.051089 4.956801 6.124733 5.061351 7.021458 14 H 2.536135 4.187476 5.061351 4.722785 6.084940 15 H 4.750492 5.905335 7.021458 6.084940 7.961963 16 H 4.649859 5.122867 6.378236 4.997704 7.172710 11 12 13 14 15 11 H 0.000000 12 C 5.122867 0.000000 13 C 6.378236 1.314973 0.000000 14 H 4.997704 1.077149 2.071534 0.000000 15 H 7.172710 2.089569 1.073188 2.412941 0.000000 16 H 6.794330 2.092976 1.075055 3.042493 1.824860 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 0.598169 0.369612 0.320051 2 1 0 0.391499 0.517551 1.377322 3 1 0 0.699684 1.349983 -0.135250 4 6 0 -0.598169 -0.369612 -0.320051 5 1 0 -0.391499 -0.517551 -1.377322 6 1 0 -0.699684 -1.349983 0.135250 7 6 0 -1.893882 0.397624 -0.162899 8 6 0 -3.056347 -0.145196 0.125498 9 1 0 -1.827063 1.460702 -0.323060 10 1 0 -3.951279 0.442459 0.199599 11 1 0 -3.163817 -1.200779 0.298532 12 6 0 1.893882 -0.397624 0.162899 13 6 0 3.056347 0.145196 -0.125499 14 1 0 1.827063 -1.460702 0.323060 15 1 0 3.951279 -0.442459 -0.199600 16 1 0 3.163817 1.200779 -0.298532 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869104 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260055494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 0.000945 -0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. 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. SCF Done: E(RHF) = -231.690495143 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000920725 -0.000277516 -0.001023685 2 1 -0.000160760 0.000588597 0.000373333 3 1 0.000015609 -0.001115478 0.000321755 4 6 0.000920723 0.000277501 0.001023690 5 1 0.000160767 -0.000588598 -0.000373333 6 1 -0.000015610 0.001115477 -0.000321754 7 6 -0.002149101 0.000662227 -0.001559338 8 6 0.000749661 -0.000832445 0.001429266 9 1 0.000007250 0.001035414 -0.000031696 10 1 0.000148161 -0.000358322 0.000169414 11 1 0.000125861 0.000086986 -0.000294827 12 6 0.002149100 -0.000662184 0.001559329 13 6 -0.000749665 0.000832494 -0.001429276 14 1 -0.000007251 -0.001035442 0.000031700 15 1 -0.000148161 0.000358303 -0.000169411 16 1 -0.000125861 -0.000087015 0.000294833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149101 RMS 0.000816023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459758 RMS 0.000504084 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38466033D-03 EMin= 1.23155129D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845468 RMS(Int)= 0.03608749 Iteration 2 RMS(Cart)= 0.04752537 RMS(Int)= 0.00079846 Iteration 3 RMS(Cart)= 0.00110399 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01193 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R9 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R10 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R11 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A12 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A13 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A14 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A17 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D3 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D4 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D7 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D8 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D11 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D12 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D13 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D14 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D15 -0.73204 -0.00051 -0.14140 -0.12536 -0.26676 -0.99880 D16 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D17 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D18 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D19 -1.37487 0.00055 0.14495 0.12546 0.27042 -1.10445 D20 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D21 2.85337 0.00066 0.14838 0.12746 0.27583 3.12920 D22 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D23 0.02779 -0.00026 0.01233 -0.02983 -0.01750 0.01029 D24 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D25 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D26 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.418717 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.367998 -0.863611 0.245388 2 1 0 -3.023761 -1.755410 0.764793 3 1 0 -2.923654 -0.881179 -0.745994 4 6 0 -2.867887 0.380672 1.012863 5 1 0 -3.212124 1.272471 0.493458 6 1 0 -3.312232 0.398240 2.004246 7 6 0 -1.366020 0.409657 1.115785 8 6 0 -0.679518 0.456762 2.238023 9 1 0 -0.845016 0.382528 0.171940 10 1 0 0.393926 0.477034 2.249002 11 1 0 -1.153943 0.469662 3.203075 12 6 0 -4.869865 -0.892596 0.142466 13 6 0 -5.556368 -0.939702 -0.979771 14 1 0 -5.390869 -0.865467 1.086311 15 1 0 -6.629811 -0.959975 -0.990751 16 1 0 -5.081942 -0.952602 -1.944824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748365 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.156080 3.045845 2.501533 1.087928 0.000000 6 H 2.165400 2.501533 3.058059 1.086549 1.748365 7 C 2.527196 2.749331 2.749309 1.505669 2.130690 8 C 3.597486 3.543951 3.966181 2.509137 3.181664 9 H 2.814906 3.109531 2.600056 2.190699 2.549230 10 H 4.468095 4.343647 4.671304 3.489520 4.088796 11 H 3.927794 3.793730 4.533409 2.782544 3.496089 12 C 1.505669 2.130690 2.139447 2.527196 2.749331 13 C 2.509137 3.181663 2.643721 3.597486 3.543952 14 H 2.190699 2.549230 3.073230 2.814906 3.109531 15 H 3.489520 4.088796 3.715067 4.468095 4.343648 16 H 2.782544 3.496088 2.469919 3.927795 3.793730 6 7 8 9 10 6 H 0.000000 7 C 2.139447 0.000000 8 C 2.643721 1.316405 0.000000 9 H 3.073230 1.078436 2.074029 0.000000 10 H 3.715067 2.094309 1.073691 2.420350 0.000000 11 H 2.469919 2.098894 1.075441 3.048083 1.818299 12 C 2.749309 3.862660 4.875566 4.222111 5.832742 13 C 3.966181 4.875566 6.007327 5.027083 6.916510 14 H 2.600056 4.222111 5.027083 4.801911 6.051282 15 H 4.671304 5.832742 6.916511 6.051282 7.867266 16 H 4.533409 5.003114 6.234088 4.920854 7.043945 11 12 13 14 15 11 H 0.000000 12 C 5.003114 0.000000 13 C 6.234088 1.316405 0.000000 14 H 4.920854 1.078436 2.074029 0.000000 15 H 7.043945 2.094309 1.073691 2.420350 0.000000 16 H 6.629696 2.098894 1.075441 3.048083 1.818299 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 0.561943 0.265321 0.458985 2 1 0 0.272919 0.100970 1.494862 3 1 0 0.664555 1.338505 0.323576 4 6 0 -0.561943 -0.265321 -0.458985 5 1 0 -0.272919 -0.100971 -1.494862 6 1 0 -0.664555 -1.338505 -0.323576 7 6 0 -1.875335 0.420370 -0.190904 8 6 0 -2.994273 -0.182665 0.151510 9 1 0 -1.856757 1.493881 -0.292165 10 1 0 -3.903240 0.360600 0.328862 11 1 0 -3.057961 -1.248530 0.279760 12 6 0 1.875335 -0.420370 0.190904 13 6 0 2.994273 0.182665 -0.151509 14 1 0 1.856757 -1.493881 0.292165 15 1 0 3.903241 -0.360600 -0.328861 16 1 0 3.057961 1.248530 -0.279759 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481255 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512943597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085716 0.001581 -0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. 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. SCF Done: E(RHF) = -231.692174741 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.002520339 -0.003873367 -0.002844600 2 1 -0.000140143 0.001352424 0.000520061 3 1 -0.001031872 0.000369192 0.000503696 4 6 -0.002520335 0.003873402 0.002844597 5 1 0.000140138 -0.001352425 -0.000520058 6 1 0.001031871 -0.000369190 -0.000503696 7 6 0.002388515 -0.000356787 -0.000752571 8 6 0.000334608 -0.001229080 0.001275988 9 1 0.000271098 0.000861480 0.001093585 10 1 -0.000093962 -0.000111921 -0.001105151 11 1 -0.001113111 0.000658139 -0.001152397 12 6 -0.002388515 0.000356712 0.000752572 13 6 -0.000334607 0.001229013 -0.001275984 14 1 -0.000271098 -0.000861444 -0.001093586 15 1 0.000093962 0.000111959 0.001105150 16 1 0.001113111 -0.000658105 0.001152396 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873402 RMS 0.001427769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317662 RMS 0.000813549 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533963D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699699 RMS(Int)= 0.00211508 Iteration 2 RMS(Cart)= 0.00283417 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R9 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R10 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R11 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A12 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A13 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A14 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A17 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D3 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D4 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D7 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D8 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D11 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D12 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D13 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D14 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D15 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D16 -2.13632 0.00012 0.08771 0.05606 0.14375 -1.99257 D17 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D18 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D19 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D20 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D21 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D22 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D23 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D24 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D25 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.222816 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359618 -0.891404 0.284472 2 1 0 -3.014048 -1.738996 0.870088 3 1 0 -2.906939 -0.969571 -0.699070 4 6 0 -2.876267 0.408464 0.973779 5 1 0 -3.221838 1.256056 0.388163 6 1 0 -3.328946 0.486631 1.957321 7 6 0 -1.374060 0.444634 1.089294 8 6 0 -0.701273 0.413145 2.219536 9 1 0 -0.841878 0.500437 0.153854 10 1 0 0.371534 0.445095 2.242723 11 1 0 -1.192568 0.370466 3.174704 12 6 0 -4.861826 -0.927574 0.168958 13 6 0 -5.534613 -0.896084 -0.961284 14 1 0 -5.394007 -0.983376 1.104398 15 1 0 -6.607419 -0.928033 -0.984472 16 1 0 -5.043318 -0.853405 -1.916453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.154372 3.040684 2.496928 1.086635 0.000000 6 H 2.167567 2.496928 3.058599 1.085533 1.750926 7 C 2.524912 2.739681 2.747351 1.507077 2.136416 8 C 3.537389 3.435353 3.910899 2.506498 3.227642 9 H 2.879808 3.200995 2.674487 2.195330 2.508001 10 H 4.420687 4.256353 4.626425 3.487087 4.124242 11 H 3.826469 3.616473 4.443073 2.771346 3.559075 12 C 1.507077 2.136416 2.139350 2.524912 2.739681 13 C 2.506498 3.227642 2.641747 3.537389 3.435352 14 H 2.195330 2.508001 3.072164 2.879808 3.200994 15 H 3.487087 4.124242 3.711702 4.420686 4.256352 16 H 2.771346 3.559076 2.461632 3.826469 3.616472 6 7 8 9 10 6 H 0.000000 7 C 2.139350 0.000000 8 C 2.641747 1.315706 0.000000 9 H 3.072164 1.077673 2.072301 0.000000 10 H 3.711702 2.092247 1.073532 2.416362 0.000000 11 H 2.461632 2.094607 1.074960 3.043914 1.822243 12 C 2.747351 3.859338 4.828313 4.266078 5.794202 13 C 3.910898 4.828312 5.932359 5.021510 6.851788 14 H 2.674486 4.266077 5.021510 4.881302 6.047956 15 H 4.626425 5.794202 6.851788 6.047956 7.810637 16 H 4.443072 4.917609 6.128940 4.875567 6.950214 11 12 13 14 15 11 H 0.000000 12 C 4.917609 0.000000 13 C 6.128941 1.315706 0.000000 14 H 4.875567 1.077673 2.072301 0.000000 15 H 6.950213 2.092247 1.073532 2.416363 0.000000 16 H 6.499694 2.094607 1.074960 3.043914 1.822243 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 0.541624 0.153555 0.531670 2 1 0 0.208071 -0.244947 1.485984 3 1 0 0.642733 1.228346 0.645614 4 6 0 -0.541624 -0.153554 -0.531669 5 1 0 -0.208071 0.244947 -1.485984 6 1 0 -0.642733 -1.228346 -0.645614 7 6 0 -1.868335 0.456010 -0.158110 8 6 0 -2.954307 -0.222505 0.144154 9 1 0 -1.893088 1.533349 -0.147774 10 1 0 -3.875692 0.265333 0.400152 11 1 0 -2.976736 -1.297180 0.133695 12 6 0 1.868335 -0.456010 0.158111 13 6 0 2.954307 0.222505 -0.144154 14 1 0 1.893088 -1.533349 0.147773 15 1 0 3.875692 -0.265333 -0.400154 16 1 0 2.976736 1.297180 -0.133696 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220151 1.3653891 1.3484933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938110123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086928 0.000968 -0.002056 Ang= -9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. 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. SCF Done: E(RHF) = -231.692458172 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945514 -0.001835663 -0.001223945 2 1 -0.000344324 0.000581567 -0.000151914 3 1 -0.000478286 0.000404254 0.000204776 4 6 -0.000945531 0.001835575 0.001223949 5 1 0.000344351 -0.000581563 0.000151915 6 1 0.000478284 -0.000404256 -0.000204773 7 6 0.001001499 0.001624385 -0.001057492 8 6 0.000386191 0.000842964 0.001162919 9 1 0.000026702 -0.000701764 0.000487426 10 1 -0.000030126 -0.000650905 -0.000408306 11 1 -0.000427763 -0.000344850 -0.000427374 12 6 -0.001001505 -0.001624205 0.001057489 13 6 -0.000386199 -0.000842826 -0.001162916 14 1 -0.000026699 0.000701678 -0.000487429 15 1 0.000030128 0.000650835 0.000408303 16 1 0.000427764 0.000344776 0.000427373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835663 RMS 0.000802435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032710 RMS 0.000475292 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03234 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48893488D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86284 0.14357 -0.00641 Iteration 1 RMS(Cart)= 0.00877882 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R9 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R10 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R11 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A12 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A13 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A14 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A17 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A19 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D3 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D4 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D7 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D8 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D11 0.94801 0.00027 0.01972 -0.00254 0.01720 0.96521 D12 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D13 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D14 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D15 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D16 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D17 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D18 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D19 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D20 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D21 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D22 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D23 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D24 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D25 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.030416 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.356272 -0.894626 0.284808 2 1 0 -3.003346 -1.737707 0.870621 3 1 0 -2.907724 -0.967229 -0.700330 4 6 0 -2.879613 0.411687 0.973444 5 1 0 -3.232539 1.254768 0.387631 6 1 0 -3.328161 0.484290 1.958581 7 6 0 -1.375292 0.456561 1.085687 8 6 0 -0.704875 0.418317 2.217690 9 1 0 -0.841371 0.496715 0.151128 10 1 0 0.368170 0.428999 2.241225 11 1 0 -1.201425 0.371370 3.169732 12 6 0 -4.860593 -0.939500 0.172564 13 6 0 -5.531011 -0.901257 -0.959439 14 1 0 -5.394514 -0.979655 1.107123 15 1 0 -6.604055 -0.911940 -0.982974 16 1 0 -5.034460 -0.854310 -1.911481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752331 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.155407 3.039855 2.495282 1.085596 0.000000 6 H 2.168805 2.495282 3.058346 1.084879 1.752331 7 C 2.528122 2.740735 2.750524 1.509170 2.138641 8 C 3.534086 3.427245 3.909875 2.505530 3.230767 9 H 2.877226 3.191308 2.671690 2.199514 2.519576 10 H 4.410332 4.235599 4.618840 3.486497 4.133136 11 H 3.816923 3.602922 4.436292 2.764349 3.556108 12 C 1.509170 2.138641 2.139255 2.528122 2.740735 13 C 2.505530 3.230767 2.636877 3.534086 3.427245 14 H 2.199514 2.519576 3.074275 2.877226 3.191309 15 H 3.486497 4.133136 3.707534 4.410332 4.235599 16 H 2.764349 3.556108 2.450029 3.816923 3.602922 6 7 8 9 10 6 H 0.000000 7 C 2.139255 0.000000 8 C 2.636877 1.316189 0.000000 9 H 3.074275 1.077072 2.072548 0.000000 10 H 3.707534 2.091815 1.073356 2.415798 0.000000 11 H 2.450029 2.093020 1.074779 3.042585 1.824576 12 C 2.750524 3.863950 4.826614 4.268175 5.787237 13 C 3.909875 4.826614 5.926805 5.018008 6.842088 14 H 2.671690 4.268176 5.018008 4.881056 6.039787 15 H 4.618840 5.787238 6.842088 6.039787 7.797789 16 H 4.436292 4.908249 6.116776 4.864321 6.933993 11 12 13 14 15 11 H 0.000000 12 C 4.908249 0.000000 13 C 6.116776 1.316189 0.000000 14 H 4.864321 1.077072 2.072548 0.000000 15 H 6.933994 2.091815 1.073356 2.415798 0.000000 16 H 6.481757 2.093020 1.074779 3.042585 1.824576 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 0.540491 0.154144 0.534863 2 1 0 0.201469 -0.242372 1.486891 3 1 0 0.643983 1.228587 0.643607 4 6 0 -0.540491 -0.154144 -0.534863 5 1 0 -0.201469 0.242372 -1.486891 6 1 0 -0.643983 -1.228587 -0.643608 7 6 0 -1.869413 0.458581 -0.165906 8 6 0 -2.951443 -0.223958 0.143457 9 1 0 -1.892253 1.535059 -0.138383 10 1 0 -3.867097 0.261665 0.422459 11 1 0 -2.966315 -1.298592 0.133900 12 6 0 1.869413 -0.458581 0.165906 13 6 0 2.951443 0.223958 -0.143457 14 1 0 1.892253 -1.535059 0.138383 15 1 0 3.867097 -0.261665 -0.422458 16 1 0 2.966315 1.298592 -0.133899 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947182 1.3670197 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578635371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000040 -0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. 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. SCF Done: E(RHF) = -231.692520658 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000010882 -0.001094943 -0.000174104 2 1 0.000066929 0.000010829 -0.000047610 3 1 -0.000171734 0.000035573 0.000008436 4 6 -0.000010870 0.001094995 0.000174101 5 1 -0.000066943 -0.000010829 0.000047609 6 1 0.000171735 -0.000035572 -0.000008437 7 6 -0.000052724 -0.000962038 0.000023912 8 6 -0.000029197 -0.000347355 0.000037865 9 1 -0.000094683 0.000289899 0.000085671 10 1 0.000023879 0.000311610 0.000010201 11 1 -0.000021361 0.000205080 -0.000105230 12 6 0.000052723 0.000961932 -0.000023907 13 6 0.000029202 0.000347300 -0.000037865 14 1 0.000094682 -0.000289857 -0.000085672 15 1 -0.000023879 -0.000311573 -0.000010200 16 1 0.000021359 -0.000205052 0.000105231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094995 RMS 0.000327264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552752 RMS 0.000150745 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94919537D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75798 0.28972 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253633 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R9 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R10 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R11 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A12 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A13 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A14 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A17 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D3 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D4 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D7 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D8 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D11 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D12 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D13 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D14 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D15 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D16 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D17 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D18 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D19 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D20 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D21 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D22 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D23 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D24 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D25 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031771 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359138 -0.890809 0.278548 2 1 0 -3.007149 -1.741445 0.853808 3 1 0 -2.914708 -0.953919 -0.708958 4 6 0 -2.876748 0.407869 0.979703 5 1 0 -3.228736 1.258506 0.404443 6 1 0 -3.321177 0.470980 1.967210 7 6 0 -1.372020 0.447059 1.089245 8 6 0 -0.700569 0.422436 2.221090 9 1 0 -0.839375 0.481681 0.153954 10 1 0 0.372454 0.438380 2.243854 11 1 0 -1.196844 0.387857 3.173659 12 6 0 -4.863866 -0.929998 0.169006 13 6 0 -5.535317 -0.905376 -0.962839 14 1 0 -5.396511 -0.964620 1.104297 15 1 0 -6.608339 -0.921320 -0.985603 16 1 0 -5.039042 -0.870796 -1.915408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.156944 3.041502 2.496617 1.085543 0.000000 6 H 2.169674 2.496617 3.058991 1.084744 1.752422 7 C 2.528983 2.742011 2.752483 1.509219 2.138877 8 C 3.544866 3.445599 3.921983 2.505396 3.223484 9 H 2.872013 3.182975 2.666941 2.199590 2.524926 10 H 4.421984 4.255065 4.632821 3.486591 4.126089 11 H 3.833037 3.632195 4.452656 2.763317 3.543328 12 C 1.509219 2.138877 2.137898 2.528983 2.742011 13 C 2.505396 3.223484 2.633325 3.544866 3.445599 14 H 2.199590 2.524926 3.073655 2.872013 3.182975 15 H 3.486591 4.126089 3.704120 4.421985 4.255065 16 H 2.763317 3.543328 2.444427 3.833037 3.632195 6 7 8 9 10 6 H 0.000000 7 C 2.137898 0.000000 8 C 2.633325 1.316254 0.000000 9 H 3.073655 1.076884 2.072638 0.000000 10 H 3.704120 2.091981 1.073382 2.416213 0.000000 11 H 2.444427 2.092600 1.074650 3.042237 1.824770 12 C 2.752483 3.864727 4.834580 4.264926 5.796248 13 C 3.921983 4.834580 5.939299 5.022253 6.854948 14 H 2.666941 4.264926 5.022253 4.874672 6.045490 15 H 4.632821 5.796248 6.854948 6.045490 7.810867 16 H 4.452656 4.920542 6.132326 4.873260 6.949654 11 12 13 14 15 11 H 0.000000 12 C 4.920542 0.000000 13 C 6.132326 1.316254 0.000000 14 H 4.873259 1.076884 2.072638 0.000000 15 H 6.949654 2.091981 1.073382 2.416213 0.000000 16 H 6.499639 2.092600 1.074650 3.042237 1.824770 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 0.544782 0.175225 0.524623 2 1 0 0.212950 -0.181114 1.494836 3 1 0 0.651189 1.252883 0.587872 4 6 0 -0.544782 -0.175225 -0.524623 5 1 0 -0.212950 0.181114 -1.494836 6 1 0 -0.651189 -1.252883 -0.587872 7 6 0 -1.870761 0.452826 -0.170966 8 6 0 -2.958021 -0.217310 0.147325 9 1 0 -1.889698 1.529540 -0.173656 10 1 0 -3.874369 0.278775 0.404924 11 1 0 -2.977737 -1.291691 0.161055 12 6 0 1.870761 -0.452826 0.170966 13 6 0 2.958021 0.217310 -0.147325 14 1 0 1.889698 -1.529540 0.173656 15 1 0 3.874369 -0.278775 -0.404923 16 1 0 2.977737 1.291691 -0.161055 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364492 1.3627371 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628351124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 -0.000239 0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 -0.000231947 -0.000029413 -0.000085006 2 1 0.000021892 0.000035972 0.000080821 3 1 0.000036982 0.000019697 -0.000006187 4 6 0.000231947 0.000029411 0.000085007 5 1 -0.000021891 -0.000035972 -0.000080820 6 1 -0.000036982 -0.000019697 0.000006187 7 6 -0.000095175 -0.000007986 0.000179497 8 6 -0.000052552 -0.000054321 -0.000141485 9 1 -0.000012271 0.000013631 -0.000041223 10 1 -0.000005117 0.000021198 0.000008675 11 1 0.000012788 0.000006146 0.000001816 12 6 0.000095176 0.000007991 -0.000179497 13 6 0.000052551 0.000054306 0.000141484 14 1 0.000012271 -0.000013629 0.000041223 15 1 0.000005116 -0.000021195 -0.000008676 16 1 -0.000012788 -0.000006139 -0.000001816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231947 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151901 RMS 0.000044176 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18211224D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06680 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325341 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R9 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A12 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A13 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A14 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A17 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D3 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D4 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D7 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D8 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D11 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D12 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D13 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D14 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D15 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D16 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D17 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D18 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D19 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D20 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D21 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D22 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D23 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D24 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D25 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008904 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358680 -0.891835 0.280085 2 1 0 -3.006795 -1.740380 0.858520 3 1 0 -2.913128 -0.957517 -0.706776 4 6 0 -2.877206 0.408896 0.978167 5 1 0 -3.229091 1.257440 0.399731 6 1 0 -3.322757 0.474578 1.965028 7 6 0 -1.372856 0.448582 1.088491 8 6 0 -0.701598 0.420682 2.220231 9 1 0 -0.840116 0.485997 0.153316 10 1 0 0.371410 0.437127 2.243242 11 1 0 -1.197921 0.383353 3.172667 12 6 0 -4.863029 -0.931522 0.169760 13 6 0 -5.534287 -0.903622 -0.961980 14 1 0 -5.395770 -0.968936 1.104935 15 1 0 -6.607295 -0.920067 -0.984991 16 1 0 -5.037964 -0.866292 -1.914416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138749 8 C 3.542168 3.440695 3.918887 2.505221 3.225306 9 H 2.873614 3.185681 2.668497 2.199104 2.522508 10 H 4.419694 4.251030 4.629885 3.486361 4.127353 11 H 3.829101 3.624575 4.448589 2.763418 3.546667 12 C 1.508912 2.138749 2.138014 2.528584 2.741204 13 C 2.505221 3.225306 2.634105 3.542168 3.440695 14 H 2.199104 2.522508 3.073424 2.873614 3.185681 15 H 3.486361 4.127353 3.704818 4.419694 4.251030 16 H 2.763418 3.546667 2.445740 3.829101 3.624575 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 C 2.634105 1.316131 0.000000 9 H 3.073424 1.076924 2.072580 0.000000 10 H 3.704818 2.091899 1.073380 2.416189 0.000000 11 H 2.445740 2.092521 1.074646 3.042209 1.824698 12 C 2.751825 3.863944 4.832225 4.265380 5.794125 13 C 3.918887 4.832225 5.935919 5.020973 6.851884 14 H 2.668497 4.265380 5.020973 4.876104 6.044263 15 H 4.629885 5.794125 6.851884 6.044263 7.808059 16 H 4.448589 4.917252 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917252 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 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 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.210047 0.197586 -1.492832 6 1 0 -0.649511 -1.246742 -0.602559 7 6 0 -1.870200 0.454176 -0.169087 8 6 0 -2.956243 -0.218949 0.146530 9 1 0 -1.890260 1.530906 -0.165356 10 1 0 -3.872959 0.274552 0.407748 11 1 0 -2.974881 -1.293409 0.153823 12 6 0 1.870200 -0.454176 0.169087 13 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165356 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053292 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977078546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\hexadiene\React_anti2\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 0.000056 -0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000045958 -0.000060961 -0.000025312 2 1 0.000003482 0.000000813 -0.000001094 3 1 0.000013545 0.000008531 0.000011795 4 6 0.000045958 0.000060961 0.000025311 5 1 -0.000003483 -0.000000813 0.000001094 6 1 -0.000013544 -0.000008531 -0.000011795 7 6 -0.000023276 -0.000010071 -0.000011342 8 6 0.000022987 0.000009307 0.000010596 9 1 0.000004434 0.000006879 -0.000006252 10 1 -0.000002478 -0.000007019 0.000001310 11 1 -0.000000702 0.000001378 0.000006357 12 6 0.000023275 0.000010069 0.000011343 13 6 -0.000022986 -0.000009300 -0.000010595 14 1 -0.000004434 -0.000006880 0.000006252 15 1 0.000002478 0.000007017 -0.000001310 16 1 0.000000702 -0.000001381 -0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060961 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52201709D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017138 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R9 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R10 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R11 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A12 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A13 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A14 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D3 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D7 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D8 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D11 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D12 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D13 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D14 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D15 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D16 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D17 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D18 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D19 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D20 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D21 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D22 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D23 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D24 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D25 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9726 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9612 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.8058 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8675 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8227 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -62.8228 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.8228 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.2398 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -58.9374 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 58.2398 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -125.2257 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 55.8156 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.7722 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 174.2692 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 114.6688 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.2899 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -114.6688 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 64.2899 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 125.2257 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -55.8156 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 6.7722 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -174.2692 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.1081 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -1.0921 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1899 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9897 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358680 -0.891835 0.280085 2 1 0 -3.006795 -1.740380 0.858520 3 1 0 -2.913128 -0.957517 -0.706776 4 6 0 -2.877206 0.408896 0.978167 5 1 0 -3.229091 1.257440 0.399731 6 1 0 -3.322757 0.474578 1.965028 7 6 0 -1.372856 0.448582 1.088491 8 6 0 -0.701598 0.420682 2.220231 9 1 0 -0.840116 0.485997 0.153316 10 1 0 0.371410 0.437127 2.243242 11 1 0 -1.197921 0.383353 3.172667 12 6 0 -4.863029 -0.931522 0.169760 13 6 0 -5.534287 -0.903622 -0.961980 14 1 0 -5.395770 -0.968936 1.104935 15 1 0 -6.607295 -0.920067 -0.984991 16 1 0 -5.037964 -0.866292 -1.914416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138749 8 C 3.542168 3.440695 3.918887 2.505221 3.225306 9 H 2.873614 3.185681 2.668497 2.199104 2.522508 10 H 4.419694 4.251030 4.629885 3.486361 4.127353 11 H 3.829101 3.624575 4.448589 2.763418 3.546667 12 C 1.508912 2.138749 2.138014 2.528584 2.741204 13 C 2.505221 3.225306 2.634105 3.542168 3.440695 14 H 2.199104 2.522508 3.073424 2.873614 3.185681 15 H 3.486361 4.127353 3.704818 4.419694 4.251030 16 H 2.763418 3.546667 2.445740 3.829101 3.624575 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 C 2.634105 1.316131 0.000000 9 H 3.073424 1.076924 2.072580 0.000000 10 H 3.704818 2.091899 1.073380 2.416189 0.000000 11 H 2.445740 2.092521 1.074646 3.042209 1.824698 12 C 2.751825 3.863944 4.832225 4.265380 5.794125 13 C 3.918887 4.832225 5.935919 5.020973 6.851884 14 H 2.668497 4.265380 5.020973 4.876104 6.044263 15 H 4.629885 5.794125 6.851884 6.044263 7.808059 16 H 4.448589 4.917252 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917252 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 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 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.210047 0.197586 -1.492832 6 1 0 -0.649511 -1.246742 -0.602559 7 6 0 -1.870200 0.454176 -0.169087 8 6 0 -2.956243 -0.218949 0.146530 9 1 0 -1.890260 1.530906 -0.165356 10 1 0 -3.872959 0.274552 0.407748 11 1 0 -2.974881 -1.293409 0.153823 12 6 0 1.870200 -0.454176 0.169087 13 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165356 15 1 0 3.872959 -0.274552 -0.407748 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053292 1.3639168 1.3466842 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.049134 -0.043498 2 H 0.382656 0.500985 -0.022574 -0.049134 0.003368 -0.001045 3 H 0.391661 -0.022574 0.499274 -0.043498 -0.001045 0.002813 4 C 0.234554 -0.049134 -0.043498 5.462989 0.382656 0.391661 5 H -0.049134 0.003368 -0.001045 0.382656 0.500985 -0.022574 6 H -0.043498 -0.001045 0.002813 0.391661 -0.022574 0.499274 7 C -0.082180 0.000959 -0.000107 0.273842 -0.045509 -0.049643 8 C 0.000763 0.000918 0.000182 -0.080102 0.000950 0.001785 9 H -0.000137 0.000209 0.001403 -0.040147 -0.000553 0.002211 10 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 11 H 0.000056 0.000062 0.000003 -0.001951 0.000058 0.002263 12 C 0.273842 -0.045509 -0.049643 -0.082180 0.000959 -0.000107 13 C -0.080102 0.000950 0.001785 0.000763 0.000918 0.000182 14 H -0.040147 -0.000553 0.002211 -0.000137 0.000209 0.001403 15 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 16 H -0.001951 0.000058 0.002263 0.000056 0.000062 0.000003 7 8 9 10 11 12 1 C -0.082180 0.000763 -0.000137 -0.000070 0.000056 0.273842 2 H 0.000959 0.000918 0.000209 -0.000010 0.000062 -0.045509 3 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049643 4 C 0.273842 -0.080102 -0.040147 0.002628 -0.001951 -0.082180 5 H -0.045509 0.000950 -0.000553 -0.000059 0.000058 0.000959 6 H -0.049643 0.001785 0.002211 0.000055 0.002263 -0.000107 7 C 5.268853 0.544571 0.398238 -0.051141 -0.054808 0.004460 8 C 0.544571 5.195556 -0.040980 0.396010 0.399805 -0.000055 9 H 0.398238 -0.040980 0.459301 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002115 0.466151 -0.021668 0.000001 11 H -0.054808 0.399805 0.002310 -0.021668 0.469531 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268853 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398238 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C -0.080102 -0.040147 0.002628 -0.001951 2 H 0.000950 -0.000553 -0.000059 0.000058 3 H 0.001785 0.002211 0.000055 0.002263 4 C 0.000763 -0.000137 -0.000070 0.000056 5 H 0.000918 0.000209 -0.000010 0.000062 6 H 0.000182 0.001403 0.000000 0.000003 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.207448 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 8 C -0.004848 12 C 0.012842 13 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977078546D+02 E-N=-9.643706275715D+02 KE= 2.312831655370D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|MTN113|16-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.3586799136,-0.8918350823,0.2800847611|H,-3.00679 49861,-1.7403798267,0.8585199367|H,-2.9131284979,-0.9575174641,-0.7067 761448|C,-2.8772056047,0.4088957352,0.9781666245|H,-3.2290905395,1.257 4404794,0.3997314539|H,-3.3227570119,0.4745781135,1.9650275347|C,-1.37 28560952,0.4485824333,1.0884912811|C,-0.7015980262,0.4206823075,2.2202 311772|H,-0.8401155946,0.4859965033,0.1533164355|H,0.3714097029,0.4371 274686,2.2432418818|H,-1.1979212539,0.3833531665,3.1726668936|C,-4.863 0294222,-0.9315217702,0.1697600844|C,-5.5342874779,-0.903621627,-0.961 9798197|H,-5.3957699331,-0.9689358539,1.1049349235|H,-6.6072952073,-0. 920066756,-0.9849905357|H,-5.0379642388,-0.8662924271,-1.9144155276||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.304e-009|RMSF =1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.8795724,-2.696554,1.8169816,- 0.200699,-0.6113697,-0.4758821|PG=C01 [X(C6H10)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 17:56:01 2015.