Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1340. 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 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.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 -2.55498 0.96842 1.67288 C -1.83703 2.10715 1.51666 H -2.78854 0.6137 2.65499 H -2.88828 0.42404 0.81412 H -1.60347 2.46186 0.53455 C -1.35732 2.89064 2.75263 H -1.29584 3.9317 2.51323 H -2.05048 2.74961 3.55546 C 0.03153 2.37876 3.17768 H 0.36483 2.92313 4.03643 H -0.02995 1.3377 3.41707 C 1.02916 2.58174 2.0222 H 1.16638 1.81145 1.29232 C 1.73329 3.73596 1.9298 H 1.59608 4.50625 2.65969 H 2.42645 3.87699 1.12697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -2.554982 0.968417 1.672882 2 6 0 -1.837030 2.107147 1.516659 3 1 0 -2.788539 0.613705 2.654987 4 1 0 -2.888285 0.424044 0.814123 5 1 0 -1.603472 2.461859 0.534554 6 6 0 -1.357323 2.890638 2.752630 7 1 0 -1.295843 3.931699 2.513233 8 1 0 -2.050483 2.749607 3.555462 9 6 0 0.031531 2.378757 3.177676 10 1 0 0.364833 2.923131 4.036435 11 1 0 -0.029950 1.337696 3.417073 12 6 0 1.029163 2.581736 2.022198 13 1 0 1.166378 1.811448 1.292316 14 6 0 1.733292 3.735961 1.929804 15 1 0 1.596076 4.506250 2.659685 16 1 0 2.426451 3.876992 1.126972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 H 3.327561 2.148263 3.641061 4.210284 2.483995 8 H 2.640315 2.148263 2.432624 3.691218 3.067328 9 C 3.308098 2.514809 3.367701 4.234691 3.109057 10 H 4.234691 3.444314 4.145553 5.216465 4.043534 11 H 3.091012 2.732978 2.952076 3.972429 3.471114 12 C 3.946000 2.948875 4.341477 4.632654 3.026256 13 H 3.834586 3.026256 4.351187 4.312059 2.944369 14 C 5.110244 3.946000 5.542682 5.794179 3.834586 15 H 5.542682 4.341476 5.863171 6.338769 4.351186 16 H 5.794178 4.632653 6.338770 6.345640 4.312058 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 3.471114 4.043534 2.272510 3.067328 14 C 3.308098 3.091012 4.234691 2.509019 2.640315 15 H 3.367700 2.952075 4.145552 2.691159 2.432624 16 H 4.234691 3.972428 5.216465 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 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 2.541201 -0.415471 -0.266353 2 6 0 1.399734 -0.449032 0.463369 3 1 0 2.829188 0.484679 -0.768045 4 1 0 3.154463 -1.289122 -0.340812 5 1 0 1.111748 -1.349181 0.965061 6 6 0 0.517097 0.808373 0.570536 7 1 0 0.009138 0.808373 1.512278 8 1 0 1.130358 1.682025 0.496076 9 6 0 -0.517097 0.808373 -0.570535 10 1 0 -1.130358 1.682025 -0.496075 11 1 0 -0.009138 0.808374 -1.512277 12 6 0 -1.399734 -0.449031 -0.463369 13 1 0 -1.111748 -1.349181 -0.965062 14 6 0 -2.541202 -0.415471 0.266352 15 1 0 -2.829187 0.484678 0.768046 16 1 0 -3.154462 -1.289122 0.340813 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248800 1.8528590 1.7493311 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 218.2057065705 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= 1.08D-02 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=4723265. 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) = -231.682482821 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -- -11.17647 -11.17629 -11.16488 -11.16471 -11.15955 Alpha occ. eigenvalues -- -11.15954 -1.09577 -1.03697 -0.96762 -0.86315 Alpha occ. eigenvalues -- -0.77419 -0.73697 -0.66542 -0.62912 -0.60754 Alpha occ. eigenvalues -- -0.56381 -0.54808 -0.54529 -0.50594 -0.47425 Alpha occ. eigenvalues -- -0.46346 -0.36030 -0.34450 Alpha virt. eigenvalues -- 0.17113 0.18823 0.27925 0.30531 0.30532 Alpha virt. eigenvalues -- 0.31342 0.34587 0.35414 0.37011 0.37081 Alpha virt. eigenvalues -- 0.38472 0.39187 0.45963 0.48691 0.50541 Alpha virt. eigenvalues -- 0.56628 0.57803 0.86386 0.88692 0.93412 Alpha virt. eigenvalues -- 0.95860 0.99130 1.01220 1.01952 1.03834 Alpha virt. eigenvalues -- 1.07560 1.07645 1.09131 1.10092 1.12918 Alpha virt. eigenvalues -- 1.19001 1.22582 1.30708 1.32056 1.34604 Alpha virt. eigenvalues -- 1.35079 1.37307 1.39722 1.39998 1.45333 Alpha virt. eigenvalues -- 1.46010 1.46183 1.58854 1.65434 1.66609 Alpha virt. eigenvalues -- 1.73755 1.78951 1.97056 2.09355 2.36041 Alpha virt. eigenvalues -- 2.51584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227702 0.523951 0.400076 0.394367 -0.039684 -0.090496 2 C 0.523951 5.314278 -0.054184 -0.050313 0.399266 0.278371 3 H 0.400076 -0.054184 0.465065 -0.018973 0.001942 -0.001953 4 H 0.394367 -0.050313 -0.018973 0.463304 -0.001248 0.002491 5 H -0.039684 0.399266 0.001942 -0.001248 0.437617 -0.030615 6 C -0.090496 0.278371 -0.001953 0.002491 -0.030615 5.456798 7 H 0.002709 -0.042345 0.000056 -0.000053 -0.001140 0.384401 8 H -0.000614 -0.043628 0.001569 0.000047 0.001665 0.389011 9 C 0.000750 -0.100187 0.000207 -0.000052 0.000431 0.244121 10 H -0.000038 0.004395 -0.000005 0.000001 -0.000023 -0.042389 11 H 0.002718 -0.001200 0.000355 -0.000019 0.000100 -0.045012 12 C 0.000134 -0.003885 -0.000001 -0.000001 0.001773 -0.100187 13 H 0.000191 0.001773 -0.000001 -0.000001 -0.000006 0.000431 14 C 0.000005 0.000134 0.000000 0.000000 0.000191 0.000750 15 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000207 16 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 -0.000052 7 8 9 10 11 12 1 C 0.002709 -0.000614 0.000750 -0.000038 0.002718 0.000134 2 C -0.042345 -0.043628 -0.100187 0.004395 -0.001200 -0.003885 3 H 0.000056 0.001569 0.000207 -0.000005 0.000355 -0.000001 4 H -0.000053 0.000047 -0.000052 0.000001 -0.000019 -0.000001 5 H -0.001140 0.001665 0.000431 -0.000023 0.000100 0.001773 6 C 0.384401 0.389011 0.244121 -0.042389 -0.045012 -0.100187 7 H 0.493192 -0.021363 -0.045012 -0.000956 0.003259 -0.001200 8 H -0.021363 0.490734 -0.042389 -0.001151 -0.000956 0.004395 9 C -0.045012 -0.042389 5.456798 0.389011 0.384401 0.278371 10 H -0.000956 -0.001151 0.389011 0.490734 -0.021363 -0.043628 11 H 0.003259 -0.000956 0.384401 -0.021363 0.493192 -0.042345 12 C -0.001200 0.004395 0.278371 -0.043628 -0.042345 5.314278 13 H 0.000100 -0.000023 -0.030615 0.001665 -0.001140 0.399266 14 C 0.002718 -0.000038 -0.090496 -0.000614 0.002709 0.523951 15 H 0.000355 -0.000005 -0.001953 0.001569 0.000056 -0.054184 16 H -0.000019 0.000001 0.002491 0.000047 -0.000053 -0.050313 13 14 15 16 1 C 0.000191 0.000005 0.000000 0.000000 2 C 0.001773 0.000134 -0.000001 -0.000001 3 H -0.000001 0.000000 0.000000 0.000000 4 H -0.000001 0.000000 0.000000 0.000000 5 H -0.000006 0.000191 -0.000001 -0.000001 6 C 0.000431 0.000750 0.000207 -0.000052 7 H 0.000100 0.002718 0.000355 -0.000019 8 H -0.000023 -0.000038 -0.000005 0.000001 9 C -0.030615 -0.090496 -0.001953 0.002491 10 H 0.001665 -0.000614 0.001569 0.000047 11 H -0.001140 0.002709 0.000056 -0.000053 12 C 0.399266 0.523951 -0.054184 -0.050313 13 H 0.437617 -0.039684 0.001942 -0.001248 14 C -0.039684 5.227702 0.400076 0.394367 15 H 0.001942 0.400076 0.465065 -0.018973 16 H -0.001248 0.394367 -0.018973 0.463304 Mulliken charges: 1 1 C -0.421773 2 C -0.226425 3 H 0.205848 4 H 0.210450 5 H 0.229734 6 C -0.445877 7 H 0.225298 8 H 0.222745 9 C -0.445877 10 H 0.222745 11 H 0.225298 12 C -0.226425 13 H 0.229734 14 C -0.421773 15 H 0.205848 16 H 0.210450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005475 2 C 0.003309 6 C 0.002165 9 C 0.002165 12 C 0.003309 14 C -0.005475 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1270 Z= 0.0000 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1654 YY= -36.6455 ZZ= -40.3753 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1033 YY= 2.4166 ZZ= -1.3132 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4727 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6703 YYZ= 0.0000 XYZ= -2.3724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -774.7786 YYYY= -156.7865 ZZZZ= -115.5153 XXXY= 0.0000 XXXZ= -35.3459 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.9245 ZZZY= 0.0000 XXYY= -139.3196 XXZZ= -158.6223 YYZZ= -46.2480 XXYZ= 0.0000 YYXZ= -0.1253 ZZXY= 0.0000 N-N= 2.182057065705D+02 E-N=-9.745354838026D+02 KE= 2.311267436438D+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 0.028479366 0.044611321 -0.013351311 2 6 -0.030917440 -0.036464904 0.025714841 3 1 -0.003800019 -0.003939621 0.000342415 4 1 -0.002117945 -0.005236973 0.001573427 5 1 0.002952689 0.003007789 -0.000452301 6 6 0.001234008 -0.015570500 -0.021794437 7 1 0.000906054 0.009709349 0.000194362 8 1 -0.007847432 -0.000208933 0.006360131 9 6 0.008887949 0.004225423 -0.024942126 10 1 0.004710357 0.003725086 0.008124852 11 1 -0.001828512 -0.008675423 0.004064938 12 6 0.021689490 0.046807980 0.016894089 13 1 -0.002811024 -0.003166570 -0.000201778 14 6 -0.025075729 -0.048426368 -0.002365619 15 1 0.003718195 0.004031372 0.000035776 16 1 0.001819994 0.005570971 -0.000197256 ------------------------------------------------------------------- Cartesian Forces: Max 0.048426368 RMS 0.016986434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043045366 RMS 0.008855681 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=-1.37767837D-02 EMin= 2.36824109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884468 RMS(Int)= 0.00108821 Iteration 2 RMS(Cart)= 0.00215630 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R2 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R3 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R4 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R5 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R6 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R7 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R8 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R9 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R10 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R11 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R12 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R13 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R14 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R15 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 A1 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A2 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A3 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A4 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A5 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A6 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A7 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A8 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A9 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A10 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A11 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A12 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A13 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A14 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A15 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A16 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A17 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A18 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A19 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A20 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A21 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A22 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A23 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 -3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D2 0.00000 0.00134 0.00000 0.03802 0.03820 0.03820 D3 0.00000 0.00052 0.00000 0.00783 0.00765 0.00764 D4 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D5 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D6 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D7 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D8 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D9 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D10 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D11 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D12 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D13 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D14 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D15 3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D16 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D17 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D18 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D19 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D20 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D21 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D22 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D23 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D24 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D25 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D26 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 D27 -3.14159 0.00125 0.00000 0.03573 0.03591 -3.10568 D28 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D29 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.164260 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586413 0.970853 1.652861 2 6 0 -1.884407 2.076339 1.544588 3 1 0 -2.863714 0.585575 2.615546 4 1 0 -2.903568 0.424169 0.785969 5 1 0 -1.626452 2.447771 0.571738 6 6 0 -1.375159 2.858605 2.746195 7 1 0 -1.339628 3.914752 2.509351 8 1 0 -2.066535 2.713017 3.567703 9 6 0 0.053420 2.406247 3.165396 10 1 0 0.378208 2.962722 4.036556 11 1 0 0.013253 1.355297 3.423644 12 6 0 1.064510 2.626028 2.049813 13 1 0 1.174182 1.842545 1.325198 14 6 0 1.769667 3.727983 1.926996 15 1 0 1.682998 4.521213 2.644890 16 1 0 2.451455 3.865972 1.110248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314014 0.000000 3 H 1.073358 2.080474 0.000000 4 H 1.072825 2.084193 1.837115 0.000000 5 H 2.066794 1.072819 3.029149 2.402475 0.000000 6 C 2.495220 1.521556 2.720208 3.479225 2.227150 7 H 3.309771 2.146465 3.662995 4.195250 2.447171 8 H 2.640459 2.128737 2.463353 3.698309 3.039710 9 C 3.364050 2.547749 3.482363 4.281832 3.090429 10 H 4.294010 3.480661 4.263820 5.270733 4.035939 11 H 3.168869 2.766200 3.085844 4.041309 3.466338 12 C 4.028202 3.041960 4.462560 4.710746 3.075347 13 H 3.874182 3.075347 4.421490 4.350932 2.962693 14 C 5.162590 4.028202 5.640660 5.835773 3.874182 15 H 5.640660 4.462561 6.013543 6.424792 4.421491 16 H 5.835774 4.710747 6.424792 6.373966 4.350932 6 7 8 9 10 6 C 0.000000 7 H 1.082960 0.000000 8 H 1.083547 1.758599 0.000000 9 C 1.556019 2.155588 2.179488 0.000000 10 H 2.179488 2.487906 2.501789 1.083547 0.000000 11 H 2.155588 3.035956 2.487906 1.082960 1.758599 12 C 2.547749 2.766200 3.480661 1.521556 2.128737 13 H 3.090429 3.466338 4.035939 2.227150 3.039710 14 C 3.364050 3.168869 4.294010 2.495220 2.640459 15 H 3.482363 3.085844 4.263820 2.720208 2.463352 16 H 4.281832 4.041309 5.270733 3.479225 3.698309 11 12 13 14 15 11 H 0.000000 12 C 2.146465 0.000000 13 H 2.447171 1.072819 0.000000 14 C 3.309771 1.314014 2.066794 0.000000 15 H 3.662995 2.080474 3.029149 1.073358 0.000000 16 H 4.195250 2.084193 2.402475 1.072825 1.837115 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 2.567991 -0.429074 -0.261736 2 6 0 1.456310 -0.421427 0.438794 3 1 0 2.907024 0.454560 -0.768040 4 1 0 3.168115 -1.314319 -0.346272 5 1 0 1.141556 -1.313941 0.944054 6 6 0 0.551522 0.796933 0.548746 7 1 0 0.065703 0.808187 1.516555 8 1 0 1.163189 1.686924 0.460139 9 6 0 -0.551522 0.796933 -0.548746 10 1 0 -1.163189 1.686924 -0.460139 11 1 0 -0.065703 0.808187 -1.516555 12 6 0 -1.456310 -0.421427 -0.438793 13 1 0 -1.141556 -1.313941 -0.944054 14 6 0 -2.567991 -0.429074 0.261736 15 1 0 -2.907025 0.454561 0.768039 16 1 0 -3.168116 -1.314319 0.346271 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107022 1.7992735 1.6988083 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 218.1138580646 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= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.003576 0.000000 Ang= 0.41 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=4723175. 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) = -231.689754430 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000533409 0.000353716 -0.001374408 2 6 0.003446345 0.002679356 0.004656805 3 1 -0.001618355 -0.002671088 -0.000210375 4 1 -0.001476670 -0.001582517 0.001224382 5 1 0.002155790 0.001316378 -0.000775612 6 6 -0.000358777 -0.001658945 -0.005898279 7 1 -0.000965232 0.000760834 0.000581895 8 1 0.001835454 0.000701300 0.002358329 9 6 0.002796388 -0.001073238 -0.005357147 10 1 -0.002670181 0.000234294 0.001495887 11 1 0.000583089 -0.000332508 0.001182619 12 6 -0.005232776 -0.000677044 0.003591893 13 1 -0.001794285 -0.001721572 -0.000893655 14 6 0.000992945 -0.000868743 -0.000747070 15 1 0.001817417 0.002447954 -0.000708909 16 1 0.001022259 0.002091825 0.000873647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005898279 RMS 0.002188482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005189771 RMS 0.001774664 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= -7.27D-03 DEPred=-7.34D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6832D-01 Trust test= 9.91D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02716 0.04081 Eigenvalues --- 0.04083 0.05320 0.05348 0.09036 0.09043 Eigenvalues --- 0.12646 0.12920 0.14536 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16017 0.20873 0.21995 Eigenvalues --- 0.22001 0.22578 0.27826 0.28519 0.28852 Eigenvalues --- 0.36786 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.62306 RFO step: Lambda=-2.05230847D-03 EMin= 2.34384823D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221449 RMS(Int)= 0.00343379 Iteration 2 RMS(Cart)= 0.00611855 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R2 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R3 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R4 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R5 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R6 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R7 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R8 2.94045 -0.00246 0.00099 -0.00699 -0.00600 2.93444 R9 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R10 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R11 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R12 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R13 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R14 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R15 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 A1 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A2 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A3 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A4 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A5 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A6 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A7 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A8 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A9 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A10 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A11 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A12 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A13 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A14 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A15 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A16 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A17 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A18 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A19 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A20 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A21 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A22 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A23 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A24 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 D1 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 D2 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D3 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D4 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D5 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D6 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D7 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D8 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D9 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D10 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38067 D11 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D12 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D13 1.06275 -0.00079 0.00051 0.00325 0.00375 1.06650 D14 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D15 3.11971 -0.00055 -0.00071 0.00001 -0.00065 3.11906 D16 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D17 -1.01384 0.00151 0.00109 0.03418 0.03523 -0.97861 D18 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D19 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D20 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38067 D21 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D22 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D23 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D24 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D25 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D26 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D27 -3.10568 -0.00037 0.00117 -0.01526 -0.01412 -3.11980 D28 -3.13166 0.00001 0.00032 0.00372 0.00408 -3.12758 D29 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.314315 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648877 0.956901 1.656947 2 6 0 -1.864617 2.008421 1.559683 3 1 0 -3.030042 0.619446 2.604202 4 1 0 -2.953263 0.393783 0.795235 5 1 0 -1.512134 2.325502 0.594319 6 6 0 -1.382361 2.822532 2.740655 7 1 0 -1.394408 3.879007 2.493804 8 1 0 -2.044784 2.666883 3.586464 9 6 0 0.065611 2.436729 3.147900 10 1 0 0.355340 3.010108 4.022952 11 1 0 0.072874 1.385614 3.416837 12 6 0 1.046945 2.691453 2.024449 13 1 0 1.072343 1.950827 1.245000 14 6 0 1.826558 3.748181 1.948641 15 1 0 1.836439 4.501786 2.715737 16 1 0 2.496193 3.901913 1.123865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315377 0.000000 3 H 1.075386 2.092483 0.000000 4 H 1.073453 2.092029 1.824605 0.000000 5 H 2.072301 1.075505 3.042088 2.418421 0.000000 6 C 2.501813 1.513289 2.754462 3.485860 2.206952 7 H 3.288271 2.143076 3.648592 4.178751 2.456680 8 H 2.648019 2.138662 2.475393 3.712584 3.058298 9 C 3.432387 2.536072 3.630591 4.338463 3.003736 10 H 4.340387 3.463998 4.380516 5.311325 3.963795 11 H 3.269395 2.755138 3.297799 4.124808 3.370793 12 C 4.099126 3.026506 4.609897 4.774089 2.954332 13 H 3.873638 2.954332 4.522120 4.339606 2.691336 14 C 5.282599 4.099126 5.814233 5.952229 3.873638 15 H 5.814233 4.609897 6.226366 6.595852 4.522120 16 H 5.952229 4.774088 6.595852 6.489341 4.339606 6 7 8 9 10 6 C 0.000000 7 H 1.084998 0.000000 8 H 1.085551 1.756741 0.000000 9 C 1.552841 2.153988 2.167735 0.000000 10 H 2.167735 2.480907 2.463518 1.085551 0.000000 11 H 2.153988 3.036761 2.480907 1.084998 1.756741 12 C 2.536072 2.755138 3.463998 1.513289 2.138662 13 H 3.003735 3.370793 3.963795 2.206952 3.058298 14 C 3.432387 3.269394 4.340387 2.501813 2.648019 15 H 3.630591 3.297799 4.380516 2.754462 2.475393 16 H 4.338463 4.124807 5.311324 3.485860 3.712584 11 12 13 14 15 11 H 0.000000 12 C 2.143076 0.000000 13 H 2.456681 1.075505 0.000000 14 C 3.288271 1.315377 2.072301 0.000000 15 H 3.648592 2.092483 3.042088 1.075386 0.000000 16 H 4.178751 2.092029 2.418421 1.073453 1.824605 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 2.631294 -0.414680 -0.229682 2 6 0 1.465107 -0.425961 0.378675 3 1 0 3.045705 0.486713 -0.644664 4 1 0 3.227779 -1.301422 -0.330651 5 1 0 1.086878 -1.343370 0.793423 6 6 0 0.570625 0.785687 0.526513 7 1 0 0.120359 0.797299 1.513602 8 1 0 1.159875 1.690502 0.414632 9 6 0 -0.570626 0.785687 -0.526512 10 1 0 -1.159875 1.690502 -0.414632 11 1 0 -0.120359 0.797299 -1.513602 12 6 0 -1.465107 -0.425961 -0.378675 13 1 0 -1.086878 -1.343369 -0.793423 14 6 0 -2.631294 -0.414680 0.229682 15 1 0 -3.045705 0.486713 0.644665 16 1 0 -3.227779 -1.301422 0.330651 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481039 1.7488815 1.6396784 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 217.6079382588 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= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001126 0.000000 Ang= -0.13 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=4723093. 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) = -231.691121917 A.U. after 12 cycles NFock= 12 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 -0.001705662 -0.000609626 0.000095145 2 6 0.000464881 0.002131832 0.000913669 3 1 0.000274731 -0.000033920 -0.000229047 4 1 0.000169013 -0.000083636 -0.000011484 5 1 0.000446010 -0.000580239 -0.000019146 6 6 -0.001361890 -0.000394038 -0.000631595 7 1 -0.000627258 -0.000419632 -0.000077683 8 1 0.000746760 -0.000202847 -0.000338327 9 6 0.001531236 0.000204237 -0.000150233 10 1 -0.000531599 -0.000038311 -0.000655125 11 1 0.000644370 0.000400448 -0.000001345 12 6 -0.000986061 -0.001547688 0.001492607 13 1 -0.000345488 0.000467575 -0.000444910 14 6 0.001581621 0.000748639 0.000477359 15 1 -0.000158463 -0.000096388 -0.000307694 16 1 -0.000142203 0.000053595 -0.000112190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131832 RMS 0.000743976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516351 RMS 0.000498052 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= -1.37D-03 DEPred=-1.31D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4956D+00 Trust test= 1.04D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00237 0.01258 0.01277 Eigenvalues --- 0.02681 0.02682 0.02695 0.02728 0.04082 Eigenvalues --- 0.04092 0.05311 0.05377 0.08984 0.09190 Eigenvalues --- 0.12505 0.12638 0.14805 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16021 0.20682 0.21976 Eigenvalues --- 0.22000 0.23730 0.27470 0.28519 0.29881 Eigenvalues --- 0.37119 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37380 Eigenvalues --- 0.53930 0.60788 RFO step: Lambda=-4.61268211D-04 EMin= 2.08876143D-03 Quartic linear search produced a step of 0.36657. Iteration 1 RMS(Cart)= 0.09668571 RMS(Int)= 0.00335082 Iteration 2 RMS(Cart)= 0.00517171 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R2 2.03219 -0.00029 0.00141 -0.00193 -0.00053 2.03166 R3 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R4 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R5 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R6 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R7 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R8 2.93444 0.00152 -0.00220 0.00905 0.00685 2.94129 R9 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R10 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R11 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R12 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R13 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R14 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 R15 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 A1 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A2 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A3 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A4 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A5 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A6 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A7 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A8 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A9 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A10 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A11 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A12 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A13 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A14 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A15 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A16 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A17 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A18 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A19 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A20 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A21 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A22 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A23 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A24 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 D1 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D2 0.03372 -0.00015 -0.00165 -0.00349 -0.00514 0.02857 D3 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D4 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D5 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D6 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D7 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D8 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D9 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D10 -1.38067 0.00024 0.04953 0.09118 0.14073 -1.23994 D11 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D12 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D13 1.06650 0.00000 0.00137 0.02060 0.02200 1.08850 D14 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D15 3.11906 -0.00002 -0.00024 0.01729 0.01706 3.13612 D16 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D17 -0.97861 0.00018 0.01291 0.01236 0.02524 -0.95337 D18 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D19 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D20 -1.38067 0.00024 0.04953 0.09118 0.14073 -1.23994 D21 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D22 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D23 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D24 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D25 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D26 0.03372 -0.00015 -0.00165 -0.00348 -0.00514 0.02857 D27 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D28 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D29 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.294992 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727341 0.950305 1.673514 2 6 0 -1.864528 1.939054 1.566971 3 1 0 -3.181019 0.689999 2.612808 4 1 0 -3.016721 0.354333 0.828748 5 1 0 -1.433458 2.169399 0.608589 6 6 0 -1.388376 2.785674 2.722977 7 1 0 -1.447015 3.835939 2.458295 8 1 0 -2.028562 2.621492 3.583049 9 6 0 0.081544 2.462469 3.119780 10 1 0 0.346147 3.047620 3.993909 11 1 0 0.139022 1.413506 3.389823 12 6 0 1.050604 2.756619 1.999853 13 1 0 1.009594 2.089078 1.157189 14 6 0 1.892504 3.768808 1.989876 15 1 0 1.964530 4.456885 2.812808 16 1 0 2.544894 3.957905 1.158501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316594 0.000000 3 H 1.075108 2.094532 0.000000 4 H 1.073571 2.093768 1.822782 0.000000 5 H 2.072290 1.075814 3.042941 2.418607 0.000000 6 C 2.502554 1.509913 2.759993 3.485833 2.202831 7 H 3.252998 2.137042 3.595495 4.152226 2.489769 8 H 2.632011 2.134760 2.449529 3.701708 3.066912 9 C 3.502594 2.544088 3.747398 4.392302 2.947406 10 H 4.385121 3.464973 4.461695 5.346113 3.924112 11 H 3.372878 2.759203 3.485669 4.199960 3.283188 12 C 4.200254 3.058398 4.749028 4.866786 2.907062 13 H 3.940568 2.907062 4.651612 4.396412 2.505178 14 C 5.420978 4.200254 5.967222 6.091580 3.940569 15 H 5.967223 4.749029 6.380134 6.751318 4.651612 16 H 6.091580 4.866786 6.751318 6.635212 4.396412 6 7 8 9 10 6 C 0.000000 7 H 1.084689 0.000000 8 H 1.084674 1.754466 0.000000 9 C 1.556464 2.158813 2.166208 0.000000 10 H 2.166208 2.488973 2.447373 1.084674 0.000000 11 H 2.158813 3.041617 2.488973 1.084689 1.754466 12 C 2.544087 2.759203 3.464973 1.509913 2.134760 13 H 2.947407 3.283189 3.924113 2.202831 3.066912 14 C 3.502594 3.372878 4.385122 2.502554 2.632011 15 H 3.747399 3.485669 4.461695 2.759993 2.449529 16 H 4.392303 4.199961 5.346114 3.485833 3.701708 11 12 13 14 15 11 H 0.000000 12 C 2.137042 0.000000 13 H 2.489769 1.075814 0.000000 14 C 3.252998 1.316594 2.072290 0.000000 15 H 3.595495 2.094532 3.042941 1.075108 0.000000 16 H 4.152226 2.093768 2.418607 1.073571 1.822782 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 2.702879 -0.383682 -0.202963 2 6 0 1.495451 -0.434455 0.319493 3 1 0 3.147664 0.542883 -0.518401 4 1 0 3.299891 -1.264983 -0.342385 5 1 0 1.085928 -1.381431 0.624293 6 6 0 0.593281 0.762213 0.503649 7 1 0 0.186803 0.765032 1.509292 8 1 0 1.165776 1.674042 0.371988 9 6 0 -0.593281 0.762213 -0.503649 10 1 0 -1.165776 1.674042 -0.371988 11 1 0 -0.186803 0.765031 -1.509292 12 6 0 -1.495451 -0.434455 -0.319493 13 1 0 -1.085928 -1.381431 -0.624292 14 6 0 -2.702879 -0.383681 0.202962 15 1 0 -3.147664 0.542883 0.518400 16 1 0 -3.299891 -1.264983 0.342385 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394184 1.6816787 1.5739826 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 216.7637253061 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000683 0.000000 Ang= 0.08 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=4722889. 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) = -231.691480613 A.U. after 12 cycles NFock= 12 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 0.000025584 -0.000381381 0.000110199 2 6 0.000563339 -0.000923094 0.000357905 3 1 0.000225413 0.000374168 -0.000008229 4 1 -0.000141804 0.000578888 -0.000276060 5 1 -0.000554997 -0.000143488 -0.000079397 6 6 -0.000045149 0.000054055 0.000034624 7 1 0.000133128 0.000346841 0.000056069 8 1 0.000123260 -0.000208377 -0.000050488 9 6 0.000022580 -0.000028776 0.000069374 10 1 -0.000073223 0.000152288 -0.000180591 11 1 -0.000176766 -0.000297920 0.000145454 12 6 -0.000567893 0.000928224 -0.000336474 13 1 0.000552626 0.000146139 0.000090173 14 6 -0.000030251 0.000386626 -0.000088312 15 1 -0.000238677 -0.000359312 0.000069302 16 1 0.000182827 -0.000624880 0.000086450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928224 RMS 0.000330487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774843 RMS 0.000316942 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= -3.59D-04 DEPred=-4.10D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 1.4270D+00 1.4700D+00 Trust test= 8.75D-01 RLast= 4.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00254 0.01258 0.01428 Eigenvalues --- 0.02681 0.02681 0.02689 0.02976 0.04026 Eigenvalues --- 0.04051 0.05291 0.05363 0.09069 0.09313 Eigenvalues --- 0.12688 0.12697 0.14988 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.20615 0.21983 Eigenvalues --- 0.22001 0.23122 0.27506 0.28519 0.29868 Eigenvalues --- 0.37101 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37469 Eigenvalues --- 0.53930 0.61257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.45501685D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02708 -0.02708 Iteration 1 RMS(Cart)= 0.04708523 RMS(Int)= 0.00051501 Iteration 2 RMS(Cart)= 0.00117422 RMS(Int)= 0.00004796 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R2 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R3 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R4 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R5 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R6 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R7 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R8 2.94129 -0.00041 0.00019 -0.00012 0.00007 2.94136 R9 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R10 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R11 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R12 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R13 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R14 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R15 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 A1 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A2 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A3 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A4 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A5 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A6 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A7 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A8 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A9 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A10 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A11 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A12 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A13 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A14 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A15 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A16 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A17 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A18 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A19 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A20 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A21 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A22 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A23 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A24 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 D1 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D2 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D3 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D4 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D5 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24961 D6 -0.23755 0.00027 0.00366 0.05067 0.05435 -0.18320 D7 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D8 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D9 2.93006 -0.00015 0.00385 0.01810 0.02193 2.95199 D10 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D11 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D12 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D13 1.08850 0.00038 0.00060 0.03662 0.03722 1.12572 D14 1.09137 -0.00010 0.00057 0.02583 0.02640 1.11778 D15 3.13612 -0.00024 0.00046 0.02360 0.02406 -3.12301 D16 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D17 -0.95337 0.00003 0.00068 0.02807 0.02875 -0.92462 D18 1.09137 -0.00010 0.00057 0.02583 0.02640 1.11778 D19 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D20 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D21 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D22 2.93006 -0.00015 0.00385 0.01810 0.02193 2.95199 D23 -0.23755 0.00027 0.00366 0.05067 0.05435 -0.18320 D24 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D25 -2.30487 0.00026 0.00380 0.05144 0.05526 -2.24961 D26 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D27 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D28 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D29 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.133292 0.001800 NO RMS Displacement 0.046395 0.001200 NO Predicted change in Energy=-7.806234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765187 0.940708 1.693595 2 6 0 -1.869978 1.897457 1.568600 3 1 0 -3.230975 0.719110 2.636492 4 1 0 -3.079601 0.345072 0.857671 5 1 0 -1.440399 2.098864 0.603294 6 6 0 -1.386534 2.768660 2.702593 7 1 0 -1.459006 3.814604 2.422932 8 1 0 -2.015484 2.610761 3.571736 9 6 0 0.089461 2.468545 3.095106 10 1 0 0.339630 3.050997 3.974928 11 1 0 0.165877 1.418182 3.356559 12 6 0 1.058910 2.795016 1.985043 13 1 0 1.024727 2.150431 1.124659 14 6 0 1.920186 3.789797 2.016724 15 1 0 1.998202 4.446025 2.864306 16 1 0 2.591990 3.984856 1.202451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316203 0.000000 3 H 1.074764 2.093133 0.000000 4 H 1.073503 2.092487 1.824013 0.000000 5 H 2.070060 1.075601 3.040359 2.414017 0.000000 6 C 2.502033 1.509522 2.758077 3.484823 2.204219 7 H 3.239956 2.138746 3.573173 4.136909 2.501038 8 H 2.622698 2.131322 2.435251 3.692133 3.066661 9 C 3.528106 2.548680 3.781024 4.422467 2.947246 10 H 4.392913 3.464598 4.469712 5.360080 3.929755 11 H 3.403610 2.751583 3.542005 4.234281 3.259435 12 C 4.259943 3.091509 4.810081 4.939683 2.939456 13 H 4.018776 2.939455 4.737649 4.491783 2.520183 14 C 5.493126 4.259943 6.028904 6.181214 4.018776 15 H 6.028904 4.810081 6.425425 6.828506 4.737649 16 H 6.181213 4.939682 6.828506 6.747877 4.491782 6 7 8 9 10 6 C 0.000000 7 H 1.085108 0.000000 8 H 1.084398 1.754609 0.000000 9 C 1.556501 2.159037 2.162913 0.000000 10 H 2.162913 2.495371 2.429595 1.084398 0.000000 11 H 2.159037 3.042160 2.495371 1.085108 1.754609 12 C 2.548680 2.751583 3.464598 1.509522 2.131322 13 H 2.947246 3.259435 3.929754 2.204219 3.066661 14 C 3.528106 3.403610 4.392913 2.502033 2.622698 15 H 3.781024 3.542004 4.469712 2.758077 2.435251 16 H 4.422466 4.234280 5.360080 3.484823 3.692133 11 12 13 14 15 11 H 0.000000 12 C 2.138746 0.000000 13 H 2.501038 1.075601 0.000000 14 C 3.239956 1.316203 2.070060 0.000000 15 H 3.573173 2.093133 3.040359 1.074764 0.000000 16 H 4.136910 2.092487 2.414017 1.073503 1.824013 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 2.739644 -0.357713 -0.194840 2 6 0 1.518457 -0.440093 0.289213 3 1 0 3.177850 0.583706 -0.472007 4 1 0 3.358277 -1.225374 -0.324708 5 1 0 1.123353 -1.400026 0.570885 6 6 0 0.599875 0.739814 0.495806 7 1 0 0.206391 0.730241 1.507013 8 1 0 1.159133 1.659406 0.363515 9 6 0 -0.599875 0.739814 -0.495806 10 1 0 -1.159133 1.659406 -0.363515 11 1 0 -0.206391 0.730241 -1.507013 12 6 0 -1.518457 -0.440093 -0.289213 13 1 0 -1.123352 -1.400026 -0.570885 14 6 0 -2.739643 -0.357714 0.194840 15 1 0 -3.177850 0.583706 0.472008 16 1 0 -3.358277 -1.225374 0.324709 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876758 1.6434253 1.5422262 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 216.2991255194 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000369 0.000000 Ang= -0.04 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=4722833. 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) = -231.691502400 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 -0.000541783 -0.000034813 -0.000001347 2 6 -0.000653634 0.001218961 -0.000520378 3 1 0.000224636 -0.000119264 0.000111145 4 1 0.000363349 -0.000152446 0.000039030 5 1 0.000419570 -0.000404236 -0.000044176 6 6 0.000858068 -0.000767937 0.000642243 7 1 -0.000029026 -0.000018170 -0.000173685 8 1 -0.000202626 0.000036179 0.000100807 9 6 -0.000963783 0.000886446 -0.000153892 10 1 0.000142521 0.000031196 0.000176766 11 1 0.000096313 -0.000057260 -0.000137038 12 6 0.000686026 -0.001255292 0.000370356 13 1 -0.000328204 0.000301836 -0.000377511 14 6 0.000499611 0.000082074 0.000195812 15 1 -0.000237748 0.000133966 -0.000050461 16 1 -0.000333288 0.000118760 -0.000177672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255292 RMS 0.000450735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543345 RMS 0.000196497 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= -2.18D-05 DEPred=-7.81D-05 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00254 0.01253 0.01777 Eigenvalues --- 0.02651 0.02681 0.02682 0.03496 0.03994 Eigenvalues --- 0.04645 0.05305 0.05360 0.09117 0.09491 Eigenvalues --- 0.12660 0.12731 0.14507 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20649 0.21991 Eigenvalues --- 0.22000 0.22707 0.27488 0.28519 0.29872 Eigenvalues --- 0.37122 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37302 0.37402 Eigenvalues --- 0.53930 0.61297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10466171D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45036 -0.03007 Iteration 1 RMS(Cart)= 0.01474992 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00012997 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R2 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R3 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R4 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R5 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R6 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R7 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R8 2.94136 -0.00050 0.00018 -0.00211 -0.00193 2.93943 R9 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R10 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R11 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R12 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R13 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R14 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R15 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 A1 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A2 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A3 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A4 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A5 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A6 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A7 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A8 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A9 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A10 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A11 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A12 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A13 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A14 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A15 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A16 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A17 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A18 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A19 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A20 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A21 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A22 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A23 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A24 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 D1 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D2 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D3 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D4 3.14159 0.00054 0.01396 -0.00054 0.01341 -3.12819 D5 -2.24961 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D6 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D7 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D8 0.88558 0.00020 -0.00517 0.00301 -0.00215 0.88343 D9 2.95199 0.00015 -0.00494 0.00321 -0.00172 2.95027 D10 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D11 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D12 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D13 1.12572 -0.00028 -0.01498 0.00161 -0.01338 1.11234 D14 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D15 -3.12301 0.00018 -0.00960 0.00170 -0.00790 -3.13090 D16 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D17 -0.92462 -0.00003 -0.01132 0.00128 -0.01005 -0.93467 D18 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D19 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D20 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D21 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D22 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D23 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D24 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D25 -2.24961 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D26 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D27 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D28 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D29 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.040445 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753534 0.944797 1.687220 2 6 0 -1.868452 1.911766 1.567514 3 1 0 -3.213825 0.710781 2.629846 4 1 0 -3.058199 0.348204 0.848460 5 1 0 -1.435432 2.117982 0.604690 6 6 0 -1.386707 2.774169 2.709519 7 1 0 -1.453935 3.821838 2.434851 8 1 0 -2.019715 2.613940 3.575528 9 6 0 0.086382 2.466681 3.103193 10 1 0 0.341716 3.050224 3.981046 11 1 0 0.155879 1.416470 3.367386 12 6 0 1.056577 2.781610 1.989849 13 1 0 1.017817 2.133491 1.132236 14 6 0 1.911630 3.782237 2.008799 15 1 0 1.985903 4.448918 2.848558 16 1 0 2.575713 3.975980 1.187995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316331 0.000000 3 H 1.074791 2.093070 0.000000 4 H 1.073435 2.092191 1.824559 0.000000 5 H 2.070175 1.075667 3.040420 2.413485 0.000000 6 C 2.501982 1.509965 2.757223 3.484643 2.205280 7 H 3.244267 2.138335 3.579653 4.142032 2.500591 8 H 2.624925 2.132616 2.437668 3.694442 3.068100 9 C 3.519408 2.547080 3.768105 4.411367 2.946189 10 H 4.390334 3.464977 4.465491 5.354758 3.927736 11 H 3.392656 2.753683 3.520918 4.220956 3.264487 12 C 4.240567 3.080713 4.788974 4.914836 2.927316 13 H 3.993005 2.927316 4.708900 4.458889 2.509378 14 C 5.469755 4.240567 6.007481 6.151273 3.993005 15 H 6.007481 4.788974 6.407705 6.801413 4.708900 16 H 6.151273 4.914836 6.801413 6.709472 4.458889 6 7 8 9 10 6 C 0.000000 7 H 1.085160 0.000000 8 H 1.084594 1.755069 0.000000 9 C 1.555480 2.157708 2.163430 0.000000 10 H 2.163430 2.492081 2.435394 1.084594 0.000000 11 H 2.157708 3.040874 2.492081 1.085160 1.755069 12 C 2.547080 2.753683 3.464977 1.509965 2.132616 13 H 2.946189 3.264488 3.927736 2.205280 3.068100 14 C 3.519408 3.392656 4.390334 2.501982 2.624925 15 H 3.768105 3.520918 4.465491 2.757223 2.437668 16 H 4.411367 4.220956 5.354758 3.484643 3.694442 11 12 13 14 15 11 H 0.000000 12 C 2.138335 0.000000 13 H 2.500591 1.075667 0.000000 14 C 3.244267 1.316331 2.070175 0.000000 15 H 3.579653 2.093070 3.040420 1.074791 0.000000 16 H 4.142032 2.092191 2.413485 1.073435 1.824559 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 2.727772 -0.365739 -0.197012 2 6 0 1.510925 -0.438644 0.299672 3 1 0 3.166548 0.571425 -0.487486 4 1 0 3.338313 -1.238325 -0.331537 5 1 0 1.110653 -1.395815 0.583690 6 6 0 0.597440 0.747202 0.497941 7 1 0 0.199127 0.741694 1.507341 8 1 0 1.161479 1.664110 0.365722 9 6 0 -0.597440 0.747202 -0.497941 10 1 0 -1.161479 1.664110 -0.365722 11 1 0 -0.199127 0.741694 -1.507341 12 6 0 -1.510925 -0.438644 -0.299672 13 1 0 -1.110653 -1.395815 -0.583690 14 6 0 -2.727772 -0.365739 0.197012 15 1 0 -3.166548 0.571425 0.487486 16 1 0 -3.338313 -1.238325 0.331537 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406793 1.6560716 1.5525975 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 216.4656551919 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000134 0.000000 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=4722833. 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) = -231.691529909 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 -0.000078305 -0.000097925 0.000036631 2 6 0.000095296 0.000092262 0.000062321 3 1 -0.000039458 0.000038155 -0.000016491 4 1 0.000031941 -0.000015399 0.000002208 5 1 -0.000036363 0.000061457 -0.000013342 6 6 0.000181972 -0.000072302 -0.000021978 7 1 -0.000087998 0.000020870 -0.000020786 8 1 -0.000061280 0.000004942 -0.000035089 9 6 -0.000151053 0.000037645 -0.000120791 10 1 0.000069355 -0.000013994 -0.000002200 11 1 0.000086691 -0.000019404 0.000026823 12 6 -0.000120392 -0.000064134 0.000053573 13 1 0.000032661 -0.000057307 0.000030435 14 6 0.000066616 0.000111024 0.000017294 15 1 0.000038946 -0.000037580 0.000018874 16 1 -0.000028629 0.000011689 -0.000017484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181972 RMS 0.000064811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114958 RMS 0.000038438 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 3 4 5 6 DE= -2.75D-05 DEPred=-2.82D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.4000D+00 1.8231D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354237 trying DSYEV. Eigenvalues --- 0.00203 0.00237 0.00250 0.01253 0.01825 Eigenvalues --- 0.02681 0.02681 0.02771 0.03494 0.04003 Eigenvalues --- 0.04702 0.05361 0.05362 0.09106 0.09254 Eigenvalues --- 0.12672 0.12722 0.14567 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20667 0.21990 Eigenvalues --- 0.22000 0.22584 0.27558 0.28519 0.29900 Eigenvalues --- 0.37094 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37293 0.37390 Eigenvalues --- 0.53930 0.61241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.83960790D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.10549 0.09016 -0.00914 Iteration 1 RMS(Cart)= 0.00118618 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R2 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R3 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R4 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R5 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R6 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R7 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R8 2.93943 0.00000 0.00042 -0.00047 -0.00005 2.93938 R9 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R10 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R11 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R12 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R13 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R14 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R15 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 A1 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A2 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A3 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A4 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A5 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A6 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A7 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A8 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A9 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A10 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A11 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A12 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A13 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A14 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A15 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A16 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A17 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A18 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A19 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A20 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A21 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A22 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A23 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A24 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 D1 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D2 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D3 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D4 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D5 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D6 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D7 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D8 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D9 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D10 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D11 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D12 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D13 1.11234 0.00000 -0.00032 -0.00136 -0.00167 1.11067 D14 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D15 -3.13090 0.00002 -0.00032 -0.00124 -0.00156 -3.13246 D16 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D17 -0.93467 -0.00003 -0.00022 -0.00164 -0.00186 -0.93653 D18 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D19 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D20 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D21 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D22 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D23 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D24 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D25 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D26 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D27 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D28 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D29 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003098 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.490869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753112 0.944857 1.686579 2 6 0 -1.868159 1.912177 1.567637 3 1 0 -3.214243 0.710734 2.628762 4 1 0 -3.056974 0.348374 0.847455 5 1 0 -1.435454 2.119622 0.604920 6 6 0 -1.386911 2.773944 2.710158 7 1 0 -1.455394 3.821714 2.436039 8 1 0 -2.020218 2.612703 3.575776 9 6 0 0.086340 2.467182 3.103691 10 1 0 0.342196 3.051486 3.980901 11 1 0 0.156761 1.417240 3.368864 12 6 0 1.056222 2.781268 1.990015 13 1 0 1.017591 2.132130 1.133150 14 6 0 1.911489 3.781862 2.008143 15 1 0 1.986715 4.448524 2.847825 16 1 0 2.574970 3.975269 1.186778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.074785 2.093178 0.000000 4 H 1.073431 2.092229 1.824579 0.000000 5 H 2.070334 1.075681 3.040558 2.413601 0.000000 6 C 2.501955 1.509833 2.757282 3.484561 2.205112 7 H 3.243774 2.137950 3.578951 4.141588 2.500103 8 H 2.624482 2.132248 2.437216 3.694020 3.067745 9 C 3.519682 2.547069 3.768888 4.411391 2.946270 10 H 4.391210 3.465189 4.467175 5.355338 3.927551 11 H 3.394199 2.754938 3.522864 4.222330 3.266171 12 C 4.239753 3.079891 4.788735 4.913533 2.926553 13 H 3.991754 2.926553 4.708040 4.457072 2.509305 14 C 5.469050 4.239753 6.007506 6.149932 3.991754 15 H 6.007506 4.788735 6.408512 6.800845 4.708040 16 H 6.149932 4.913533 6.800845 6.707332 4.457072 6 7 8 9 10 6 C 0.000000 7 H 1.085197 0.000000 8 H 1.084606 1.754917 0.000000 9 C 1.555454 2.158115 2.163706 0.000000 10 H 2.163706 2.492224 2.436730 1.084606 0.000000 11 H 2.158115 3.041496 2.492224 1.085197 1.754917 12 C 2.547069 2.754938 3.465189 1.509833 2.132248 13 H 2.946270 3.266171 3.927551 2.205112 3.067745 14 C 3.519682 3.394199 4.391210 2.501955 2.624482 15 H 3.768888 3.522864 4.467175 2.757282 2.437216 16 H 4.411391 4.222330 5.355338 3.484561 3.694020 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 H 2.500103 1.075681 0.000000 14 C 3.243774 1.316433 2.070334 0.000000 15 H 3.578951 2.093178 3.040558 1.074785 0.000000 16 H 4.141588 2.092229 2.413601 1.073431 1.824579 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 2.727409 -0.366436 -0.197141 2 6 0 1.510489 -0.438506 0.299758 3 1 0 3.166992 0.570454 -0.487257 4 1 0 3.337208 -1.239508 -0.331842 5 1 0 1.109945 -1.395228 0.584957 6 6 0 0.597708 0.747784 0.497599 7 1 0 0.200489 0.743081 1.507474 8 1 0 1.162497 1.664149 0.364712 9 6 0 -0.597708 0.747784 -0.497599 10 1 0 -1.162497 1.664149 -0.364712 11 1 0 -0.200489 0.743081 -1.507474 12 6 0 -1.510489 -0.438506 -0.299758 13 1 0 -1.109945 -1.395228 -0.584957 14 6 0 -2.727409 -0.366436 0.197141 15 1 0 -3.166992 0.570454 0.487257 16 1 0 -3.337208 -1.239508 0.331842 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344887 1.6565136 1.5528027 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 216.4681081511 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530323 A.U. after 8 cycles NFock= 8 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 0.000007888 0.000015454 -0.000005720 2 6 -0.000027882 -0.000030958 0.000003355 3 1 0.000015023 -0.000004836 0.000000329 4 1 -0.000006056 0.000008555 -0.000005416 5 1 0.000003680 -0.000010012 0.000002800 6 6 0.000079931 -0.000021295 0.000012400 7 1 0.000001576 0.000015816 0.000006886 8 1 -0.000002135 0.000005868 0.000006161 9 6 -0.000075984 0.000016871 -0.000030632 10 1 -0.000001018 -0.000002335 0.000008395 11 1 -0.000005643 -0.000011258 0.000011894 12 6 0.000027148 0.000031782 0.000000044 13 1 -0.000003513 0.000009825 -0.000003574 14 6 -0.000006442 -0.000017074 -0.000000926 15 1 -0.000013419 0.000003039 -0.000007743 16 1 0.000006847 -0.000009443 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079931 RMS 0.000020376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077704 RMS 0.000012711 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 3 4 5 6 7 DE= -4.14D-07 DEPred=-5.49D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 6.67D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00259 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.03298 0.03507 0.04001 Eigenvalues --- 0.04699 0.05258 0.05359 0.09109 0.09430 Eigenvalues --- 0.12724 0.12727 0.14471 0.15939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20540 0.21990 Eigenvalues --- 0.22000 0.22252 0.27908 0.28519 0.31127 Eigenvalues --- 0.36987 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37288 0.37351 Eigenvalues --- 0.53930 0.62449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25455562D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92634 0.10430 -0.01355 -0.01967 0.00258 Iteration 1 RMS(Cart)= 0.00032453 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R2 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R3 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R4 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R5 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R6 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R7 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R8 2.93938 -0.00008 -0.00007 -0.00018 -0.00025 2.93913 R9 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R10 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R11 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R12 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R13 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R14 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R15 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 A1 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A2 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A3 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A4 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A5 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A6 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A7 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A8 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A9 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A10 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A11 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A12 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A13 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A14 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A15 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A16 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A17 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A18 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A19 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A20 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A21 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A22 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A23 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A24 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 D1 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D2 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D3 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D4 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D5 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D6 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D7 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D8 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D9 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D10 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D11 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D12 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D13 1.11067 0.00001 0.00029 0.00015 0.00045 1.11111 D14 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D15 -3.13246 -0.00001 0.00024 -0.00005 0.00019 -3.13227 D16 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D17 -0.93653 0.00001 0.00026 0.00017 0.00043 -0.93611 D18 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D19 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D20 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D21 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D22 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D23 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D24 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D25 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D26 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D27 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D28 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D29 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.041470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5555 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8494 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.869 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2813 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5369 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.4233 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.0376 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.8661 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.4489 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.3823 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9558 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3062 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7723 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7723 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3062 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3823 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9558 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4489 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8661 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0376 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4233 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8494 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.5294 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 1.0282 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.2459 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.1965 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -129.912 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -11.5386 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 109.4257 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 50.6278 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 169.0013 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -70.0344 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -175.0115 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -57.9202 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 63.6366 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4318 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4769 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.9202 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6595 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4318 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.0115 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0344 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4257 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0013 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5386 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6278 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.912 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0282 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1965 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5294 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753112 0.944857 1.686579 2 6 0 -1.868159 1.912177 1.567637 3 1 0 -3.214243 0.710734 2.628762 4 1 0 -3.056974 0.348374 0.847455 5 1 0 -1.435454 2.119622 0.604920 6 6 0 -1.386911 2.773944 2.710158 7 1 0 -1.455394 3.821714 2.436039 8 1 0 -2.020218 2.612703 3.575776 9 6 0 0.086340 2.467182 3.103691 10 1 0 0.342196 3.051486 3.980901 11 1 0 0.156761 1.417240 3.368864 12 6 0 1.056222 2.781268 1.990015 13 1 0 1.017591 2.132130 1.133150 14 6 0 1.911489 3.781862 2.008143 15 1 0 1.986715 4.448524 2.847825 16 1 0 2.574970 3.975269 1.186778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.074785 2.093178 0.000000 4 H 1.073431 2.092229 1.824579 0.000000 5 H 2.070334 1.075681 3.040558 2.413601 0.000000 6 C 2.501955 1.509833 2.757282 3.484561 2.205112 7 H 3.243774 2.137950 3.578951 4.141588 2.500103 8 H 2.624482 2.132248 2.437216 3.694020 3.067745 9 C 3.519682 2.547069 3.768888 4.411391 2.946270 10 H 4.391210 3.465189 4.467175 5.355338 3.927551 11 H 3.394199 2.754938 3.522864 4.222330 3.266171 12 C 4.239753 3.079891 4.788735 4.913533 2.926553 13 H 3.991754 2.926553 4.708040 4.457072 2.509305 14 C 5.469050 4.239753 6.007506 6.149932 3.991754 15 H 6.007506 4.788735 6.408512 6.800845 4.708040 16 H 6.149932 4.913533 6.800845 6.707332 4.457072 6 7 8 9 10 6 C 0.000000 7 H 1.085197 0.000000 8 H 1.084606 1.754917 0.000000 9 C 1.555454 2.158115 2.163706 0.000000 10 H 2.163706 2.492224 2.436730 1.084606 0.000000 11 H 2.158115 3.041496 2.492224 1.085197 1.754917 12 C 2.547069 2.754938 3.465189 1.509833 2.132248 13 H 2.946270 3.266171 3.927551 2.205112 3.067745 14 C 3.519682 3.394199 4.391210 2.501955 2.624482 15 H 3.768888 3.522864 4.467175 2.757282 2.437216 16 H 4.411391 4.222330 5.355338 3.484561 3.694020 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 H 2.500103 1.075681 0.000000 14 C 3.243774 1.316433 2.070334 0.000000 15 H 3.578951 2.093178 3.040558 1.074785 0.000000 16 H 4.141588 2.092229 2.413601 1.073431 1.824579 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 2.727409 -0.366436 -0.197141 2 6 0 1.510489 -0.438506 0.299758 3 1 0 3.166992 0.570454 -0.487257 4 1 0 3.337208 -1.239508 -0.331842 5 1 0 1.109945 -1.395228 0.584957 6 6 0 0.597708 0.747784 0.497599 7 1 0 0.200489 0.743081 1.507474 8 1 0 1.162497 1.664149 0.364712 9 6 0 -0.597708 0.747784 -0.497599 10 1 0 -1.162497 1.664149 -0.364712 11 1 0 -0.200489 0.743081 -1.507474 12 6 0 -1.510489 -0.438506 -0.299758 13 1 0 -1.109945 -1.395228 -0.584957 14 6 0 -2.727409 -0.366436 0.197141 15 1 0 -3.166992 0.570454 0.487257 16 1 0 -3.337208 -1.239508 0.331842 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344887 1.6565136 1.5528027 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09949 -1.05163 -0.97615 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53459 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45906 -0.37321 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34624 0.36228 0.37543 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45082 0.49783 0.52815 Alpha virt. eigenvalues -- 0.58399 0.61656 0.85087 0.89120 0.94307 Alpha virt. eigenvalues -- 0.94644 0.98752 1.01037 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09217 1.09382 1.11378 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20946 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39432 1.41412 1.43198 Alpha virt. eigenvalues -- 1.43666 1.45675 1.63142 1.64858 1.67817 Alpha virt. eigenvalues -- 1.72743 1.76908 1.99123 2.09017 2.35747 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196560 0.541315 0.399739 0.396480 -0.041772 -0.081041 2 C 0.541315 5.292946 -0.054862 -0.051304 0.398315 0.269553 3 H 0.399739 -0.054862 0.469890 -0.021695 0.002279 -0.001878 4 H 0.396480 -0.051304 -0.021695 0.466168 -0.001996 0.002588 5 H -0.041772 0.398315 0.002279 -0.001996 0.454042 -0.038321 6 C -0.081041 0.269553 -0.001878 0.002588 -0.038321 5.452853 7 H 0.001477 -0.046038 0.000056 -0.000060 -0.000701 0.382221 8 H 0.001129 -0.050738 0.002309 0.000060 0.002159 0.391612 9 C 0.000614 -0.089704 0.000052 -0.000067 -0.000602 0.249767 10 H -0.000035 0.003775 -0.000002 0.000001 -0.000032 -0.039378 11 H 0.001359 -0.000132 0.000085 -0.000012 0.000242 -0.048016 12 C 0.000114 0.000227 0.000000 0.000002 0.001727 -0.089704 13 H 0.000110 0.001727 0.000000 -0.000002 0.000276 -0.000602 14 C 0.000000 0.000114 0.000000 0.000000 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000002 0.000000 0.000000 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001477 0.001129 0.000614 -0.000035 0.001359 0.000114 2 C -0.046038 -0.050738 -0.089704 0.003775 -0.000132 0.000227 3 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 4 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 5 H -0.000701 0.002159 -0.000602 -0.000032 0.000242 0.001727 6 C 0.382221 0.391612 0.249767 -0.039378 -0.048016 -0.089704 7 H 0.503025 -0.022046 -0.048016 -0.000591 0.003400 -0.000132 8 H -0.022046 0.496387 -0.039378 -0.002235 -0.000591 0.003775 9 C -0.048016 -0.039378 5.452853 0.391612 0.382221 0.269553 10 H -0.000591 -0.002235 0.391612 0.496387 -0.022046 -0.050738 11 H 0.003400 -0.000591 0.382221 -0.022046 0.503025 -0.046038 12 C -0.000132 0.003775 0.269553 -0.050738 -0.046038 5.292946 13 H 0.000242 -0.000032 -0.038321 0.002159 -0.000701 0.398315 14 C 0.001359 -0.000035 -0.081041 0.001129 0.001477 0.541315 15 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054862 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051304 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 C 0.001727 0.000114 0.000000 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000002 0.000000 0.000000 0.000000 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000602 0.000614 0.000052 -0.000067 7 H 0.000242 0.001359 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038321 -0.081041 -0.001878 0.002588 10 H 0.002159 0.001129 0.002309 0.000060 11 H -0.000701 0.001477 0.000056 -0.000060 12 C 0.398315 0.541315 -0.054862 -0.051304 13 H 0.454042 -0.041772 0.002279 -0.001996 14 C -0.041772 5.196560 0.399739 0.396480 15 H 0.002279 0.399739 0.469890 -0.021695 16 H -0.001996 0.396480 -0.021695 0.466168 Mulliken charges: 1 1 C -0.416049 2 C -0.215196 3 H 0.204026 4 H 0.209838 5 H 0.224276 6 C -0.450252 7 H 0.225733 8 H 0.217624 9 C -0.450252 10 H 0.217624 11 H 0.225733 12 C -0.215196 13 H 0.224276 14 C -0.416049 15 H 0.204026 16 H 0.209838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 2 C 0.009080 6 C -0.006896 9 C -0.006896 12 C 0.009080 14 C -0.002184 Electronic spatial extent (au): = 815.8139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5657 ZZ= -41.5246 XY= 0.0000 XZ= -2.1789 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4107 ZZ= -2.5482 XY= 0.0000 XZ= -2.1789 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4846 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2941 YYZ= 0.0000 XYZ= -0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3110 YYYY= -147.3272 ZZZZ= -92.3646 XXXY= 0.0000 XXXZ= -35.2149 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2367 ZZZY= 0.0000 XXYY= -156.3632 XXZZ= -180.4042 YYZZ= -42.7062 XXYZ= 0.0000 YYXZ= -1.9414 ZZXY= 0.0000 N-N= 2.164681081511D+02 E-N=-9.711231001717D+02 KE= 2.312813125431D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RHF|3-21G|C6H10|OC113|01-Mar-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-2.7531120981,0.9448571722,1.6865793689|C,-1.8681594 099,1.9121773217,1.5676367389|H,-3.2142430786,0.71073377,2.6287615044| H,-3.0569742287,0.3483741962,0.8474553458|H,-1.4354537943,2.1196217157 ,0.6049200891|C,-1.3869105237,2.7739439938,2.7101577928|H,-1.455394333 5,3.8217142726,2.4360393248|H,-2.020217747,2.6127031065,3.5757755652|C ,0.0863397739,2.4671820299,3.1036905017|H,0.3421956357,3.0514855666,3. 980900822|H,0.1567608085,1.4172404304,3.3688641041|C,1.0562224089,2.78 12683663,1.9900145638|H,1.0175909703,2.1321298063,1.1331496876|C,1.911 4891589,3.7818617112,2.0081426066|H,1.9867146207,4.4485235288,2.847824 6152|H,2.5749700971,3.9752694917,1.186778049||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6915303|RMSD=3.251e-009|RMSF=2.038e-005|Dipole=-0.0 103788,0.011633,0.0479229|Quadrupole=-1.3692692,-0.0052015,1.3744707,1 .5560472,-1.062434,0.7733311|PG=C01 [X(C6H10)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 14:40:36 2016.