Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5496. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.31427 2.53573 -0.4428 C 0.76799 1.25915 -0.47508 H 0.38183 3.14978 -1.31646 H -0.11153 2.92961 0.45634 H 1.19379 0.86527 -1.37422 C 0.67075 0.37538 0.78234 H 1.47376 -0.33178 0.78423 H 0.73456 0.98985 1.65598 C -0.67407 -0.375 0.77963 H -0.74163 -0.98905 1.65329 H -1.47707 0.33216 0.77774 C -0.76591 -1.25938 -0.47776 C -0.31234 -2.53595 -0.44291 H -1.18785 -0.86594 -1.37891 H -0.37615 -3.15043 -1.31655 H 0.1096 -2.92939 0.45824 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) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 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) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 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 0.314269 2.535732 -0.442801 2 6 0 0.767988 1.259149 -0.475079 3 1 0 0.381831 3.149782 -1.316459 4 1 0 -0.111529 2.929609 0.456341 5 1 0 1.193786 0.865271 -1.374221 6 6 0 0.670750 0.375376 0.782336 7 1 0 1.473757 -0.331784 0.784230 8 1 0 0.734565 0.989851 1.655976 9 6 0 -0.674066 -0.375000 0.779634 10 1 0 -0.741628 -0.989049 1.653292 11 1 0 -1.477074 0.332160 0.777740 12 6 0 -0.765912 -1.259384 -0.477755 13 6 0 -0.312336 -2.535951 -0.442911 14 1 0 -1.187849 -0.865945 -1.378907 15 1 0 -0.376152 -3.150426 -1.316551 16 1 0 0.109600 -2.929391 0.458241 --------------------------------------------------------------------- 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 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 3.327561 2.148263 4.210284 3.641061 2.483995 8 H 2.640315 2.148263 3.691218 2.432624 3.067328 9 C 3.308098 2.514809 4.234691 3.367701 3.109057 10 H 4.234691 3.444314 5.216465 4.145552 4.043534 11 H 3.091012 2.732978 3.972429 2.952076 3.471114 12 C 3.946000 2.948875 4.632654 4.341477 3.026256 13 C 5.110244 3.946000 5.794179 5.542682 3.834586 14 H 3.834586 3.026256 4.312059 4.351187 2.944369 15 H 5.794179 4.632654 6.345641 6.338770 4.312059 16 H 5.542682 4.341477 6.338770 5.863172 4.351187 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 C 3.308098 3.091012 4.234691 2.509019 2.640315 14 H 3.109057 3.471114 4.043534 2.272510 3.067328 15 H 4.234691 3.972429 5.216465 3.490808 3.691218 16 H 3.367701 2.952076 4.145553 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641061 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041884 2.554779 -0.415471 2 6 0 0.628702 1.333679 -0.449031 3 1 0 0.041884 3.172544 -1.289122 4 1 0 -0.421440 2.901135 0.484678 5 1 0 1.092026 0.987323 -1.349181 6 6 0 0.628702 0.444560 0.808373 7 1 0 1.502354 -0.173205 0.808373 8 1 0 0.628702 1.062324 1.682025 9 6 0 -0.628702 -0.444560 0.808373 10 1 0 -0.628702 -1.062324 1.682025 11 1 0 -1.502354 0.173205 0.808373 12 6 0 -0.628702 -1.333679 -0.449031 13 6 0 -0.041884 -2.554779 -0.415471 14 1 0 -1.092026 -0.987323 -1.349181 15 1 0 -0.041884 -3.172544 -1.289122 16 1 0 0.421440 -2.901135 0.484678 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248803 1.8528589 1.7493310 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2057050967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.65D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.682482817 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 0.394367 0.400076 -0.039684 -0.090496 2 C 0.523951 5.314278 -0.050313 -0.054184 0.399266 0.278371 3 H 0.394367 -0.050313 0.463304 -0.018973 -0.001248 0.002491 4 H 0.400076 -0.054184 -0.018973 0.465065 0.001942 -0.001953 5 H -0.039684 0.399266 -0.001248 0.001942 0.437617 -0.030615 6 C -0.090496 0.278371 0.002491 -0.001953 -0.030615 5.456798 7 H 0.002709 -0.042345 -0.000053 0.000056 -0.001140 0.384401 8 H -0.000614 -0.043628 0.000047 0.001569 0.001665 0.389011 9 C 0.000750 -0.100187 -0.000052 0.000207 0.000431 0.244121 10 H -0.000038 0.004395 0.000001 -0.000005 -0.000023 -0.042389 11 H 0.002718 -0.001200 -0.000019 0.000355 0.000100 -0.045012 12 C 0.000134 -0.003885 -0.000001 -0.000001 0.001773 -0.100187 13 C 0.000005 0.000134 0.000000 0.000000 0.000191 0.000750 14 H 0.000191 0.001773 -0.000001 -0.000001 -0.000006 0.000431 15 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 -0.000052 16 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 0.000207 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 -0.000053 0.000047 -0.000052 0.000001 -0.000019 -0.000001 4 H 0.000056 0.001569 0.000207 -0.000005 0.000355 -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 C 0.002718 -0.000038 -0.090496 -0.000614 0.002709 0.523951 14 H 0.000100 -0.000023 -0.030615 0.001665 -0.001140 0.399266 15 H -0.000019 0.000001 0.002491 0.000047 -0.000053 -0.050313 16 H 0.000355 -0.000005 -0.001953 0.001569 0.000056 -0.054184 13 14 15 16 1 C 0.000005 0.000191 0.000000 0.000000 2 C 0.000134 0.001773 -0.000001 -0.000001 3 H 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 5 H 0.000191 -0.000006 -0.000001 -0.000001 6 C 0.000750 0.000431 -0.000052 0.000207 7 H 0.002718 0.000100 -0.000019 0.000355 8 H -0.000038 -0.000023 0.000001 -0.000005 9 C -0.090496 -0.030615 0.002491 -0.001953 10 H -0.000614 0.001665 0.000047 0.001569 11 H 0.002709 -0.001140 -0.000053 0.000056 12 C 0.523951 0.399266 -0.050313 -0.054184 13 C 5.227702 -0.039684 0.394367 0.400076 14 H -0.039684 0.437617 -0.001248 0.001942 15 H 0.394367 -0.001248 0.463304 -0.018973 16 H 0.400076 0.001942 -0.018973 0.465065 Mulliken charges: 1 1 C -0.421773 2 C -0.226425 3 H 0.210450 4 H 0.205848 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 C -0.421773 14 H 0.229734 15 H 0.210450 16 H 0.205848 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 13 C -0.005475 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1270 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9852 YY= -39.5556 ZZ= -36.6455 XY= -2.4618 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9231 YY= -0.4935 ZZ= 2.4166 XY= -2.4618 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4727 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0581 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7794 XYZ= -2.6698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.0693 YYYY= -749.3821 ZZZZ= -156.7864 XXXY= -48.1636 XXXZ= 0.0000 YYYX= -68.8483 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.0435 XXZZ= -47.6301 YYZZ= -137.9375 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.2579 N-N= 2.182057050967D+02 E-N=-9.745354808649D+02 KE= 2.311267435530D+02 Symmetry A KE= 1.166428972935D+02 Symmetry B KE= 1.144838462596D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019812636 -0.050195341 -0.008209088 2 6 -0.016201294 0.046738604 0.022357370 3 1 -0.003065403 0.004947547 0.000715771 4 1 -0.000715665 0.005433922 0.000195974 5 1 0.000574833 -0.004185995 -0.000341660 6 6 -0.005411381 0.009226362 -0.024587635 7 1 0.006533707 -0.006881483 0.002255196 8 1 0.002591993 0.006106677 0.007620181 9 6 0.005516773 -0.009238323 -0.024559707 10 1 -0.002624657 -0.006102970 0.007611966 11 1 -0.006543312 0.006882573 0.002223804 12 6 0.016105210 -0.046727699 0.022449396 13 6 -0.019777194 0.050191319 -0.008318417 14 1 -0.000573358 0.004185828 -0.000346159 15 1 0.003062300 -0.004947195 0.000731319 16 1 0.000714813 -0.005433825 0.000201687 ------------------------------------------------------------------- Cartesian Forces: Max 0.050195341 RMS 0.016986436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043045367 RMS 0.008855682 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=-1.37767923D-02 EMin= 2.36823456D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884463 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 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 11. 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 0.00206 0.00000 0.00534 0.00534 2.02735 R3 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 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 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R13 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R14 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 A1 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A2 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 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 0.01272 0.00000 0.05441 0.05430 2.14870 A20 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A21 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A22 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A23 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 D2 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D3 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D4 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 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 0.00120 0.00000 0.02746 0.02736 1.59815 D21 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D22 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D23 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D24 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D25 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D26 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D27 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 D28 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 D29 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.144324 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341213 2.558663 -0.454753 2 6 0 0.765167 1.314952 -0.445893 3 1 0 0.399885 3.161832 -1.340021 4 1 0 -0.074682 3.005969 0.427883 5 1 0 1.185691 0.891504 -1.337405 6 6 0 0.659935 0.409599 0.772464 7 1 0 1.488863 -0.287184 0.785665 8 1 0 0.713514 1.025371 1.662423 9 6 0 -0.663209 -0.409227 0.769826 10 1 0 -0.720605 -1.024566 1.659846 11 1 0 -1.492186 0.287561 0.779133 12 6 0 -0.763216 -1.315173 -0.448531 13 6 0 -0.339229 -2.558888 -0.454966 14 1 0 -1.179912 -0.892160 -1.342044 15 1 0 -0.394105 -3.162488 -1.340184 16 1 0 0.072876 -3.005764 0.429663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314014 0.000000 3 H 1.072825 2.084193 0.000000 4 H 1.073358 2.080474 1.837115 0.000000 5 H 2.066794 1.072819 2.402475 3.029149 0.000000 6 C 2.495220 1.521556 3.479225 2.720208 2.227150 7 H 3.309771 2.146465 4.195250 3.662995 2.447171 8 H 2.640459 2.128737 3.698309 2.463353 3.039710 9 C 3.364050 2.547749 4.281832 3.482363 3.090429 10 H 4.294010 3.480661 5.270733 4.263820 4.035939 11 H 3.168869 2.766200 4.041309 3.085844 3.466338 12 C 4.028202 3.041960 4.710747 4.462560 3.075347 13 C 5.162590 4.028202 5.835774 5.640660 3.874182 14 H 3.874182 3.075347 4.350932 4.421490 2.962693 15 H 5.835774 4.710747 6.373966 6.424792 4.350932 16 H 5.640660 4.462560 6.424792 6.013543 4.421490 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 C 3.364050 3.168869 4.294010 2.495220 2.640459 14 H 3.090429 3.466338 4.035939 2.227150 3.039710 15 H 4.281832 4.041309 5.270733 3.479225 3.698309 16 H 3.482363 3.085844 4.263820 2.720208 2.463353 11 12 13 14 15 11 H 0.000000 12 C 2.146465 0.000000 13 C 3.309771 1.314014 0.000000 14 H 2.447171 1.072819 2.066794 0.000000 15 H 4.195250 2.084193 1.072825 2.402475 0.000000 16 H 3.662995 2.080474 1.073358 3.029149 1.837115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049966 2.580812 -0.429074 2 6 0 0.611271 1.392741 -0.421427 3 1 0 0.038444 3.186751 -1.314319 4 1 0 -0.411741 2.978447 0.454560 5 1 0 1.074872 1.019332 -1.313941 6 6 0 0.611271 0.481296 0.796933 7 1 0 1.513406 -0.117727 0.808187 8 1 0 0.597100 1.099185 1.686924 9 6 0 -0.611271 -0.481296 0.796933 10 1 0 -0.597100 -1.099185 1.686924 11 1 0 -1.513406 0.117727 0.808187 12 6 0 -0.611271 -1.392741 -0.421427 13 6 0 -0.049966 -2.580812 -0.429074 14 1 0 -1.074872 -1.019332 -1.313941 15 1 0 -0.038444 -3.186751 -1.314319 16 1 0 0.411741 -2.978447 0.454560 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107019 1.7992735 1.6988083 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1138577245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003523 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. 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=1 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 0.001008900 0.000203005 -0.001113364 2 6 -0.001553563 -0.004420138 0.004334848 3 1 -0.000655629 0.002131079 0.001101213 4 1 -0.000924379 0.002950818 -0.000486046 5 1 -0.000088582 -0.002490865 -0.000877269 6 6 0.000831315 0.001404823 -0.005916587 7 1 0.000959541 0.000252912 0.000929768 8 1 -0.001323122 -0.001890667 0.002024146 9 6 -0.000805934 -0.001407703 -0.005919414 10 1 0.001314430 0.001891654 0.002028882 11 1 -0.000963520 -0.000252460 0.000925767 12 6 0.001534962 0.004422249 0.004339319 13 6 -0.001004116 -0.000203548 -0.001117582 14 1 0.000092347 0.002490438 -0.000878093 15 1 0.000650898 -0.002130542 0.001105052 16 1 0.000926452 -0.002951054 -0.000480641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919414 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 0.005189770 RMS 0.001774665 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=-2.05231042D-03 EMin= 2.34384768D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221457 RMS(Int)= 0.00343380 Iteration 2 RMS(Cart)= 0.00611857 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 15. 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 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R3 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 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 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R13 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R14 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R15 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 A1 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A2 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 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 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A20 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A21 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A22 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A23 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A24 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 D1 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D2 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D3 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 D4 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 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 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D21 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38067 D22 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D23 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D24 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D25 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D26 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D27 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D28 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D29 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.313486 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367289 2.615664 -0.441182 2 6 0 0.698614 1.342740 -0.451443 3 1 0 0.404576 3.219382 -1.327993 4 1 0 0.053892 3.112810 0.459420 5 1 0 1.019931 0.880901 -1.368052 6 6 0 0.639469 0.438183 0.760301 7 1 0 1.500397 -0.221998 0.773920 8 1 0 0.660657 1.037734 1.665018 9 6 0 -0.642691 -0.437817 0.757765 10 1 0 -0.667760 -1.036928 1.662674 11 1 0 -1.503669 0.222369 0.767370 12 6 0 -0.696639 -1.342964 -0.453781 13 6 0 -0.365363 -2.615882 -0.441480 14 1 0 -1.014022 -0.881572 -1.371985 15 1 0 -0.398847 -3.220033 -1.328148 16 1 0 -0.055832 -3.112590 0.460700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315377 0.000000 3 H 1.073453 2.092029 0.000000 4 H 1.075386 2.092483 1.824605 0.000000 5 H 2.072301 1.075505 2.418421 3.042088 0.000000 6 C 2.501813 1.513289 3.485860 2.754462 2.206952 7 H 3.288271 2.143076 4.178751 3.648592 2.456680 8 H 2.648019 2.138662 3.712584 2.475393 3.058298 9 C 3.432387 2.536072 4.338463 3.630591 3.003736 10 H 4.340387 3.463998 5.311325 4.380516 3.963795 11 H 3.269395 2.755138 4.124807 3.297799 3.370793 12 C 4.099126 3.026506 4.774089 4.609897 2.954332 13 C 5.282599 4.099126 5.952229 5.814233 3.873638 14 H 3.873638 2.954332 4.339606 4.522120 2.691336 15 H 5.952229 4.774089 6.489342 6.595852 4.339606 16 H 5.814233 4.609897 6.595852 6.226366 4.522120 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 C 3.432387 3.269395 4.340387 2.501813 2.648019 14 H 3.003736 3.370793 3.963795 2.206952 3.058298 15 H 4.338463 4.124807 5.311325 3.485860 3.712584 16 H 3.630591 3.297799 4.380516 2.754462 2.475393 11 12 13 14 15 11 H 0.000000 12 C 2.143076 0.000000 13 C 3.288271 1.315377 0.000000 14 H 2.456680 1.075505 2.072301 0.000000 15 H 4.178751 2.092029 1.073453 2.418421 0.000000 16 H 3.648592 2.092483 1.075386 3.042088 1.824605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202464 2.633528 -0.414680 2 6 0 0.612514 1.383749 -0.425961 3 1 0 0.200113 3.238494 -1.301422 4 1 0 -0.139388 3.110061 0.486713 5 1 0 0.960035 0.942951 -1.343370 6 6 0 0.612514 0.477132 0.785687 7 1 0 1.512970 -0.128068 0.797299 8 1 0 0.598217 1.076738 1.690502 9 6 0 -0.612514 -0.477132 0.785687 10 1 0 -0.598217 -1.076738 1.690502 11 1 0 -1.512970 0.128068 0.797299 12 6 0 -0.612514 -1.383749 -0.425961 13 6 0 -0.202464 -2.633528 -0.414680 14 1 0 -0.960035 -0.942951 -1.343370 15 1 0 -0.200113 -3.238494 -1.301422 16 1 0 0.139388 -3.110061 0.486713 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481043 1.7488814 1.6396784 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6079381071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.000000 0.000000 0.022558 Ang= 2.59 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. 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=1 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 0.000548989 0.001702207 0.000301795 2 6 0.001003447 -0.001726685 0.001267783 3 1 -0.000159673 -0.000076953 -0.000065356 4 1 -0.000119073 -0.000187461 -0.000282431 5 1 -0.000689232 0.000025642 -0.000245488 6 6 0.000726701 0.001308770 -0.000409841 7 1 0.000093237 0.000751771 -0.000041537 8 1 -0.000493478 -0.000442599 -0.000523302 9 6 -0.000724938 -0.001308970 -0.000412317 10 1 0.000495718 0.000442345 -0.000521396 11 1 -0.000093059 -0.000751791 -0.000041570 12 6 -0.001008874 0.001727301 0.001262627 13 6 -0.000550280 -0.001702061 0.000300267 14 1 0.000690278 -0.000025761 -0.000242517 15 1 0.000159951 0.000076922 -0.000064709 16 1 0.000120284 0.000187324 -0.000282009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727301 RMS 0.000743979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516355 RMS 0.000498053 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=-4.61271298D-04 EMin= 2.08876018D-03 Quartic linear search produced a step of 0.36656. Iteration 1 RMS(Cart)= 0.09668565 RMS(Int)= 0.00335083 Iteration 2 RMS(Cart)= 0.00517170 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 10. 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 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R3 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 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 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R13 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R14 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R15 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 A1 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A2 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 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 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A20 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A21 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A22 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A23 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A24 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 D1 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D2 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D3 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D4 0.03372 -0.00015 -0.00165 -0.00349 -0.00514 0.02857 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 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D21 -1.38067 0.00024 0.04953 0.09118 0.14073 -1.23994 D22 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D23 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D24 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D25 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D26 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D27 0.03372 -0.00015 -0.00165 -0.00349 -0.00514 0.02857 D28 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D29 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.315134 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404523 2.680166 -0.410726 2 6 0 0.645284 1.386736 -0.460668 3 1 0 0.403345 3.293019 -1.292181 4 1 0 0.193991 3.184220 0.515267 5 1 0 0.853335 0.919422 -1.407086 6 6 0 0.621487 0.466499 0.736176 7 1 0 1.511447 -0.153581 0.741053 8 1 0 0.618575 1.054160 1.647858 9 6 0 -0.624606 -0.466145 0.733731 10 1 0 -0.625605 -1.053362 1.645703 11 1 0 -1.514578 0.153936 0.734490 12 6 0 -0.643271 -1.386965 -0.462756 13 6 0 -0.402727 -2.680370 -0.411152 14 1 0 -0.847260 -0.920111 -1.410285 15 1 0 -0.397770 -3.293652 -1.292296 16 1 0 -0.196169 -3.183973 0.515980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316594 0.000000 3 H 1.073571 2.093768 0.000000 4 H 1.075108 2.094532 1.822782 0.000000 5 H 2.072290 1.075814 2.418607 3.042941 0.000000 6 C 2.502554 1.509913 3.485833 2.759993 2.202831 7 H 3.252998 2.137042 4.152226 3.595495 2.489769 8 H 2.632011 2.134760 3.701708 2.449529 3.066912 9 C 3.502594 2.544087 4.392303 3.747399 2.947406 10 H 4.385122 3.464973 5.346113 4.461695 3.924112 11 H 3.372878 2.759203 4.199960 3.485669 3.283188 12 C 4.200254 3.058398 4.866786 4.749028 2.907062 13 C 5.420978 4.200254 6.091580 5.967222 3.940568 14 H 3.940568 2.907062 4.396411 4.651612 2.505178 15 H 6.091580 4.866786 6.635211 6.751318 4.396411 16 H 5.967222 4.749028 6.751318 6.380134 4.651612 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 C 3.502594 3.372878 4.385122 2.502554 2.632011 14 H 2.947406 3.283188 3.924112 2.202831 3.066912 15 H 4.392303 4.199960 5.346113 3.485833 3.701708 16 H 3.747399 3.485669 4.461695 2.759993 2.449529 11 12 13 14 15 11 H 0.000000 12 C 2.137042 0.000000 13 C 3.252998 1.316594 0.000000 14 H 2.489769 1.075814 2.072290 0.000000 15 H 4.152226 2.093768 1.073571 2.418607 0.000000 16 H 3.595495 2.094532 1.075108 3.042941 1.822782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341719 2.688862 -0.383682 2 6 0 0.612131 1.401337 -0.434455 3 1 0 0.324516 3.301696 -1.264983 4 1 0 0.121612 3.187748 0.542883 5 1 0 0.828866 0.939127 -1.381431 6 6 0 0.612131 0.480564 0.762213 7 1 0 1.516159 -0.118832 0.765031 8 1 0 0.597629 1.067824 1.674042 9 6 0 -0.612131 -0.480564 0.762213 10 1 0 -0.597629 -1.067824 1.674042 11 1 0 -1.516159 0.118832 0.765031 12 6 0 -0.612131 -1.401337 -0.434455 13 6 0 -0.341719 -2.688862 -0.383682 14 1 0 -0.828866 -0.939127 -1.381431 15 1 0 -0.324516 -3.301696 -1.264983 16 1 0 -0.121612 -3.187748 0.542883 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394178 1.6816787 1.5739827 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7637262598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.000000 0.000000 0.018097 Ang= 2.07 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. 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) = -231.691480612 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000330108 0.000221678 0.000010728 2 6 -0.001129277 0.000148817 0.000008792 3 1 0.000596932 -0.000255762 -0.000098345 4 1 0.000141982 -0.000411905 0.000032526 5 1 0.000253316 0.000520293 0.000006094 6 6 0.000056145 -0.000000020 0.000054811 7 1 0.000157453 -0.000324123 0.000106377 8 1 -0.000211731 0.000038207 -0.000121965 9 6 -0.000056379 0.000000046 0.000054570 10 1 0.000212252 -0.000038267 -0.000121037 11 1 -0.000157908 0.000324175 0.000105543 12 6 0.001129228 -0.000148812 0.000013707 13 6 0.000330059 -0.000221672 0.000012252 14 1 -0.000253340 -0.000520290 0.000005261 15 1 -0.000596505 0.000255713 -0.000101029 16 1 -0.000142119 0.000411921 0.000031716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129277 RMS 0.000330493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000774830 RMS 0.000316946 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=-2.45507686D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02707 -0.02707 Iteration 1 RMS(Cart)= 0.04708564 RMS(Int)= 0.00051502 Iteration 2 RMS(Cart)= 0.00117425 RMS(Int)= 0.00004796 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004796 ClnCor: largest displacement from symmetrization is 7.40D-09 for atom 10. 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 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R3 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 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 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R13 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R14 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R15 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 A1 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A2 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 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 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A20 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A21 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A22 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A23 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A24 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 D1 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D2 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D3 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D4 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D5 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 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 0.00384 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 0.02584 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 0.02584 0.02640 1.11778 D19 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D20 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D21 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D22 -0.23755 0.00027 0.00366 0.05067 0.05435 -0.18320 D23 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D24 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 D25 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D26 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D27 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D28 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D29 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.102103 0.001800 NO RMS Displacement 0.046395 0.001200 NO Predicted change in Energy=-7.806410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414003 2.715215 -0.386038 2 6 0 0.617471 1.417398 -0.467666 3 1 0 0.425393 3.347050 -1.253830 4 1 0 0.238104 3.203923 0.554888 5 1 0 0.807293 0.969737 -1.427085 6 6 0 0.614210 0.476158 0.712466 7 1 0 1.513981 -0.130319 0.704970 8 1 0 0.606331 1.051043 1.631903 9 6 0 -0.617227 -0.475816 0.710057 10 1 0 -0.613292 -1.050253 1.629799 11 1 0 -1.516957 0.130657 0.698407 12 6 0 -0.615428 -1.417630 -0.469620 13 6 0 -0.412313 -2.715406 -0.386489 14 1 0 -0.801133 -0.970437 -1.430062 15 1 0 -0.419982 -3.347664 -1.254014 16 1 0 -0.240452 -3.203657 0.555421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316203 0.000000 3 H 1.073503 2.092487 0.000000 4 H 1.074764 2.093133 1.824013 0.000000 5 H 2.070059 1.075601 2.414017 3.040359 0.000000 6 C 2.502033 1.509521 3.484823 2.758077 2.204219 7 H 3.239956 2.138746 4.136909 3.573172 2.501038 8 H 2.622698 2.131322 3.692133 2.435251 3.066661 9 C 3.528106 2.548680 4.422467 3.781025 2.947246 10 H 4.392913 3.464598 5.360080 4.469712 3.929754 11 H 3.403611 2.751583 4.234281 3.542005 3.259434 12 C 4.259943 3.091509 4.939683 4.810082 2.939456 13 C 5.493127 4.259943 6.181214 6.028905 4.018777 14 H 4.018777 2.939456 4.491783 4.737649 2.520183 15 H 6.181214 4.939683 6.747878 6.828506 4.491783 16 H 6.028905 4.810082 6.828506 6.425426 4.737649 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 1.509521 2.131322 13 C 3.528106 3.403611 4.392913 2.502033 2.622698 14 H 2.947246 3.259434 3.929754 2.204219 3.066661 15 H 4.422467 4.234281 5.360080 3.484823 3.692133 16 H 3.781025 3.542005 4.469712 2.758077 2.435251 11 12 13 14 15 11 H 0.000000 12 C 2.138746 0.000000 13 C 3.239956 1.316203 0.000000 14 H 2.501038 1.075601 2.070059 0.000000 15 H 4.136909 2.092487 1.073503 2.414017 0.000000 16 H 3.573172 2.093133 1.074764 3.040359 1.824013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411052 2.715630 -0.357713 2 6 0 0.615350 1.417992 -0.440093 3 1 0 0.420091 3.347684 -1.225374 4 1 0 0.236792 3.203975 0.583707 5 1 0 0.803462 0.970710 -1.400026 6 6 0 0.615350 0.476464 0.739814 7 1 0 1.515573 -0.129313 0.730241 8 1 0 0.608997 1.051121 1.659406 9 6 0 -0.615350 -0.476464 0.739814 10 1 0 -0.608997 -1.051121 1.659406 11 1 0 -1.515573 0.129313 0.730241 12 6 0 -0.615350 -1.417992 -0.440093 13 6 0 -0.411052 -2.715630 -0.357713 14 1 0 -0.803462 -0.970710 -1.400026 15 1 0 -0.420091 -3.347684 -1.225374 16 1 0 -0.236792 -3.203975 0.583707 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876789 1.6434250 1.5422259 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2991220635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 0.009563 Ang= 1.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. 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=1 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 0.000300967 0.000439972 0.000102799 2 6 0.001451724 -0.000265521 -0.000075687 3 1 -0.000342976 -0.000183632 -0.000073595 4 1 -0.000257510 -0.000098668 0.000031373 5 1 -0.000536086 -0.000065693 -0.000222864 6 6 -0.001281107 -0.000180729 0.000254061 7 1 0.000058154 0.000036065 -0.000163259 8 1 0.000117232 0.000131992 0.000146168 9 6 0.001280005 0.000180854 0.000259465 10 1 -0.000117858 -0.000131921 0.000145728 11 1 -0.000057453 -0.000036144 -0.000163490 12 6 -0.001451386 0.000265482 -0.000082042 13 6 -0.000301406 -0.000439922 0.000101721 14 1 0.000537037 0.000065585 -0.000220595 15 1 0.000343289 0.000183596 -0.000072212 16 1 0.000257373 0.000098684 0.000032430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451724 RMS 0.000450737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543317 RMS 0.000196499 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=-1.10467668D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45036 -0.03007 Iteration 1 RMS(Cart)= 0.01475026 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00012998 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 ClnCor: largest displacement from symmetrization is 7.23D-10 for atom 14. 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 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R3 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 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 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R13 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R14 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R15 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 A1 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A2 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 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 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A20 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A21 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A22 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A23 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A24 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 D1 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D2 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D3 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D4 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D5 -2.24960 -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 -0.00518 0.00301 -0.00215 0.88343 D9 2.95199 0.00015 -0.00495 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 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D21 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D22 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D23 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D24 -2.24960 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D25 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D26 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D27 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D28 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D29 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.034743 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411977 2.703703 -0.393559 2 6 0 0.627411 1.407126 -0.465686 3 1 0 0.417676 3.328665 -1.266286 4 1 0 0.223722 3.196081 0.543083 5 1 0 0.817928 0.953721 -1.422341 6 6 0 0.616209 0.472700 0.720365 7 1 0 1.512538 -0.138981 0.716928 8 1 0 0.610036 1.052237 1.637122 9 6 0 -0.619260 -0.472354 0.717946 10 1 0 -0.617020 -1.051444 1.635002 11 1 0 -1.515566 0.139325 0.710367 12 6 0 -0.625377 -1.407357 -0.467688 13 6 0 -0.410255 -2.703899 -0.394006 14 1 0 -0.811788 -0.954418 -1.425371 15 1 0 -0.412212 -3.329285 -1.266446 16 1 0 -0.226019 -3.195821 0.543675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316331 0.000000 3 H 1.073435 2.092191 0.000000 4 H 1.074791 2.093070 1.824559 0.000000 5 H 2.070175 1.075667 2.413485 3.040420 0.000000 6 C 2.501982 1.509965 3.484643 2.757223 2.205280 7 H 3.244267 2.138335 4.142032 3.579653 2.500591 8 H 2.624925 2.132616 3.694442 2.437668 3.068100 9 C 3.519408 2.547080 4.411367 3.768105 2.946189 10 H 4.390334 3.464977 5.354758 4.465491 3.927736 11 H 3.392656 2.753683 4.220956 3.520918 3.264488 12 C 4.240567 3.080713 4.914836 4.788974 2.927316 13 C 5.469755 4.240567 6.151273 6.007481 3.993005 14 H 3.993005 2.927316 4.458889 4.708900 2.509378 15 H 6.151273 4.914836 6.709472 6.801413 4.458889 16 H 6.007481 4.788974 6.801413 6.407705 4.708900 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 C 3.519408 3.392656 4.390334 2.501982 2.624925 14 H 2.946189 3.264488 3.927736 2.205280 3.068100 15 H 4.411367 4.220956 5.354758 3.484643 3.694442 16 H 3.768105 3.520918 4.465491 2.757223 2.437668 11 12 13 14 15 11 H 0.000000 12 C 2.138335 0.000000 13 C 3.244267 1.316331 0.000000 14 H 2.500591 1.075667 2.070175 0.000000 15 H 4.142032 2.092191 1.073435 2.413485 0.000000 16 H 3.579653 2.093070 1.074791 3.040420 1.824559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386053 2.707493 -0.365739 2 6 0 0.613332 1.412983 -0.438644 3 1 0 0.384089 3.332676 -1.238325 4 1 0 0.195256 3.197897 0.571425 5 1 0 0.805987 0.961577 -1.395815 6 6 0 0.613332 0.478229 0.747202 7 1 0 1.515280 -0.125123 0.741694 8 1 0 0.603759 1.057479 1.664110 9 6 0 -0.613332 -0.478229 0.747202 10 1 0 -0.603759 -1.057479 1.664110 11 1 0 -1.515280 0.125123 0.741694 12 6 0 -0.613332 -1.412983 -0.438644 13 6 0 -0.386053 -2.707493 -0.365739 14 1 0 -0.805987 -0.961577 -1.395815 15 1 0 -0.384089 -3.332676 -1.238325 16 1 0 -0.195256 -3.197897 0.571425 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406791 1.6560716 1.5525975 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4656555056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003612 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. 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=1 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 -0.000036263 0.000122272 0.000028249 2 6 -0.000008915 -0.000132980 0.000060950 3 1 -0.000031240 -0.000014856 -0.000008096 4 1 0.000056944 0.000006342 0.000001373 5 1 0.000071234 -0.000010916 0.000009143 6 6 -0.000155885 -0.000094035 -0.000075379 7 1 0.000074794 0.000054829 0.000003321 8 1 0.000051445 0.000044539 -0.000019507 9 6 0.000156207 0.000093998 -0.000074755 10 1 -0.000051361 -0.000044549 -0.000019706 11 1 -0.000074807 -0.000054828 0.000003027 12 6 0.000008653 0.000133010 0.000060923 13 6 0.000036142 -0.000122258 0.000028464 14 1 -0.000071272 0.000010920 0.000008832 15 1 0.000031275 0.000014852 -0.000007969 16 1 -0.000056949 -0.000006342 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156207 RMS 0.000064811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000114960 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 1.8232D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 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=-2.83959626D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.10549 0.09016 -0.00914 Iteration 1 RMS(Cart)= 0.00118615 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000226 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 15. 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 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R3 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 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 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R13 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R14 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R15 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 A1 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A2 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 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 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A20 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A21 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A22 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A23 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A24 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 D1 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D2 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D3 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D4 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 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 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D21 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D22 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D23 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D24 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D25 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D26 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D27 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D28 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D29 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002650 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.490776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411967 2.703348 -0.394241 2 6 0 0.627500 1.406637 -0.465534 3 1 0 0.417377 3.327624 -1.267455 4 1 0 0.224276 3.196447 0.542129 5 1 0 0.819075 0.952691 -1.421737 6 6 0 0.615968 0.472993 0.720962 7 1 0 1.512957 -0.137792 0.718331 8 1 0 0.609352 1.053408 1.637174 9 6 0 -0.619022 -0.472646 0.718544 10 1 0 -0.616336 -1.052616 1.635058 11 1 0 -1.515990 0.138136 0.711768 12 6 0 -0.625466 -1.406867 -0.467536 13 6 0 -0.410242 -2.703544 -0.394688 14 1 0 -0.812938 -0.953388 -1.424772 15 1 0 -0.411908 -3.328245 -1.267614 16 1 0 -0.226570 -3.196186 0.542718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.073431 2.092229 0.000000 4 H 1.074785 2.093178 1.824579 0.000000 5 H 2.070334 1.075681 2.413601 3.040558 0.000000 6 C 2.501955 1.509833 3.484561 2.757282 2.205112 7 H 3.243774 2.137950 4.141588 3.578951 2.500103 8 H 2.624482 2.132248 3.694020 2.437216 3.067745 9 C 3.519682 2.547069 4.411391 3.768888 2.946270 10 H 4.391210 3.465189 5.355338 4.467175 3.927551 11 H 3.394199 2.754938 4.222330 3.522864 3.266171 12 C 4.239753 3.079891 4.913533 4.788735 2.926553 13 C 5.469050 4.239753 6.149932 6.007506 3.991754 14 H 3.991754 2.926553 4.457072 4.708040 2.509305 15 H 6.149932 4.913533 6.707332 6.800845 4.457072 16 H 6.007506 4.788735 6.800845 6.408512 4.708040 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 C 3.519682 3.394199 4.391210 2.501955 2.624482 14 H 2.946270 3.266171 3.927551 2.205112 3.067745 15 H 4.411391 4.222330 5.355338 3.484561 3.694020 16 H 3.768888 3.522864 4.467175 2.757282 2.437216 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 C 3.243774 1.316433 0.000000 14 H 2.500103 1.075681 2.070334 0.000000 15 H 4.141588 2.092229 1.073431 2.413601 0.000000 16 H 3.578951 2.093178 1.074785 3.040558 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385071 2.707277 -0.366436 2 6 0 0.612918 1.412715 -0.438506 3 1 0 0.382599 3.331771 -1.239508 4 1 0 0.194654 3.198338 0.570454 5 1 0 0.806799 0.960848 -1.395228 6 6 0 0.612918 0.478739 0.747784 7 1 0 1.515735 -0.123384 0.743081 8 1 0 0.602684 1.058861 1.664149 9 6 0 -0.612918 -0.478739 0.747784 10 1 0 -0.602684 -1.058861 1.664149 11 1 0 -1.515735 0.123384 0.743081 12 6 0 -0.612918 -1.412715 -0.438506 13 6 0 -0.385071 -2.707277 -0.366436 14 1 0 -0.806799 -0.960848 -1.395228 15 1 0 -0.382599 -3.331771 -1.239508 16 1 0 -0.194654 -3.198338 0.570454 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344887 1.6565136 1.5528027 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4681080635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000173 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=1 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 0.000008397 -0.000015851 -0.000003474 2 6 -0.000007020 0.000041167 0.000001761 3 1 0.000011621 -0.000000710 -0.000001903 4 1 -0.000012703 -0.000008511 -0.000003922 5 1 -0.000010449 0.000003501 -0.000000430 6 6 -0.000067641 -0.000048234 -0.000009719 7 1 0.000008539 -0.000011367 0.000009895 8 1 0.000003683 -0.000002165 0.000007662 9 6 0.000067682 0.000048230 -0.000009452 10 1 -0.000003716 0.000002168 0.000007645 11 1 -0.000008581 0.000011372 0.000009853 12 6 0.000007012 -0.000041166 0.000001811 13 6 -0.000008382 0.000015849 -0.000003518 14 1 0.000010451 -0.000003501 -0.000000384 15 1 -0.000011613 0.000000709 -0.000001953 16 1 0.000012720 0.000008509 -0.000003872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067682 RMS 0.000020376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000077704 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=-2.25453789D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92634 0.10430 -0.01355 -0.01967 0.00258 Iteration 1 RMS(Cart)= 0.00032451 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 2.23D-12 for atom 15. 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 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R3 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 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 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R13 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R14 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R15 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 A1 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A2 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 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 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A20 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A21 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A22 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A23 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A24 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 D1 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D2 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D3 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D4 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 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 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D21 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D22 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D23 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D24 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D25 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D26 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D27 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D28 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D29 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.041381D-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) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0748 -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) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8494 -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) 124.4233 -DE/DX = 0.0 ! ! A20 A(9,12,14) 116.0376 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8494 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.2459 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1965 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.5294 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0282 -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) -175.0114 -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) -175.0114 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 109.4257 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -70.0344 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -11.5386 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 169.0013 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -129.912 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 50.6278 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.1965 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.0282 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2459 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411967 2.703348 -0.394241 2 6 0 0.627500 1.406637 -0.465534 3 1 0 0.417377 3.327624 -1.267455 4 1 0 0.224276 3.196447 0.542129 5 1 0 0.819075 0.952691 -1.421737 6 6 0 0.615968 0.472993 0.720962 7 1 0 1.512957 -0.137792 0.718331 8 1 0 0.609352 1.053408 1.637174 9 6 0 -0.619022 -0.472646 0.718544 10 1 0 -0.616336 -1.052616 1.635058 11 1 0 -1.515990 0.138136 0.711768 12 6 0 -0.625466 -1.406867 -0.467536 13 6 0 -0.410242 -2.703544 -0.394688 14 1 0 -0.812938 -0.953388 -1.424772 15 1 0 -0.411908 -3.328245 -1.267614 16 1 0 -0.226570 -3.196186 0.542718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.073431 2.092229 0.000000 4 H 1.074785 2.093178 1.824579 0.000000 5 H 2.070334 1.075681 2.413601 3.040558 0.000000 6 C 2.501955 1.509833 3.484561 2.757282 2.205112 7 H 3.243774 2.137950 4.141588 3.578951 2.500103 8 H 2.624482 2.132248 3.694020 2.437216 3.067745 9 C 3.519682 2.547069 4.411391 3.768888 2.946270 10 H 4.391210 3.465189 5.355338 4.467175 3.927551 11 H 3.394199 2.754938 4.222330 3.522864 3.266171 12 C 4.239753 3.079891 4.913533 4.788735 2.926553 13 C 5.469050 4.239753 6.149932 6.007506 3.991754 14 H 3.991754 2.926553 4.457072 4.708040 2.509305 15 H 6.149932 4.913533 6.707332 6.800845 4.457072 16 H 6.007506 4.788735 6.800845 6.408512 4.708040 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 C 3.519682 3.394199 4.391210 2.501955 2.624482 14 H 2.946270 3.266171 3.927551 2.205112 3.067745 15 H 4.411391 4.222330 5.355338 3.484561 3.694020 16 H 3.768888 3.522864 4.467175 2.757282 2.437216 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 C 3.243774 1.316433 0.000000 14 H 2.500103 1.075681 2.070334 0.000000 15 H 4.141588 2.092229 1.073431 2.413601 0.000000 16 H 3.578951 2.093178 1.074785 3.040558 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385071 2.707277 -0.366436 2 6 0 0.612918 1.412715 -0.438506 3 1 0 0.382599 3.331771 -1.239508 4 1 0 0.194654 3.198338 0.570454 5 1 0 0.806799 0.960848 -1.395228 6 6 0 0.612918 0.478739 0.747784 7 1 0 1.515735 -0.123384 0.743081 8 1 0 0.602684 1.058861 1.664149 9 6 0 -0.612918 -0.478739 0.747784 10 1 0 -0.602684 -1.058861 1.664149 11 1 0 -1.515735 0.123384 0.743081 12 6 0 -0.612918 -1.412715 -0.438506 13 6 0 -0.385071 -2.707277 -0.366436 14 1 0 -0.806799 -0.960848 -1.395228 15 1 0 -0.382599 -3.331771 -1.239508 16 1 0 -0.194654 -3.198338 0.570454 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344887 1.6565136 1.5528027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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 0.396480 0.399739 -0.041772 -0.081041 2 C 0.541315 5.292946 -0.051304 -0.054862 0.398315 0.269553 3 H 0.396480 -0.051304 0.466168 -0.021695 -0.001996 0.002588 4 H 0.399739 -0.054862 -0.021695 0.469890 0.002279 -0.001878 5 H -0.041772 0.398315 -0.001996 0.002279 0.454042 -0.038321 6 C -0.081041 0.269553 0.002588 -0.001878 -0.038321 5.452853 7 H 0.001477 -0.046038 -0.000060 0.000056 -0.000701 0.382221 8 H 0.001129 -0.050738 0.000060 0.002309 0.002159 0.391612 9 C 0.000614 -0.089704 -0.000067 0.000052 -0.000602 0.249767 10 H -0.000035 0.003775 0.000001 -0.000002 -0.000032 -0.039378 11 H 0.001359 -0.000132 -0.000012 0.000085 0.000242 -0.048016 12 C 0.000114 0.000227 0.000002 0.000000 0.001727 -0.089704 13 C 0.000000 0.000114 0.000000 0.000000 0.000110 0.000614 14 H 0.000110 0.001727 -0.000002 0.000000 0.000276 -0.000602 15 H 0.000000 0.000002 0.000000 0.000000 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 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 -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 4 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 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 C 0.001359 -0.000035 -0.081041 0.001129 0.001477 0.541315 14 H 0.000242 -0.000032 -0.038321 0.002159 -0.000701 0.398315 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051304 16 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054862 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 C 0.000114 0.001727 0.000002 0.000000 3 H 0.000000 -0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000110 0.000276 -0.000002 0.000000 6 C 0.000614 -0.000602 -0.000067 0.000052 7 H 0.001359 0.000242 -0.000012 0.000085 8 H -0.000035 -0.000032 0.000001 -0.000002 9 C -0.081041 -0.038321 0.002588 -0.001878 10 H 0.001129 0.002159 0.000060 0.002309 11 H 0.001477 -0.000701 -0.000060 0.000056 12 C 0.541315 0.398315 -0.051304 -0.054862 13 C 5.196560 -0.041772 0.396480 0.399739 14 H -0.041772 0.454042 -0.001996 0.002279 15 H 0.396480 -0.001996 0.466168 -0.021695 16 H 0.399739 0.002279 -0.021695 0.469890 Mulliken charges: 1 1 C -0.416049 2 C -0.215196 3 H 0.209838 4 H 0.204026 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 C -0.416049 14 H 0.224276 15 H 0.209838 16 H 0.204026 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 13 C -0.002184 Electronic spatial extent (au): = 815.8139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3062 YY= -38.0573 ZZ= -36.5657 XY= -1.4274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3298 YY= 0.9191 ZZ= 2.4107 XY= -1.4274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6810 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9059 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0964 XYZ= -1.0462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4489 YYYY= -798.0044 ZZZZ= -147.3272 XXXY= -97.8691 XXXZ= 0.0000 YYYX= -93.9596 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0152 XXZZ= -48.6099 YYZZ= -150.4595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2964 N-N= 2.164681080635D+02 E-N=-9.711230999923D+02 KE= 2.312813125379D+02 Symmetry A KE= 1.167036506828D+02 Symmetry B KE= 1.145776618551D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|DV1111|13-Mar-20 14|0||# opt hf/3-21g geom=connectivity||react_gauche||0,1|C,0.41196705 02,2.703347825,-0.394240974|C,0.6274996268,1.4066366431,-0.4655340461| H,0.417377035,3.3276241905,-1.267455159|H,0.2242764452,3.1964467488,0. 5421288319|H,0.8190747577,0.9526913849,-1.4217366113|C,0.6159678758,0. 472992572,0.7209618089|H,1.5129568006,-0.1377917362,0.7183308162|H,0.6 093519119,1.0534084994,1.6371737771|C,-0.6190217094,-0.4726459483,0.71 85436319|H,-0.616335864,-1.0526158293,1.6350579601|H,-1.5159904633,0.1 381360706,0.7117683535|C,-0.625465683,-1.4068674536,-0.4675361719|C,-0 .4102422041,-2.7035435547,-0.3946882067|H,-0.8129376148,-0.9533878856, -1.4247724176|H,-0.411907748,-3.3282448933,-1.2676135901|H,-0.22656974 47,-3.1961864415,0.5427178627||Version=EM64W-G09RevD.01|State=1-A|HF=- 231.6915303|RMSD=3.251e-009|RMSF=2.038e-005|Dipole=-0.0001081,0.000012 3,0.0503948|Quadrupole=-2.4957299,0.7034601,1.7922698,-1.0306193,-0.00 89444,-0.0019451|PG=C02 [X(C6H10)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:24:44 2014.