Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4412. 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 05-Feb-2014 ****************************************** %chk=H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.ch k 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.97219 0.99505 -0.11661 H -3.38072 0.3436 -0.72545 H -4.88574 1.40094 -0.49816 C -3.56426 1.30605 1.13775 H -4.15573 1.95749 1.7466 C -2.24943 0.72187 1.68689 H -1.56576 0.56149 0.87957 H -2.44923 -0.20894 2.17532 C -1.63099 1.70821 2.695 H -2.31466 1.86859 3.50233 H -0.71744 1.30232 3.07655 C -1.34342 3.04788 1.99203 H -1.10883 3.06479 0.9482 C -1.38749 4.20538 2.69546 H -1.18768 5.13619 2.20703 H -1.62208 4.18847 3.73929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 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) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.972192 0.995046 -0.116611 2 1 0 -3.380724 0.343603 -0.725453 3 1 0 -4.885742 1.400939 -0.498157 4 6 0 -3.564258 1.306050 1.137755 5 1 0 -4.155726 1.957494 1.746596 6 6 0 -2.249427 0.721873 1.686894 7 1 0 -1.565760 0.561486 0.879568 8 1 0 -2.449232 -0.208940 2.175325 9 6 0 -1.630994 1.708207 2.695004 10 1 0 -2.314661 1.868594 3.502330 11 1 0 -0.717442 1.302317 3.076549 12 6 0 -1.343424 3.047882 1.992028 13 1 0 -1.108830 3.064790 0.948199 14 6 0 -1.387485 4.205381 2.695464 15 1 0 -1.187680 5.136194 2.207033 16 1 0 -1.622081 4.188473 3.739293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959268 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 H 4.569911 4.739981 5.492083 3.444314 3.744306 12 C 3.946000 4.341477 4.632652 2.948875 3.026256 13 H 3.690055 3.920137 4.373261 3.026256 3.338730 14 C 4.989461 5.530732 5.504717 3.946000 3.690055 15 H 5.504719 6.031405 5.911502 4.632654 4.373263 16 H 5.530732 6.148968 6.031403 4.341476 3.920136 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.545589 3.744306 2.272510 3.067328 14 C 3.727598 4.075197 4.569911 2.509019 2.640315 15 H 4.569911 4.778395 5.492083 3.490808 3.691218 16 H 4.077159 4.619116 4.739981 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.491938 -0.798179 -0.118009 2 1 0 2.906463 -0.361353 -1.002459 3 1 0 2.939701 -1.671832 0.307595 4 6 0 1.399811 -0.244920 0.463138 5 1 0 0.985285 -0.681746 1.347588 6 6 0 0.755364 1.012484 -0.149416 7 1 0 0.909496 1.012484 -1.208257 8 1 0 1.203129 1.886136 0.276189 9 6 0 -0.755364 1.012484 0.149416 10 1 0 -0.909496 1.012484 1.208257 11 1 0 -1.203129 1.886136 -0.276189 12 6 0 -1.399811 -0.244921 -0.463137 13 1 0 -0.985285 -0.681746 -1.347587 14 6 0 -2.491938 -0.798179 0.118009 15 1 0 -2.939703 -1.671830 -0.307597 16 1 0 -2.906462 -0.361354 1.002460 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9844314 1.9018217 1.6398818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5363481172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 canonical form, NReq=4722753. 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) = -231.681054123 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17600 -11.16600 -11.16588 -11.15815 Alpha occ. eigenvalues -- -11.15815 -1.09524 -1.03714 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76610 -0.75823 -0.64035 -0.62613 -0.60640 Alpha occ. eigenvalues -- -0.60599 -0.54239 -0.53799 -0.49049 -0.48148 Alpha occ. eigenvalues -- -0.46732 -0.35503 -0.34777 Alpha virt. eigenvalues -- 0.16139 0.20598 0.29173 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31464 0.32958 0.35009 0.37225 0.38046 Alpha virt. eigenvalues -- 0.38497 0.39566 0.45330 0.49123 0.50103 Alpha virt. eigenvalues -- 0.55690 0.58630 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97811 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09551 1.09985 1.10409 1.17591 Alpha virt. eigenvalues -- 1.18954 1.24727 1.27845 1.32006 1.35537 Alpha virt. eigenvalues -- 1.36298 1.37906 1.38979 1.41089 1.43756 Alpha virt. eigenvalues -- 1.44551 1.47844 1.60487 1.62225 1.67915 Alpha virt. eigenvalues -- 1.74994 1.75959 2.03348 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215629 0.400176 0.394075 0.539290 -0.038003 -0.084850 2 H 0.400176 0.465351 -0.019006 -0.054481 0.001952 -0.001497 3 H 0.394075 -0.019006 0.464389 -0.050820 -0.001277 0.002624 4 C 0.539290 -0.054481 -0.050820 5.293341 0.397593 0.271019 5 H -0.038003 0.001952 -0.001277 0.397593 0.438812 -0.032816 6 C -0.084850 -0.001497 0.002624 0.271019 -0.032816 5.448517 7 H -0.000016 0.001653 0.000058 -0.047461 0.001710 0.392358 8 H -0.001130 0.000268 -0.000059 -0.045940 0.001068 0.387871 9 C 0.002635 0.000017 -0.000076 -0.089622 -0.002712 0.248842 10 H 0.000017 0.000002 0.000001 -0.001593 0.001734 -0.042700 11 H -0.000063 0.000001 0.000000 0.004053 0.000056 -0.043007 12 C -0.000078 -0.000001 -0.000002 -0.001670 0.001431 -0.089622 13 H 0.000237 0.000011 0.000003 0.001431 0.000145 -0.002712 14 C -0.000010 0.000000 0.000000 -0.000078 0.000237 0.002635 15 H 0.000000 0.000000 0.000000 -0.000002 0.000003 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000001 0.000011 0.000017 7 8 9 10 11 12 1 C -0.000016 -0.001130 0.002635 0.000017 -0.000063 -0.000078 2 H 0.001653 0.000268 0.000017 0.000002 0.000001 -0.000001 3 H 0.000058 -0.000059 -0.000076 0.000001 0.000000 -0.000002 4 C -0.047461 -0.045940 -0.089622 -0.001593 0.004053 -0.001670 5 H 0.001710 0.001068 -0.002712 0.001734 0.000056 0.001431 6 C 0.392358 0.387871 0.248842 -0.042700 -0.043007 -0.089622 7 H 0.491849 -0.021926 -0.042700 0.003142 -0.001566 -0.001593 8 H -0.021926 0.490635 -0.043007 -0.001566 -0.001397 0.004053 9 C -0.042700 -0.043007 5.448517 0.392358 0.387871 0.271019 10 H 0.003142 -0.001566 0.392358 0.491849 -0.021926 -0.047461 11 H -0.001566 -0.001397 0.387871 -0.021926 0.490635 -0.045940 12 C -0.001593 0.004053 0.271019 -0.047461 -0.045940 5.293341 13 H 0.001734 0.000056 -0.032816 0.001710 0.001068 0.397593 14 C 0.000017 -0.000063 -0.084850 -0.000016 -0.001130 0.539290 15 H 0.000001 0.000000 0.002624 0.000058 -0.000059 -0.050820 16 H 0.000002 0.000001 -0.001497 0.001653 0.000268 -0.054481 13 14 15 16 1 C 0.000237 -0.000010 0.000000 0.000000 2 H 0.000011 0.000000 0.000000 0.000000 3 H 0.000003 0.000000 0.000000 0.000000 4 C 0.001431 -0.000078 -0.000002 -0.000001 5 H 0.000145 0.000237 0.000003 0.000011 6 C -0.002712 0.002635 -0.000076 0.000017 7 H 0.001734 0.000017 0.000001 0.000002 8 H 0.000056 -0.000063 0.000000 0.000001 9 C -0.032816 -0.084850 0.002624 -0.001497 10 H 0.001710 -0.000016 0.000058 0.001653 11 H 0.001068 -0.001130 -0.000059 0.000268 12 C 0.397593 0.539290 -0.050820 -0.054481 13 H 0.438812 -0.038003 -0.001277 0.001952 14 C -0.038003 5.215629 0.394075 0.400176 15 H -0.001277 0.394075 0.464389 -0.019006 16 H 0.001952 0.400176 -0.019006 0.465351 Mulliken charges: 1 1 C -0.427910 2 H 0.205554 3 H 0.210089 4 C -0.215060 5 H 0.230057 6 C -0.456601 7 H 0.222738 8 H 0.231134 9 C -0.456601 10 H 0.222738 11 H 0.231134 12 C -0.215060 13 H 0.230057 14 C -0.427910 15 H 0.210089 16 H 0.205554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012267 4 C 0.014996 6 C -0.002729 9 C -0.002729 12 C 0.014996 14 C -0.012267 Electronic spatial extent (au): = 780.0068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5844 YY= -38.5568 ZZ= -37.8267 XY= 0.0000 XZ= -1.9847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5951 YY= 0.4325 ZZ= 1.1626 XY= 0.0000 XZ= -1.9847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7298 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.4637 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2420 YYZ= 0.0000 XYZ= -3.2810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.0514 YYYY= -212.3062 ZZZZ= -87.3637 XXXY= 0.0001 XXXZ= -28.0844 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.3260 ZZZY= 0.0000 XXYY= -152.4191 XXZZ= -144.0444 YYZZ= -51.1195 XXYZ= 0.0000 YYXZ= 7.2951 ZZXY= 0.0000 N-N= 2.165363481172D+02 E-N=-9.711865230922D+02 KE= 2.311233401509D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009960150 0.017288804 0.050612378 2 1 -0.001615985 -0.000361881 -0.005128986 3 1 -0.001288592 -0.002266339 -0.005129266 4 6 0.001249779 -0.026927194 -0.053048277 5 1 0.001243514 0.000580684 0.004771079 6 6 -0.020435322 0.021465041 0.009748405 7 1 0.004883065 -0.003959527 -0.007269400 8 1 -0.001335972 -0.010785520 0.003835398 9 6 0.004165439 0.009004963 -0.029579446 10 1 -0.003735775 0.001810882 0.008667826 11 1 0.009191077 -0.003925479 0.005739068 12 6 -0.005581781 0.035040084 0.047768106 13 1 0.000749356 -0.004312763 -0.002342092 14 6 0.003146006 -0.041833674 -0.034637637 15 1 0.000188423 0.004326430 0.003788455 16 1 -0.000783380 0.004855490 0.002204389 ------------------------------------------------------------------- Cartesian Forces: Max 0.053048277 RMS 0.018011395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042839834 RMS 0.009034559 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=-1.46810528D-02 EMin= 2.36824060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04702784 RMS(Int)= 0.00152981 Iteration 2 RMS(Cart)= 0.00178657 RMS(Int)= 0.00012583 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 R2 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R3 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R4 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R5 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R6 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R7 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R8 2.91018 0.00718 0.00000 0.02395 0.02395 2.93413 R9 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R10 2.02201 0.01138 0.00000 0.02941 0.02941 2.05142 R11 2.91018 -0.00976 0.00000 -0.03255 -0.03255 2.87763 R12 2.02201 0.00238 0.00000 0.00615 0.00615 2.02816 R13 2.56096 -0.04284 0.00000 -0.07733 -0.07733 2.48363 R14 2.02201 0.00207 0.00000 0.00535 0.00535 2.02735 R15 2.02201 0.00225 0.00000 0.00580 0.00580 2.02781 A1 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 A2 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A3 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A4 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A5 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A6 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A7 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A8 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90146 A9 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A10 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A11 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A12 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A13 1.91063 -0.00151 0.00000 -0.00110 -0.00107 1.90956 A14 1.91063 -0.00153 0.00000 0.00105 0.00091 1.91155 A15 1.91063 0.00927 0.00000 0.04613 0.04591 1.95654 A16 1.91063 -0.00014 0.00000 -0.02260 -0.02279 1.88784 A17 1.91063 -0.00328 0.00000 -0.01475 -0.01504 1.89559 A18 1.91063 -0.00281 0.00000 -0.00873 -0.00918 1.90145 A19 2.09440 -0.01195 0.00000 -0.05731 -0.05731 2.03708 A20 2.09440 0.01519 0.00000 0.06472 0.06472 2.15911 A21 2.09440 -0.00324 0.00000 -0.00741 -0.00742 2.08698 A22 2.09440 0.00393 0.00000 0.02249 0.02249 2.11688 A23 2.09440 0.00293 0.00000 0.01678 0.01678 2.11118 A24 2.09440 -0.00686 0.00000 -0.03927 -0.03928 2.05512 D1 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12867 D2 0.00000 -0.00072 0.00000 -0.01840 -0.01845 -0.01845 D3 0.00000 -0.00045 0.00000 -0.00983 -0.00979 -0.00978 D4 -3.14159 -0.00059 0.00000 -0.01526 -0.01531 3.12629 D5 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D6 -1.57080 0.00143 0.00000 -0.01251 -0.01265 -1.58345 D7 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D8 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D9 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D10 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D11 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D12 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D13 -1.04720 0.00036 0.00000 0.00474 0.00479 -1.04241 D14 3.14159 0.00182 0.00000 0.02376 0.02393 -3.11766 D15 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D16 1.04720 0.00109 0.00000 0.01425 0.01436 1.06155 D17 -1.04720 -0.00021 0.00000 -0.00394 -0.00397 -1.05116 D18 1.04720 -0.00223 0.00000 -0.03165 -0.03186 1.01534 D19 3.14159 -0.00094 0.00000 -0.01345 -0.01354 3.12806 D20 -0.52360 -0.00080 0.00000 -0.04214 -0.04216 -0.56576 D21 2.61799 -0.00065 0.00000 -0.03671 -0.03679 2.58121 D22 -2.61799 -0.00261 0.00000 -0.06000 -0.05981 -2.67781 D23 0.52360 -0.00247 0.00000 -0.05457 -0.05444 0.46916 D24 1.57080 0.00129 0.00000 -0.01795 -0.01803 1.55277 D25 -1.57080 0.00143 0.00000 -0.01251 -0.01265 -1.58345 D26 3.14159 -0.00059 0.00000 -0.01526 -0.01530 3.12629 D27 0.00000 -0.00072 0.00000 -0.01840 -0.01844 -0.01845 D28 0.00000 -0.00045 0.00000 -0.00983 -0.00978 -0.00978 D29 3.14159 -0.00058 0.00000 -0.01297 -0.01293 3.12866 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.160294 0.001800 NO RMS Displacement 0.047183 0.001200 NO Predicted change in Energy=-7.838542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.991622 0.989419 -0.115693 2 1 0 -3.405965 0.385093 -0.781483 3 1 0 -4.927078 1.369375 -0.478350 4 6 0 -3.572274 1.255929 1.101043 5 1 0 -4.170397 1.872670 1.744284 6 6 0 -2.264849 0.730408 1.678376 7 1 0 -1.574047 0.553211 0.863901 8 1 0 -2.453897 -0.216759 2.173943 9 6 0 -1.629518 1.725790 2.686523 10 1 0 -2.310340 1.884297 3.513162 11 1 0 -0.710010 1.304952 3.081304 12 6 0 -1.321690 3.072314 2.045460 13 1 0 -1.046981 3.061260 1.008015 14 6 0 -1.370648 4.215866 2.691384 15 1 0 -1.132357 5.141559 2.204277 16 1 0 -1.653984 4.254004 3.725670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073071 0.000000 3 H 1.072830 1.836977 0.000000 4 C 1.314278 2.080845 2.083950 0.000000 5 H 2.066786 3.029313 2.401244 1.073256 0.000000 6 C 2.503501 2.733549 3.485285 1.522776 2.222660 7 H 2.644722 2.468091 3.702780 2.131423 3.042545 8 H 3.010299 3.162784 3.958169 2.137918 2.738009 9 C 3.738207 4.120715 4.584469 2.551239 2.713937 10 H 4.098305 4.678887 4.800483 2.793858 2.566881 11 H 4.592312 4.799524 5.518963 3.480861 3.752893 12 C 4.017159 4.422325 4.718945 3.042418 3.105637 13 H 3.771758 3.991112 4.486303 3.105637 3.422071 14 C 5.015889 5.556810 5.549587 4.017159 3.771758 15 H 5.549587 6.058714 5.985463 4.718945 4.486303 16 H 5.556809 6.192926 6.058714 4.422325 3.991112 6 7 8 9 10 6 C 0.000000 7 H 1.082578 0.000000 8 H 1.085565 1.755905 0.000000 9 C 1.552672 2.167942 2.171597 0.000000 10 H 2.167942 3.054915 2.495707 1.082578 0.000000 11 H 2.171597 2.495706 2.485970 1.085565 1.755905 12 C 2.551239 2.793858 3.480861 1.522776 2.131423 13 H 2.713937 2.566881 3.752893 2.222660 3.042545 14 C 3.738207 4.098305 4.592312 2.503501 2.644722 15 H 4.584469 4.800483 5.518963 3.485285 3.702780 16 H 4.120715 4.678887 4.799524 2.733549 2.468091 11 12 13 14 15 11 H 0.000000 12 C 2.137918 0.000000 13 H 2.738009 1.073256 0.000000 14 C 3.010299 1.314278 2.066786 0.000000 15 H 3.958169 2.083950 2.401244 1.072830 0.000000 16 H 3.162784 2.080845 3.029313 1.073071 1.836977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.505292 -0.800602 -0.115322 2 1 0 2.918801 -0.430549 -1.033773 3 1 0 2.973874 -1.653957 0.335434 4 6 0 1.457961 -0.227379 0.434079 5 1 0 1.055348 -0.623248 1.346805 6 6 0 0.762268 0.996165 -0.147125 7 1 0 0.922029 1.008380 -1.217780 8 1 0 1.212746 1.890274 0.272504 9 6 0 -0.762268 0.996164 0.147125 10 1 0 -0.922029 1.008380 1.217780 11 1 0 -1.212746 1.890274 -0.272504 12 6 0 -1.457962 -0.227379 -0.434079 13 1 0 -1.055348 -0.623248 -1.346805 14 6 0 -2.505292 -0.800602 0.115322 15 1 0 -2.973874 -1.653957 -0.335434 16 1 0 -2.918800 -0.430550 1.033773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314506 1.8576371 1.6099481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6049765792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002778 0.000000 Ang= -0.32 deg. 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 canonical form, NReq=4722639. 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) = -231.689005757 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247761 0.001608983 0.000809454 2 1 -0.001297431 -0.000282023 -0.002927518 3 1 0.000137888 -0.001180855 -0.001963881 4 6 0.005095503 -0.001605415 0.001696550 5 1 -0.000496483 0.000050422 0.002847034 6 6 -0.004044856 0.007089958 0.001583772 7 1 0.001863579 -0.002335859 0.000069528 8 1 0.001347970 0.000064561 0.001189204 9 6 -0.001091882 0.002530163 -0.007844889 10 1 0.000246505 -0.001615895 0.002502412 11 1 -0.000454747 -0.001737405 -0.000100453 12 6 -0.001701613 -0.004750735 0.002440255 13 1 0.001457386 -0.001849953 -0.001675825 14 6 -0.000511302 -0.000187480 -0.001734631 15 1 -0.000152681 0.001208578 0.001945841 16 1 -0.000150072 0.002992955 0.001163148 ------------------------------------------------------------------- Cartesian Forces: Max 0.007844889 RMS 0.002415137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296324 RMS 0.001755606 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= -7.95D-03 DEPred=-7.84D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8067D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04030 Eigenvalues --- 0.04039 0.05247 0.05304 0.09133 0.09262 Eigenvalues --- 0.12694 0.12696 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22567 0.27908 0.28519 0.29133 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37508 Eigenvalues --- 0.53930 0.61565 RFO step: Lambda=-2.20129617D-03 EMin= 2.34642477D-03 Quartic linear search produced a step of 0.06498. Iteration 1 RMS(Cart)= 0.11443711 RMS(Int)= 0.00534167 Iteration 2 RMS(Cart)= 0.00742556 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00002315 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 R2 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R3 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R4 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R5 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R6 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R7 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R8 2.93413 -0.00530 0.00156 -0.01906 -0.01750 2.91662 R9 2.04578 0.00152 0.00154 0.00466 0.00620 2.05198 R10 2.05142 0.00025 0.00191 0.00119 0.00310 2.05452 R11 2.87763 -0.00340 -0.00212 -0.01295 -0.01507 2.86256 R12 2.02816 0.00201 0.00040 0.00576 0.00616 2.03432 R13 2.48363 0.00420 -0.00503 0.00681 0.00178 2.48541 R14 2.02735 0.00013 0.00035 0.00044 0.00079 2.02814 R15 2.02781 0.00127 0.00038 0.00366 0.00404 2.03184 A1 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 A2 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A3 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A4 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A5 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A6 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A7 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A8 1.90146 0.00119 -0.00060 0.00729 0.00664 1.90810 A9 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A10 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A11 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A12 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A13 1.90956 -0.00002 -0.00007 0.00025 0.00008 1.90965 A14 1.91155 -0.00069 0.00006 -0.01392 -0.01389 1.89766 A15 1.95654 -0.00135 0.00298 -0.00347 -0.00053 1.95601 A16 1.88784 -0.00075 -0.00148 -0.01108 -0.01270 1.87515 A17 1.89559 0.00164 -0.00098 0.02088 0.01984 1.91543 A18 1.90145 0.00119 -0.00060 0.00729 0.00664 1.90810 A19 2.03708 -0.00326 -0.00372 -0.01921 -0.02295 2.01413 A20 2.15911 0.00302 0.00421 0.01515 0.01934 2.17845 A21 2.08698 0.00024 -0.00048 0.00402 0.00352 2.09050 A22 2.11688 0.00109 0.00146 0.00730 0.00876 2.12564 A23 2.11118 0.00245 0.00109 0.01607 0.01716 2.12834 A24 2.05512 -0.00353 -0.00255 -0.02336 -0.02591 2.02921 D1 3.12867 -0.00005 -0.00084 0.00105 0.00025 3.12892 D2 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D3 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D4 3.12629 -0.00029 -0.00099 -0.01253 -0.01357 3.11272 D5 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D6 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73013 D7 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D8 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D9 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D10 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D11 1.06155 0.00048 0.00093 0.00373 0.00466 1.06621 D12 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D13 -1.04241 -0.00070 0.00031 -0.02047 -0.02014 -1.06255 D14 -3.11766 0.00166 0.00155 0.02794 0.02945 -3.08821 D15 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D16 1.06155 0.00048 0.00093 0.00373 0.00466 1.06621 D17 -1.05116 0.00033 -0.00026 0.00638 0.00611 -1.04506 D18 1.01534 -0.00099 -0.00207 -0.01519 -0.01724 0.99810 D19 3.12806 -0.00085 -0.00088 -0.01783 -0.01869 3.10937 D20 -0.56576 -0.00037 -0.00274 -0.14143 -0.14410 -0.70986 D21 2.58121 -0.00023 -0.00239 -0.13099 -0.13337 2.44784 D22 -2.67781 -0.00060 -0.00389 -0.15365 -0.15750 -2.83531 D23 0.46916 -0.00045 -0.00354 -0.14320 -0.14677 0.32239 D24 1.55277 -0.00130 -0.00117 -0.15623 -0.15741 1.39536 D25 -1.58345 -0.00115 -0.00082 -0.14579 -0.14667 -1.73013 D26 3.12629 -0.00029 -0.00099 -0.01253 -0.01357 3.11272 D27 -0.01845 -0.00022 -0.00120 -0.00975 -0.01099 -0.02944 D28 -0.00978 -0.00013 -0.00064 -0.00174 -0.00233 -0.01212 D29 3.12866 -0.00005 -0.00084 0.00105 0.00025 3.12892 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.439940 0.001800 NO RMS Displacement 0.116265 0.001200 NO Predicted change in Energy=-1.483570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.969778 1.101389 -0.094203 2 1 0 -3.361011 0.617900 -0.836973 3 1 0 -4.921411 1.469913 -0.426534 4 6 0 -3.571838 1.235142 1.152215 5 1 0 -4.204778 1.735783 1.864697 6 6 0 -2.261556 0.711012 1.702739 7 1 0 -1.574454 0.510691 0.886127 8 1 0 -2.438433 -0.229882 2.217953 9 6 0 -1.609679 1.701865 2.690355 10 1 0 -2.274454 1.860371 3.534182 11 1 0 -0.694209 1.259524 3.075402 12 6 0 -1.288174 3.029515 2.035672 13 1 0 -0.889541 2.967682 1.037597 14 6 0 -1.446441 4.204932 2.604136 15 1 0 -1.177891 5.115684 2.103867 16 1 0 -1.852009 4.307869 3.594584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075206 0.000000 3 H 1.073246 1.824619 0.000000 4 C 1.315221 2.093396 2.090195 0.000000 5 H 2.072431 3.043128 2.415365 1.076515 0.000000 6 C 2.509865 2.769045 3.490640 1.514803 2.202839 7 H 2.654723 2.484422 3.720929 2.141303 3.062198 8 H 3.076259 3.301887 4.005970 2.136984 2.666197 9 C 3.699244 4.084628 4.553720 2.536488 2.723490 10 H 4.076194 4.672402 4.779760 2.783502 2.555162 11 H 4.560785 4.778095 5.493365 3.461212 3.743891 12 C 3.930018 4.285397 4.657814 3.035687 3.195239 13 H 3.775167 3.891485 4.543454 3.195239 3.632143 14 C 4.824960 5.326689 5.361036 3.930018 3.775167 15 H 5.361036 5.800398 5.805904 4.657814 4.543454 16 H 5.326689 5.960844 5.800398 4.285398 3.891485 6 7 8 9 10 6 C 0.000000 7 H 1.085861 0.000000 8 H 1.087204 1.751762 0.000000 9 C 1.543411 2.162262 2.154447 0.000000 10 H 2.162262 3.053495 2.475582 1.085861 0.000000 11 H 2.154447 2.475582 2.448645 1.087204 1.751762 12 C 2.536488 2.783502 3.461212 1.514803 2.141303 13 H 2.723490 2.555162 3.743891 2.202839 3.062198 14 C 3.699244 4.076194 4.560785 2.509865 2.654723 15 H 4.553720 4.779761 5.493365 3.490640 3.720929 16 H 4.084629 4.672402 4.778095 2.769045 2.484422 11 12 13 14 15 11 H 0.000000 12 C 2.136984 0.000000 13 H 2.666197 1.076515 0.000000 14 C 3.076259 1.315221 2.072431 0.000000 15 H 4.005970 2.090195 2.415365 1.073246 0.000000 16 H 3.301887 2.093396 3.043128 1.075206 1.824619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408622 -0.867472 -0.136379 2 1 0 2.761534 -0.618748 -1.121091 3 1 0 2.882857 -1.703590 0.340975 4 6 0 1.449123 -0.186654 0.451544 5 1 0 1.114647 -0.473454 1.433764 6 6 0 0.758452 1.023645 -0.142409 7 1 0 0.924273 1.050974 -1.215186 8 1 0 1.192462 1.927709 0.277490 9 6 0 -0.758452 1.023645 0.142409 10 1 0 -0.924273 1.050974 1.215186 11 1 0 -1.192462 1.927709 -0.277490 12 6 0 -1.449123 -0.186654 -0.451544 13 1 0 -1.114647 -0.473454 -1.433764 14 6 0 -2.408622 -0.867472 0.136379 15 1 0 -2.882857 -1.703590 -0.340975 16 1 0 -2.761534 -0.618748 1.121091 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5913642 1.9548543 1.6650680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3375743983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.003379 0.000000 Ang= 0.39 deg. 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 canonical form, NReq=4722755. 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) = -231.690662103 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138359 0.000480083 -0.001207052 2 1 -0.000200087 -0.000001405 0.000270592 3 1 0.000112467 0.000331734 -0.000113146 4 6 0.001475536 -0.001186960 0.001755920 5 1 -0.000399745 -0.000749366 0.000105822 6 6 -0.001174693 0.000586325 -0.001838676 7 1 -0.000633904 -0.000746271 0.000268682 8 1 -0.000228951 0.000361926 0.000085671 9 6 -0.000331697 0.002234814 0.000002570 10 1 0.000998059 0.000064281 0.000175184 11 1 -0.000038809 0.000139533 -0.000412043 12 6 0.000473004 -0.002462190 0.000619097 13 1 0.000777710 0.000041471 0.000354893 14 6 -0.000883182 0.000914888 0.000299167 15 1 -0.000328303 0.000072457 -0.000149923 16 1 0.000244236 -0.000081320 -0.000216760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462190 RMS 0.000808376 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 0.001659159 RMS 0.000466579 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= -1.66D-03 DEPred=-1.48D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 8.4853D-01 1.5642D+00 Trust test= 1.12D+00 RLast= 5.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02681 0.02681 0.02682 0.02736 0.04002 Eigenvalues --- 0.04004 0.05328 0.05329 0.09106 0.09629 Eigenvalues --- 0.12708 0.12712 0.15505 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.20913 0.21960 Eigenvalues --- 0.22000 0.22496 0.27284 0.28519 0.30753 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37314 0.37639 Eigenvalues --- 0.53930 0.61092 RFO step: Lambda=-9.43005662D-04 EMin= 1.59253378D-03 Quartic linear search produced a step of 0.57723. Iteration 1 RMS(Cart)= 0.15727876 RMS(Int)= 0.01147048 Iteration 2 RMS(Cart)= 0.02181078 RMS(Int)= 0.00014941 Iteration 3 RMS(Cart)= 0.00022453 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 R2 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R3 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R4 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R5 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R6 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R7 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R8 2.91662 0.00141 -0.01010 0.01272 0.00262 2.91925 R9 2.05198 -0.00047 0.00358 -0.00317 0.00041 2.05239 R10 2.05452 -0.00024 0.00179 -0.00125 0.00054 2.05506 R11 2.86256 -0.00166 -0.00870 -0.00434 -0.01303 2.84953 R12 2.03432 -0.00004 0.00355 -0.00189 0.00166 2.03598 R13 2.48541 0.00090 0.00103 0.00029 0.00132 2.48672 R14 2.02814 0.00005 0.00045 0.00006 0.00051 2.02865 R15 2.03184 -0.00030 0.00233 -0.00224 0.00009 2.03194 A1 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 A2 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A3 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A4 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A5 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A6 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A7 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A8 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A9 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A10 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A11 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A12 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A13 1.90965 0.00025 0.00005 0.00416 0.00413 1.91378 A14 1.89766 0.00028 -0.00802 0.00708 -0.00095 1.89671 A15 1.95601 -0.00019 -0.00030 0.00023 -0.00010 1.95591 A16 1.87515 -0.00017 -0.00733 0.00098 -0.00641 1.86874 A17 1.91543 0.00001 0.01145 -0.00606 0.00536 1.92079 A18 1.90810 -0.00019 0.00383 -0.00625 -0.00242 1.90567 A19 2.01413 0.00003 -0.01325 0.00640 -0.00691 2.00722 A20 2.17845 0.00009 0.01116 -0.00399 0.00711 2.18557 A21 2.09050 -0.00012 0.00203 -0.00207 -0.00010 2.09040 A22 2.12564 0.00005 0.00506 -0.00180 0.00324 2.12888 A23 2.12834 -0.00007 0.00990 -0.00554 0.00436 2.13269 A24 2.02921 0.00002 -0.01496 0.00733 -0.00763 2.02157 D1 3.12892 0.00002 0.00015 -0.00477 -0.00462 3.12430 D2 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D3 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D4 3.11272 0.00042 -0.00783 0.03170 0.02386 3.13658 D5 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D6 -1.73013 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D7 2.44784 -0.00060 -0.07699 -0.14395 -0.22091 2.22693 D8 -2.83531 -0.00061 -0.09091 -0.12026 -0.21119 -3.04650 D9 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D10 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D11 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D12 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D13 -1.06255 -0.00016 -0.01162 0.00035 -0.01127 -1.07381 D14 -3.08821 -0.00002 0.01700 -0.00893 0.00805 -3.08017 D15 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D16 1.06621 -0.00009 0.00269 -0.00429 -0.00161 1.06460 D17 -1.04506 0.00007 0.00352 -0.00139 0.00213 -1.04292 D18 0.99810 0.00016 -0.00995 0.00615 -0.00378 0.99432 D19 3.10937 0.00000 -0.01079 0.00325 -0.00753 3.10184 D20 -0.70986 -0.00041 -0.08318 -0.11906 -0.20221 -0.91207 D21 2.44784 -0.00060 -0.07699 -0.14395 -0.22091 2.22693 D22 -2.83531 -0.00061 -0.09092 -0.12026 -0.21119 -3.04650 D23 0.32239 -0.00081 -0.08472 -0.14515 -0.22989 0.09250 D24 1.39536 -0.00030 -0.09086 -0.11424 -0.20511 1.19026 D25 -1.73013 -0.00050 -0.08466 -0.13913 -0.22381 -1.95393 D26 3.11272 0.00042 -0.00784 0.03170 0.02386 3.13658 D27 -0.02944 0.00023 -0.00634 0.02120 0.01485 -0.01459 D28 -0.01212 0.00021 -0.00135 0.00573 0.00439 -0.00773 D29 3.12892 0.00002 0.00015 -0.00477 -0.00462 3.12429 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.654293 0.001800 NO RMS Displacement 0.173892 0.001200 NO Predicted change in Energy=-1.014896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921735 1.278490 -0.038406 2 1 0 -3.265505 0.964136 -0.830060 3 1 0 -4.874750 1.664810 -0.346556 4 6 0 -3.576409 1.205083 1.229269 5 1 0 -4.258696 1.546046 1.990195 6 6 0 -2.263253 0.671214 1.743454 7 1 0 -1.603513 0.441249 0.911934 8 1 0 -2.440285 -0.259501 2.277363 9 6 0 -1.567114 1.665125 2.699454 10 1 0 -2.201195 1.847035 3.562250 11 1 0 -0.650297 1.210374 3.067258 12 6 0 -1.234998 2.968548 2.017861 13 1 0 -0.683984 2.873430 1.096929 14 6 0 -1.566441 4.162591 2.460633 15 1 0 -1.298257 5.058820 1.934052 16 1 0 -2.129225 4.301938 3.366186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075254 0.000000 3 H 1.073516 1.820546 0.000000 4 C 1.315918 2.096557 2.092908 0.000000 5 H 2.073729 3.046126 2.419511 1.077395 0.000000 6 C 2.508859 2.777280 3.489311 1.507907 2.192717 7 H 2.641642 2.463772 3.712397 2.139268 3.071355 8 H 3.150063 3.440110 4.063809 2.129387 2.578582 9 C 3.631749 3.979118 4.496513 2.531867 2.786008 10 H 4.030909 4.604851 4.739185 2.783185 2.606772 11 H 4.511329 4.699896 5.450380 3.455483 3.780645 12 C 3.781942 4.031287 4.531886 3.035439 3.341710 13 H 3.783630 3.744722 4.594229 3.341709 3.916432 14 C 4.484489 4.893423 5.006409 3.781941 3.783630 15 H 5.006409 5.317595 5.432475 4.531886 4.594228 16 H 4.893422 5.480925 5.317595 4.031286 3.744721 6 7 8 9 10 6 C 0.000000 7 H 1.086079 0.000000 8 H 1.087489 1.748038 0.000000 9 C 1.544799 2.166662 2.155174 0.000000 10 H 2.166662 3.059025 2.479031 1.086079 0.000000 11 H 2.155174 2.479031 2.447145 1.087489 1.748038 12 C 2.531867 2.783185 3.455483 1.507907 2.139268 13 H 2.786008 2.606772 3.780645 2.192717 3.071355 14 C 3.631749 4.030909 4.511329 2.508859 2.641642 15 H 4.496513 4.739185 5.450379 3.489311 3.712397 16 H 3.979118 4.604851 4.699896 2.777280 2.463772 11 12 13 14 15 11 H 0.000000 12 C 2.129387 0.000000 13 H 2.578582 1.077395 0.000000 14 C 3.150063 1.315918 2.073729 0.000000 15 H 4.063810 2.092908 2.419511 1.073516 0.000000 16 H 3.440110 2.096557 3.046126 1.075254 1.820546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235271 -0.960210 -0.176709 2 1 0 2.452108 -0.845828 -1.223643 3 1 0 2.698714 -1.798467 0.308040 4 6 0 1.443172 -0.131822 0.469814 5 1 0 1.239983 -0.292503 1.515603 6 6 0 0.760515 1.069008 -0.134974 7 1 0 0.941489 1.100416 -1.205408 8 1 0 1.189201 1.974531 0.287978 9 6 0 -0.760515 1.069008 0.134974 10 1 0 -0.941489 1.100416 1.205408 11 1 0 -1.189201 1.974531 -0.287977 12 6 0 -1.443173 -0.131822 -0.469814 13 1 0 -1.239982 -0.292503 -1.515603 14 6 0 -2.235271 -0.960210 0.176709 15 1 0 -2.698714 -1.798468 -0.308040 16 1 0 -2.452107 -0.845829 1.223643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8901498 2.1438244 1.7624680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5893478335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 -0.008336 0.000000 Ang= -0.96 deg. 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 canonical form, NReq=4722931. 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) = -231.691550119 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226850 0.000504355 -0.000868255 2 1 0.000247830 -0.000495831 0.000938969 3 1 -0.000103173 0.000043337 0.000707016 4 6 -0.000707119 0.000788076 0.000241359 5 1 -0.000346599 -0.000544260 -0.000632263 6 6 0.000212055 -0.002621537 -0.002285624 7 1 -0.000515744 0.000549927 0.000181879 8 1 0.000055332 0.000450241 0.000443461 9 6 0.000567463 0.001161718 0.003235745 10 1 0.000073915 0.000277533 -0.000720419 11 1 -0.000137878 -0.000295653 -0.000544070 12 6 0.000076717 0.000392420 -0.001009710 13 1 0.000313935 0.000605490 0.000592430 14 6 -0.000819591 0.000605627 0.000145805 15 1 0.000329274 -0.000466727 -0.000431441 16 1 0.000526733 -0.000954716 0.000005118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235745 RMS 0.000863666 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 0.002060366 RMS 0.000498200 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= -8.88D-04 DEPred=-1.01D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.4270D+00 2.2480D+00 Trust test= 8.75D-01 RLast= 7.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00257 0.01266 0.01332 Eigenvalues --- 0.02681 0.02682 0.02696 0.02741 0.03981 Eigenvalues --- 0.03984 0.05321 0.05368 0.09119 0.09732 Eigenvalues --- 0.12718 0.12759 0.15863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16143 0.21153 0.21945 Eigenvalues --- 0.22000 0.22486 0.27391 0.28519 0.30440 Eigenvalues --- 0.37085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37606 Eigenvalues --- 0.53930 0.61550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.24215781D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15492 -0.15492 Iteration 1 RMS(Cart)= 0.05925781 RMS(Int)= 0.00166189 Iteration 2 RMS(Cart)= 0.00208963 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 R2 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R3 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R4 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R5 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R6 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R7 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R8 2.91925 0.00206 0.00041 0.00688 0.00729 2.92653 R9 2.05239 -0.00057 0.00006 -0.00164 -0.00158 2.05081 R10 2.05506 -0.00018 0.00008 -0.00066 -0.00058 2.05447 R11 2.84953 0.00057 -0.00202 0.00290 0.00088 2.85041 R12 2.03598 -0.00040 0.00026 -0.00109 -0.00083 2.03515 R13 2.48672 -0.00084 0.00020 -0.00116 -0.00095 2.48577 R14 2.02865 -0.00010 0.00008 -0.00034 -0.00026 2.02839 R15 2.03194 -0.00040 0.00001 -0.00105 -0.00103 2.03090 A1 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 A2 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A3 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A4 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A5 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A6 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A7 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A8 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A9 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A10 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A11 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A12 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A13 1.91378 -0.00004 0.00064 -0.00076 -0.00012 1.91365 A14 1.89671 -0.00039 -0.00015 -0.00455 -0.00470 1.89201 A15 1.95591 0.00024 -0.00002 -0.00021 -0.00023 1.95568 A16 1.86874 0.00033 -0.00099 0.00550 0.00451 1.87325 A17 1.92079 -0.00021 0.00083 -0.00102 -0.00019 1.92060 A18 1.90567 0.00008 -0.00038 0.00127 0.00089 1.90657 A19 2.00722 0.00098 -0.00107 0.00597 0.00485 2.01207 A20 2.18557 -0.00084 0.00110 -0.00447 -0.00340 2.18216 A21 2.09040 -0.00013 -0.00002 -0.00146 -0.00152 2.08888 A22 2.12888 -0.00033 0.00050 -0.00228 -0.00181 2.12707 A23 2.13269 -0.00078 0.00067 -0.00511 -0.00447 2.12822 A24 2.02157 0.00111 -0.00118 0.00753 0.00631 2.02788 D1 3.12430 0.00044 -0.00072 0.02367 0.02294 -3.13595 D2 -0.01459 0.00026 0.00230 0.00459 0.00690 -0.00768 D3 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D4 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D5 0.09250 0.00009 -0.03562 -0.02230 -0.05791 0.03459 D6 -1.95393 -0.00023 -0.03467 -0.02913 -0.06380 -2.01773 D7 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D8 -3.04650 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D9 1.19026 -0.00040 -0.03178 -0.04741 -0.07919 1.11106 D10 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98582 D11 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D12 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D13 -1.07381 -0.00001 -0.00175 -0.04400 -0.04574 -1.11956 D14 -3.08017 -0.00028 0.00125 -0.04796 -0.04671 -3.12688 D15 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D16 1.06460 -0.00015 -0.00025 -0.04598 -0.04623 1.01837 D17 -1.04292 -0.00013 0.00033 -0.04438 -0.04405 -1.08697 D18 0.99432 0.00002 -0.00059 -0.04080 -0.04139 0.95293 D19 3.10184 0.00001 -0.00117 -0.04240 -0.04356 3.05828 D20 -0.91207 -0.00011 -0.03133 -0.04242 -0.07376 -0.98583 D21 2.22693 0.00006 -0.03422 -0.02415 -0.05836 2.16857 D22 -3.04650 -0.00008 -0.03272 -0.04058 -0.07331 -3.11980 D23 0.09250 0.00009 -0.03562 -0.02230 -0.05791 0.03459 D24 1.19026 -0.00040 -0.03178 -0.04741 -0.07920 1.11106 D25 -1.95393 -0.00023 -0.03467 -0.02913 -0.06380 -2.01773 D26 3.13658 -0.00012 0.00370 -0.01270 -0.00899 3.12759 D27 -0.01459 0.00026 0.00230 0.00459 0.00690 -0.00768 D28 -0.00773 0.00006 0.00068 0.00639 0.00705 -0.00068 D29 3.12429 0.00044 -0.00072 0.02368 0.02294 -3.13595 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.212878 0.001800 NO RMS Displacement 0.059597 0.001200 NO Predicted change in Energy=-1.164144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.922874 1.325615 -0.013952 2 1 0 -3.246990 1.076787 -0.811613 3 1 0 -4.889091 1.689206 -0.307826 4 6 0 -3.588327 1.186208 1.250547 5 1 0 -4.296258 1.441825 2.020825 6 6 0 -2.260365 0.667008 1.742616 7 1 0 -1.607834 0.457887 0.901054 8 1 0 -2.415934 -0.269565 2.272325 9 6 0 -1.566750 1.663241 2.704255 10 1 0 -2.213139 1.860860 3.553303 11 1 0 -0.662281 1.197277 3.087370 12 6 0 -1.206606 2.956570 2.016663 13 1 0 -0.581360 2.855805 1.145601 14 6 0 -1.585188 4.152707 2.411940 15 1 0 -1.288195 5.042438 1.890106 16 1 0 -2.204462 4.295519 3.278601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074707 0.000000 3 H 1.073376 1.823555 0.000000 4 C 1.315414 2.093081 2.091297 0.000000 5 H 2.072014 3.042519 2.415630 1.076956 0.000000 6 C 2.506637 2.768652 3.487034 1.508371 2.196043 7 H 2.636209 2.450122 3.707315 2.138913 3.074028 8 H 3.168995 3.466120 4.075595 2.130214 2.554942 9 C 3.613027 3.940617 4.484558 2.535272 2.822466 10 H 3.991865 4.553692 4.700905 2.765679 2.619821 11 H 4.501792 4.679455 5.443829 3.454820 3.795143 12 C 3.763179 3.961804 4.535433 3.064916 3.440991 13 H 3.853798 3.755153 4.693607 3.440991 4.070113 14 C 4.397974 4.755436 4.937787 3.763180 3.853797 15 H 4.937788 5.182910 5.389019 4.535434 4.693607 16 H 4.755436 5.308196 5.182910 3.961805 3.755153 6 7 8 9 10 6 C 0.000000 7 H 1.085244 0.000000 8 H 1.087181 1.750028 0.000000 9 C 1.548655 2.169355 2.154859 0.000000 10 H 2.169355 3.060907 2.494142 1.085244 0.000000 11 H 2.154859 2.494142 2.427184 1.087181 1.750028 12 C 2.535272 2.765679 3.454820 1.508371 2.138913 13 H 2.822467 2.619821 3.795143 2.196043 3.074028 14 C 3.613027 3.991865 4.501792 2.506637 2.636209 15 H 4.484558 4.700905 5.443829 3.487034 3.707315 16 H 3.940617 4.553692 4.679455 2.768652 2.450122 11 12 13 14 15 11 H 0.000000 12 C 2.130214 0.000000 13 H 2.554942 1.076956 0.000000 14 C 3.168995 1.315414 2.072014 0.000000 15 H 4.075595 2.091297 2.415630 1.073376 0.000000 16 H 3.466120 2.093081 3.042519 1.074707 1.823555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190685 -0.984509 -0.190900 2 1 0 2.339726 -0.915217 -1.252965 3 1 0 2.677383 -1.803664 0.303314 4 6 0 1.459388 -0.111614 0.467563 5 1 0 1.338513 -0.212824 1.532918 6 6 0 0.759556 1.073030 -0.150528 7 1 0 0.918747 1.080548 -1.224007 8 1 0 1.188223 1.989710 0.246845 9 6 0 -0.759555 1.073030 0.150528 10 1 0 -0.918747 1.080548 1.224007 11 1 0 -1.188223 1.989710 -0.246845 12 6 0 -1.459388 -0.111614 -0.467563 13 1 0 -1.338514 -0.212824 -1.532918 14 6 0 -2.190685 -0.984509 0.190900 15 1 0 -2.677384 -1.803663 -0.303314 16 1 0 -2.339726 -0.915217 1.252964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7598388 2.1814037 1.7816231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7203315747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 -0.005836 0.000000 Ang= 0.67 deg. 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 canonical form, NReq=4722959. 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) = -231.691646687 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293639 -0.000450971 -0.000588668 2 1 0.000207501 0.000254458 0.000188937 3 1 0.000117057 0.000316282 0.000160248 4 6 -0.000369063 -0.000966239 0.000252931 5 1 0.000230043 0.000421430 -0.000041785 6 6 -0.000311716 -0.000648335 -0.000471824 7 1 -0.000115971 0.000324842 0.000065091 8 1 -0.000121789 0.000109251 -0.000007653 9 6 0.000420908 0.000443729 0.000604954 10 1 -0.000099280 0.000078272 -0.000327453 11 1 0.000009753 0.000100584 -0.000128920 12 6 0.000952772 -0.000126733 0.000458492 13 1 -0.000433703 -0.000040102 -0.000206431 14 6 0.000238115 0.000555089 0.000520955 15 1 -0.000210519 -0.000141318 -0.000274148 16 1 -0.000220471 -0.000230240 -0.000204725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966239 RMS 0.000363745 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 0.000980670 RMS 0.000209694 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= -9.66D-05 DEPred=-1.16D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2447D-01 Trust test= 8.30D-01 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00258 0.01262 0.01575 Eigenvalues --- 0.02681 0.02681 0.02684 0.03354 0.03997 Eigenvalues --- 0.04022 0.05262 0.05335 0.09101 0.09695 Eigenvalues --- 0.12710 0.12805 0.15077 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.20807 0.21956 Eigenvalues --- 0.22000 0.22531 0.27372 0.28519 0.29200 Eigenvalues --- 0.36897 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37541 Eigenvalues --- 0.53930 0.61578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10606336D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82469 0.23068 -0.05537 Iteration 1 RMS(Cart)= 0.01179192 RMS(Int)= 0.00006609 Iteration 2 RMS(Cart)= 0.00009257 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 R2 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R3 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R4 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R5 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R6 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R7 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R8 2.92653 0.00098 -0.00113 0.00465 0.00352 2.93005 R9 2.05081 -0.00018 0.00030 -0.00095 -0.00065 2.05016 R10 2.05447 -0.00008 0.00013 -0.00048 -0.00035 2.05413 R11 2.85041 -0.00004 -0.00088 0.00135 0.00047 2.85088 R12 2.03515 -0.00008 0.00024 -0.00052 -0.00028 2.03487 R13 2.48577 0.00024 0.00024 0.00022 0.00046 2.48623 R14 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R15 2.03090 -0.00007 0.00019 -0.00045 -0.00026 2.03064 A1 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 A2 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A3 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A4 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A5 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A6 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A7 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A8 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A9 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A10 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A11 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A12 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A13 1.91365 -0.00017 0.00025 -0.00180 -0.00155 1.91210 A14 1.89201 0.00000 0.00077 -0.00145 -0.00068 1.89132 A15 1.95568 0.00026 0.00003 0.00042 0.00045 1.95613 A16 1.87325 0.00016 -0.00115 0.00369 0.00255 1.87580 A17 1.92060 -0.00012 0.00033 -0.00124 -0.00091 1.91969 A18 1.90657 -0.00013 -0.00029 0.00055 0.00026 1.90683 A19 2.01207 0.00006 -0.00123 0.00238 0.00111 2.01318 A20 2.18216 -0.00014 0.00099 -0.00223 -0.00127 2.18089 A21 2.08888 0.00009 0.00026 0.00000 0.00022 2.08911 A22 2.12707 -0.00007 0.00050 -0.00120 -0.00071 2.12635 A23 2.12822 -0.00017 0.00103 -0.00258 -0.00157 2.12665 A24 2.02788 0.00024 -0.00153 0.00382 0.00228 2.03016 D1 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 D2 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D3 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D4 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D5 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D6 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D7 2.16857 -0.00022 -0.00200 -0.01152 -0.01353 2.15504 D8 -3.11980 0.00023 0.00116 0.00460 0.00576 -3.11404 D9 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D10 -0.98582 0.00011 0.00173 0.00170 0.00344 -0.98238 D11 1.01837 -0.00004 0.00802 -0.02035 -0.01234 1.00603 D12 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D13 -1.11956 0.00005 0.00740 -0.01778 -0.01039 -1.12994 D14 -3.12688 -0.00013 0.00864 -0.02293 -0.01429 -3.14117 D15 -1.08697 -0.00004 0.00784 -0.02033 -0.01249 -1.09947 D16 1.01837 -0.00004 0.00802 -0.02035 -0.01234 1.00603 D17 -1.08697 -0.00004 0.00784 -0.02033 -0.01249 -1.09947 D18 0.95293 0.00005 0.00705 -0.01774 -0.01069 0.94224 D19 3.05828 0.00005 0.00722 -0.01776 -0.01054 3.04774 D20 -0.98583 0.00011 0.00173 0.00170 0.00344 -0.98238 D21 2.16857 -0.00022 -0.00200 -0.01152 -0.01353 2.15504 D22 -3.11980 0.00023 0.00116 0.00460 0.00576 -3.11404 D23 0.03459 -0.00010 -0.00258 -0.00862 -0.01120 0.02339 D24 1.11106 0.00019 0.00253 0.00052 0.00305 1.11411 D25 -2.01773 -0.00014 -0.00121 -0.01271 -0.01392 -2.03165 D26 3.12759 0.00046 0.00290 0.01361 0.01650 -3.13910 D27 -0.00768 -0.00010 -0.00039 0.00347 0.00308 -0.00461 D28 -0.00068 0.00012 -0.00099 -0.00017 -0.00116 -0.00184 D29 -3.13595 -0.00044 -0.00428 -0.01031 -0.01458 3.13265 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.040821 0.001800 NO RMS Displacement 0.011830 0.001200 NO Predicted change in Energy=-2.792929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.921773 1.333369 -0.008335 2 1 0 -3.241004 1.098388 -0.805851 3 1 0 -4.884908 1.707003 -0.299381 4 6 0 -3.590289 1.179054 1.255494 5 1 0 -4.296934 1.433249 2.027216 6 6 0 -2.258835 0.663952 1.743180 7 1 0 -1.607557 0.462197 0.899295 8 1 0 -2.409067 -0.274239 2.271185 9 6 0 -1.565630 1.661334 2.706922 10 1 0 -2.216733 1.862762 3.551019 11 1 0 -0.664399 1.193057 3.094298 12 6 0 -1.198815 2.952808 2.018821 13 1 0 -0.572951 2.849897 1.148637 14 6 0 -1.588482 4.149062 2.403649 15 1 0 -1.298670 5.036424 1.873991 16 1 0 -2.219608 4.291071 3.261675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074567 0.000000 3 H 1.073285 1.824650 0.000000 4 C 1.315658 2.092283 2.091029 0.000000 5 H 2.072242 3.041939 2.415307 1.076809 0.000000 6 C 2.506249 2.766035 3.486585 1.508622 2.196895 7 H 2.634070 2.445488 3.705050 2.138220 3.073743 8 H 3.173152 3.470501 4.082024 2.130487 2.557162 9 C 3.609929 3.932348 4.478565 2.537416 2.823835 10 H 3.982011 4.540453 4.687109 2.761078 2.614133 11 H 4.500722 4.675363 5.440027 3.455753 3.793635 12 C 3.761176 3.948187 4.529169 3.073763 3.450720 13 H 3.853966 3.742501 4.689983 3.450720 4.080055 14 C 4.380643 4.726344 4.912885 3.761175 3.853966 15 H 4.912885 5.144156 5.354409 4.529168 4.689983 16 H 4.726344 5.270791 5.144157 3.948187 3.742502 6 7 8 9 10 6 C 0.000000 7 H 1.084900 0.000000 8 H 1.086997 1.751239 0.000000 9 C 1.550517 2.169608 2.155852 0.000000 10 H 2.169608 3.060116 2.498348 1.084900 0.000000 11 H 2.155852 2.498348 2.423704 1.086997 1.751239 12 C 2.537416 2.761078 3.455753 1.508622 2.138220 13 H 2.823835 2.614133 3.793635 2.196895 3.073743 14 C 3.609929 3.982011 4.500722 2.506249 2.634070 15 H 4.478565 4.687109 5.440027 3.486585 3.705050 16 H 3.932348 4.540453 4.675363 2.766035 2.445488 11 12 13 14 15 11 H 0.000000 12 C 2.130487 0.000000 13 H 2.557162 1.076809 0.000000 14 C 3.173152 1.315658 2.072242 0.000000 15 H 4.082024 2.091029 2.415307 1.073285 0.000000 16 H 3.470501 2.092283 3.041939 1.074567 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181825 -0.988866 -0.192735 2 1 0 2.316233 -0.928101 -1.257130 3 1 0 2.660225 -1.813037 0.301043 4 6 0 1.463933 -0.106152 0.467873 5 1 0 1.345335 -0.205030 1.533554 6 6 0 0.759909 1.074602 -0.153505 7 1 0 0.913429 1.074815 -1.227487 8 1 0 1.188320 1.993851 0.237656 9 6 0 -0.759909 1.074602 0.153505 10 1 0 -0.913429 1.074816 1.227487 11 1 0 -1.188320 1.993851 -0.237657 12 6 0 -1.463933 -0.106152 -0.467873 13 1 0 -1.345334 -0.205030 -1.533554 14 6 0 -2.181826 -0.988866 0.192735 15 1 0 -2.660225 -1.813037 -0.301043 16 1 0 -2.316233 -0.928101 1.257130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302274 2.1899988 1.7854541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7389157332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000929 0.000000 Ang= -0.11 deg. 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 canonical form, NReq=4722959. 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) = -231.691662671 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079598 0.000216512 0.000053763 2 1 -0.000066082 -0.000102495 -0.000034643 3 1 -0.000049879 -0.000155081 -0.000036023 4 6 0.000369008 0.000408138 -0.000060650 5 1 -0.000020859 -0.000163701 0.000049731 6 6 -0.000381793 -0.000254170 -0.000041482 7 1 -0.000007626 -0.000027864 -0.000014498 8 1 0.000055587 -0.000009743 -0.000033959 9 6 0.000396390 0.000226883 0.000059257 10 1 0.000016600 0.000011061 0.000025434 11 1 -0.000044760 -0.000010538 0.000047163 12 6 -0.000525663 -0.000114849 -0.000130268 13 1 0.000136456 -0.000052754 0.000091159 14 6 -0.000166503 -0.000053795 -0.000159681 15 1 0.000115520 0.000032179 0.000116024 16 1 0.000094007 0.000050219 0.000068674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525663 RMS 0.000165034 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 0.000209580 RMS 0.000086425 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.60D-05 DEPred=-2.79D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7563D-01 Trust test= 5.72D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00266 0.01261 0.01691 Eigenvalues --- 0.02681 0.02682 0.02706 0.03907 0.04002 Eigenvalues --- 0.04226 0.05210 0.05340 0.09098 0.09664 Eigenvalues --- 0.12709 0.12800 0.14987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16103 0.20943 0.21963 Eigenvalues --- 0.22000 0.23025 0.27553 0.27861 0.28519 Eigenvalues --- 0.36800 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37538 Eigenvalues --- 0.53930 0.61574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.76139573D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70487 0.27252 0.01760 0.00502 Iteration 1 RMS(Cart)= 0.00697439 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 R2 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R3 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R4 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R5 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R6 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R7 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R8 2.93005 0.00014 -0.00122 0.00155 0.00033 2.93039 R9 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R10 2.05413 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R11 2.85088 -0.00020 -0.00009 -0.00042 -0.00052 2.85036 R12 2.03487 0.00001 0.00009 -0.00007 0.00002 2.03489 R13 2.48623 0.00002 -0.00012 0.00019 0.00007 2.48630 R14 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R15 2.03064 0.00001 0.00010 -0.00007 0.00003 2.03067 A1 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 A2 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A3 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A4 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A5 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A6 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A7 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A8 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A9 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A12 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A13 1.91210 0.00007 0.00044 -0.00052 -0.00008 1.91202 A14 1.89132 0.00005 0.00031 0.00046 0.00077 1.89210 A15 1.95613 -0.00020 -0.00013 -0.00044 -0.00056 1.95557 A16 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A17 1.91969 0.00001 0.00025 -0.00082 -0.00058 1.91911 A18 1.90683 0.00012 -0.00009 0.00079 0.00070 1.90753 A19 2.01318 -0.00010 -0.00040 -0.00014 -0.00053 2.01265 A20 2.18089 0.00008 0.00042 -0.00012 0.00031 2.18120 A21 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A22 2.12635 0.00002 0.00024 -0.00013 0.00011 2.12647 A23 2.12665 0.00003 0.00054 -0.00033 0.00022 2.12687 A24 2.03016 -0.00005 -0.00078 0.00046 -0.00031 2.02985 D1 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 D2 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D3 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D4 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D5 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D6 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D7 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D8 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D9 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D10 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D11 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D12 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D13 -1.12994 0.00011 0.00416 0.00589 0.01004 -1.11990 D14 -3.14117 -0.00003 0.00523 0.00246 0.00769 -3.13348 D15 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D16 1.00603 0.00004 0.00470 0.00417 0.00887 1.01490 D17 -1.09947 -0.00002 0.00467 0.00316 0.00783 -1.09164 D18 0.94224 -0.00001 0.00411 0.00386 0.00797 0.95021 D19 3.04774 0.00005 0.00413 0.00487 0.00901 3.05675 D20 -0.98238 -0.00008 0.00167 -0.00082 0.00085 -0.98154 D21 2.15504 0.00005 0.00642 -0.00084 0.00558 2.16063 D22 -3.11404 -0.00005 0.00102 0.00073 0.00175 -3.11229 D23 0.02339 0.00009 0.00577 0.00071 0.00648 0.02987 D24 1.11411 -0.00006 0.00192 0.00001 0.00193 1.11604 D25 -2.03165 0.00007 0.00667 -0.00001 0.00666 -2.02498 D26 -3.13910 -0.00021 -0.00479 -0.00050 -0.00528 3.13881 D27 -0.00461 0.00003 -0.00114 0.00009 -0.00105 -0.00566 D28 -0.00184 -0.00007 0.00016 -0.00051 -0.00035 -0.00219 D29 3.13265 0.00017 0.00381 0.00007 0.00388 3.13653 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.023781 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.277688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920096 1.330368 -0.011386 2 1 0 -3.241418 1.085804 -0.807822 3 1 0 -4.882773 1.703470 -0.304637 4 6 0 -3.588423 1.183654 1.253337 5 1 0 -4.294193 1.443995 2.023824 6 6 0 -2.260253 0.663865 1.744150 7 1 0 -1.608956 0.457672 0.901328 8 1 0 -2.414652 -0.272677 2.273852 9 6 0 -1.564237 1.661467 2.705921 10 1 0 -2.212146 1.861317 3.552873 11 1 0 -0.660570 1.194782 3.089491 12 6 0 -1.203811 2.954069 2.017163 13 1 0 -0.582873 2.852600 1.143277 14 6 0 -1.588965 4.149827 2.408155 15 1 0 -1.300022 5.038491 1.880202 16 1 0 -2.212269 4.290685 3.272087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073288 1.824487 0.000000 4 C 1.315696 2.092454 2.091131 0.000000 5 H 2.072423 3.042179 2.415674 1.076819 0.000000 6 C 2.506234 2.766456 3.486533 1.508348 2.196300 7 H 2.633631 2.445542 3.704624 2.137580 3.073000 8 H 3.171502 3.467813 4.079875 2.130749 2.557763 9 C 3.611573 3.935825 4.480837 2.536856 2.822270 10 H 3.987849 4.547140 4.694416 2.764278 2.616690 11 H 4.500926 4.675651 5.441127 3.455997 3.794861 12 C 3.758939 3.952569 4.526534 3.066623 3.439597 13 H 3.845451 3.741152 4.680394 3.439597 4.066132 14 C 4.386080 4.739340 4.918645 3.758939 3.845451 15 H 4.918645 5.159286 5.360223 4.526534 4.680394 16 H 4.739340 5.289241 5.159286 3.952569 3.741152 6 7 8 9 10 6 C 0.000000 7 H 1.084920 0.000000 8 H 1.086985 1.751108 0.000000 9 C 1.550694 2.169719 2.156572 0.000000 10 H 2.169719 3.060188 2.496163 1.084920 0.000000 11 H 2.156572 2.496163 2.428067 1.086985 1.751108 12 C 2.536856 2.764278 3.455997 1.508348 2.137580 13 H 2.822270 2.616690 3.794861 2.196300 3.073000 14 C 3.611573 3.987849 4.500926 2.506234 2.633631 15 H 4.480837 4.694416 5.441127 3.486533 3.704624 16 H 3.935825 4.547140 4.675651 2.766456 2.445542 11 12 13 14 15 11 H 0.000000 12 C 2.130749 0.000000 13 H 2.557763 1.076819 0.000000 14 C 3.171502 1.315696 2.072423 0.000000 15 H 4.079875 2.091131 2.415674 1.073288 0.000000 16 H 3.467813 2.092454 3.042179 1.074582 1.824487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184633 -0.986883 -0.191837 2 1 0 2.328065 -0.919103 -1.254644 3 1 0 2.663157 -1.811557 0.300987 4 6 0 1.459979 -0.109461 0.468513 5 1 0 1.335342 -0.213298 1.533042 6 6 0 0.760648 1.075093 -0.150260 7 1 0 0.918690 1.079240 -1.223600 8 1 0 1.188839 1.992224 0.246046 9 6 0 -0.760648 1.075093 0.150260 10 1 0 -0.918690 1.079240 1.223600 11 1 0 -1.188839 1.992224 -0.246046 12 6 0 -1.459979 -0.109461 -0.468513 13 1 0 -1.335342 -0.213298 -1.533042 14 6 0 -2.184633 -0.986883 0.191837 15 1 0 -2.663157 -1.811557 -0.300987 16 1 0 -2.328065 -0.919103 1.254644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385452 2.1889603 1.7850023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7517987026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000737 0.000000 Ang= 0.08 deg. 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 canonical form, NReq=4722959. 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) = -231.691666872 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000675 -0.000023667 0.000065974 2 1 -0.000000549 -0.000004269 -0.000004975 3 1 0.000007457 0.000009424 -0.000000635 4 6 -0.000001272 0.000007316 -0.000010531 5 1 -0.000014058 0.000002862 -0.000003963 6 6 -0.000033004 -0.000034484 -0.000114191 7 1 0.000041622 -0.000020425 0.000005002 8 1 0.000011646 0.000031558 0.000004367 9 6 -0.000002909 0.000101739 0.000070418 10 1 -0.000012932 -0.000033306 0.000029968 11 1 -0.000025707 -0.000005225 -0.000021506 12 6 -0.000008005 0.000010065 -0.000000778 13 1 0.000005966 0.000012293 -0.000005900 14 6 0.000041174 -0.000054715 -0.000014963 15 1 -0.000011116 -0.000002570 -0.000003826 16 1 0.000001012 0.000003405 0.000005539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114191 RMS 0.000031710 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 0.000062001 RMS 0.000018918 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.20D-06 DEPred=-4.28D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 2.4000D+00 9.5326D-02 Trust test= 9.82D-01 RLast= 3.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00237 0.00279 0.01262 0.01671 Eigenvalues --- 0.02681 0.02681 0.02723 0.03949 0.04005 Eigenvalues --- 0.04656 0.05228 0.05339 0.09094 0.09652 Eigenvalues --- 0.12705 0.12844 0.15142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16176 0.21000 0.21961 Eigenvalues --- 0.22000 0.22670 0.27175 0.27799 0.28519 Eigenvalues --- 0.36845 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37248 0.37572 Eigenvalues --- 0.53930 0.61780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.65375061D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83476 0.11308 0.04655 -0.00335 0.00895 Iteration 1 RMS(Cart)= 0.00188466 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R2 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R3 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R4 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R5 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R6 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R7 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R8 2.93039 0.00005 -0.00030 0.00043 0.00013 2.93051 R9 2.05020 0.00002 0.00003 0.00003 0.00006 2.05027 R10 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R11 2.85036 -0.00001 0.00017 -0.00021 -0.00004 2.85033 R12 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R13 2.48630 -0.00006 -0.00004 -0.00006 -0.00010 2.48621 R14 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R15 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 A1 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 A2 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A3 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A4 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A5 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A6 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A7 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A8 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A12 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A13 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A14 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A15 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A16 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A17 1.91911 0.00004 0.00010 0.00033 0.00042 1.91954 A18 1.90753 0.00000 -0.00011 -0.00001 -0.00012 1.90741 A19 2.01265 0.00001 0.00007 -0.00002 0.00004 2.01269 A20 2.18120 0.00000 -0.00003 0.00004 0.00001 2.18121 A21 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A22 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A23 2.12687 0.00000 0.00003 0.00000 0.00003 2.12690 A24 2.02985 0.00000 -0.00003 -0.00001 -0.00005 2.02980 D1 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 D2 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D3 -0.00219 0.00001 0.00004 0.00031 0.00035 -0.00185 D4 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D5 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D6 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D7 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D8 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D9 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D10 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D11 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D12 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D13 -1.11990 -0.00004 -0.00076 0.00011 -0.00065 -1.12055 D14 -3.13348 0.00003 -0.00034 0.00083 0.00050 -3.13298 D15 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D16 1.01490 0.00000 -0.00055 0.00047 -0.00008 1.01483 D17 -1.09164 0.00002 -0.00041 0.00071 0.00029 -1.09134 D18 0.95021 0.00000 -0.00049 0.00058 0.00009 0.95030 D19 3.05675 -0.00002 -0.00063 0.00034 -0.00028 3.05647 D20 -0.98154 0.00002 0.00190 0.00037 0.00227 -0.97926 D21 2.16063 0.00002 0.00209 0.00043 0.00252 2.16315 D22 -3.11229 0.00001 0.00171 0.00017 0.00189 -3.11040 D23 0.02987 0.00001 0.00189 0.00024 0.00213 0.03200 D24 1.11604 -0.00001 0.00180 0.00000 0.00181 1.11784 D25 -2.02498 -0.00001 0.00199 0.00006 0.00205 -2.02294 D26 3.13881 0.00001 -0.00015 0.00024 0.00009 3.13890 D27 -0.00566 0.00000 -0.00016 0.00011 -0.00005 -0.00570 D28 -0.00219 0.00001 0.00004 0.00030 0.00034 -0.00185 D29 3.13653 0.00001 0.00003 0.00017 0.00021 3.13674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006952 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.707384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920861 1.328301 -0.012154 2 1 0 -3.242773 1.082125 -0.808607 3 1 0 -4.883560 1.701279 -0.305479 4 6 0 -3.588454 1.183749 1.252571 5 1 0 -4.293779 1.445508 2.022997 6 6 0 -2.260174 0.664399 1.743486 7 1 0 -1.608359 0.458358 0.900984 8 1 0 -2.414440 -0.272163 2.273131 9 6 0 -1.564893 1.662014 2.705882 10 1 0 -2.213112 1.861322 3.552766 11 1 0 -0.661326 1.195286 3.089549 12 6 0 -1.204162 2.954688 2.017465 13 1 0 -0.584431 2.853229 1.142709 14 6 0 -1.587476 4.150538 2.409806 15 1 0 -1.298471 5.039251 1.881975 16 1 0 -2.209386 4.291503 3.274734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073285 1.824464 0.000000 4 C 1.315644 2.092433 2.091089 0.000000 5 H 2.072352 3.042143 2.415586 1.076827 0.000000 6 C 2.506177 2.766437 3.486479 1.508327 2.196317 7 H 2.634063 2.446036 3.705043 2.137892 3.073248 8 H 3.170697 3.466604 4.079247 2.130618 2.558295 9 C 3.612433 3.937408 4.481449 2.536859 2.821352 10 H 3.988631 4.548508 4.694993 2.764339 2.615773 11 H 4.501425 4.676783 5.441462 3.455822 3.794056 12 C 3.760976 3.955895 4.528252 3.066943 3.438515 13 H 3.845891 3.743157 4.680464 3.438515 4.063969 14 C 4.390398 4.744823 4.922988 3.760976 3.845891 15 H 4.922988 5.165113 5.364688 4.528252 4.680464 16 H 4.744823 5.295438 5.165113 3.955895 3.743157 6 7 8 9 10 6 C 0.000000 7 H 1.084954 0.000000 8 H 1.086954 1.751061 0.000000 9 C 1.550760 2.169870 2.156396 0.000000 10 H 2.169870 3.060390 2.495948 1.084954 0.000000 11 H 2.156396 2.495948 2.427624 1.086954 1.751061 12 C 2.536859 2.764339 3.455822 1.508327 2.137892 13 H 2.821352 2.615773 3.794056 2.196317 3.073248 14 C 3.612433 3.988631 4.501425 2.506177 2.634063 15 H 4.481449 4.694993 5.441462 3.486479 3.705043 16 H 3.937408 4.548508 4.676783 2.766437 2.446036 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.558295 1.076827 0.000000 14 C 3.170697 1.315644 2.072352 0.000000 15 H 4.079247 2.091089 2.415586 1.073285 0.000000 16 H 3.466604 2.092433 3.042143 1.074589 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186846 -0.985935 -0.191322 2 1 0 2.332018 -0.917170 -1.253837 3 1 0 2.665332 -1.810560 0.301614 4 6 0 1.460156 -0.109866 0.468485 5 1 0 1.334025 -0.214636 1.532755 6 6 0 0.760637 1.074450 -0.150484 7 1 0 0.918477 1.078850 -1.223886 8 1 0 1.188657 1.991621 0.245831 9 6 0 -0.760637 1.074450 0.150484 10 1 0 -0.918477 1.078850 1.223886 11 1 0 -1.188657 1.991621 -0.245831 12 6 0 -1.460156 -0.109866 -0.468485 13 1 0 -1.334025 -0.214636 -1.532755 14 6 0 -2.186846 -0.985935 0.191322 15 1 0 -2.665332 -1.810560 -0.301614 16 1 0 -2.332018 -0.917170 1.253837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7350201845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\guache15hexadieneHF321Gopti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667013 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008776 0.000005749 -0.000015513 2 1 0.000001644 0.000003326 -0.000000135 3 1 -0.000001481 -0.000003437 -0.000000623 4 6 0.000016780 -0.000003850 0.000010140 5 1 0.000003388 0.000004087 -0.000000283 6 6 -0.000033287 -0.000021524 -0.000013947 7 1 0.000001238 0.000008455 0.000009212 8 1 0.000004678 -0.000003164 0.000008209 9 6 0.000029958 0.000027760 0.000009889 10 1 -0.000002362 -0.000006350 -0.000010582 11 1 0.000002200 -0.000009717 0.000000174 12 6 -0.000004651 -0.000018869 0.000004645 13 1 -0.000004927 -0.000001205 -0.000001592 14 6 -0.000004054 0.000018283 -0.000000126 15 1 0.000002881 0.000000814 0.000002330 16 1 -0.000003229 -0.000000358 -0.000001798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033287 RMS 0.000010858 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 0.000018439 RMS 0.000005624 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.41D-07 DEPred=-1.71D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.49D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01709 Eigenvalues --- 0.02681 0.02681 0.02782 0.04005 0.04292 Eigenvalues --- 0.04970 0.05190 0.05340 0.08857 0.09093 Eigenvalues --- 0.12705 0.12827 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16209 0.21031 0.21961 Eigenvalues --- 0.22000 0.22665 0.26403 0.27636 0.28519 Eigenvalues --- 0.36824 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37360 0.38090 Eigenvalues --- 0.53930 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.13018662D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97034 0.08214 -0.03731 -0.01627 0.00110 Iteration 1 RMS(Cart)= 0.00033102 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R5 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R6 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R7 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R8 2.93051 0.00002 0.00006 0.00003 0.00009 2.93060 R9 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R10 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R11 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R13 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A2 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A3 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A4 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A5 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A6 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A7 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A8 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A12 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A13 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A14 1.89181 0.00000 0.00004 -0.00009 -0.00005 1.89176 A15 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A16 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A17 1.91954 0.00000 -0.00006 0.00008 0.00003 1.91956 A18 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A19 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A20 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A21 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A22 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 D2 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D3 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D4 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D5 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D6 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D7 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D8 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D9 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D10 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D11 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D12 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D13 -1.12055 0.00001 0.00044 0.00015 0.00059 -1.11996 D14 -3.13298 0.00000 0.00022 0.00027 0.00049 -3.13250 D15 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D16 1.01483 0.00000 0.00033 0.00021 0.00054 1.01536 D17 -1.09134 0.00000 0.00026 0.00020 0.00046 -1.09089 D18 0.95030 0.00000 0.00030 0.00013 0.00042 0.95072 D19 3.05647 0.00000 0.00037 0.00014 0.00051 3.05697 D20 -0.97926 0.00000 0.00011 -0.00007 0.00004 -0.97922 D21 2.16315 0.00000 0.00008 -0.00010 -0.00002 2.16312 D22 -3.11040 0.00001 0.00020 -0.00004 0.00017 -3.11024 D23 0.03200 0.00000 0.00017 -0.00007 0.00010 0.03211 D24 1.11784 0.00000 0.00018 -0.00014 0.00004 1.11788 D25 -2.02294 0.00000 0.00015 -0.00017 -0.00003 -2.02296 D26 3.13890 0.00000 -0.00002 -0.00004 -0.00006 3.13884 D27 -0.00570 0.00000 -0.00001 -0.00003 -0.00005 -0.00575 D28 -0.00185 0.00000 -0.00005 -0.00007 -0.00012 -0.00197 D29 3.13674 0.00000 -0.00005 -0.00007 -0.00012 3.13662 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.009941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.299 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8624 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8384 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7073 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9739 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3188 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9813 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2864 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0435 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4587 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5558 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3928 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5558 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3928 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0435 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4587 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9813 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2864 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3188 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9739 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7218 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3268 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1058 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8456 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8337 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.9057 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9391 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.213 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0476 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1076 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1452 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1226 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.2028 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.5068 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.5294 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1452 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.5294 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.448 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1226 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1076 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9391 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.213 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8337 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0476 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9057 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8456 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3268 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1058 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.920861 1.328301 -0.012154 2 1 0 -3.242773 1.082125 -0.808607 3 1 0 -4.883560 1.701279 -0.305479 4 6 0 -3.588454 1.183749 1.252571 5 1 0 -4.293779 1.445508 2.022997 6 6 0 -2.260174 0.664399 1.743486 7 1 0 -1.608359 0.458358 0.900984 8 1 0 -2.414440 -0.272163 2.273131 9 6 0 -1.564893 1.662014 2.705882 10 1 0 -2.213112 1.861322 3.552766 11 1 0 -0.661326 1.195286 3.089549 12 6 0 -1.204162 2.954688 2.017465 13 1 0 -0.584431 2.853229 1.142709 14 6 0 -1.587476 4.150538 2.409806 15 1 0 -1.298471 5.039251 1.881975 16 1 0 -2.209386 4.291503 3.274734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073285 1.824464 0.000000 4 C 1.315644 2.092433 2.091089 0.000000 5 H 2.072352 3.042143 2.415586 1.076827 0.000000 6 C 2.506177 2.766437 3.486479 1.508327 2.196317 7 H 2.634063 2.446036 3.705043 2.137892 3.073248 8 H 3.170697 3.466604 4.079247 2.130618 2.558295 9 C 3.612433 3.937408 4.481449 2.536859 2.821352 10 H 3.988631 4.548508 4.694993 2.764339 2.615773 11 H 4.501425 4.676783 5.441462 3.455822 3.794056 12 C 3.760976 3.955895 4.528252 3.066943 3.438515 13 H 3.845891 3.743157 4.680464 3.438515 4.063969 14 C 4.390398 4.744823 4.922988 3.760976 3.845891 15 H 4.922988 5.165113 5.364688 4.528252 4.680464 16 H 4.744823 5.295438 5.165113 3.955895 3.743157 6 7 8 9 10 6 C 0.000000 7 H 1.084954 0.000000 8 H 1.086954 1.751061 0.000000 9 C 1.550760 2.169870 2.156396 0.000000 10 H 2.169870 3.060390 2.495948 1.084954 0.000000 11 H 2.156396 2.495948 2.427624 1.086954 1.751061 12 C 2.536859 2.764339 3.455822 1.508327 2.137892 13 H 2.821352 2.615773 3.794056 2.196317 3.073248 14 C 3.612433 3.988631 4.501425 2.506177 2.634063 15 H 4.481449 4.694993 5.441462 3.486479 3.705043 16 H 3.937408 4.548508 4.676783 2.766437 2.446036 11 12 13 14 15 11 H 0.000000 12 C 2.130618 0.000000 13 H 2.558295 1.076827 0.000000 14 C 3.170697 1.315644 2.072352 0.000000 15 H 4.079247 2.091089 2.415586 1.073285 0.000000 16 H 3.466604 2.092433 3.042143 1.074589 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186846 -0.985935 -0.191322 2 1 0 2.332018 -0.917170 -1.253837 3 1 0 2.665332 -1.810560 0.301614 4 6 0 1.460156 -0.109866 0.468485 5 1 0 1.334025 -0.214636 1.532755 6 6 0 0.760637 1.074450 -0.150484 7 1 0 0.918477 1.078850 -1.223886 8 1 0 1.188657 1.991621 0.245831 9 6 0 -0.760637 1.074450 0.150484 10 1 0 -0.918477 1.078850 1.223886 11 1 0 -1.188657 1.991621 -0.245831 12 6 0 -1.460156 -0.109866 -0.468485 13 1 0 -1.334025 -0.214636 -1.532755 14 6 0 -2.186846 -0.985935 0.191322 15 1 0 -2.665332 -1.810560 -0.301614 16 1 0 -2.332018 -0.917170 1.253837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453024 2.1862304 1.7837407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18675 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399980 0.396373 0.549008 -0.040203 -0.078352 2 H 0.399980 0.471999 -0.021818 -0.055068 0.002328 -0.001965 3 H 0.396373 -0.021818 0.467190 -0.051147 -0.002165 0.002631 4 C 0.549008 -0.055068 -0.051147 5.266743 0.398151 0.267084 5 H -0.040203 0.002328 -0.002165 0.398151 0.461019 -0.041260 6 C -0.078352 -0.001965 0.002631 0.267084 -0.041260 5.458647 7 H 0.001955 0.002358 0.000056 -0.050525 0.002267 0.391224 8 H 0.000533 0.000080 -0.000064 -0.048825 -0.000154 0.387698 9 C 0.000849 0.000001 -0.000071 -0.090300 -0.000404 0.248406 10 H 0.000081 0.000004 0.000001 -0.001260 0.001946 -0.041192 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 12 C 0.000695 0.000027 0.000006 0.001770 0.000186 -0.090300 13 H 0.000059 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000695 0.000059 0.000849 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001955 0.000533 0.000849 0.000081 -0.000049 0.000695 2 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050525 -0.048825 -0.090300 -0.001260 0.003923 0.001770 5 H 0.002267 -0.000154 -0.000404 0.001946 -0.000024 0.000186 6 C 0.391224 0.387698 0.248406 -0.041192 -0.045026 -0.090300 7 H 0.500997 -0.023227 -0.041192 0.002907 -0.001292 -0.001260 8 H -0.023227 0.503827 -0.045026 -0.001292 -0.001411 0.003923 9 C -0.041192 -0.045026 5.458647 0.391224 0.387698 0.267084 10 H 0.002907 -0.001292 0.391224 0.500997 -0.023227 -0.050525 11 H -0.001292 -0.001411 0.387698 -0.023227 0.503827 -0.048825 12 C -0.001260 0.003923 0.267084 -0.050525 -0.048825 5.266743 13 H 0.001946 -0.000024 -0.041260 0.002267 -0.000154 0.398151 14 C 0.000081 -0.000049 -0.078352 0.001955 0.000533 0.549008 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051147 16 H 0.000004 0.000000 -0.001965 0.002358 0.000080 -0.055068 13 14 15 16 1 C 0.000059 -0.000064 0.000004 0.000000 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000059 0.000001 0.000028 6 C -0.000404 0.000849 -0.000071 0.000001 7 H 0.001946 0.000081 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041260 -0.078352 0.002631 -0.001965 10 H 0.002267 0.001955 0.000056 0.002358 11 H -0.000154 0.000533 -0.000064 0.000080 12 C 0.398151 0.549008 -0.051147 -0.055068 13 H 0.461019 -0.040203 -0.002165 0.002328 14 C -0.040203 5.187656 0.396373 0.399980 15 H -0.002165 0.396373 0.467190 -0.021818 16 H 0.002328 0.399980 -0.021818 0.471999 Mulliken charges: 1 1 C -0.418525 2 H 0.202046 3 H 0.209002 4 C -0.190466 5 H 0.218206 6 C -0.457970 7 H 0.213699 8 H 0.224010 9 C -0.457970 10 H 0.213699 11 H 0.224010 12 C -0.190466 13 H 0.218206 14 C -0.418525 15 H 0.209002 16 H 0.202046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C 0.027740 6 C -0.020262 9 C -0.020262 12 C 0.027740 14 C -0.007477 Electronic spatial extent (au): = 735.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7337 YY= -38.3918 ZZ= -36.3672 XY= 0.0000 XZ= -0.6179 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9028 YY= 0.4391 ZZ= 2.4637 XY= 0.0000 XZ= -0.6179 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2401 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2195 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8679 YYZ= 0.0000 XYZ= -0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2746 YYYY= -250.2679 ZZZZ= -92.9494 XXXY= 0.0000 XXXZ= -8.4342 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2451 ZZZY= 0.0000 XXYY= -136.6757 XXZZ= -121.0388 YYZZ= -59.6673 XXYZ= 0.0000 YYXZ= 3.8693 ZZXY= 0.0000 N-N= 2.187350201845D+02 E-N=-9.757211375760D+02 KE= 2.312793724585D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|SFL10|05-Feb-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.920 8611076,1.3283008688,-0.0121542812|H,-3.2427734753,1.0821250115,-0.808 606622|H,-4.8835600542,1.7012792266,-0.3054785191|C,-3.5884541288,1.18 37488253,1.2525707484|H,-4.2937785917,1.4455082402,2.0229966546|C,-2.2 60173885,0.6643985222,1.7434863357|H,-1.608359448,0.45835753,0.9009835 083|H,-2.4144401775,-0.2721627104,2.2731314627|C,-1.5648926168,1.66201 40304,2.7058818506|H,-2.2131121407,1.8613224782,3.552766469|H,-0.66132 55138,1.1952863423,3.0895493457|C,-1.2041617409,2.9546880724,2.0174645 982|H,-0.5844314175,2.8532291585,1.1427091574|C,-1.5874764193,4.150537 9944,2.409806177|H,-1.2984708164,5.0392510679,1.8819747075|H,-2.209385 5964,4.2915030017,3.2747336673||Version=EM64W-G09RevD.01|State=1-A|HF= -231.691667|RMSD=7.504e-009|RMSF=1.086e-005|Dipole=0.0611519,-0.114525 1,0.0745372|Quadrupole=-0.206074,-0.6122492,0.8183232,-1.216272,-1.431 8858,-0.444442|PG=C01 [X(C6H10)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 16:15:10 2014.