Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1244. 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-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- gauche1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.51104 -1.9606 -0.07979 C -5.30736 -1.3982 0.18748 H -6.98516 -1.78675 -1.02313 H -6.98729 -2.5785 0.65252 H -4.83111 -0.7803 -0.54484 C -4.62499 -1.64843 1.54518 C -5.03189 -3.03548 2.07631 C -6.56082 -3.08942 2.25254 C -7.36211 -2.34904 1.44858 H -3.56268 -1.61095 1.42273 H -4.93047 -0.89602 2.24193 H -4.72641 -3.78789 1.37955 H -4.55777 -3.20934 3.01965 H -6.99047 -3.71145 3.00976 H -6.93246 -1.72701 0.69137 H -8.42442 -2.38652 1.57103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,10) 1.07 estimate D2E/DX2 ! ! R8 R(6,11) 1.07 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,12) 1.07 estimate D2E/DX2 ! ! R11 R(7,13) 1.07 estimate D2E/DX2 ! ! R12 R(8,9) 1.3552 estimate D2E/DX2 ! ! R13 R(8,14) 1.07 estimate D2E/DX2 ! ! R14 R(9,15) 1.07 estimate D2E/DX2 ! ! R15 R(9,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,10) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,11) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,10) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,6,11) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,13) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,7,13) 109.4712 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,14) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,14) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,15) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,9,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,2,6,10) 150.0 estimate D2E/DX2 ! ! D7 D(1,2,6,11) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,2,6,10) -30.0 estimate D2E/DX2 ! ! D10 D(5,2,6,11) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,12) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,13) 180.0 estimate D2E/DX2 ! ! D14 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,6,7,12) -60.0 estimate D2E/DX2 ! ! D16 D(10,6,7,13) 60.0 estimate D2E/DX2 ! ! D17 D(11,6,7,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,6,7,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,6,7,13) -60.0 estimate D2E/DX2 ! ! D20 D(6,7,8,9) 30.0 estimate D2E/DX2 ! ! D21 D(6,7,8,14) -150.0 estimate D2E/DX2 ! ! D22 D(12,7,8,9) -90.0 estimate D2E/DX2 ! ! D23 D(12,7,8,14) 90.0 estimate D2E/DX2 ! ! D24 D(13,7,8,9) 150.0 estimate D2E/DX2 ! ! D25 D(13,7,8,14) -30.0 estimate D2E/DX2 ! ! D26 D(7,8,9,15) 0.0 estimate D2E/DX2 ! ! D27 D(7,8,9,16) -179.9998 estimate D2E/DX2 ! ! D28 D(14,8,9,15) -180.0 estimate D2E/DX2 ! ! D29 D(14,8,9,16) 0.0002 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 -6.511042 -1.960602 -0.079793 2 6 0 -5.307364 -1.398202 0.187476 3 1 0 -6.985158 -1.786747 -1.023133 4 1 0 -6.987293 -2.578499 0.652524 5 1 0 -4.831115 -0.780302 -0.544840 6 6 0 -4.624991 -1.648425 1.545178 7 6 0 -5.031890 -3.035485 2.076307 8 6 0 -6.560822 -3.089418 2.252541 9 6 0 -7.362113 -2.349045 1.448585 10 1 0 -3.562681 -1.610952 1.422729 11 1 0 -4.930469 -0.896019 2.241933 12 1 0 -4.726413 -3.787891 1.379552 13 1 0 -4.557774 -3.209341 3.019646 14 1 0 -6.990472 -3.711454 3.009755 15 1 0 -6.932464 -1.727009 0.691371 16 1 0 -8.424423 -2.386516 1.571035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 C 2.827019 2.514809 3.870547 2.461625 3.463607 8 C 2.591620 2.948875 3.550642 1.732909 4.018613 9 C 1.791968 2.591620 2.562745 0.909314 3.583385 10 H 3.327561 2.148263 4.210284 3.641062 2.483995 11 H 3.003658 2.148263 3.959267 3.096367 2.790944 12 H 2.941697 2.732978 3.857383 2.665104 3.572092 13 H 3.870547 3.444314 4.925447 3.450188 4.322095 14 H 3.583385 4.018613 4.468637 2.615366 5.088185 15 H 0.909316 1.732909 1.716353 0.854137 2.615366 16 H 2.562745 3.550642 3.026700 1.716352 4.468637 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.514809 1.540000 0.000000 9 C 2.827019 2.509019 1.355200 0.000000 10 H 1.070000 2.148263 3.444314 3.870547 0.000000 11 H 1.070000 2.148263 2.732978 2.941697 1.747303 12 H 2.148263 1.070000 2.148263 3.003658 2.468846 13 H 2.148263 1.070000 2.148263 3.327561 2.468846 14 H 3.463607 2.272510 1.070000 2.105120 4.322095 15 H 2.461624 2.691159 2.105120 1.070000 3.450187 16 H 3.870546 3.490808 2.105120 1.070000 4.925447 11 12 13 14 15 11 H 0.000000 12 H 3.024610 0.000000 13 H 2.468846 1.747303 0.000000 14 H 3.572092 2.790944 2.483995 0.000000 15 H 2.665103 3.096368 3.641061 3.052261 0.000000 16 H 3.857383 3.959267 4.210284 2.425200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828512 -1.180887 -0.341108 2 6 0 -1.474430 -0.040810 0.004698 3 1 0 -1.388138 -2.054537 -0.602744 4 1 0 0.241099 -1.207385 -0.352503 5 1 0 -2.544041 -0.014312 0.016096 6 6 0 -0.668987 1.216595 0.381255 7 6 0 0.668988 1.216595 -0.381255 8 6 0 1.474430 -0.040810 -0.004698 9 6 0 0.828512 -1.180887 0.341108 10 1 0 -1.228613 2.090246 0.119622 11 1 0 -0.479368 1.216595 1.434320 12 1 0 0.479368 1.216595 -1.434320 13 1 0 1.228613 2.090246 -0.119621 14 1 0 2.544041 -0.014312 -0.016096 15 1 0 -0.241099 -1.207385 0.352505 16 1 0 1.388138 -2.054537 0.602744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373041 2.6292970 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 243.2857723867 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= 4.57D-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=4724934. 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) = -231.009836404 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670535 0.526017 0.337460 0.656750 -0.041535 -0.131918 2 C 0.526017 5.484742 -0.028927 -0.005553 0.412172 0.309622 3 H 0.337460 -0.028927 0.400725 -0.033573 -0.003487 0.002787 4 H 0.656750 -0.005553 -0.033573 0.989376 0.002209 -0.013654 5 H -0.041535 0.412172 -0.003487 0.002209 0.422575 -0.025382 6 C -0.131918 0.309622 0.002787 -0.013654 -0.025382 5.473728 7 C 0.030684 -0.103940 -0.000568 0.020809 0.002461 0.210388 8 C -0.108051 0.023437 0.002212 -0.146138 -0.000165 -0.103940 9 C -0.797764 -0.108051 0.025018 -0.481889 -0.000621 0.030684 10 H 0.004917 -0.040888 -0.000079 0.000388 -0.000976 0.377189 11 H -0.004262 -0.057976 0.000050 -0.000915 0.000319 0.391505 12 H 0.011675 -0.007446 -0.000124 0.004336 0.000196 -0.054040 13 H -0.001362 0.004551 0.000008 -0.000690 -0.000044 -0.033481 14 H -0.000621 -0.000165 0.000002 -0.002575 0.000000 0.002461 15 H -0.481885 -0.146138 0.021145 -0.459111 -0.002575 0.020809 16 H 0.025018 0.002212 -0.001514 0.021145 0.000002 -0.000568 7 8 9 10 11 12 1 C 0.030684 -0.108051 -0.797764 0.004917 -0.004262 0.011675 2 C -0.103940 0.023437 -0.108051 -0.040888 -0.057976 -0.007446 3 H -0.000568 0.002212 0.025018 -0.000079 0.000050 -0.000124 4 H 0.020809 -0.146138 -0.481889 0.000388 -0.000915 0.004336 5 H 0.002461 -0.000165 -0.000621 -0.000976 0.000319 0.000196 6 C 0.210388 -0.103940 0.030684 0.377189 0.391505 -0.054040 7 C 5.473728 0.309623 -0.131918 -0.033481 -0.054040 0.391505 8 C 0.309623 5.484742 0.526017 0.004551 -0.007446 -0.057976 9 C -0.131918 0.526017 6.670540 -0.001362 0.011675 -0.004262 10 H -0.033481 0.004551 -0.001362 0.502183 -0.025563 0.000467 11 H -0.054040 -0.007446 0.011675 -0.025563 0.503203 0.002980 12 H 0.391505 -0.057976 -0.004262 0.000467 0.002980 0.503203 13 H 0.377190 -0.040888 0.004917 -0.003746 0.000467 -0.025563 14 H -0.025382 0.412172 -0.041535 -0.000044 0.000196 0.000319 15 H -0.013654 -0.005553 0.656751 -0.000690 0.004336 -0.000915 16 H 0.002787 -0.028927 0.337460 0.000008 -0.000124 0.000050 13 14 15 16 1 C -0.001362 -0.000621 -0.481885 0.025018 2 C 0.004551 -0.000165 -0.146138 0.002212 3 H 0.000008 0.000002 0.021145 -0.001514 4 H -0.000690 -0.002575 -0.459111 0.021145 5 H -0.000044 0.000000 -0.002575 0.000002 6 C -0.033481 0.002461 0.020809 -0.000568 7 C 0.377190 -0.025382 -0.013654 0.002787 8 C -0.040888 0.412172 -0.005553 -0.028927 9 C 0.004917 -0.041535 0.656751 0.337460 10 H -0.003746 -0.000044 -0.000690 0.000008 11 H 0.000467 0.000196 0.004336 -0.000124 12 H -0.025563 0.000319 -0.000915 0.000050 13 H 0.502183 -0.000976 0.000388 -0.000079 14 H -0.000976 0.422575 0.002209 -0.003487 15 H 0.000388 0.002209 0.989373 -0.033573 16 H -0.000079 -0.003487 -0.033573 0.400725 Mulliken charges: 1 1 C -0.695659 2 C -0.263671 3 H 0.278866 4 H 0.449085 5 H 0.234850 6 C -0.456191 7 C -0.456191 8 C -0.263671 9 C -0.695660 10 H 0.217125 11 H 0.235597 12 H 0.235597 13 H 0.217125 14 H 0.234850 15 H 0.449083 16 H 0.278866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032291 2 C -0.028821 6 C -0.003469 7 C -0.003469 8 C -0.028821 9 C 0.032290 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6379 ZZ= -42.9382 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= -1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2871 YYYY= -294.5711 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= 3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9643 ZZZY= 0.0000 XXYY= -99.2797 XXZZ= -77.8032 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= 5.9512 ZZXY= 0.0000 N-N= 2.432857723867D+02 E-N=-1.024390576050D+03 KE= 2.328571986355D+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 0.239364770 -0.056703140 -0.417609758 2 6 0.038866572 -0.014214536 0.003434037 3 1 -0.013663267 0.001755719 0.004081284 4 1 0.120707663 -0.262605325 -0.329941692 5 1 -0.005790709 0.008908481 0.003225389 6 6 -0.006382097 -0.003889614 -0.037093606 7 6 -0.033600310 0.007438687 0.015731569 8 6 0.026024421 0.008454259 0.031236388 9 6 -0.206465820 0.053783160 0.435190096 10 1 0.011576929 0.006129234 -0.000606255 11 1 -0.003842969 0.007370823 0.009669511 12 1 0.004877551 -0.007462653 -0.009116762 13 1 0.004983206 -0.007599220 0.009454100 14 1 -0.001721916 -0.008241575 -0.007239254 15 1 -0.170599673 0.267033849 0.303282126 16 1 -0.004334350 -0.000158149 -0.013697170 ------------------------------------------------------------------- Cartesian Forces: Max 0.435190096 RMS 0.134027802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127899202 RMS 0.434914503 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=-3.52776795D+00 EMin= 2.36824085D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431946 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331835 RMS(Int)= 0.00078908 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R2 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R3 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R4 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R5 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R6 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R7 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R8 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R9 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R10 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R11 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R12 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R13 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R14 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R15 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 A1 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A2 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A3 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A4 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A5 2.09440 1.10516 0.00000 0.12128 0.12112 2.21551 A6 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A7 1.91063 0.67214 0.00000 0.07388 0.07378 1.98441 A8 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A9 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A10 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A11 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A12 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A13 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A14 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A15 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A16 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A17 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A18 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A19 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A20 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A23 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 D2 -3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D3 -3.14159 -0.49355 0.00000 -0.05718 -0.05717 3.08442 D4 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02213 D5 0.52360 -0.57328 0.00000 -0.06609 -0.06421 0.45939 D6 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D7 -1.57080 -0.57061 0.00000 -0.06649 -0.06779 -1.63858 D8 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D9 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D10 1.57080 -0.26898 0.00000 -0.03145 -0.03274 1.53805 D11 -1.04720 -1.12790 0.00000 -0.12976 -0.12796 -1.17516 D12 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D13 3.14159 -0.67499 0.00000 -0.07804 -0.07746 3.06414 D14 3.14159 -0.67499 0.00000 -0.07804 -0.07746 3.06414 D15 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D16 1.04720 -0.22208 0.00000 -0.02633 -0.02695 1.02025 D17 1.04720 -0.56224 0.00000 -0.06528 -0.06497 0.98223 D18 3.14159 0.00341 0.00000 -0.00080 -0.00197 3.13962 D19 -1.04720 -0.10933 0.00000 -0.01357 -0.01446 -1.06166 D20 0.52360 -0.57328 0.00000 -0.06609 -0.06421 0.45939 D21 -2.61799 -0.27165 0.00000 -0.03105 -0.02916 -2.64716 D22 -1.57080 -0.57061 0.00000 -0.06649 -0.06779 -1.63858 D23 1.57080 -0.26898 0.00000 -0.03145 -0.03274 1.53805 D24 2.61799 -0.43277 0.00000 -0.05096 -0.05155 2.56644 D25 -0.52360 -0.13115 0.00000 -0.01592 -0.01651 -0.54011 D26 0.00000 -0.19192 0.00000 -0.02213 -0.02213 -0.02213 D27 -3.14159 0.14273 0.00000 0.01659 0.01658 -3.12501 D28 -3.14159 -0.49355 0.00000 -0.05718 -0.05717 3.08442 D29 0.00000 -0.15890 0.00000 -0.01846 -0.01846 -0.01846 Item Value Threshold Converged? Maximum Force 1.127899 0.000450 NO RMS Force 0.434915 0.000300 NO Maximum Displacement 1.085817 0.001800 NO RMS Displacement 0.318618 0.001200 NO Predicted change in Energy=-1.440705D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.333235 -1.891806 -0.465329 2 6 0 -5.199025 -1.384906 0.072207 3 1 0 -6.600761 -1.633304 -1.468740 4 1 0 -6.945689 -2.569629 0.077934 5 1 0 -4.612031 -0.752222 -0.560321 6 6 0 -4.632715 -1.660046 1.504411 7 6 0 -5.068198 -3.019956 2.093549 8 6 0 -6.598689 -3.108970 2.405463 9 6 0 -7.592938 -2.413134 1.805793 10 1 0 -3.569764 -1.623929 1.381380 11 1 0 -4.945549 -0.918834 2.210911 12 1 0 -4.757151 -3.761009 1.386094 13 1 0 -4.594025 -3.192518 3.037842 14 1 0 -6.887413 -3.768131 3.197352 15 1 0 -7.385680 -1.699341 1.046041 16 1 0 -8.603622 -2.558173 2.126276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353634 0.000000 3 H 1.070153 2.097875 0.000000 4 H 1.062863 2.110553 1.840620 0.000000 5 H 2.066451 1.070020 2.357239 3.025938 0.000000 6 C 2.612538 1.564487 3.565605 2.865663 2.255591 7 C 3.069348 2.603139 4.118429 2.791142 3.520474 8 C 3.129440 3.221109 4.145726 2.414268 4.277493 9 C 2.648891 3.129440 3.509290 1.851734 4.152461 10 H 3.334497 2.103702 4.160555 3.740346 2.369894 11 H 3.167745 2.203527 4.097563 3.357868 2.796198 12 H 3.066876 2.750894 4.009501 2.814314 3.586418 13 H 4.121760 3.525405 5.173724 3.831367 4.347660 14 H 4.152462 4.277493 5.139268 3.342241 5.328525 15 H 1.851735 2.414266 2.635258 1.374127 3.342240 16 H 3.509290 4.145725 4.217935 2.635257 5.139267 6 7 8 9 10 6 C 0.000000 7 C 1.544696 0.000000 8 C 2.603138 1.564486 0.000000 9 C 3.069347 2.612538 1.353634 0.000000 10 H 1.070657 2.168267 3.525405 4.121760 0.000000 11 H 1.070702 2.107968 2.750894 3.066875 1.754442 12 H 2.107969 1.070702 2.203527 3.167745 2.444795 13 H 2.168267 1.070657 2.103702 3.334496 2.500690 14 H 3.520473 2.255591 1.070020 2.066452 4.347660 15 H 2.791140 2.865662 2.110553 1.062863 3.831365 16 H 4.118428 3.565605 2.097875 1.070153 5.173723 11 12 13 14 15 11 H 0.000000 12 H 2.965430 0.000000 13 H 2.444795 1.754442 0.000000 14 H 3.586417 2.796198 2.369894 0.000000 15 H 2.814312 3.357868 3.740346 3.025938 0.000000 16 H 4.009500 4.097563 4.160554 2.357239 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266592 -1.207748 -0.387174 2 6 0 -1.606456 0.002549 0.114821 3 1 0 -2.030511 -1.934570 -0.569889 4 1 0 -0.259339 -1.438153 -0.636238 5 1 0 -2.648635 0.172154 0.288140 6 6 0 -0.643068 1.194843 0.427766 7 6 0 0.643069 1.194843 -0.427766 8 6 0 1.606456 0.002547 -0.114821 9 6 0 1.266590 -1.207749 0.387173 10 1 0 -1.228980 2.068892 0.230147 11 1 0 -0.318526 1.193827 1.448097 12 1 0 0.318528 1.193827 -1.448097 13 1 0 1.228982 2.068891 -0.230147 14 1 0 2.648636 0.172151 -0.288140 15 1 0 0.259338 -1.438152 0.636240 16 1 0 2.030509 -1.934572 0.569889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311216 3.3585295 2.2093625 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 226.8094216214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 -0.046686 0.000000 Ang= -5.35 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=4724208. 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) = -231.627572002 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 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 0.058787366 0.007701382 -0.012880697 2 6 -0.033071577 -0.020370257 0.000482536 3 1 -0.000969077 0.000053153 -0.003651835 4 1 0.016430457 -0.009687751 -0.038408175 5 1 0.004014265 0.006651309 0.003276343 6 6 -0.019353989 -0.005957054 -0.024215925 7 6 -0.029764442 0.010317140 -0.002027335 8 6 -0.014874892 0.024626228 -0.026099674 9 6 0.020421195 -0.014732133 0.055200792 10 1 0.010878060 -0.000731349 0.006997284 11 1 -0.000791168 0.014847533 -0.000082595 12 1 -0.002538608 -0.014551951 -0.001696454 13 1 0.011825216 -0.001283936 0.005132747 14 1 0.003987262 -0.007361618 0.000998723 15 1 -0.021426095 0.010131003 0.035739085 16 1 -0.003553974 0.000348300 0.001235181 ------------------------------------------------------------------- Cartesian Forces: Max 0.058787366 RMS 0.018819142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130217174 RMS 0.047380493 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= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22344. Iteration 1 RMS(Cart)= 0.34559995 RMS(Int)= 0.02039777 Iteration 2 RMS(Cart)= 0.04638816 RMS(Int)= 0.00208874 Iteration 3 RMS(Cart)= 0.00113286 RMS(Int)= 0.00205891 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R2 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R3 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R4 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R5 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R6 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R7 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R8 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R9 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R10 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R11 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R12 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R13 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R14 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R15 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 A1 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A2 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A3 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A4 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A5 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A6 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A7 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A8 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A9 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A10 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A11 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A12 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A13 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A14 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A15 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A16 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A17 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A18 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A19 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A20 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A22 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A23 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04106 D2 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D3 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01450 D4 -0.02213 -0.01428 -0.02708 0.00000 -0.02706 -0.04919 D5 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D6 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D7 -1.63858 -0.06029 -0.08293 0.00000 -0.08647 -1.72506 D8 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D9 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D10 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D11 -1.17516 -0.10558 -0.15656 0.00000 -0.15176 -1.32692 D12 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D13 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97096 D14 3.06414 -0.06866 -0.09476 0.00000 -0.09318 2.97095 D15 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D16 1.02025 -0.03175 -0.03297 0.00000 -0.03460 0.98565 D17 0.98223 -0.05083 -0.07949 0.00000 -0.07867 0.90356 D18 3.13962 0.00392 -0.00242 0.00000 -0.00558 3.13404 D19 -1.06166 -0.01392 -0.01769 0.00000 -0.02009 -1.08175 D20 0.45939 -0.03272 -0.07856 0.00000 -0.07359 0.38580 D21 -2.64716 -0.00988 -0.03568 0.00000 -0.03072 -2.67788 D22 -1.63858 -0.06029 -0.08293 0.00000 -0.08647 -1.72506 D23 1.53805 -0.03745 -0.04006 0.00000 -0.04360 1.49445 D24 2.56644 -0.03372 -0.06307 0.00000 -0.06449 2.50195 D25 -0.54011 -0.01088 -0.02019 0.00000 -0.02162 -0.56172 D26 -0.02213 -0.01428 -0.02708 0.00000 -0.02706 -0.04920 D27 -3.12501 0.01189 0.02029 0.00000 0.02026 -3.10475 D28 3.08442 -0.03729 -0.06995 0.00000 -0.06992 3.01450 D29 -0.01846 -0.01112 -0.02258 0.00000 -0.02260 -0.04105 Item Value Threshold Converged? Maximum Force 0.130217 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.319521 0.001800 NO RMS Displacement 0.379031 0.001200 NO Predicted change in Energy=-7.867589D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.080886 -1.810326 -0.905669 2 6 0 -5.098663 -1.384876 -0.080217 3 1 0 -6.093638 -1.455089 -1.915259 4 1 0 -6.791105 -2.535143 -0.620326 5 1 0 -4.401206 -0.743914 -0.577929 6 6 0 -4.679873 -1.675346 1.430575 7 6 0 -5.152867 -2.992954 2.096951 8 6 0 -6.669791 -3.111597 2.573521 9 6 0 -7.830057 -2.495966 2.254271 10 1 0 -3.616519 -1.640676 1.303672 11 1 0 -5.002149 -0.946067 2.146489 12 1 0 -4.837565 -3.721615 1.377313 13 1 0 -4.681476 -3.163858 3.043847 14 1 0 -6.787910 -3.803985 3.380765 15 1 0 -7.882861 -1.703416 1.561256 16 1 0 -8.719920 -2.771079 2.781607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351717 0.000000 3 H 1.070340 2.088608 0.000000 4 H 1.054131 2.116410 1.824782 0.000000 5 H 2.016425 1.070045 2.271243 2.986958 0.000000 6 C 2.727470 1.594444 3.638935 3.066390 2.231437 7 C 3.357909 2.707197 4.398626 3.205778 3.574655 8 C 3.760968 3.534450 4.819244 3.247718 4.547971 9 C 3.676264 3.760966 4.635035 3.056838 4.779964 10 H 3.314072 2.043852 4.065966 3.818355 2.227182 11 H 3.350564 2.271583 4.236537 3.657977 2.797222 12 H 3.226589 2.766390 4.189975 3.035556 3.588883 13 H 4.403302 3.619199 5.432018 4.274574 4.364853 14 H 4.779966 4.547971 5.834997 4.197463 5.543613 15 H 3.056838 3.247716 3.917798 2.577402 4.197460 16 H 4.635035 4.819243 5.539832 3.917798 5.834996 6 7 8 9 10 6 C 0.000000 7 C 1.550441 0.000000 8 C 2.707196 1.594444 0.000000 9 C 3.357908 2.727470 1.351717 0.000000 10 H 1.071461 2.195066 3.619198 4.403301 0.000000 11 H 1.071561 2.053026 2.766389 3.226588 1.764311 12 H 2.053027 1.071561 2.271583 3.350564 2.413852 13 H 2.195066 1.071461 2.043852 3.314072 2.546061 14 H 3.574655 2.231438 1.070045 2.016425 4.364853 15 H 3.205775 3.066389 2.116410 1.054131 4.274571 16 H 4.398624 3.638935 2.088608 1.070340 5.432017 11 12 13 14 15 11 H 0.000000 12 H 2.884855 0.000000 13 H 2.413852 1.764311 0.000000 14 H 3.588882 2.797222 2.227182 0.000000 15 H 3.035552 3.657976 3.818354 2.986958 0.000000 16 H 4.189973 4.236537 4.065966 2.271244 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799588 -1.188291 -0.374452 2 6 0 -1.754769 0.029983 0.209447 3 1 0 -2.737669 -1.701541 -0.421438 4 1 0 -0.966337 -1.622167 -0.852611 5 1 0 -2.720101 0.359410 0.532878 6 6 0 -0.627640 1.130678 0.455010 7 6 0 0.627641 1.130678 -0.455010 8 6 0 1.754770 0.029982 -0.209447 9 6 0 1.799587 -1.188293 0.374452 10 1 0 -1.233369 2.003374 0.315285 11 1 0 -0.184395 1.126713 1.430592 12 1 0 0.184397 1.126714 -1.430593 13 1 0 1.233371 2.003374 -0.315284 14 1 0 2.720102 0.359408 -0.532878 15 1 0 0.966334 -1.622166 0.852612 16 1 0 2.737666 -1.701544 0.421439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186204 2.3813297 1.7873180 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 215.3047559187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 -0.040642 0.000000 Ang= -4.66 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=4723195. 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) = -231.652176133 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 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 0.039260240 0.007937148 0.036141385 2 6 -0.027814599 -0.010905227 -0.004681426 3 1 -0.001653552 -0.001095821 -0.002183495 4 1 -0.013765487 -0.006537793 0.004369153 5 1 0.005958430 0.009291137 0.006597028 6 6 -0.027224381 -0.001689216 -0.020653336 7 6 -0.031707096 0.006920365 -0.010832896 8 6 -0.017568279 0.014933625 -0.019566056 9 6 0.050221974 -0.015879764 0.011667661 10 1 0.011182475 -0.005537348 0.016787404 11 1 0.001212400 0.024509969 -0.009682419 12 1 -0.010701688 -0.023667619 0.004612430 13 1 0.020739944 0.002703720 0.000268277 14 1 0.007430733 -0.010479684 0.000556585 15 1 -0.003014020 0.008026956 -0.013334060 16 1 -0.002557094 0.001469551 -0.000066236 ------------------------------------------------------------------- Cartesian Forces: Max 0.050221974 RMS 0.016525840 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 0.040824832 RMS 0.014947916 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00334 RFO step: Lambda=-3.28536973D-02 EMin= 2.36433988D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15333808 RMS(Int)= 0.00905950 Iteration 2 RMS(Cart)= 0.01103071 RMS(Int)= 0.00165281 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165214 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R2 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R3 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R4 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R5 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R6 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R7 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R8 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R9 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R10 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R11 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R12 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R13 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R14 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R15 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 A1 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A2 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A3 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A4 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A5 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A6 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A7 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A8 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A9 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A10 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A11 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A12 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A13 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A14 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A15 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A16 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A17 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A18 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A19 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A20 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A23 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 -0.04106 0.00086 0.01126 0.03254 0.04433 0.00327 D2 -3.10475 -0.00013 -0.01009 -0.01068 -0.02130 -3.12605 D3 3.01450 0.00480 0.03484 0.08379 0.11916 3.13366 D4 -0.04919 0.00382 0.01348 0.04057 0.05353 0.00434 D5 0.38580 0.00539 0.03666 0.09931 0.13287 0.51867 D6 2.50195 -0.00240 0.03213 0.02463 0.05707 2.55903 D7 -1.72506 -0.00305 0.04308 -0.03148 0.01331 -1.71175 D8 -2.67788 0.00379 0.01530 0.05393 0.06686 -2.61102 D9 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D10 1.49445 -0.00464 0.02172 -0.07686 -0.05271 1.44174 D11 -1.32692 0.01023 0.07561 -0.09604 -0.02399 -1.35091 D12 0.90356 0.00094 0.03920 -0.06704 -0.02701 0.87655 D13 2.97096 0.00368 0.04643 -0.09514 -0.05132 2.91964 D14 2.97095 0.00368 0.04643 -0.09513 -0.05132 2.91964 D15 -1.08175 -0.00562 0.01001 -0.06613 -0.05434 -1.13609 D16 0.98565 -0.00288 0.01724 -0.09423 -0.07864 0.90700 D17 0.90356 0.00094 0.03920 -0.06703 -0.02701 0.87655 D18 3.13404 -0.00836 0.00278 -0.03803 -0.03003 3.10401 D19 -1.08175 -0.00562 0.01001 -0.06613 -0.05434 -1.13609 D20 0.38580 0.00539 0.03666 0.09931 0.13287 0.51867 D21 -2.67788 0.00379 0.01530 0.05393 0.06685 -2.61102 D22 -1.72506 -0.00305 0.04308 -0.03149 0.01331 -1.71175 D23 1.49445 -0.00464 0.02172 -0.07686 -0.05271 1.44174 D24 2.50195 -0.00240 0.03213 0.02463 0.05707 2.55903 D25 -0.56172 -0.00399 0.01077 -0.02075 -0.00894 -0.57067 D26 -0.04920 0.00382 0.01348 0.04058 0.05353 0.00434 D27 -3.10475 -0.00013 -0.01009 -0.01068 -0.02130 -3.12605 D28 3.01450 0.00480 0.03484 0.08380 0.11916 3.13366 D29 -0.04105 0.00086 0.01126 0.03254 0.04433 0.00327 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.512457 0.001800 NO RMS Displacement 0.154976 0.001200 NO Predicted change in Energy=-7.164484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.139671 -1.753005 -0.760048 2 6 0 -5.085544 -1.386026 -0.053518 3 1 0 -6.202712 -1.452420 -1.788359 4 1 0 -6.928119 -2.342169 -0.362834 5 1 0 -4.346860 -0.795273 -0.566761 6 6 0 -4.703050 -1.669832 1.411550 7 6 0 -5.182007 -2.993823 2.088024 8 6 0 -6.640406 -3.114220 2.569531 9 6 0 -7.749731 -2.555199 2.120160 10 1 0 -3.624188 -1.730492 1.371794 11 1 0 -4.978209 -0.823013 2.026529 12 1 0 -4.940488 -3.837657 1.455072 13 1 0 -4.617055 -3.079079 3.006046 14 1 0 -6.741938 -3.761531 3.423193 15 1 0 -7.771471 -1.894115 1.290076 16 1 0 -8.675038 -2.768052 2.620411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321000 0.000000 3 H 1.073196 2.064497 0.000000 4 H 1.061388 2.098802 1.830298 0.000000 5 H 2.041759 1.076132 2.316966 3.016185 0.000000 6 C 2.605117 1.540543 3.540575 2.924279 2.192131 7 C 3.250887 2.679650 4.294661 3.079004 3.546685 8 C 3.631768 3.504945 4.684481 3.045915 4.524842 9 C 3.395792 3.631768 4.345792 2.624059 4.679360 10 H 3.297409 2.070201 4.088114 3.781407 2.270436 11 H 3.158938 2.157568 4.055729 3.437883 2.669180 12 H 3.269644 2.882253 4.219290 3.080900 3.700851 13 H 4.273207 3.528009 5.305342 4.151314 4.248967 14 H 4.679360 4.524842 5.725647 4.047622 5.518588 15 H 2.624060 3.045916 3.483225 1.908954 4.047623 16 H 4.345792 4.684481 5.223077 3.483224 5.725647 6 7 8 9 10 6 C 0.000000 7 C 1.562040 0.000000 8 C 2.679650 1.540543 0.000000 9 C 3.250887 2.605117 1.321000 0.000000 10 H 1.081297 2.129740 3.528009 4.273207 0.000000 11 H 1.082134 2.181223 2.882253 3.269644 1.756579 12 H 2.181223 1.082134 2.157568 3.158938 2.485905 13 H 2.129740 1.081297 2.070201 3.297409 2.339926 14 H 3.546686 2.192131 1.076132 2.041759 4.248967 15 H 3.079004 2.924278 2.098802 1.061388 4.151313 16 H 4.294661 3.540575 2.064497 1.073196 5.305342 11 12 13 14 15 11 H 0.000000 12 H 3.068561 0.000000 13 H 2.485905 1.756579 0.000000 14 H 3.700852 2.669179 2.270437 0.000000 15 H 3.080898 3.437884 3.781407 3.016185 0.000000 16 H 4.219291 4.055729 4.088114 2.316966 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664818 -1.177493 -0.333512 2 6 0 -1.746810 0.052701 0.140767 3 1 0 -2.568634 -1.739493 -0.471435 4 1 0 -0.745403 -1.638187 -0.596154 5 1 0 -2.735114 0.415002 0.364490 6 6 0 -0.653543 1.099480 0.427638 7 6 0 0.653543 1.099480 -0.427637 8 6 0 1.746810 0.052701 -0.140768 9 6 0 1.664819 -1.177493 0.333512 10 1 0 -1.151174 2.034195 0.208834 11 1 0 -0.403418 1.080352 1.480294 12 1 0 0.403417 1.080352 -1.480294 13 1 0 1.151174 2.034195 -0.208833 14 1 0 2.735114 0.415002 -0.364491 15 1 0 0.745403 -1.638186 0.596156 16 1 0 2.568635 -1.739493 0.471434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373868 2.5788605 1.8899578 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 219.7611566068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 0.014592 0.000000 Ang= 1.67 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=4723759. 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) = -231.675001038 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 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 0.012973239 0.003368417 0.003546682 2 6 -0.004445656 -0.003414889 0.004301370 3 1 -0.003693249 -0.001430523 -0.000664244 4 1 -0.003324427 -0.005372853 -0.001448270 5 1 0.001176997 0.002118692 0.001742742 6 6 -0.007771434 -0.008910873 -0.015720530 7 6 -0.016011453 0.011021999 0.003013690 8 6 0.001593550 0.003668046 -0.005825237 9 6 0.009556305 -0.005368221 0.008490680 10 1 0.003813522 0.002095948 0.007621150 11 1 -0.000023304 0.001271807 0.001336621 12 1 0.000917014 -0.001351152 -0.000859115 13 1 0.008092607 -0.003152802 -0.001259874 14 1 0.001792138 -0.002382284 -0.000156405 15 1 -0.002275476 0.005869932 -0.001543801 16 1 -0.002370373 0.001968757 -0.002575459 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011453 RMS 0.005688331 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 0.009415249 RMS 0.003683950 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260039D-02 EMin= 2.34646580D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253922 RMS(Int)= 0.03569087 Iteration 2 RMS(Cart)= 0.06953014 RMS(Int)= 0.00167560 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107478 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R2 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R3 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R4 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R5 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R6 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R7 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R8 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R9 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R10 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R11 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R12 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R13 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R14 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R15 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 A1 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A2 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A3 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A4 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A5 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A6 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A7 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A8 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A9 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A10 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A11 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A12 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A13 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A14 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A15 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A16 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A17 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A18 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A19 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A20 1.96521 -0.00148 -0.00001 0.05274 0.05251 2.01773 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A23 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 0.00327 -0.00105 -0.00005 -0.03064 -0.03072 -0.02745 D2 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D3 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 D4 0.00434 -0.00204 -0.00006 -0.03825 -0.03828 -0.03394 D5 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D6 2.55903 -0.00355 -0.00007 -0.16859 -0.17015 2.38887 D7 -1.71175 -0.00306 -0.00002 -0.14190 -0.14099 -1.85275 D8 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D9 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70254 D10 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D11 -1.35091 -0.00325 0.00003 -0.08841 -0.09055 -1.44146 D12 0.87655 -0.00237 0.00003 -0.14370 -0.14378 0.73276 D13 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D14 2.91964 -0.00481 0.00006 -0.15600 -0.15690 2.76274 D15 -1.13609 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D16 0.90700 -0.00636 0.00009 -0.22359 -0.22326 0.68374 D17 0.87655 -0.00237 0.00003 -0.14370 -0.14378 0.73276 D18 3.10401 -0.00149 0.00004 -0.19899 -0.19702 2.90699 D19 -1.13609 -0.00393 0.00007 -0.21129 -0.21014 -1.34623 D20 0.51867 -0.00520 -0.00016 -0.21818 -0.21772 0.30095 D21 -2.61102 -0.00387 -0.00008 -0.17994 -0.17944 -2.79046 D22 -1.71175 -0.00306 -0.00002 -0.14190 -0.14100 -1.85275 D23 1.44174 -0.00173 0.00006 -0.10366 -0.10271 1.33903 D24 2.55903 -0.00355 -0.00007 -0.16859 -0.17016 2.38887 D25 -0.57067 -0.00221 0.00001 -0.13035 -0.13187 -0.70254 D26 0.00434 -0.00204 -0.00006 -0.03825 -0.03828 -0.03394 D27 -3.12605 0.00034 0.00003 0.00882 0.00886 -3.11719 D28 3.13366 -0.00343 -0.00014 -0.07770 -0.07786 3.05580 D29 0.00327 -0.00105 -0.00005 -0.03064 -0.03072 -0.02745 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 1.097656 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.082134 -2.069097 -0.664353 2 6 0 -5.190644 -1.362130 0.029345 3 1 0 -6.288593 -1.829628 -1.689034 4 1 0 -6.578559 -2.923024 -0.246126 5 1 0 -4.661009 -0.563643 -0.457782 6 6 0 -4.795027 -1.628219 1.475652 7 6 0 -5.185011 -3.027005 1.973175 8 6 0 -6.632648 -3.129475 2.434658 9 6 0 -7.595841 -2.257874 2.137427 10 1 0 -3.720088 -1.534757 1.537839 11 1 0 -5.218936 -0.889211 2.137698 12 1 0 -4.971082 -3.747375 1.198940 13 1 0 -4.559133 -3.271443 2.819710 14 1 0 -6.855341 -3.955209 3.085780 15 1 0 -7.404319 -1.376881 1.556295 16 1 0 -8.588120 -2.390935 2.521640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332581 0.000000 3 H 1.072354 2.092098 0.000000 4 H 1.072634 2.106794 1.833461 0.000000 5 H 2.080543 1.074890 2.401609 3.047700 0.000000 6 C 2.535871 1.522865 3.505217 2.796788 2.211211 7 C 2.946010 2.559358 4.007915 2.622610 3.500327 8 C 3.321345 3.314877 4.337374 2.689265 4.340169 9 C 3.190128 3.321345 4.066214 2.675558 4.268345 10 H 3.273290 2.113738 4.134837 3.644265 2.410581 11 H 3.160495 2.160926 4.083188 3.415784 2.674658 12 H 2.742793 2.665624 3.708637 2.313386 3.602363 13 H 3.987965 3.439537 5.039706 3.687659 4.252590 14 H 4.268344 4.340169 5.257200 3.499087 5.373514 15 H 2.675558 2.689266 3.461501 2.514191 3.499088 16 H 4.066214 4.337374 4.830390 3.461500 5.257200 6 7 8 9 10 6 C 0.000000 7 C 1.534999 0.000000 8 C 2.559358 1.522865 0.000000 9 C 2.946009 2.535871 1.332581 0.000000 10 H 1.080784 2.135960 3.439537 3.987965 0.000000 11 H 1.078952 2.144384 2.665624 2.742793 1.738708 12 H 2.144384 1.078952 2.160926 3.160495 2.564276 13 H 2.135960 1.080784 2.113738 3.273290 2.315873 14 H 3.500327 2.211211 1.074890 2.080543 4.252590 15 H 2.622610 2.796788 2.106794 1.072634 3.687658 16 H 4.007915 3.505217 2.092098 1.072354 5.039706 11 12 13 14 15 11 H 0.000000 12 H 3.018575 0.000000 13 H 2.564276 1.738708 0.000000 14 H 3.602364 2.674658 2.410581 0.000000 15 H 2.313385 3.415785 3.644265 3.047700 0.000000 16 H 3.708636 4.083188 4.134837 2.401609 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502794 -1.059632 -0.534640 2 6 0 -1.635452 -0.005012 0.269072 3 1 0 -2.318199 -1.741264 -0.677584 4 1 0 -0.608052 -1.233008 -1.100255 5 1 0 -2.578866 0.169524 0.753733 6 6 0 -0.560539 1.043110 0.524262 7 6 0 0.560539 1.043110 -0.524262 8 6 0 1.635452 -0.005012 -0.269072 9 6 0 1.502794 -1.059631 0.534640 10 1 0 -1.042558 2.010238 0.503875 11 1 0 -0.124903 0.923710 1.504111 12 1 0 0.124903 0.923710 -1.504111 13 1 0 1.042558 2.010238 -0.503874 14 1 0 2.578865 0.169523 -0.753734 15 1 0 0.608052 -1.233007 1.100256 16 1 0 2.318199 -1.741265 0.677584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137680 2.8405377 2.2430814 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 225.8665528647 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 -0.004735 0.000000 Ang= 0.54 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=4724083. 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) = -231.682781673 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020504085 0.008684373 0.005829161 2 6 -0.012783692 -0.012021280 -0.006443790 3 1 -0.001089010 -0.000667718 -0.000931025 4 1 -0.002587758 0.003864375 -0.001773504 5 1 -0.002602996 0.003443566 0.001097163 6 6 0.003038322 -0.004760374 -0.012045388 7 6 -0.007638487 0.005168718 0.009587575 8 6 -0.010658606 0.014102168 -0.006081079 9 6 0.014827142 -0.011820565 0.013047782 10 1 0.003981212 0.001530498 0.000705574 11 1 -0.001135563 0.004946559 0.000686696 12 1 -0.000732097 -0.004780766 -0.001684560 13 1 0.002548135 -0.002110086 0.002782962 14 1 -0.000988441 -0.003124764 -0.003016015 15 1 -0.003409666 -0.003332056 -0.001430813 16 1 -0.001272579 0.000877353 -0.000330740 ------------------------------------------------------------------- Cartesian Forces: Max 0.020504085 RMS 0.006917027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187147 RMS 0.006138591 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60337004D-03 EMin= 2.36824104D-03 Quartic linear search produced a step of -0.17692. Iteration 1 RMS(Cart)= 0.05039453 RMS(Int)= 0.00144391 Iteration 2 RMS(Cart)= 0.00169943 RMS(Int)= 0.00061309 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R2 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R3 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R4 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R5 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R6 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R7 2.04239 0.00413 0.00017 0.00954 0.00971 2.05209 R8 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R9 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R10 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R11 2.04239 0.00413 0.00017 0.00954 0.00971 2.05209 R12 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R13 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R14 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R15 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 A1 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A2 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A3 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A4 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A5 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A6 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A7 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A8 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A9 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A10 1.88898 -0.00303 -0.00713 0.02216 0.01368 1.90266 A11 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A12 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A13 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A14 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A15 1.88898 -0.00303 -0.00713 0.02215 0.01368 1.90266 A16 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A17 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A18 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A19 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A20 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A23 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 D2 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D3 3.05580 0.00324 0.01378 0.11197 0.12576 -3.10163 D4 -0.03394 0.00303 0.00677 0.05280 0.05951 0.02557 D5 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D6 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D7 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D8 -2.79046 -0.00122 0.03175 -0.14130 -0.10988 -2.90034 D9 -0.70254 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D10 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D11 -1.44146 -0.00393 0.01602 0.03227 0.04915 -1.39231 D12 0.73276 -0.00140 0.02544 -0.00106 0.02461 0.75737 D13 2.76274 -0.00361 0.02776 -0.02778 0.00019 2.76292 D14 2.76274 -0.00361 0.02776 -0.02778 0.00019 2.76292 D15 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37058 D16 0.68374 -0.00329 0.03950 -0.08782 -0.04878 0.63497 D17 0.73276 -0.00140 0.02544 -0.00106 0.02461 0.75737 D18 2.90699 0.00114 0.03486 -0.03439 0.00006 2.90705 D19 -1.34623 -0.00108 0.03718 -0.06111 -0.02436 -1.37058 D20 0.30095 -0.00103 0.03852 -0.08393 -0.04578 0.25517 D21 -2.79046 -0.00122 0.03175 -0.14130 -0.10988 -2.90034 D22 -1.85275 -0.00440 0.02494 -0.04823 -0.02340 -1.87614 D23 1.33903 -0.00459 0.01817 -0.10560 -0.08750 1.25153 D24 2.38887 0.00100 0.03010 -0.02627 0.00424 2.39311 D25 -0.70254 0.00081 0.02333 -0.08365 -0.05986 -0.76239 D26 -0.03394 0.00303 0.00677 0.05280 0.05951 0.02557 D27 -3.11719 -0.00025 -0.00157 -0.04015 -0.04173 3.12426 D28 3.05580 0.00324 0.01377 0.11197 0.12576 -3.10163 D29 -0.02745 -0.00004 0.00543 0.01902 0.02451 -0.00293 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.121580 0.001800 NO RMS Displacement 0.050180 0.001200 NO Predicted change in Energy=-3.424628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.048204 -2.055512 -0.708547 2 6 0 -5.164420 -1.378799 -0.000419 3 1 0 -6.276628 -1.781187 -1.720733 4 1 0 -6.601580 -2.877552 -0.298000 5 1 0 -4.668918 -0.540840 -0.458224 6 6 0 -4.764256 -1.645943 1.443501 7 6 0 -5.192329 -3.011363 2.017857 8 6 0 -6.640624 -3.114426 2.474173 9 6 0 -7.615681 -2.272710 2.189150 10 1 0 -3.684366 -1.555548 1.513431 11 1 0 -5.175754 -0.875602 2.084603 12 1 0 -4.993223 -3.762851 1.263277 13 1 0 -4.556927 -3.254019 2.864382 14 1 0 -6.863157 -3.976616 3.077821 15 1 0 -7.465999 -1.414835 1.562914 16 1 0 -8.614422 -2.438104 2.545679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319265 0.000000 3 H 1.073291 2.087679 0.000000 4 H 1.072624 2.097676 1.825316 0.000000 5 H 2.063813 1.075771 2.391051 3.036623 0.000000 6 C 2.539209 1.521973 3.509693 2.815217 2.201568 7 C 3.013213 2.596051 4.082413 2.714238 3.536725 8 C 3.406166 3.363804 4.416702 2.782549 4.371489 9 C 3.301637 3.406166 4.161952 2.753207 4.323352 10 H 3.282512 2.124510 4.150971 3.679554 2.426190 11 H 3.155161 2.144913 4.063569 3.423095 2.614367 12 H 2.813554 2.703690 3.805055 2.410012 3.667437 13 H 4.052919 3.477439 5.113697 3.784574 4.291106 14 H 4.323352 4.371489 5.309430 3.559850 5.396559 15 H 2.753207 2.782548 3.511575 2.519874 3.559850 16 H 4.161952 4.416702 4.909083 3.511575 5.309430 6 7 8 9 10 6 C 0.000000 7 C 1.541916 0.000000 8 C 2.596051 1.521973 0.000000 9 C 3.013213 2.539209 1.319265 0.000000 10 H 1.085921 2.155875 3.477439 4.052919 0.000000 11 H 1.083405 2.136868 2.703690 2.813553 1.735742 12 H 2.136868 1.083405 2.144913 3.155162 2.578346 13 H 2.155875 1.085921 2.124510 3.282512 2.339067 14 H 3.536725 2.201568 1.075771 2.063813 4.291106 15 H 2.714238 2.815217 2.097676 1.072625 3.784574 16 H 4.082413 3.509693 2.087679 1.073291 5.113697 11 12 13 14 15 11 H 0.000000 12 H 3.007341 0.000000 13 H 2.578346 1.735742 0.000000 14 H 3.667437 2.614367 2.426190 0.000000 15 H 2.410012 3.423095 3.679554 3.036623 0.000000 16 H 3.805055 4.063569 4.150971 2.391051 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564139 -1.058516 -0.527893 2 6 0 -1.662394 -0.001532 0.255426 3 1 0 -2.373992 -1.756314 -0.623648 4 1 0 -0.666886 -1.288067 -1.068973 5 1 0 -2.576838 0.153686 0.800388 6 6 0 -0.588675 1.049549 0.497832 7 6 0 0.588676 1.049549 -0.497832 8 6 0 1.662394 -0.001532 -0.255426 9 6 0 1.564139 -1.058516 0.527893 10 1 0 -1.065785 2.024909 0.481571 11 1 0 -0.178024 0.928778 1.493095 12 1 0 0.178024 0.928778 -1.493095 13 1 0 1.065785 2.024909 -0.481571 14 1 0 2.576838 0.153685 -0.800388 15 1 0 0.666886 -1.288068 1.068973 16 1 0 2.373992 -1.756314 0.623648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386919 2.7333399 2.1569217 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 224.4339937786 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= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001424 0.000000 Ang= -0.16 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=4723881. 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) = -231.685999127 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001938955 0.001846256 0.001998566 2 6 -0.003138433 -0.002125073 0.001469520 3 1 0.000749138 -0.000539313 -0.000591894 4 1 0.001408282 -0.000336574 -0.001654063 5 1 0.001033311 0.000575412 0.000616470 6 6 -0.001991078 0.000596867 -0.000611531 7 6 -0.001675076 -0.000271438 -0.001347257 8 6 -0.000208953 0.002422211 -0.003257964 9 6 0.002457212 -0.002236468 0.000350158 10 1 0.000175949 -0.001410382 -0.000521242 11 1 0.000057619 0.004457885 -0.000634073 12 1 -0.001104309 -0.004364963 0.000074837 13 1 -0.000140922 0.001407267 0.000539956 14 1 0.000994931 -0.000755443 0.000467204 15 1 -0.000550947 0.000260432 0.002112199 16 1 -0.000005680 0.000473323 0.000989114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457885 RMS 0.001617172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388422 RMS 0.002009104 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20708 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54218327D-03 EMin= 2.33597769D-03 Quartic linear search produced a step of 0.03201. Iteration 1 RMS(Cart)= 0.04559811 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00208531 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R2 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R3 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R4 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R5 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R6 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R7 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R8 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R9 2.87611 -0.00237 -0.00005 -0.00930 -0.00935 2.86676 R10 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R11 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R12 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R13 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R14 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02608 R15 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 A1 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A2 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A3 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A4 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A5 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A6 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A7 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A8 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A9 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A10 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A11 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A12 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A13 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A14 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A15 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A16 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A17 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A18 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A19 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A20 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A23 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 -0.00293 0.00021 0.00078 0.01072 0.01145 0.00852 D2 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D3 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 D4 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D5 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D6 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D7 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D8 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D9 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D10 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18388 D11 -1.39231 -0.00351 0.00157 0.04684 0.04835 -1.34396 D12 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D13 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D14 2.76292 -0.00165 0.00001 0.05502 0.05498 2.81790 D15 -1.37058 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D16 0.63497 0.00021 -0.00156 0.06320 0.06162 0.69658 D17 0.75737 -0.00201 0.00079 0.05167 0.05247 0.80984 D18 2.90705 -0.00051 0.00000 0.05650 0.05660 2.96365 D19 -1.37058 -0.00015 -0.00078 0.05985 0.05911 -1.31148 D20 0.25517 -0.00041 -0.00147 -0.08132 -0.08278 0.17239 D21 -2.90034 0.00100 -0.00352 -0.04501 -0.04860 -2.94893 D22 -1.87614 -0.00366 -0.00075 -0.10121 -0.10184 -1.97799 D23 1.25153 -0.00225 -0.00280 -0.06490 -0.06766 1.18388 D24 2.39311 -0.00182 0.00014 -0.08807 -0.08793 2.30518 D25 -0.76239 -0.00041 -0.00192 -0.05176 -0.05375 -0.81614 D26 0.02557 -0.00075 0.00191 0.01100 0.01295 0.03852 D27 3.12426 0.00166 -0.00134 0.04821 0.04693 -3.11199 D28 -3.10163 -0.00220 0.00403 -0.02650 -0.02252 -3.12415 D29 -0.00293 0.00021 0.00078 0.01072 0.01146 0.00852 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.149654 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.028425 -2.066733 -0.728938 2 6 0 -5.188447 -1.366241 0.001734 3 1 0 -6.242175 -1.799738 -1.746662 4 1 0 -6.543145 -2.926190 -0.346958 5 1 0 -4.715994 -0.503887 -0.436329 6 6 0 -4.768266 -1.647637 1.431986 7 6 0 -5.203802 -3.008296 2.021100 8 6 0 -6.653697 -3.123691 2.452198 9 6 0 -7.620180 -2.262845 2.217704 10 1 0 -3.684467 -1.579780 1.473601 11 1 0 -5.145128 -0.854735 2.074119 12 1 0 -4.988016 -3.786899 1.292906 13 1 0 -4.586564 -3.227148 2.888323 14 1 0 -6.875861 -4.008262 3.023986 15 1 0 -7.467844 -1.371220 1.642108 16 1 0 -8.614474 -2.422606 2.589988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315345 0.000000 3 H 1.073657 2.086900 0.000000 4 H 1.072153 2.095288 1.821716 0.000000 5 H 2.061694 1.076459 2.392788 3.035460 0.000000 6 C 2.536382 1.517023 3.507043 2.819492 2.191232 7 C 3.021465 2.602771 4.090827 2.721815 3.542453 8 C 3.409949 3.352665 4.421835 2.808291 4.354498 9 C 3.354824 3.409949 4.222507 2.859637 4.309538 10 H 3.253066 2.115171 4.118294 3.646819 2.422689 11 H 3.179038 2.135017 4.085941 3.479510 2.570914 12 H 2.851188 2.750797 3.841966 2.418347 3.720540 13 H 4.063263 3.486781 5.124611 3.792865 4.299560 14 H 4.309538 4.354498 5.295113 3.555959 5.377681 15 H 2.859637 2.808291 3.629002 2.688751 3.555959 16 H 4.222507 4.421835 4.982199 3.629002 5.295113 6 7 8 9 10 6 C 0.000000 7 C 1.545360 0.000000 8 C 2.602771 1.517023 0.000000 9 C 3.021465 2.536382 1.315345 0.000000 10 H 1.086718 2.156105 3.486781 4.063263 0.000000 11 H 1.087682 2.155012 2.750797 2.851188 1.737769 12 H 2.155012 1.087682 2.135017 3.179038 2.569682 13 H 2.156105 1.086718 2.115171 3.253066 2.351391 14 H 3.542453 2.191232 1.076459 2.061694 4.299560 15 H 2.721815 2.819492 2.095288 1.072153 3.792865 16 H 4.090826 3.507043 2.086900 1.073657 5.124611 11 12 13 14 15 11 H 0.000000 12 H 3.038514 0.000000 13 H 2.569682 1.737769 0.000000 14 H 3.720540 2.570914 2.422689 0.000000 15 H 2.418346 3.479510 3.646819 3.035460 0.000000 16 H 3.841966 4.085941 4.118294 2.392788 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588037 -1.045217 -0.540231 2 6 0 -1.652989 -0.018017 0.278777 3 1 0 -2.406832 -1.732141 -0.642445 4 1 0 -0.720227 -1.251277 -1.135173 5 1 0 -2.547380 0.124304 0.860649 6 6 0 -0.592959 1.045357 0.495413 7 6 0 0.592959 1.045357 -0.495413 8 6 0 1.652989 -0.018017 -0.278777 9 6 0 1.588037 -1.045217 0.540231 10 1 0 -1.086218 2.012609 0.449878 11 1 0 -0.201053 0.953765 1.505895 12 1 0 0.201053 0.953765 -1.505895 13 1 0 1.086218 2.012609 -0.449878 14 1 0 2.547380 0.124304 -0.860649 15 1 0 0.720227 -1.251277 1.135173 16 1 0 2.406832 -1.732141 0.642445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459888 2.6958903 2.1551487 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 224.1858622682 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= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002488 0.000000 Ang= -0.29 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=4723851. 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) = -231.686991161 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 -0.000179700 -0.002093868 -0.001239404 2 6 0.001550510 -0.000895464 0.000434564 3 1 -0.000099515 0.000780149 0.000215687 4 1 0.000562204 -0.000095745 -0.000469083 5 1 0.000143540 0.000700637 0.000493751 6 6 -0.003398605 0.001143300 0.002220180 7 6 -0.000179550 -0.000825680 -0.004131937 8 6 0.001329145 0.000639843 0.001103999 9 6 -0.000834763 0.002183962 0.000697398 10 1 -0.000086538 -0.001439059 0.000058729 11 1 0.000665373 0.000461243 -0.000376166 12 1 -0.000010558 -0.000519364 0.000726021 13 1 0.000198774 0.001429093 0.000001238 14 1 0.000390193 -0.000748017 -0.000208589 15 1 -0.000067246 0.000051781 0.000733541 16 1 0.000016735 -0.000772811 -0.000259929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004131937 RMS 0.001154320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700259 RMS 0.000952436 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 Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7469D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74327780D-04 EMin= 1.94877672D-03 Quartic linear search produced a step of 0.42601. Iteration 1 RMS(Cart)= 0.07413333 RMS(Int)= 0.00271951 Iteration 2 RMS(Cart)= 0.00344552 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R2 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R3 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R4 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R5 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86272 R6 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R7 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R8 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R9 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86272 R10 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R11 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R12 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R13 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R14 2.02608 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R15 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 A1 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A2 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A3 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A4 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A5 2.21657 0.00186 0.00345 -0.00330 0.00005 2.21662 A6 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A7 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A8 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A9 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A10 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A11 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A12 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A13 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A14 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A15 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A16 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A17 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A18 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A19 2.21657 0.00186 0.00345 -0.00330 0.00005 2.21662 A20 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A23 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 D2 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D3 -3.12415 -0.00066 -0.00959 0.04318 0.03358 -3.09057 D4 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D5 0.17239 -0.00014 -0.03527 -0.06620 -0.10149 0.07090 D6 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D7 -1.97799 -0.00139 -0.04339 -0.08042 -0.12376 -2.10175 D8 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D9 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D10 1.18388 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D11 -1.34396 -0.00270 0.02060 0.00141 0.02195 -1.32202 D12 0.80984 -0.00122 0.02235 0.01349 0.03587 0.84571 D13 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85793 D14 2.81790 -0.00143 0.02342 0.01666 0.04002 2.85793 D15 -1.31148 0.00004 0.02518 0.02874 0.05395 -1.25753 D16 0.69658 -0.00017 0.02625 0.03191 0.05810 0.75468 D17 0.80984 -0.00122 0.02235 0.01349 0.03587 0.84571 D18 2.96365 0.00025 0.02411 0.02556 0.04979 3.01344 D19 -1.31148 0.00004 0.02518 0.02874 0.05395 -1.25753 D20 0.17239 -0.00014 -0.03527 -0.06620 -0.10149 0.07090 D21 -2.94893 0.00010 -0.02070 -0.09759 -0.11832 -3.06725 D22 -1.97799 -0.00139 -0.04339 -0.08042 -0.12376 -2.10174 D23 1.18388 -0.00115 -0.02882 -0.11180 -0.14059 1.04329 D24 2.30518 -0.00142 -0.03746 -0.08423 -0.12171 2.18347 D25 -0.81614 -0.00117 -0.02290 -0.11562 -0.13853 -0.95468 D26 0.03852 -0.00040 0.00552 0.01058 0.01609 0.05461 D27 -3.11199 -0.00038 0.01999 -0.03985 -0.01985 -3.13185 D28 -3.12415 -0.00066 -0.00960 0.04318 0.03358 -3.09057 D29 0.00852 -0.00065 0.00488 -0.00725 -0.00237 0.00615 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.249553 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.978718 -2.116158 -0.760521 2 6 0 -5.209891 -1.365678 -0.001345 3 1 0 -6.221055 -1.830269 -1.766665 4 1 0 -6.430151 -3.020459 -0.403867 5 1 0 -4.822939 -0.443448 -0.401083 6 6 0 -4.779002 -1.649658 1.422937 7 6 0 -5.216867 -3.004161 2.017432 8 6 0 -6.668034 -3.121077 2.436159 9 6 0 -7.612331 -2.218530 2.280038 10 1 0 -3.693378 -1.608377 1.441916 11 1 0 -5.125402 -0.840941 2.065674 12 1 0 -4.986109 -3.802614 1.312909 13 1 0 -4.613686 -3.195353 2.900756 14 1 0 -6.913470 -4.055869 2.911508 15 1 0 -7.440185 -1.289437 1.774165 16 1 0 -8.615270 -2.393879 2.620850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315546 0.000000 3 H 1.073679 2.086781 0.000000 4 H 1.071800 2.095080 1.821399 0.000000 5 H 2.064698 1.077047 2.396417 3.037124 0.000000 6 C 2.534645 1.514889 3.505096 2.818262 2.187218 7 C 3.014297 2.600026 4.087274 2.708323 3.544241 8 C 3.421079 3.339017 4.419243 2.851747 4.315555 9 C 3.453139 3.421079 4.296767 3.040393 4.256763 10 H 3.214241 2.107538 4.090646 3.590379 2.455526 11 H 3.215852 2.134257 4.106830 3.542782 2.516818 12 H 2.851056 2.777768 3.859924 2.375783 3.774704 13 H 4.053754 3.482149 5.121710 3.775006 4.303360 14 H 4.256764 4.315555 5.226666 3.506763 5.328523 15 H 3.040392 2.851747 3.783683 2.959803 3.506762 16 H 4.296767 4.419243 5.029932 3.783684 5.226666 6 7 8 9 10 6 C 0.000000 7 C 1.542669 0.000000 8 C 2.600026 1.514889 0.000000 9 C 3.014297 2.534645 1.315546 0.000000 10 H 1.086574 2.144866 3.482149 4.053754 0.000000 11 H 1.089554 2.165691 2.777768 2.851056 1.740323 12 H 2.165691 1.089554 2.134257 3.215852 2.549994 13 H 2.144866 1.086574 2.107538 3.214241 2.343859 14 H 3.544241 2.187218 1.077047 2.064698 4.303360 15 H 2.708323 2.818262 2.095080 1.071800 3.775006 16 H 4.087274 3.505096 2.086781 1.073679 5.121710 11 12 13 14 15 11 H 0.000000 12 H 3.059014 0.000000 13 H 2.549994 1.740323 0.000000 14 H 3.774703 2.516819 2.455526 0.000000 15 H 2.375783 3.542782 3.590379 3.037124 0.000000 16 H 3.859925 4.106830 4.090646 2.396417 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630346 -1.012238 -0.568344 2 6 0 -1.639374 -0.038112 0.315771 3 1 0 -2.435194 -1.720334 -0.628397 4 1 0 -0.809448 -1.171048 -1.238912 5 1 0 -2.471616 0.042358 0.994688 6 6 0 -0.583847 1.032073 0.504064 7 6 0 0.583847 1.032073 -0.504064 8 6 0 1.639374 -0.038112 -0.315771 9 6 0 1.630346 -1.012238 0.568344 10 1 0 -1.087705 1.992371 0.436252 11 1 0 -0.189701 0.966316 1.517697 12 1 0 0.189701 0.966316 -1.517697 13 1 0 1.087705 1.992371 -0.436252 14 1 0 2.471616 0.042358 -0.994687 15 1 0 0.809448 -1.171048 1.238912 16 1 0 2.435194 -1.720334 0.628397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673066 2.6366708 2.1658585 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 223.9451878916 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 -0.007089 0.000000 Ang= -0.81 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=4723767. 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) = -231.687546294 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -0.001768207 0.000359560 0.000080389 2 6 -0.000961487 0.000325707 0.000270644 3 1 0.000580976 0.000069942 -0.000044379 4 1 0.001074142 -0.000851310 -0.000521096 5 1 0.000832169 -0.000418023 -0.000306089 6 6 -0.001358298 0.000347971 0.000623852 7 6 -0.000274490 -0.000203023 -0.001496195 8 6 -0.000346437 -0.000209624 -0.000969481 9 6 -0.000949057 -0.000118366 -0.001532164 10 1 0.000596603 -0.000159093 0.000774223 11 1 0.000712967 -0.001826986 -0.000690219 12 1 0.000070065 0.001757473 0.001108585 13 1 0.000987489 0.000018480 0.000072128 14 1 0.000259175 0.000321149 0.000889177 15 1 0.000273221 0.000731726 0.001240954 16 1 0.000271168 -0.000145584 0.000499671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826986 RMS 0.000803118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044537 RMS 0.000670007 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 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08785090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01343 -0.01343 Iteration 1 RMS(Cart)= 0.02625601 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050205 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R2 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R3 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R4 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R5 2.86272 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R6 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R7 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R8 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R9 2.86272 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R10 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R11 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R12 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R13 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R14 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R15 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 A1 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A2 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A3 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A4 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A5 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A6 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A7 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A8 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A9 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A10 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A11 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A12 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A13 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A14 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A15 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A16 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A17 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A18 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A19 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A20 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A23 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 D2 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D3 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 D4 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D5 0.07090 -0.00059 -0.00136 -0.03686 -0.03821 0.03269 D6 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D7 -2.10175 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D8 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D9 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D10 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D11 -1.32202 -0.00055 0.00029 0.01264 0.01294 -1.30908 D12 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86294 D13 2.85793 -0.00063 0.00054 0.00875 0.00929 2.86722 D14 2.85793 -0.00063 0.00054 0.00875 0.00929 2.86722 D15 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D16 0.75468 -0.00072 0.00078 0.00485 0.00564 0.76033 D17 0.84571 -0.00010 0.00048 0.01675 0.01722 0.86294 D18 3.01344 0.00035 0.00067 0.02085 0.02151 3.03495 D19 -1.25753 -0.00018 0.00072 0.01285 0.01358 -1.24395 D20 0.07090 -0.00059 -0.00136 -0.03686 -0.03821 0.03269 D21 -3.06725 0.00004 -0.00159 -0.01636 -0.01796 -3.08521 D22 -2.10174 -0.00035 -0.00166 -0.03784 -0.03949 -2.14124 D23 1.04329 0.00028 -0.00189 -0.01735 -0.01924 1.02405 D24 2.18347 -0.00072 -0.00163 -0.03807 -0.03970 2.14378 D25 -0.95468 -0.00009 -0.00186 -0.01758 -0.01944 -0.97412 D26 0.05461 -0.00091 0.00022 -0.00708 -0.00686 0.04776 D27 -3.13185 0.00071 -0.00027 0.01756 0.01731 -3.11454 D28 -3.09057 -0.00157 0.00045 -0.02848 -0.02804 -3.11861 D29 0.00615 0.00006 -0.00003 -0.00383 -0.00387 0.00228 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.107070 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.966184 -2.127615 -0.773855 2 6 0 -5.223823 -1.364303 -0.002337 3 1 0 -6.200330 -1.840456 -1.781524 4 1 0 -6.386089 -3.054567 -0.435650 5 1 0 -4.848439 -0.433578 -0.394290 6 6 0 -4.786248 -1.651593 1.419150 7 6 0 -5.223689 -3.000978 2.013703 8 6 0 -6.676655 -3.120451 2.425102 9 6 0 -7.614926 -2.207955 2.298682 10 1 0 -3.699015 -1.616745 1.437367 11 1 0 -5.122746 -0.845449 2.066556 12 1 0 -4.983310 -3.798590 1.314942 13 1 0 -4.619376 -3.185979 2.899254 14 1 0 -6.923145 -4.062617 2.885921 15 1 0 -7.437687 -1.259462 1.830824 16 1 0 -8.614824 -2.385572 2.647020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314908 0.000000 3 H 1.073631 2.084657 0.000000 4 H 1.072354 2.096572 1.822073 0.000000 5 H 2.064748 1.077399 2.394021 3.039023 0.000000 6 C 2.535372 1.514805 3.504228 2.822783 2.185405 7 C 3.014057 2.596753 4.087100 2.711710 3.539885 8 C 3.424006 3.329751 4.422779 2.876225 4.302399 9 C 3.487877 3.424006 4.334077 3.115022 4.248996 10 H 3.207887 2.112230 4.082632 3.577133 2.464960 11 H 3.228509 2.135356 4.118124 3.568931 2.510109 12 H 2.849784 2.778277 3.860509 2.363457 3.776635 13 H 4.052870 3.478950 5.120501 3.776258 4.298327 14 H 4.248996 4.302399 5.219723 3.512468 5.313579 15 H 3.115022 2.876224 3.862339 3.076550 3.512467 16 H 4.334077 4.422779 5.073355 3.862340 5.219723 6 7 8 9 10 6 C 0.000000 7 C 1.538079 0.000000 8 C 2.596753 1.514805 0.000000 9 C 3.014057 2.535372 1.314908 0.000000 10 H 1.087944 2.138433 3.478950 4.052870 0.000000 11 H 1.087306 2.158538 2.778277 2.849784 1.737177 12 H 2.158538 1.087306 2.135356 3.228509 2.534728 13 H 2.138433 1.087944 2.112230 3.207887 2.333810 14 H 3.539885 2.185405 1.077399 2.064748 4.298327 15 H 2.711710 2.822783 2.096572 1.072354 3.776258 16 H 4.087100 3.504228 2.084657 1.073631 5.120501 11 12 13 14 15 11 H 0.000000 12 H 3.050476 0.000000 13 H 2.534728 1.737177 0.000000 14 H 3.776635 2.510109 2.464960 0.000000 15 H 2.363457 3.568931 3.577134 3.039023 0.000000 16 H 3.860509 4.118124 4.082632 2.394021 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647869 -1.003288 -0.570831 2 6 0 -1.631399 -0.047638 0.332189 3 1 0 -2.458701 -1.704998 -0.624119 4 1 0 -0.854575 -1.141274 -1.279059 5 1 0 -2.449009 0.025655 1.029992 6 6 0 -0.578527 1.027372 0.506684 7 6 0 0.578527 1.027372 -0.506684 8 6 0 1.631399 -0.047638 -0.332188 9 6 0 1.647869 -1.003289 0.570831 10 1 0 -1.082080 1.989228 0.436773 11 1 0 -0.175599 0.972716 1.515096 12 1 0 0.175599 0.972716 -1.515096 13 1 0 1.082080 1.989228 -0.436773 14 1 0 2.449010 0.025655 -1.029992 15 1 0 0.854575 -1.141274 1.279059 16 1 0 2.458701 -1.704998 0.624119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773295 2.6170475 2.1674095 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 223.8893429948 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 -0.003633 0.000000 Ang= -0.42 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=4723737. 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) = -231.687692112 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000995939 -0.000918770 -0.000642956 2 6 0.001289377 0.000749751 0.000707736 3 1 -0.000010879 0.000117757 0.000069474 4 1 0.000372064 0.000130493 -0.000153349 5 1 -0.000154116 -0.000205209 -0.000173408 6 6 -0.000027260 0.000815253 0.000253533 7 6 0.000082665 -0.000820172 -0.000223936 8 6 0.001186318 -0.000969501 0.000615007 9 6 -0.000949276 0.001091416 -0.000396365 10 1 -0.000171961 0.000229911 -0.000207663 11 1 -0.000015124 -0.000356003 -0.000295392 12 1 -0.000203446 0.000375402 0.000178609 13 1 -0.000297092 -0.000188274 -0.000042945 14 1 -0.000199309 0.000236581 -0.000015422 15 1 0.000058685 -0.000168716 0.000383499 16 1 0.000035294 -0.000119920 -0.000056422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289377 RMS 0.000513894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174072 RMS 0.000294779 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7678D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42037 Eigenvalues --- 0.53930 0.60789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35275654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472491 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R2 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R3 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R4 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R5 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R6 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R7 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R8 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R9 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R10 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R11 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R12 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R13 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R14 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R15 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 A1 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A2 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A3 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A4 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A5 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A6 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A7 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A8 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A9 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A10 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A11 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A12 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A13 2.03418 -0.00010 0.00015 -0.00248 -0.00233 2.03185 A14 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A15 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A16 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A17 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A18 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A19 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A20 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A23 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 0.00228 -0.00007 -0.00031 0.00129 0.00098 0.00326 D2 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D3 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 D4 0.04776 -0.00025 0.00087 -0.00519 -0.00432 0.04344 D5 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D6 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D7 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D8 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D9 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D10 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D11 -1.30908 -0.00037 0.00202 -0.00966 -0.00764 -1.31672 D12 0.86294 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D13 2.86722 -0.00014 0.00316 -0.01023 -0.00708 2.86014 D14 2.86722 -0.00014 0.00316 -0.01023 -0.00708 2.86014 D15 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D16 0.76033 0.00009 0.00429 -0.01080 -0.00651 0.75382 D17 0.86294 -0.00028 0.00316 -0.01357 -0.01041 0.85252 D18 3.03495 -0.00020 0.00430 -0.01749 -0.01318 3.02177 D19 -1.24395 -0.00006 0.00429 -0.01414 -0.00985 -1.25380 D20 0.03269 -0.00019 -0.00855 -0.00115 -0.00969 0.02300 D21 -3.08521 -0.00019 -0.00897 -0.00247 -0.01144 -3.09665 D22 -2.14124 -0.00009 -0.01016 0.00259 -0.00757 -2.14881 D23 1.02405 -0.00009 -0.01058 0.00126 -0.00932 1.01473 D24 2.14378 -0.00001 -0.01002 0.00234 -0.00768 2.13610 D25 -0.97412 0.00000 -0.01045 0.00102 -0.00943 -0.98355 D26 0.04776 -0.00025 0.00087 -0.00520 -0.00432 0.04344 D27 -3.11454 -0.00008 -0.00075 -0.00016 -0.00090 -3.11544 D28 -3.11861 -0.00024 0.00131 -0.00375 -0.00244 -3.12105 D29 0.00228 -0.00007 -0.00031 0.00129 0.00098 0.00326 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.052347 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.955409 -2.137003 -0.779408 2 6 0 -5.225684 -1.363578 -0.003840 3 1 0 -6.189995 -1.850581 -1.787068 4 1 0 -6.360008 -3.071434 -0.444448 5 1 0 -4.863929 -0.427003 -0.393847 6 6 0 -4.790613 -1.649397 1.419220 7 6 0 -5.226318 -3.002553 2.009896 8 6 0 -6.679013 -3.120801 2.424350 9 6 0 -7.612339 -2.199752 2.311375 10 1 0 -3.703874 -1.607916 1.439360 11 1 0 -5.133968 -0.846047 2.064767 12 1 0 -4.990837 -3.796327 1.306713 13 1 0 -4.621596 -3.194179 2.893479 14 1 0 -6.932145 -4.067019 2.872393 15 1 0 -7.428391 -1.245736 1.858525 16 1 0 -8.612368 -2.376582 2.659399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316128 0.000000 3 H 1.073521 2.084939 0.000000 4 H 1.071941 2.097045 1.822639 0.000000 5 H 2.064967 1.077100 2.392925 3.038721 0.000000 6 C 2.535444 1.515281 3.504144 2.821072 2.187883 7 C 3.010144 2.596415 4.083215 2.704404 3.541577 8 C 3.428633 3.331082 4.425906 2.886903 4.300386 9 C 3.507462 3.428633 4.352266 3.150035 4.244364 10 H 3.205039 2.111500 4.080382 3.570107 2.470006 11 H 3.229654 2.134335 4.118363 3.570950 2.508646 12 H 2.834723 2.773260 3.846477 2.338090 3.776289 13 H 4.048058 3.480011 5.115921 3.765488 4.303777 14 H 4.244364 4.300386 5.212865 3.509981 5.309949 15 H 3.150035 2.886903 3.897411 3.127028 3.509981 16 H 4.352266 4.425906 5.090740 3.897411 5.212865 6 7 8 9 10 6 C 0.000000 7 C 1.539406 0.000000 8 C 2.596415 1.515281 0.000000 9 C 3.010144 2.535444 1.316128 0.000000 10 H 1.087717 2.142045 3.480011 4.048058 0.000000 11 H 1.086275 2.159180 2.773260 2.834723 1.736879 12 H 2.159180 1.086275 2.134335 3.229654 2.542246 13 H 2.142045 1.087717 2.111500 3.205039 2.339424 14 H 3.541577 2.187883 1.077100 2.064967 4.303777 15 H 2.704404 2.821072 2.097045 1.071941 3.765488 16 H 4.083215 3.504144 2.084939 1.073521 5.115921 11 12 13 14 15 11 H 0.000000 12 H 3.049473 0.000000 13 H 2.542246 1.736879 0.000000 14 H 3.776289 2.508646 2.470006 0.000000 15 H 2.338090 3.570950 3.570106 3.038721 0.000000 16 H 3.846477 4.118363 4.080382 2.392925 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656863 -0.995956 -0.574785 2 6 0 -1.630423 -0.050303 0.340219 3 1 0 -2.467471 -1.697989 -0.624897 4 1 0 -0.874123 -1.121424 -1.296335 5 1 0 -2.438810 0.011463 1.049331 6 6 0 -0.574797 1.023129 0.511909 7 6 0 0.574797 1.023129 -0.511909 8 6 0 1.630423 -0.050303 -0.340219 9 6 0 1.656863 -0.995956 0.574785 10 1 0 -1.079155 1.984937 0.451276 11 1 0 -0.164485 0.961789 1.515839 12 1 0 0.164485 0.961789 -1.515839 13 1 0 1.079155 1.984937 -0.451276 14 1 0 2.438810 0.011463 -1.049331 15 1 0 0.874123 -1.121423 1.296335 16 1 0 2.467471 -1.697989 0.624898 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884442 2.6017259 2.1693022 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 223.8080803039 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.001783 0.000000 Ang= 0.20 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=4723737. 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) = -231.687712155 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000336671 0.000383469 0.000184132 2 6 -0.000199347 -0.000667611 -0.000021066 3 1 -0.000136752 -0.000012146 0.000002738 4 1 0.000010927 -0.000001645 -0.000154901 5 1 0.000050836 -0.000032399 0.000009500 6 6 -0.000049141 0.000124718 -0.000300879 7 6 -0.000292558 -0.000094388 0.000118309 8 6 -0.000034683 0.000688386 -0.000103973 9 6 0.000283453 -0.000438505 0.000147221 10 1 -0.000040351 -0.000029627 0.000122556 11 1 -0.000002543 0.000064117 0.000185079 12 1 0.000142722 -0.000076557 -0.000110184 13 1 0.000083275 0.000025816 -0.000099618 14 1 0.000040071 0.000024328 0.000039066 15 1 -0.000121789 0.000011482 0.000095657 16 1 -0.000070792 0.000030565 -0.000113636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688386 RMS 0.000203232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488715 RMS 0.000139798 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3381D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24395 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81595555D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 0.18754 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217709 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R2 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R3 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R4 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R5 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R6 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R7 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R8 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R9 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R10 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R11 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R12 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R13 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R14 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R15 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 A1 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A2 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A3 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A4 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A5 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A6 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A7 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A8 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A9 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A10 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A11 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A12 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A13 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A14 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A15 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A16 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A17 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A18 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A19 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A20 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A23 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 0.00326 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 D2 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D3 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 D4 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D5 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D6 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D7 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D8 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D9 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D10 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01580 D11 -1.31672 -0.00011 0.00211 -0.00511 -0.00300 -1.31972 D12 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D13 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D14 2.86014 -0.00011 0.00220 -0.00524 -0.00304 2.85710 D15 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D16 0.75382 -0.00011 0.00229 -0.00536 -0.00308 0.75074 D17 0.85252 0.00000 0.00297 -0.00474 -0.00177 0.85075 D18 3.02177 0.00011 0.00383 -0.00438 -0.00055 3.02122 D19 -1.25380 0.00000 0.00306 -0.00487 -0.00181 -1.25562 D20 0.02300 0.00002 -0.00245 0.00546 0.00301 0.02601 D21 -3.09665 0.00001 -0.00154 0.00319 0.00165 -3.09500 D22 -2.14881 0.00001 -0.00323 0.00567 0.00244 -2.14637 D23 1.01473 0.00000 -0.00233 0.00340 0.00108 1.01580 D24 2.13610 -0.00003 -0.00319 0.00577 0.00258 2.13868 D25 -0.98355 -0.00004 -0.00228 0.00350 0.00122 -0.98233 D26 0.04344 -0.00006 0.00057 -0.00404 -0.00347 0.03997 D27 -3.11544 -0.00010 0.00059 -0.00413 -0.00354 -3.11898 D28 -3.12105 -0.00004 -0.00038 -0.00167 -0.00205 -3.12310 D29 0.00326 -0.00009 -0.00037 -0.00175 -0.00212 0.00113 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.006692 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.954990 -2.136401 -0.780756 2 6 0 -5.224294 -1.365163 -0.004421 3 1 0 -6.190114 -1.848185 -1.787815 4 1 0 -6.360577 -3.071185 -0.447990 5 1 0 -4.860604 -0.429209 -0.394134 6 6 0 -4.790998 -1.649620 1.418931 7 6 0 -5.226736 -3.002258 2.009756 8 6 0 -6.678516 -3.119384 2.425940 9 6 0 -7.613306 -2.200306 2.312430 10 1 0 -3.704263 -1.608107 1.440718 11 1 0 -5.134625 -0.846087 2.064391 12 1 0 -4.991502 -3.796170 1.306384 13 1 0 -4.620659 -3.194037 2.892413 14 1 0 -6.930262 -4.065275 2.875462 15 1 0 -7.431662 -1.245643 1.860014 16 1 0 -8.613379 -2.378878 2.659541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315834 0.000000 3 H 1.073554 2.084853 0.000000 4 H 1.071941 2.097238 1.822065 0.000000 5 H 2.064379 1.077105 2.392371 3.038563 0.000000 6 C 2.535834 1.514791 3.504307 2.823087 2.186653 7 C 3.011149 2.595573 4.084302 2.707556 3.540243 8 C 3.431129 3.331473 4.428342 2.891864 4.300542 9 C 3.510256 3.431129 4.354477 3.153994 4.247310 10 H 3.206215 2.111385 4.081730 3.572649 2.468524 11 H 3.229980 2.134822 4.117978 3.572965 2.508629 12 H 2.835365 2.771678 3.847776 2.340469 3.774297 13 H 4.048605 3.478621 5.116545 3.768381 4.301539 14 H 4.247310 4.300542 5.216269 3.515407 5.309870 15 H 3.153994 2.891864 3.900147 3.131566 3.515407 16 H 4.354477 4.428342 5.092428 3.900147 5.216269 6 7 8 9 10 6 C 0.000000 7 C 1.539016 0.000000 8 C 2.595573 1.514791 0.000000 9 C 3.011149 2.535834 1.315834 0.000000 10 H 1.087746 2.141352 3.478621 4.048605 0.000000 11 H 1.086446 2.158829 2.771678 2.835365 1.736542 12 H 2.158829 1.086446 2.134822 3.229980 2.542174 13 H 2.141352 1.087746 2.111385 3.206215 2.337172 14 H 3.540243 2.186653 1.077105 2.064379 4.301539 15 H 2.707556 2.823087 2.097238 1.071941 3.768381 16 H 4.084302 3.504307 2.084853 1.073554 5.116545 11 12 13 14 15 11 H 0.000000 12 H 3.049270 0.000000 13 H 2.542174 1.736542 0.000000 14 H 3.774297 2.508629 2.468524 0.000000 15 H 2.340469 3.572965 3.572649 3.038563 0.000000 16 H 3.847776 4.117978 4.081730 2.392371 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658776 -0.996334 -0.573530 2 6 0 -1.630757 -0.049296 0.339572 3 1 0 -2.469293 -1.698699 -0.621126 4 1 0 -0.877759 -1.123674 -1.296617 5 1 0 -2.439085 0.014358 1.048593 6 6 0 -0.574410 1.022606 0.512051 7 6 0 0.574410 1.022606 -0.512051 8 6 0 1.630757 -0.049296 -0.339572 9 6 0 1.658776 -0.996334 0.573530 10 1 0 -1.077477 1.985183 0.452367 11 1 0 -0.163385 0.960972 1.515855 12 1 0 0.163385 0.960972 -1.515855 13 1 0 1.077477 1.985183 -0.452367 14 1 0 2.439085 0.014358 -1.048593 15 1 0 0.877759 -1.123674 1.296617 16 1 0 2.469293 -1.698699 0.621126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910304 2.5998157 2.1674656 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 223.7991389900 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000259 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000073431 0.000015228 -0.000010290 2 6 -0.000063953 -0.000013622 0.000034675 3 1 0.000020125 -0.000008129 -0.000011784 4 1 -0.000042992 0.000027731 -0.000005520 5 1 -0.000027787 0.000025392 -0.000035234 6 6 0.000216105 0.000013812 -0.000118563 7 6 0.000018224 -0.000034611 0.000243767 8 6 -0.000004427 0.000019689 -0.000071219 9 6 0.000029527 -0.000024373 0.000065286 10 1 -0.000033714 0.000000775 0.000039146 11 1 -0.000069733 0.000033872 -0.000010429 12 1 -0.000051369 -0.000023122 -0.000054272 13 1 0.000013817 0.000000991 -0.000049778 14 1 -0.000047777 -0.000018683 -0.000005134 15 1 -0.000031856 -0.000021085 -0.000034464 16 1 0.000002378 0.000006135 0.000023812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243767 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149086 RMS 0.000040206 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1499D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05129 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31886 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50297726D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03218 -0.03088 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202248 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R2 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R3 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R4 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R5 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R6 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R7 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R8 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R9 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R10 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R11 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R12 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R13 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R14 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R15 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 A1 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A2 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A3 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A4 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A5 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A6 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A7 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A8 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A9 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A10 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A11 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A12 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A13 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A14 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A15 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A16 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A17 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A18 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A19 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A20 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A23 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 D2 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D3 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 D4 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D5 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D6 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D7 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D8 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D9 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D10 1.01580 0.00000 0.00012 0.00232 0.00244 1.01824 D11 -1.31972 0.00000 -0.00029 -0.00250 -0.00278 -1.32251 D12 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D13 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D14 2.85710 -0.00002 -0.00030 -0.00321 -0.00351 2.85359 D15 -1.25562 -0.00004 -0.00043 -0.00389 -0.00431 -1.25993 D16 0.75074 -0.00004 -0.00031 -0.00392 -0.00423 0.74650 D17 0.85075 -0.00001 -0.00042 -0.00317 -0.00359 0.84716 D18 3.02122 -0.00003 -0.00054 -0.00385 -0.00439 3.01683 D19 -1.25562 -0.00004 -0.00043 -0.00389 -0.00431 -1.25993 D20 0.02601 -0.00002 0.00009 0.00121 0.00129 0.02730 D21 -3.09500 0.00000 0.00001 0.00169 0.00169 -3.09331 D22 -2.14637 -0.00001 0.00020 0.00184 0.00204 -2.14433 D23 1.01580 0.00000 0.00012 0.00232 0.00244 1.01824 D24 2.13868 0.00000 0.00019 0.00153 0.00172 2.14039 D25 -0.98233 0.00001 0.00011 0.00200 0.00212 -0.98022 D26 0.03997 0.00005 -0.00011 0.00126 0.00115 0.04112 D27 -3.11898 0.00003 -0.00003 0.00050 0.00047 -3.11851 D28 -3.12310 0.00003 -0.00002 0.00077 0.00074 -3.12236 D29 0.00113 0.00002 0.00006 0.00001 0.00006 0.00120 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006372 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.698105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.953673 -2.136392 -0.781948 2 6 0 -5.223404 -1.365312 -0.005000 3 1 0 -6.187170 -1.848442 -1.789462 4 1 0 -6.361020 -3.070414 -0.449223 5 1 0 -4.858679 -0.429877 -0.395048 6 6 0 -4.791616 -1.649349 1.418924 7 6 0 -5.227117 -3.002441 2.009229 8 6 0 -6.678488 -3.119316 2.427010 9 6 0 -7.613573 -2.200408 2.314183 10 1 0 -3.705052 -1.606689 1.442751 11 1 0 -5.137498 -0.846207 2.063741 12 1 0 -4.993592 -3.795609 1.304382 13 1 0 -4.619606 -3.195478 2.890522 14 1 0 -6.929874 -4.064812 2.877612 15 1 0 -7.433029 -1.246254 1.860281 16 1 0 -8.613096 -2.378907 2.662913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315867 0.000000 3 H 1.073555 2.084842 0.000000 4 H 1.071930 2.097350 1.821999 0.000000 5 H 2.064194 1.077126 2.391988 3.038486 0.000000 6 C 2.536025 1.514819 3.504418 2.823548 2.186802 7 C 3.011410 2.595636 4.084540 2.708199 3.540392 8 C 3.433498 3.332938 4.431157 2.894113 4.302185 9 C 3.513601 3.433498 4.358717 3.156297 4.250194 10 H 3.207205 2.111785 4.082469 3.574384 2.468450 11 H 3.229344 2.134605 4.117458 3.571987 2.509325 12 H 2.833289 2.770134 3.845512 2.338995 3.772853 13 H 4.048262 3.478236 5.116054 3.768562 4.301241 14 H 4.250194 4.302185 5.219721 3.518558 5.311582 15 H 3.156297 2.894113 3.903257 3.132183 3.518558 16 H 4.358717 4.431157 5.098054 3.903257 5.219721 6 7 8 9 10 6 C 0.000000 7 C 1.539149 0.000000 8 C 2.595636 1.514819 0.000000 9 C 3.011410 2.536025 1.315867 0.000000 10 H 1.087662 2.141425 3.478236 4.048262 0.000000 11 H 1.086490 2.158784 2.770134 2.833289 1.736624 12 H 2.158784 1.086490 2.134605 3.229344 2.543787 13 H 2.141425 1.087662 2.111785 3.207205 2.335958 14 H 3.540392 2.186802 1.077126 2.064194 4.301241 15 H 2.708199 2.823548 2.097350 1.071930 3.768562 16 H 4.084540 3.504418 2.084842 1.073555 5.116054 11 12 13 14 15 11 H 0.000000 12 H 3.048985 0.000000 13 H 2.543787 1.736624 0.000000 14 H 3.772853 2.509325 2.468450 0.000000 15 H 2.338995 3.571987 3.574384 3.038486 0.000000 16 H 3.845511 4.117458 4.082469 2.391988 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660647 -0.995856 -0.573236 2 6 0 -1.631426 -0.048893 0.339953 3 1 0 -2.472227 -1.696983 -0.620994 4 1 0 -0.879461 -1.124823 -1.295836 5 1 0 -2.439982 0.015553 1.048672 6 6 0 -0.573968 1.021918 0.512645 7 6 0 0.573968 1.021918 -0.512645 8 6 0 1.631426 -0.048893 -0.339953 9 6 0 1.660647 -0.995856 0.573236 10 1 0 -1.075714 1.985213 0.454988 11 1 0 -0.161789 0.958030 1.515883 12 1 0 0.161789 0.958030 -1.515883 13 1 0 1.075714 1.985213 -0.454988 14 1 0 2.439982 0.015553 -1.048672 15 1 0 0.879461 -1.124823 1.295836 16 1 0 2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660778 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 223.7730931461 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\hexadiene\gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000218 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 0.000013348 0.000058189 0.000051051 2 6 0.000014993 -0.000054132 -0.000040765 3 1 0.000007254 0.000002307 -0.000004901 4 1 -0.000002032 -0.000011487 -0.000000211 5 1 -0.000008942 0.000019740 -0.000000391 6 6 0.000024540 0.000033848 -0.000036264 7 6 -0.000021201 -0.000034147 0.000038043 8 6 -0.000018055 0.000054409 0.000039141 9 6 0.000041485 -0.000063053 -0.000021749 10 1 -0.000004867 0.000017895 -0.000025159 11 1 -0.000005037 0.000022272 -0.000002111 12 1 -0.000007551 -0.000021154 -0.000004617 13 1 -0.000025904 -0.000015164 0.000008719 14 1 -0.000007920 -0.000018245 -0.000008622 15 1 0.000000291 0.000011639 -0.000000722 16 1 -0.000000403 -0.000002917 0.000008558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063053 RMS 0.000026014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111561 RMS 0.000022003 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19945 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94111689D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037430 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R2 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R3 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R4 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R5 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R6 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R7 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R8 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R9 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R10 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R11 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R12 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R13 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R14 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A2 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A3 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A4 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A5 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A6 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A7 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A8 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A9 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A10 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A11 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A12 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A13 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A14 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A15 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A16 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A17 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A18 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A19 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A20 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A23 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 D2 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D3 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 D4 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D5 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D6 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D7 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D8 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D9 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D10 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D11 -1.32251 0.00000 -0.00006 0.00006 0.00000 -1.32251 D12 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D13 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D14 2.85359 0.00001 0.00003 -0.00005 -0.00003 2.85357 D15 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D16 0.74650 0.00001 0.00012 -0.00017 -0.00005 0.74646 D17 0.84716 0.00000 -0.00003 -0.00007 -0.00011 0.84705 D18 3.01683 -0.00001 0.00000 -0.00021 -0.00021 3.01662 D19 -1.25993 0.00000 0.00006 -0.00019 -0.00013 -1.26006 D20 0.02730 0.00000 0.00034 0.00020 0.00055 0.02785 D21 -3.09331 -0.00001 0.00005 -0.00021 -0.00016 -3.09347 D22 -2.14433 0.00000 0.00030 0.00027 0.00057 -2.14376 D23 1.01824 -0.00002 0.00001 -0.00015 -0.00014 1.01810 D24 2.14039 0.00002 0.00033 0.00036 0.00069 2.14108 D25 -0.98022 0.00001 0.00004 -0.00005 -0.00002 -0.98024 D26 0.04112 -0.00001 -0.00013 -0.00051 -0.00064 0.04048 D27 -3.11851 0.00000 -0.00032 0.00014 -0.00018 -3.11869 D28 -3.12236 0.00000 0.00017 -0.00007 0.00010 -3.12226 D29 0.00120 0.00001 -0.00002 0.00057 0.00056 0.00175 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0719 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5391 -DE/DX = 0.0001 ! ! R7 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5148 -DE/DX = 0.0 ! ! R10 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R11 R(7,13) 1.0877 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3159 -DE/DX = -0.0001 ! ! R13 R(8,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5626 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2548 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.8822 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1088 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.9985 -DE/DX = 0.0 ! ! A7 A(2,6,7) 116.4042 -DE/DX = 0.0 ! ! A8 A(2,6,10) 107.3371 -DE/DX = 0.0 ! ! A9 A(2,6,11) 109.1794 -DE/DX = 0.0 ! ! A10 A(7,6,10) 107.9834 -DE/DX = 0.0 ! ! A11 A(7,6,11) 109.3997 -DE/DX = 0.0 ! ! A12 A(10,6,11) 106.0235 -DE/DX = 0.0 ! ! A13 A(6,7,8) 116.4042 -DE/DX = 0.0 ! ! A14 A(6,7,12) 109.3997 -DE/DX = 0.0 ! ! A15 A(6,7,13) 107.9834 -DE/DX = 0.0 ! ! A16 A(8,7,12) 109.1794 -DE/DX = 0.0 ! ! A17 A(8,7,13) 107.3371 -DE/DX = 0.0 ! ! A18 A(12,7,13) 106.0235 -DE/DX = 0.0 ! ! A19 A(7,8,9) 127.1088 -DE/DX = 0.0 ! ! A20 A(7,8,14) 113.9985 -DE/DX = 0.0 ! ! A21 A(9,8,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(8,9,15) 122.5626 -DE/DX = 0.0 ! ! A23 A(8,9,16) 121.1751 -DE/DX = 0.0 ! ! A24 A(15,9,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0685 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -178.6773 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -178.898 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 2.3561 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 1.5644 -DE/DX = 0.0 ! ! D6 D(1,2,6,10) 122.6355 -DE/DX = 0.0 ! ! D7 D(1,2,6,11) -122.8611 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -177.2335 -DE/DX = 0.0 ! ! D9 D(5,2,6,10) -56.1624 -DE/DX = 0.0 ! ! D10 D(5,2,6,11) 58.341 -DE/DX = 0.0 ! ! D11 D(2,6,7,8) -75.774 -DE/DX = 0.0 ! ! D12 D(2,6,7,12) 48.5387 -DE/DX = 0.0 ! ! D13 D(2,6,7,13) 163.4988 -DE/DX = 0.0 ! ! D14 D(10,6,7,8) 163.4988 -DE/DX = 0.0 ! ! D15 D(10,6,7,12) -72.1885 -DE/DX = 0.0 ! ! D16 D(10,6,7,13) 42.7715 -DE/DX = 0.0 ! ! D17 D(11,6,7,8) 48.5387 -DE/DX = 0.0 ! ! D18 D(11,6,7,12) 172.8515 -DE/DX = 0.0 ! ! D19 D(11,6,7,13) -72.1885 -DE/DX = 0.0 ! ! D20 D(6,7,8,9) 1.5644 -DE/DX = 0.0 ! ! D21 D(6,7,8,14) -177.2335 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) -122.8611 -DE/DX = 0.0 ! ! D23 D(12,7,8,14) 58.341 -DE/DX = 0.0 ! ! D24 D(13,7,8,9) 122.6355 -DE/DX = 0.0 ! ! D25 D(13,7,8,14) -56.1624 -DE/DX = 0.0 ! ! D26 D(7,8,9,15) 2.3561 -DE/DX = 0.0 ! ! D27 D(7,8,9,16) -178.6773 -DE/DX = 0.0 ! ! D28 D(14,8,9,15) -178.898 -DE/DX = 0.0 ! ! D29 D(14,8,9,16) 0.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.953673 -2.136392 -0.781948 2 6 0 -5.223404 -1.365312 -0.005000 3 1 0 -6.187170 -1.848442 -1.789462 4 1 0 -6.361020 -3.070414 -0.449223 5 1 0 -4.858679 -0.429877 -0.395048 6 6 0 -4.791616 -1.649349 1.418924 7 6 0 -5.227117 -3.002441 2.009229 8 6 0 -6.678488 -3.119316 2.427010 9 6 0 -7.613573 -2.200408 2.314183 10 1 0 -3.705052 -1.606689 1.442751 11 1 0 -5.137498 -0.846207 2.063741 12 1 0 -4.993592 -3.795609 1.304382 13 1 0 -4.619606 -3.195478 2.890522 14 1 0 -6.929874 -4.064812 2.877612 15 1 0 -7.433029 -1.246254 1.860281 16 1 0 -8.613096 -2.378907 2.662913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315867 0.000000 3 H 1.073555 2.084842 0.000000 4 H 1.071930 2.097350 1.821999 0.000000 5 H 2.064194 1.077126 2.391988 3.038486 0.000000 6 C 2.536025 1.514819 3.504418 2.823548 2.186802 7 C 3.011410 2.595636 4.084540 2.708199 3.540392 8 C 3.433498 3.332938 4.431157 2.894113 4.302185 9 C 3.513601 3.433498 4.358717 3.156297 4.250194 10 H 3.207205 2.111785 4.082469 3.574384 2.468450 11 H 3.229344 2.134605 4.117458 3.571987 2.509325 12 H 2.833289 2.770134 3.845512 2.338995 3.772853 13 H 4.048262 3.478236 5.116054 3.768562 4.301241 14 H 4.250194 4.302185 5.219721 3.518558 5.311582 15 H 3.156297 2.894113 3.903257 3.132183 3.518558 16 H 4.358717 4.431157 5.098054 3.903257 5.219721 6 7 8 9 10 6 C 0.000000 7 C 1.539149 0.000000 8 C 2.595636 1.514819 0.000000 9 C 3.011410 2.536025 1.315867 0.000000 10 H 1.087662 2.141425 3.478236 4.048262 0.000000 11 H 1.086490 2.158784 2.770134 2.833289 1.736624 12 H 2.158784 1.086490 2.134605 3.229344 2.543787 13 H 2.141425 1.087662 2.111785 3.207205 2.335958 14 H 3.540392 2.186802 1.077126 2.064194 4.301241 15 H 2.708199 2.823548 2.097350 1.071930 3.768562 16 H 4.084540 3.504418 2.084842 1.073555 5.116054 11 12 13 14 15 11 H 0.000000 12 H 3.048985 0.000000 13 H 2.543787 1.736624 0.000000 14 H 3.772853 2.509325 2.468450 0.000000 15 H 2.338995 3.571987 3.574384 3.038486 0.000000 16 H 3.845511 4.117458 4.082469 2.391988 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660647 -0.995856 -0.573236 2 6 0 -1.631426 -0.048893 0.339953 3 1 0 -2.472227 -1.696983 -0.620994 4 1 0 -0.879461 -1.124823 -1.295836 5 1 0 -2.439982 0.015553 1.048672 6 6 0 -0.573968 1.021918 0.512645 7 6 0 0.573968 1.021918 -0.512645 8 6 0 1.631426 -0.048893 -0.339953 9 6 0 1.660647 -0.995856 0.573236 10 1 0 -1.075714 1.985213 0.454988 11 1 0 -0.161789 0.958030 1.515883 12 1 0 0.161789 0.958030 -1.515883 13 1 0 1.075714 1.985213 -0.454988 14 1 0 2.439982 0.015553 -1.048672 15 1 0 0.879461 -1.124823 1.295836 16 1 0 2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660778 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202859 0.548284 0.397001 0.396640 -0.044973 -0.069816 2 C 0.548284 5.255862 -0.052350 -0.049626 0.403811 0.268280 3 H 0.397001 -0.052350 0.468710 -0.021470 -0.002727 0.002537 4 H 0.396640 -0.049626 -0.021470 0.455065 0.002265 -0.002900 5 H -0.044973 0.403811 -0.002727 0.002265 0.465880 -0.042417 6 C -0.069816 0.268280 0.002537 -0.002900 -0.042417 5.429769 7 C -0.003172 -0.072174 0.000014 -0.001321 0.002274 0.257304 8 C -0.001534 0.003953 0.000007 0.001306 -0.000068 -0.072174 9 C -0.002597 -0.001534 0.000034 0.001269 0.000024 -0.003172 10 H 0.001054 -0.050645 -0.000058 0.000025 -0.000821 0.390280 11 H 0.000876 -0.048593 -0.000053 0.000042 -0.000361 0.382916 12 H 0.002151 -0.002282 -0.000044 0.000036 0.000023 -0.042191 13 H -0.000034 0.003276 0.000000 0.000093 -0.000028 -0.041988 14 H 0.000024 -0.000068 0.000000 0.000027 0.000000 0.002274 15 H 0.001269 0.001306 0.000010 0.000022 0.000027 -0.001321 16 H 0.000034 0.000007 0.000000 0.000010 0.000000 0.000014 7 8 9 10 11 12 1 C -0.003172 -0.001534 -0.002597 0.001054 0.000876 0.002151 2 C -0.072174 0.003953 -0.001534 -0.050645 -0.048593 -0.002282 3 H 0.000014 0.000007 0.000034 -0.000058 -0.000053 -0.000044 4 H -0.001321 0.001306 0.001269 0.000025 0.000042 0.000036 5 H 0.002274 -0.000068 0.000024 -0.000821 -0.000361 0.000023 6 C 0.257304 -0.072174 -0.003172 0.390280 0.382916 -0.042191 7 C 5.429769 0.268280 -0.069816 -0.041988 -0.042191 0.382916 8 C 0.268280 5.255862 0.548284 0.003276 -0.002282 -0.048593 9 C -0.069816 0.548284 5.202859 -0.000034 0.002151 0.000876 10 H -0.041988 0.003276 -0.000034 0.506690 -0.028477 -0.001064 11 H -0.042191 -0.002282 0.002151 -0.028477 0.509656 0.003381 12 H 0.382916 -0.048593 0.000876 -0.001064 0.003381 0.509656 13 H 0.390280 -0.050645 0.001054 -0.003295 -0.001064 -0.028477 14 H -0.042417 0.403811 -0.044973 -0.000028 0.000023 -0.000361 15 H -0.002900 -0.049626 0.396640 0.000093 0.000036 0.000042 16 H 0.002537 -0.052350 0.397001 0.000000 -0.000044 -0.000053 13 14 15 16 1 C -0.000034 0.000024 0.001269 0.000034 2 C 0.003276 -0.000068 0.001306 0.000007 3 H 0.000000 0.000000 0.000010 0.000000 4 H 0.000093 0.000027 0.000022 0.000010 5 H -0.000028 0.000000 0.000027 0.000000 6 C -0.041988 0.002274 -0.001321 0.000014 7 C 0.390280 -0.042417 -0.002900 0.002537 8 C -0.050645 0.403811 -0.049626 -0.052350 9 C 0.001054 -0.044973 0.396640 0.397001 10 H -0.003295 -0.000028 0.000093 0.000000 11 H -0.001064 0.000023 0.000036 -0.000044 12 H -0.028477 -0.000361 0.000042 -0.000053 13 H 0.506690 -0.000821 0.000025 -0.000058 14 H -0.000821 0.465880 0.002265 -0.002727 15 H 0.000025 0.002265 0.455065 -0.021470 16 H -0.000058 -0.002727 -0.021470 0.468710 Mulliken charges: 1 1 C -0.428067 2 C -0.207508 3 H 0.208387 4 H 0.218517 5 H 0.217092 6 C -0.457396 7 C -0.457396 8 C -0.207508 9 C -0.428067 10 H 0.224993 11 H 0.223983 12 H 0.223983 13 H 0.224993 14 H 0.217092 15 H 0.218517 16 H 0.208387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001163 2 C 0.009583 6 C -0.008420 7 C -0.008420 8 C 0.009583 9 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6965 YY= -38.4502 ZZ= -38.4964 XY= 0.0000 XZ= -2.1547 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1488 YY= 0.0975 ZZ= 0.0513 XY= 0.0000 XZ= -2.1547 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3652 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0041 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5500 YYZ= 0.0000 XYZ= -3.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6348 YYYY= -243.1680 ZZZZ= -130.6031 XXXY= 0.0000 XXXZ= -19.6714 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0524 ZZZY= 0.0000 XXYY= -117.4352 XXZZ= -111.0328 YYZZ= -63.4222 XXYZ= 0.0000 YYXZ= 4.3252 ZZXY= 0.0000 N-N= 2.237730931461D+02 E-N=-9.858041607491D+02 KE= 2.312702644072D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|MYH11|05-Nov-2014| 0||# opt hf/3-21g geom=connectivity||gauche1||0,1|C,-5.9536727593,-2.1 363922685,-0.7819479808|C,-5.2234035591,-1.365311765,-0.0050001949|H,- 6.1871699332,-1.8484419934,-1.7894621454|H,-6.3610198971,-3.0704138427 ,-0.4492229351|H,-4.8586793919,-0.4298767055,-0.3950475681|C,-4.791616 3221,-1.6493491647,1.4189235668|C,-5.2271173685,-3.0024407011,2.009229 163|C,-6.6784877364,-3.1193164205,2.4270095579|C,-7.6135725028,-2.2004 079255,2.3141832917|H,-3.7050520389,-1.6066892095,1.442750796|H,-5.137 4976369,-0.8462071534,2.0637409034|H,-4.9935919185,-3.7956092534,1.304 3817454|H,-4.6196061403,-3.1954781471,2.890521512|H,-6.9298741563,-4.0 648120605,2.8776116936|H,-7.4330288372,-1.2462537447,1.8602805118|H,-8 .6130958115,-2.3789069945,2.6629128727||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Dipole=0.1576454, -0.0139936,0.0842276|Quadrupole=-0.1128647,1.048196,-0.9353313,0.61981 35,0.4498695,-0.9979728|PG=C01 [X(C6H10)]||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 18:56:32 2014.