Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3504. 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 06-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts. chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3587 3.25321 5.02732 H 0.39364 2.18386 5.04089 C -0.87701 3.9136 4.99872 H -0.91195 4.98294 4.98514 H -1.78557 3.34848 4.99048 C 1.54865 3.99335 5.03812 H 1.51371 5.0627 5.02453 H 2.49215 3.48913 5.05995 C 0.31917 5.73803 2.97718 H 0.28936 6.79629 2.82192 C 1.55184 5.07711 3.0646 H 1.58165 4.01885 3.21986 H 2.46319 5.63074 2.9761 C -0.87444 5.01293 3.09308 H -0.84463 3.95468 3.24834 H -1.81561 5.51756 3.02633 Add virtual bond connecting atoms H12 and C6 Dist= 3.44D+00. Add virtual bond connecting atoms C14 and H4 Dist= 3.58D+00. Add virtual bond connecting atoms H15 and C3 Dist= 3.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,15) 1.7512 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.8927 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.8187 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 90.8675 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 87.9642 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 91.1682 calculate D2E/DX2 analytically ! ! A10 A(3,4,14) 91.5974 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(1,6,12) 90.8655 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(7,6,12) 88.5039 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 90.6305 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 120.0 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.0 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 120.0 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A23 A(6,12,11) 99.1151 calculate D2E/DX2 analytically ! ! A24 A(4,14,9) 96.1862 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 80.7833 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 93.0042 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 120.0 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 120.0 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! A30 A(3,15,14) 99.655 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0002 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -91.8499 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) 88.1498 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,12) 91.2278 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,12) -88.772 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,14) 89.765 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,14) -90.2352 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,14) -0.0614 calculate D2E/DX2 analytically ! ! D16 D(1,3,15,14) -119.8789 calculate D2E/DX2 analytically ! ! D17 D(4,3,15,14) 0.1101 calculate D2E/DX2 analytically ! ! D18 D(5,3,15,14) 120.09 calculate D2E/DX2 analytically ! ! D19 D(3,4,14,9) -119.365 calculate D2E/DX2 analytically ! ! D20 D(3,4,14,15) 0.1017 calculate D2E/DX2 analytically ! ! D21 D(3,4,14,16) 120.0172 calculate D2E/DX2 analytically ! ! D22 D(1,6,12,11) 120.104 calculate D2E/DX2 analytically ! ! D23 D(7,6,12,11) 0.1151 calculate D2E/DX2 analytically ! ! D24 D(8,6,12,11) -119.8792 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,13) 179.9998 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,4) -97.0913 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,4) 82.9088 calculate D2E/DX2 analytically ! ! D33 D(11,9,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(11,9,14,16) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,11,12,6) -88.2451 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,6) 91.7551 calculate D2E/DX2 analytically ! ! D37 D(4,14,15,3) -0.063 calculate D2E/DX2 analytically ! ! D38 D(9,14,15,3) 91.7922 calculate D2E/DX2 analytically ! ! D39 D(16,14,15,3) -88.2078 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358698 3.253205 5.027315 2 1 0 0.393636 2.183862 5.040895 3 6 0 -0.877014 3.913599 4.998723 4 1 0 -0.911953 4.982942 4.985143 5 1 0 -1.785570 3.348480 4.990476 6 6 0 1.548651 3.993352 5.038117 7 1 0 1.513713 5.062695 5.024535 8 1 0 2.492145 3.489127 5.059947 9 6 0 0.319173 5.738030 2.977176 10 1 0 0.289359 6.796287 2.821922 11 6 0 1.551837 5.077108 3.064604 12 1 0 1.581650 4.018851 3.219855 13 1 0 2.463189 5.630736 2.976102 14 6 0 -0.874444 5.012932 3.093084 15 1 0 -0.844630 3.954675 3.248337 16 1 0 -1.815610 5.517560 3.026329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 3.089097 1.070000 0.000000 5 H 2.146700 2.471400 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 2.652671 3.396345 7 H 2.146700 3.089097 2.652671 2.427296 3.718193 8 H 2.146700 2.471400 3.396345 3.718193 4.280590 9 C 3.221643 4.110546 2.974234 2.473410 3.767395 10 H 4.173966 5.119490 3.795890 3.067718 4.571140 11 C 2.932991 3.690261 3.315703 3.125315 4.223200 12 H 2.312733 2.845127 3.036524 3.203711 3.862987 13 H 3.780081 4.519663 4.265737 3.980887 5.226695 14 C 2.891112 3.661370 2.200000 1.892668 2.683402 15 H 2.259385 2.807551 1.751167 2.019494 2.070721 16 H 3.722750 4.478034 2.709980 2.222468 2.926377 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.966985 2.464687 3.757301 0.000000 10 H 3.788639 3.058739 4.560518 1.070000 0.000000 11 C 2.251509 1.960355 2.717951 1.401400 2.146700 12 H 1.818740 2.085927 2.120270 2.146700 3.089097 13 H 2.787348 2.328143 2.988266 2.146700 2.471400 14 C 3.270181 3.071851 4.186222 1.401400 2.146700 15 H 2.988746 3.153469 3.825275 2.146700 3.089097 16 H 4.205800 3.909491 5.177538 2.146700 2.471400 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.427296 2.652671 3.396345 0.000000 15 H 2.652671 2.427296 3.718193 1.070000 0.000000 16 H 3.396345 3.718193 4.280590 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577480 -0.055600 -0.210774 2 1 0 -2.327204 -0.093196 -0.973271 3 6 0 -1.129960 1.181770 0.271474 4 1 0 -0.380236 1.219366 1.033970 5 1 0 -1.537994 2.088933 -0.122813 6 6 0 -1.043070 -1.243730 0.305632 7 1 0 -0.293345 -1.206134 1.068127 8 1 0 -1.384761 -2.188489 -0.062575 9 6 0 1.620554 0.055341 0.162394 10 1 0 2.464835 0.092370 0.818686 11 6 0 1.130187 -1.180884 -0.279431 12 1 0 0.285907 -1.217912 -0.935725 13 1 0 1.600061 -2.087741 0.039518 14 6 0 1.005153 1.243070 -0.255343 15 1 0 0.160873 1.206042 -0.911635 16 1 0 1.379561 2.186956 0.081999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8072557 3.4118756 2.1681233 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 227.0383004073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724194. 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) = -231.497499890 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700406. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-02 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-03 2.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-05 2.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.54D-07 1.41D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-09 1.15D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-11 9.55D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-13 5.18D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17995 -11.17696 -11.16972 -11.16956 -11.16822 Alpha occ. eigenvalues -- -11.16738 -1.10439 -1.04133 -0.96797 -0.87291 Alpha occ. eigenvalues -- -0.79602 -0.73558 -0.67047 -0.64863 -0.60711 Alpha occ. eigenvalues -- -0.60127 -0.54617 -0.54300 -0.52531 -0.52112 Alpha occ. eigenvalues -- -0.42669 -0.33010 -0.23967 Alpha virt. eigenvalues -- 0.10139 0.16445 0.28006 0.28435 0.31103 Alpha virt. eigenvalues -- 0.32096 0.32674 0.34687 0.35915 0.37824 Alpha virt. eigenvalues -- 0.38747 0.39902 0.39949 0.50973 0.54142 Alpha virt. eigenvalues -- 0.54615 0.59626 0.83829 0.90051 0.93071 Alpha virt. eigenvalues -- 0.94327 0.98734 1.02940 1.04786 1.05471 Alpha virt. eigenvalues -- 1.05664 1.07388 1.14945 1.15871 1.18759 Alpha virt. eigenvalues -- 1.19494 1.24559 1.29919 1.34039 1.34263 Alpha virt. eigenvalues -- 1.34470 1.36264 1.40485 1.41435 1.43174 Alpha virt. eigenvalues -- 1.47416 1.60578 1.63017 1.67947 1.68995 Alpha virt. eigenvalues -- 1.78251 1.88618 1.91641 2.12704 2.18003 Alpha virt. eigenvalues -- 2.22011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325679 0.407013 0.413292 -0.045971 -0.047005 0.426983 2 H 0.407013 0.430499 -0.034564 0.001391 -0.000926 -0.033509 3 C 0.413292 -0.034564 5.510638 0.400655 0.389729 -0.111032 4 H -0.045971 0.001391 0.400655 0.414716 -0.014935 0.001895 5 H -0.047005 -0.000926 0.389729 -0.014935 0.444048 0.002631 6 C 0.426983 -0.033509 -0.111032 0.001895 0.002631 5.470329 7 H -0.047614 0.001396 0.001684 0.001162 0.000008 0.402102 8 H -0.047565 -0.001004 0.002671 0.000006 -0.000043 0.390453 9 C 0.000429 -0.000078 -0.023606 -0.010537 0.000745 -0.022035 10 H -0.000130 0.000000 -0.000070 -0.000032 -0.000003 -0.000044 11 C -0.030112 0.000020 -0.007653 0.000239 0.000025 0.000351 12 H -0.018931 0.000014 0.000193 0.000131 -0.000007 -0.029980 13 H 0.000692 -0.000002 0.000042 -0.000003 0.000000 -0.001600 14 C -0.036237 0.000034 0.002324 -0.025856 -0.005373 -0.009001 15 H -0.022593 -0.000008 -0.036192 -0.011525 -0.001756 0.000297 16 H 0.000919 -0.000003 -0.003418 -0.000700 -0.000027 0.000055 7 8 9 10 11 12 1 C -0.047614 -0.047565 0.000429 -0.000130 -0.030112 -0.018931 2 H 0.001396 -0.001004 -0.000078 0.000000 0.000020 0.000014 3 C 0.001684 0.002671 -0.023606 -0.000070 -0.007653 0.000193 4 H 0.001162 0.000006 -0.010537 -0.000032 0.000239 0.000131 5 H 0.000008 -0.000043 0.000745 -0.000003 0.000025 -0.000007 6 C 0.402102 0.390453 -0.022035 -0.000044 0.000351 -0.029980 7 H 0.416496 -0.015615 -0.010329 -0.000007 -0.021477 -0.008586 8 H -0.015615 0.447528 0.000669 -0.000003 -0.004269 -0.001524 9 C -0.010329 0.000669 5.279533 0.406499 0.426157 -0.048992 10 H -0.000007 -0.000003 0.406499 0.434418 -0.033905 0.001434 11 C -0.021477 -0.004269 0.426157 -0.033905 5.453746 0.406829 12 H -0.008586 -0.001524 -0.048992 0.001434 0.406829 0.427561 13 H -0.000286 -0.000026 -0.047381 -0.001189 0.390529 -0.016994 14 C 0.000279 0.000042 0.415097 -0.034696 -0.106749 0.001772 15 H 0.000165 -0.000009 -0.047829 0.001443 0.001857 0.001197 16 H -0.000004 0.000000 -0.046715 -0.001125 0.002602 0.000006 13 14 15 16 1 C 0.000692 -0.036237 -0.022593 0.000919 2 H -0.000002 0.000034 -0.000008 -0.000003 3 C 0.000042 0.002324 -0.036192 -0.003418 4 H -0.000003 -0.025856 -0.011525 -0.000700 5 H 0.000000 -0.005373 -0.001756 -0.000027 6 C -0.001600 -0.009001 0.000297 0.000055 7 H -0.000286 0.000279 0.000165 -0.000004 8 H -0.000026 0.000042 -0.000009 0.000000 9 C -0.047381 0.415097 -0.047829 -0.046715 10 H -0.001189 -0.034696 0.001443 -0.001125 11 C 0.390529 -0.106749 0.001857 0.002602 12 H -0.016994 0.001772 0.001197 0.000006 13 H 0.454267 0.002643 0.000005 -0.000043 14 C 0.002643 5.490536 0.406315 0.390413 15 H 0.000005 0.406315 0.428511 -0.016558 16 H -0.000043 0.390413 -0.016558 0.452420 Mulliken charges: 1 1 C -0.278849 2 H 0.229727 3 C -0.504693 4 H 0.289365 5 H 0.232890 6 C -0.487894 7 H 0.280627 8 H 0.228691 9 C -0.271626 10 H 0.227411 11 C -0.478189 12 H 0.285877 13 H 0.219345 14 C -0.491542 15 H 0.296681 16 H 0.222180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049122 3 C 0.017561 6 C 0.021424 9 C -0.044215 11 C 0.027033 14 C 0.027318 APT charges: 1 1 C -0.572748 2 H 0.575976 3 C -0.870361 4 H 0.291678 5 H 0.572424 6 C -0.869238 7 H 0.289957 8 H 0.567619 9 C -0.574783 10 H 0.593718 11 C -0.863127 12 H 0.276758 13 H 0.581157 14 C -0.854981 15 H 0.282370 16 H 0.573582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003228 3 C -0.006260 6 C -0.011662 9 C 0.018935 11 C -0.005212 14 C 0.000971 Electronic spatial extent (au): = 611.8637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1365 Y= 0.0393 Z= 0.1499 Tot= 0.2065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9629 YY= -35.4071 ZZ= -41.6780 XY= -0.3066 XZ= 6.2850 YZ= 0.2772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2802 YY= 4.2756 ZZ= -1.9953 XY= -0.3066 XZ= 6.2850 YZ= 0.2772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8153 YYY= -0.0064 ZZZ= 0.7233 XYY= -0.6926 XXY= -0.0488 XXZ= -0.3131 XZZ= -1.1025 YZZ= -0.0788 YYZ= 0.1169 XYZ= 0.2545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.0738 YYYY= -303.2781 ZZZZ= -79.5670 XXXY= -1.5917 XXXZ= 33.2568 YYYX= -0.7923 YYYZ= 1.2351 ZZZX= 11.1719 ZZZY= 0.4799 XXYY= -121.3668 XXZZ= -91.7365 YYZZ= -72.5644 XXYZ= 0.3930 YYXZ= 10.2700 ZZXY= -0.0529 N-N= 2.270383004073D+02 E-N=-9.918815460450D+02 KE= 2.312289742295D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.637 -0.548 80.935 1.768 0.206 35.307 Calling FoFJK, ICntrl= 100147 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 0.004224894 0.034529638 0.026749624 2 1 0.000026615 -0.002345618 -0.002693556 3 6 0.024018399 -0.006893162 0.018056606 4 1 -0.005806852 -0.004372650 0.038510473 5 1 -0.003797098 0.003245543 -0.000652120 6 6 -0.026213757 -0.011241140 0.013792148 7 1 0.005234806 -0.005011643 0.033896900 8 1 0.003461729 0.003209016 0.000245249 9 6 0.004963857 -0.038835483 -0.005976695 10 1 -0.000126473 0.002908121 0.003090746 11 6 -0.023132647 0.010489016 -0.016714404 12 1 0.006500634 0.004999508 -0.043323242 13 1 0.004012317 -0.002427888 0.003549720 14 6 0.017863934 0.010858360 -0.021656091 15 1 -0.007408410 0.003979760 -0.049461013 16 1 -0.003821948 -0.003091378 0.002585655 ------------------------------------------------------------------- Cartesian Forces: Max 0.049461013 RMS 0.017453262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054270177 RMS 0.010688324 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06907 0.00511 0.00745 0.01374 0.01629 Eigenvalues --- 0.01639 0.01981 0.02050 0.02571 0.02786 Eigenvalues --- 0.03094 0.03393 0.03742 0.03800 0.04504 Eigenvalues --- 0.05835 0.06158 0.07872 0.08697 0.08868 Eigenvalues --- 0.09707 0.11366 0.12199 0.14007 0.14544 Eigenvalues --- 0.16229 0.17876 0.20453 0.29633 0.33164 Eigenvalues --- 0.36610 0.39789 0.40070 0.40520 0.40777 Eigenvalues --- 0.40835 0.40885 0.40930 0.40973 0.43526 Eigenvalues --- 0.44469 0.51735 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 -0.35958 0.30693 -0.21631 0.20333 0.19871 D9 A25 D12 R3 R13 1 -0.18769 -0.18583 -0.18218 0.17784 -0.17279 RFO step: Lambda0=5.239945365D-05 Lambda=-6.27409702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03343286 RMS(Int)= 0.00072566 Iteration 2 RMS(Cart)= 0.00070108 RMS(Int)= 0.00019701 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00231 0.00000 0.00383 0.00383 2.02583 R2 2.64826 -0.01676 0.00000 -0.01051 -0.01052 2.63774 R3 2.64826 -0.02254 0.00000 -0.02788 -0.02799 2.62027 R4 2.02201 -0.00593 0.00000 -0.01380 -0.01400 2.00800 R5 2.02201 0.00152 0.00000 0.00088 0.00088 2.02289 R6 3.30923 0.03699 0.00000 0.14787 0.14794 3.45717 R7 3.57662 0.03637 0.00000 0.11951 0.11951 3.69614 R8 2.02201 -0.00561 0.00000 -0.00376 -0.00376 2.01825 R9 2.02201 0.00155 0.00000 0.00145 0.00145 2.02346 R10 3.43692 0.05427 0.00000 0.16330 0.16323 3.60015 R11 2.02201 0.00243 0.00000 0.00382 0.00382 2.02582 R12 2.64826 -0.02099 0.00000 -0.02666 -0.02665 2.62161 R13 2.64826 -0.01736 0.00000 -0.00968 -0.00956 2.63870 R14 2.02201 -0.00744 0.00000 -0.01506 -0.01517 2.00684 R15 2.02201 0.00187 0.00000 0.00171 0.00171 2.02371 R16 2.02201 -0.01091 0.00000 -0.01556 -0.01525 2.00675 R17 2.02201 0.00174 0.00000 0.00087 0.00087 2.02288 A1 2.09440 -0.00314 0.00000 -0.00927 -0.00926 2.08514 A2 2.09440 -0.00295 0.00000 -0.00517 -0.00516 2.08924 A3 2.09440 0.00609 0.00000 0.01444 0.01427 2.10867 A4 2.09440 -0.00186 0.00000 -0.00153 -0.00194 2.09246 A5 2.09440 0.00523 0.00000 0.01144 0.01120 2.10560 A6 1.58594 0.00413 0.00000 0.00181 0.00210 1.58804 A7 2.09440 -0.00337 0.00000 -0.00990 -0.00993 2.08446 A8 1.53526 0.00303 0.00000 0.05552 0.05530 1.59057 A9 1.59118 -0.00564 0.00000 -0.02359 -0.02336 1.56782 A10 1.59868 -0.00412 0.00000 -0.05025 -0.05061 1.54807 A11 2.09440 0.00093 0.00000 0.00172 0.00110 2.09550 A12 2.09440 0.00416 0.00000 0.01163 0.01129 2.10568 A13 1.58590 -0.00463 0.00000 -0.01138 -0.01141 1.57449 A14 2.09440 -0.00509 0.00000 -0.01335 -0.01396 2.08044 A15 1.54468 0.02110 0.00000 0.07149 0.07157 1.61626 A16 1.58180 0.00093 0.00000 -0.00784 -0.00780 1.57400 A17 2.09440 -0.00412 0.00000 -0.00695 -0.00706 2.08734 A18 2.09440 -0.00430 0.00000 -0.00986 -0.00997 2.08443 A19 2.09440 0.00842 0.00000 0.01681 0.01694 2.11133 A20 2.09440 -0.00356 0.00000 0.00162 0.00153 2.09593 A21 2.09440 0.00640 0.00000 0.00938 0.00942 2.10381 A22 2.09440 -0.00285 0.00000 -0.01100 -0.01096 2.08344 A23 1.72988 0.00778 0.00000 -0.04101 -0.04099 1.68889 A24 1.67877 0.00308 0.00000 -0.01510 -0.01495 1.66381 A25 1.40993 0.00367 0.00000 0.06409 0.06432 1.47425 A26 1.62323 -0.00329 0.00000 -0.02246 -0.02228 1.60095 A27 2.09440 -0.00301 0.00000 -0.00414 -0.00402 2.09037 A28 2.09440 0.00594 0.00000 0.01289 0.01254 2.10694 A29 2.09440 -0.00293 0.00000 -0.00874 -0.00898 2.08542 A30 1.73931 -0.00258 0.00000 -0.06939 -0.06910 1.67021 D1 -3.14159 0.00356 0.00000 -0.01942 -0.01947 3.12212 D2 0.00000 0.00549 0.00000 0.01992 0.02001 0.02001 D3 -1.60308 0.00944 0.00000 0.04574 0.04554 -1.55754 D4 0.00000 -0.00016 0.00000 -0.03796 -0.03794 -0.03795 D5 -3.14159 0.00177 0.00000 0.00137 0.00153 -3.14006 D6 1.53850 0.00572 0.00000 0.02720 0.02707 1.56557 D7 3.14159 0.01854 0.00000 0.04823 0.04819 -3.09340 D8 0.00000 -0.00166 0.00000 -0.01245 -0.01240 -0.01240 D9 1.59223 -0.00315 0.00000 -0.02775 -0.02792 1.56431 D10 0.00000 0.02226 0.00000 0.06677 0.06671 0.06671 D11 -3.14159 0.00206 0.00000 0.00610 0.00612 -3.13548 D12 -1.54936 0.00057 0.00000 -0.00921 -0.00940 -1.55876 D13 1.56670 0.00531 0.00000 0.02820 0.02831 1.59500 D14 -1.57490 0.00337 0.00000 -0.01114 -0.01069 -1.58559 D15 -0.00107 -0.00128 0.00000 -0.00601 -0.00598 -0.00705 D16 -2.09228 0.00432 0.00000 0.01260 0.01229 -2.08000 D17 0.00192 0.00232 0.00000 0.01084 0.01113 0.01305 D18 2.09597 -0.00088 0.00000 0.00179 0.00160 2.09756 D19 -2.08331 0.00546 0.00000 0.01024 0.01037 -2.07294 D20 0.00178 0.00214 0.00000 0.01004 0.01043 0.01221 D21 2.09469 -0.00043 0.00000 0.00260 0.00248 2.09717 D22 2.09621 -0.00430 0.00000 -0.01821 -0.01827 2.07794 D23 0.00201 -0.00538 0.00000 -0.02034 -0.02036 -0.01835 D24 -2.09229 -0.00021 0.00000 -0.00700 -0.00726 -2.09954 D25 -3.14159 -0.00703 0.00000 -0.00010 -0.00001 3.14159 D26 0.00000 0.00036 0.00000 -0.00381 -0.00385 -0.00385 D27 0.00000 -0.00372 0.00000 0.01420 0.01420 0.01420 D28 3.14159 0.00366 0.00000 0.01048 0.01035 -3.13124 D29 -1.69456 0.00208 0.00000 0.04247 0.04260 -1.65196 D30 3.14159 -0.00380 0.00000 -0.02284 -0.02296 3.11863 D31 0.00000 0.00114 0.00000 0.00956 0.00961 0.00961 D32 1.44703 -0.00122 0.00000 0.02817 0.02842 1.47545 D33 0.00000 -0.00710 0.00000 -0.03714 -0.03714 -0.03714 D34 -3.14159 -0.00216 0.00000 -0.00473 -0.00457 3.13703 D35 -1.54017 0.00582 0.00000 0.00081 0.00057 -1.53960 D36 1.60143 -0.00156 0.00000 0.00453 0.00436 1.60579 D37 -0.00110 -0.00131 0.00000 -0.00615 -0.00602 -0.00712 D38 1.60208 0.00480 0.00000 0.01357 0.01373 1.61580 D39 -1.53952 -0.00014 0.00000 -0.01884 -0.01844 -1.55796 Item Value Threshold Converged? Maximum Force 0.054270 0.000450 NO RMS Force 0.010688 0.000300 NO Maximum Displacement 0.170319 0.001800 NO RMS Displacement 0.033597 0.001200 NO Predicted change in Energy=-2.501343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363521 3.276413 5.034160 2 1 0 0.394487 2.204905 5.021968 3 6 0 -0.870453 3.928122 5.003690 4 1 0 -0.909558 4.989575 5.033450 5 1 0 -1.782784 3.368421 4.986812 6 6 0 1.547452 3.997778 5.057915 7 1 0 1.523272 5.064005 5.114664 8 1 0 2.492677 3.495007 5.075633 9 6 0 0.318978 5.714871 2.972541 10 1 0 0.287925 6.779862 2.853986 11 6 0 1.544590 5.067984 3.035873 12 1 0 1.584470 4.013267 3.153222 13 1 0 2.457391 5.623352 2.963796 14 6 0 -0.876530 5.001122 3.077850 15 1 0 -0.852648 3.943862 3.174391 16 1 0 -1.819958 5.504895 3.032609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072024 0.000000 3 C 1.395831 2.137729 0.000000 4 H 2.134398 3.074907 1.062590 0.000000 5 H 2.148798 2.468910 1.070467 1.841966 0.000000 6 C 1.386588 2.131904 2.419515 2.649747 3.389929 7 H 2.132367 3.075256 2.651879 2.435323 3.717709 8 H 2.140749 2.463664 3.391667 3.716277 4.278256 9 C 3.193483 4.065183 2.955129 2.506531 3.739054 10 H 4.127109 5.063767 3.754396 3.064173 4.524899 11 C 2.932201 3.669405 3.317231 3.165328 4.214985 12 H 2.360423 2.859798 3.075407 3.272401 3.887966 13 H 3.765478 4.491929 4.255528 4.002684 5.211180 14 C 2.887819 3.635094 2.204592 1.955913 2.670421 15 H 2.320193 2.827164 1.829454 2.133742 2.116874 16 H 3.706739 4.444237 2.696837 2.257818 2.895654 6 7 8 9 10 6 C 0.000000 7 H 1.068010 0.000000 8 H 1.070767 1.844728 0.000000 9 C 2.967548 2.542172 3.751767 0.000000 10 H 3.766126 3.095305 4.537281 1.072019 0.000000 11 C 2.287795 2.078904 2.744767 1.387298 2.131388 12 H 1.905116 2.225994 2.188401 2.128279 3.069954 13 H 2.802823 2.410742 2.998492 2.140388 2.460926 14 C 3.286799 3.148271 4.196555 1.396341 2.137752 15 H 3.051402 3.265636 3.873938 2.133056 3.073510 16 H 4.208648 3.963145 5.178070 2.150057 2.469943 11 12 13 14 15 11 C 0.000000 12 H 1.061974 0.000000 13 H 1.070904 1.841262 0.000000 14 C 2.422406 2.652934 3.393406 0.000000 15 H 2.651337 2.438198 3.717714 1.061928 0.000000 16 H 3.392798 3.718820 4.279542 1.070462 1.841905 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 -1.564359 -0.037215 -0.217145 2 1 0 -2.282840 -0.058311 -1.012492 3 6 0 -1.112192 1.191251 0.267376 4 1 0 -0.413517 1.220180 1.067447 5 1 0 -1.489426 2.108703 -0.134961 6 6 0 -1.079550 -1.227788 0.302586 7 1 0 -0.397285 -1.214428 1.124158 8 1 0 -1.424204 -2.168636 -0.074987 9 6 0 1.604350 0.031753 0.173828 10 1 0 2.414358 0.055928 0.875631 11 6 0 1.131253 -1.189133 -0.284661 12 1 0 0.329200 -1.222197 -0.979935 13 1 0 1.570833 -2.105020 0.054094 14 6 0 1.029874 1.230936 -0.252440 15 1 0 0.241197 1.214356 -0.963358 16 1 0 1.395425 2.170596 0.107144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7942839 3.4074726 2.1751928 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 227.0202687081 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= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000802 0.005355 0.007016 Ang= -1.02 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=4724178. 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) = -231.522625262 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0011 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 0.002555834 0.021435921 0.023525167 2 1 0.000112127 -0.001507805 -0.002956552 3 6 0.016926576 -0.001286732 0.008853343 4 1 -0.005681027 0.000598550 0.035409358 5 1 -0.002551859 0.002368034 0.000155416 6 6 -0.017761825 -0.003184124 0.009187999 7 1 0.004543313 -0.004317412 0.025930980 8 1 0.002325960 0.002283556 0.000260004 9 6 0.003232129 -0.024704288 -0.007988629 10 1 -0.000127002 0.001949869 0.002961586 11 6 -0.015585406 0.008115684 -0.006994055 12 1 0.006030915 -0.000513838 -0.036886349 13 1 0.002692984 -0.001948436 0.002121234 14 6 0.012828605 0.004367328 -0.010842692 15 1 -0.007032857 -0.001343660 -0.044063844 16 1 -0.002508466 -0.002312647 0.001327034 ------------------------------------------------------------------- Cartesian Forces: Max 0.044063844 RMS 0.013387803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041480575 RMS 0.008043530 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06910 0.00404 0.00743 0.01373 0.01628 Eigenvalues --- 0.01640 0.01981 0.02051 0.02572 0.02786 Eigenvalues --- 0.03083 0.03357 0.03721 0.03792 0.04498 Eigenvalues --- 0.05856 0.06137 0.07861 0.08689 0.08862 Eigenvalues --- 0.09706 0.11360 0.12198 0.13967 0.14540 Eigenvalues --- 0.16055 0.17864 0.20446 0.29601 0.33106 Eigenvalues --- 0.36600 0.39720 0.40069 0.40520 0.40777 Eigenvalues --- 0.40835 0.40885 0.40930 0.40972 0.43523 Eigenvalues --- 0.44466 0.51729 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 -0.35374 0.30281 -0.21549 0.20326 0.19770 A25 D9 D12 R3 R13 1 -0.18614 -0.18588 -0.18073 0.17863 -0.17393 RFO step: Lambda0=3.854050954D-06 Lambda=-5.12653344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.03419014 RMS(Int)= 0.00081940 Iteration 2 RMS(Cart)= 0.00091808 RMS(Int)= 0.00021484 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00021484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02583 0.00154 0.00000 0.00270 0.00270 2.02853 R2 2.63774 -0.00981 0.00000 -0.00740 -0.00746 2.63028 R3 2.62027 -0.01351 0.00000 -0.01388 -0.01397 2.60630 R4 2.00800 -0.00343 0.00000 -0.01012 -0.01037 1.99763 R5 2.02289 0.00093 0.00000 0.00050 0.00050 2.02339 R6 3.45717 0.03032 0.00000 0.14187 0.14192 3.59909 R7 3.69614 0.02844 0.00000 0.11036 0.11034 3.80647 R8 2.01825 -0.00304 0.00000 -0.00128 -0.00128 2.01697 R9 2.02346 0.00099 0.00000 0.00084 0.00084 2.02429 R10 3.60015 0.04148 0.00000 0.14707 0.14704 3.74719 R11 2.02582 0.00161 0.00000 0.00249 0.00249 2.02832 R12 2.62161 -0.01272 0.00000 -0.01373 -0.01367 2.60794 R13 2.63870 -0.01023 0.00000 -0.00685 -0.00675 2.63195 R14 2.00684 -0.00420 0.00000 -0.01203 -0.01206 1.99478 R15 2.02371 0.00114 0.00000 0.00098 0.00098 2.02470 R16 2.00675 -0.00653 0.00000 -0.01074 -0.01045 1.99630 R17 2.02288 0.00107 0.00000 0.00047 0.00047 2.02335 A1 2.08514 -0.00226 0.00000 -0.00602 -0.00597 2.07917 A2 2.08924 -0.00203 0.00000 -0.00395 -0.00390 2.08533 A3 2.10867 0.00424 0.00000 0.00967 0.00941 2.11808 A4 2.09246 -0.00122 0.00000 -0.00114 -0.00175 2.09071 A5 2.10560 0.00364 0.00000 0.00742 0.00714 2.11274 A6 1.58804 0.00257 0.00000 -0.00315 -0.00295 1.58509 A7 2.08446 -0.00254 0.00000 -0.00789 -0.00799 2.07648 A8 1.59057 0.00508 0.00000 0.06717 0.06696 1.65753 A9 1.56782 -0.00461 0.00000 -0.02233 -0.02209 1.54574 A10 1.54807 -0.00554 0.00000 -0.06214 -0.06262 1.48545 A11 2.09550 0.00050 0.00000 0.00083 0.00023 2.09573 A12 2.10568 0.00284 0.00000 0.00699 0.00659 2.11227 A13 1.57449 -0.00372 0.00000 -0.01448 -0.01434 1.56014 A14 2.08044 -0.00412 0.00000 -0.01093 -0.01146 2.06898 A15 1.61626 0.01699 0.00000 0.08010 0.08013 1.69639 A16 1.57400 0.00007 0.00000 -0.01296 -0.01301 1.56100 A17 2.08734 -0.00280 0.00000 -0.00514 -0.00524 2.08210 A18 2.08443 -0.00303 0.00000 -0.00578 -0.00588 2.07855 A19 2.11133 0.00580 0.00000 0.01071 0.01080 2.12213 A20 2.09593 -0.00203 0.00000 0.00538 0.00529 2.10121 A21 2.10381 0.00431 0.00000 0.00485 0.00479 2.10861 A22 2.08344 -0.00227 0.00000 -0.01030 -0.01034 2.07309 A23 1.68889 0.00167 0.00000 -0.06801 -0.06783 1.62106 A24 1.66381 0.00101 0.00000 -0.01956 -0.01955 1.64426 A25 1.47425 0.00614 0.00000 0.07755 0.07780 1.55205 A26 1.60095 -0.00323 0.00000 -0.02248 -0.02231 1.57864 A27 2.09037 -0.00187 0.00000 -0.00188 -0.00190 2.08847 A28 2.10694 0.00403 0.00000 0.00822 0.00782 2.11476 A29 2.08542 -0.00230 0.00000 -0.00749 -0.00779 2.07762 A30 1.67021 -0.00571 0.00000 -0.08274 -0.08238 1.58783 D1 3.12212 0.00088 0.00000 -0.02724 -0.02726 3.09486 D2 0.02001 0.00443 0.00000 0.02075 0.02083 0.04084 D3 -1.55754 0.00819 0.00000 0.04842 0.04823 -1.50931 D4 -0.03795 -0.00233 0.00000 -0.04640 -0.04634 -0.08429 D5 -3.14006 0.00122 0.00000 0.00159 0.00175 -3.13831 D6 1.56557 0.00498 0.00000 0.02926 0.02915 1.59472 D7 -3.09340 0.01374 0.00000 0.04526 0.04525 -3.04815 D8 -0.01240 -0.00166 0.00000 -0.01538 -0.01535 -0.02775 D9 1.56431 -0.00376 0.00000 -0.03897 -0.03911 1.52520 D10 0.06671 0.01696 0.00000 0.06448 0.06442 0.13112 D11 -3.13548 0.00156 0.00000 0.00384 0.00382 -3.13166 D12 -1.55876 -0.00054 0.00000 -0.01974 -0.01994 -1.57871 D13 1.59500 0.00476 0.00000 0.02872 0.02886 1.62387 D14 -1.58559 0.00140 0.00000 -0.01834 -0.01789 -1.60348 D15 -0.00705 -0.00109 0.00000 -0.00627 -0.00623 -0.01329 D16 -2.08000 0.00313 0.00000 0.01108 0.01088 -2.06912 D17 0.01305 0.00216 0.00000 0.01193 0.01219 0.02525 D18 2.09756 -0.00044 0.00000 0.00408 0.00394 2.10150 D19 -2.07294 0.00365 0.00000 0.00799 0.00828 -2.06465 D20 0.01221 0.00203 0.00000 0.01130 0.01166 0.02387 D21 2.09717 -0.00010 0.00000 0.00434 0.00427 2.10144 D22 2.07794 -0.00347 0.00000 -0.01391 -0.01397 2.06397 D23 -0.01835 -0.00429 0.00000 -0.01640 -0.01648 -0.03484 D24 -2.09954 -0.00066 0.00000 -0.00709 -0.00721 -2.10676 D25 3.14159 -0.00402 0.00000 0.01210 0.01225 -3.12934 D26 -0.00385 -0.00003 0.00000 -0.00914 -0.00923 -0.01308 D27 0.01420 -0.00129 0.00000 0.02877 0.02878 0.04298 D28 -3.13124 0.00271 0.00000 0.00752 0.00730 -3.12394 D29 -1.65196 0.00387 0.00000 0.05191 0.05203 -1.59993 D30 3.11863 -0.00367 0.00000 -0.02634 -0.02646 3.09217 D31 0.00961 0.00129 0.00000 0.01492 0.01499 0.02460 D32 1.47545 0.00114 0.00000 0.03527 0.03554 1.51099 D33 -0.03714 -0.00640 0.00000 -0.04297 -0.04295 -0.08009 D34 3.13703 -0.00144 0.00000 -0.00171 -0.00150 3.13553 D35 -1.53960 0.00330 0.00000 -0.01014 -0.01050 -1.55010 D36 1.60579 -0.00066 0.00000 0.01083 0.01051 1.61630 D37 -0.00712 -0.00110 0.00000 -0.00620 -0.00608 -0.01320 D38 1.61580 0.00367 0.00000 0.01538 0.01566 1.63147 D39 -1.55796 -0.00111 0.00000 -0.02507 -0.02461 -1.58256 Item Value Threshold Converged? Maximum Force 0.041481 0.000450 NO RMS Force 0.008044 0.000300 NO Maximum Displacement 0.142378 0.001800 NO RMS Displacement 0.034522 0.001200 NO Predicted change in Energy=-1.981436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366428 3.303666 5.033679 2 1 0 0.395986 2.231281 4.996068 3 6 0 -0.866484 3.948923 5.003496 4 1 0 -0.910099 5.002149 5.082726 5 1 0 -1.780811 3.392171 4.981074 6 6 0 1.547875 4.014500 5.066517 7 1 0 1.531088 5.074532 5.190007 8 1 0 2.494055 3.512466 5.080538 9 6 0 0.318064 5.688694 2.978129 10 1 0 0.288218 6.758893 2.901713 11 6 0 1.539934 5.048505 3.020204 12 1 0 1.589444 3.996012 3.084112 13 1 0 2.453556 5.605511 2.965563 14 6 0 -0.879027 4.982605 3.068761 15 1 0 -0.862187 3.926779 3.099075 16 1 0 -1.823207 5.486755 3.040898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 C 1.391883 2.131708 0.000000 4 H 2.125270 3.064487 1.057103 0.000000 5 H 2.149706 2.467050 1.070733 1.833167 0.000000 6 C 1.379196 2.124072 2.416072 2.649028 3.387439 7 H 2.125286 3.067597 2.655209 2.444615 3.720573 8 H 2.138361 2.459769 3.389639 3.715834 4.277714 9 C 3.148965 4.003980 2.920971 2.531612 3.700146 10 H 4.060787 4.989711 3.694152 3.046133 4.465360 11 C 2.911299 3.626212 3.306565 3.202937 4.197118 12 H 2.403314 2.862550 3.117344 3.354771 3.914295 13 H 3.732519 4.443195 4.233216 4.020025 5.185655 14 C 2.868954 3.593043 2.193594 2.014300 2.645683 15 H 2.374964 2.838362 1.904554 2.256898 2.161387 16 H 3.678526 4.398366 2.670588 2.288596 2.855410 6 7 8 9 10 6 C 0.000000 7 H 1.067333 0.000000 8 H 1.071210 1.838297 0.000000 9 C 2.945628 2.596349 3.727067 0.000000 10 H 3.715482 3.101304 4.489129 1.073339 0.000000 11 C 2.292733 2.169977 2.741302 1.380064 2.122795 12 H 1.982927 2.366729 2.244516 2.119626 3.059407 13 H 2.786679 2.465976 2.975835 2.137149 2.454192 14 C 3.289090 3.211977 4.193595 1.392768 2.132033 15 H 3.112382 3.378920 3.919465 2.124139 3.063210 16 H 4.199388 4.004983 5.166884 2.151687 2.468971 11 12 13 14 15 11 C 0.000000 12 H 1.055594 0.000000 13 H 1.071423 1.830637 0.000000 14 C 2.420346 2.658374 3.391869 0.000000 15 H 2.652296 2.452654 3.718887 1.056396 0.000000 16 H 3.391638 3.724295 4.279075 1.070709 1.833159 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 -1.543045 -0.021987 -0.224169 2 1 0 -2.229129 -0.032074 -1.049690 3 6 0 -1.089570 1.199653 0.265008 4 1 0 -0.447279 1.223533 1.104269 5 1 0 -1.442644 2.123890 -0.144374 6 6 0 -1.095413 -1.216144 0.300994 7 1 0 -0.481637 -1.219840 1.174187 8 1 0 -1.441160 -2.153421 -0.085607 9 6 0 1.578724 0.013808 0.187244 10 1 0 2.348420 0.025859 0.935228 11 6 0 1.119763 -1.197053 -0.289985 12 1 0 0.371168 -1.228897 -1.033538 13 1 0 1.530499 -2.119483 0.068298 14 6 0 1.042155 1.221747 -0.251823 15 1 0 0.316437 1.223106 -1.019484 16 1 0 1.399636 2.157186 0.127095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7665475 3.4501673 2.2004257 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 227.3684077203 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000618 0.004842 0.005609 Ang= -0.85 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=4724210. 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) = -231.542626401 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0010 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 0.001916369 0.012988476 0.021166382 2 1 0.000218885 -0.000910419 -0.003335593 3 6 0.012429419 0.002686426 0.001592961 4 1 -0.005627144 0.004103233 0.033371152 5 1 -0.001772120 0.001643924 0.000878043 6 6 -0.012920413 0.002429746 0.006066444 7 1 0.004001203 -0.003871693 0.020762182 8 1 0.001622857 0.001568652 0.000248445 9 6 0.002413565 -0.015860388 -0.009880461 10 1 -0.000063616 0.001288800 0.002944937 11 6 -0.011005888 0.007444235 0.000313928 12 1 0.005306510 -0.005155487 -0.032866801 13 1 0.001881515 -0.001534845 0.000976018 14 6 0.009927898 -0.000459178 -0.002023722 15 1 -0.006617576 -0.004712751 -0.040421338 16 1 -0.001711464 -0.001648730 0.000207423 ------------------------------------------------------------------- Cartesian Forces: Max 0.040421338 RMS 0.011304954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032809968 RMS 0.006486300 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06934 0.00182 0.00741 0.01371 0.01624 Eigenvalues --- 0.01642 0.01981 0.02051 0.02569 0.02783 Eigenvalues --- 0.03076 0.03306 0.03691 0.03783 0.04484 Eigenvalues --- 0.05865 0.06105 0.07838 0.08660 0.08848 Eigenvalues --- 0.09688 0.11336 0.12192 0.13925 0.14531 Eigenvalues --- 0.15933 0.17838 0.20427 0.29592 0.32933 Eigenvalues --- 0.36561 0.39549 0.40066 0.40519 0.40777 Eigenvalues --- 0.40834 0.40884 0.40929 0.40971 0.43511 Eigenvalues --- 0.44454 0.51726 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 -0.34049 0.29349 -0.21985 0.20819 0.20263 A25 D9 R3 D12 R2 1 -0.19214 -0.18110 0.17900 -0.17747 -0.17577 RFO step: Lambda0=5.041266599D-05 Lambda=-4.65942113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03696205 RMS(Int)= 0.00094577 Iteration 2 RMS(Cart)= 0.00115967 RMS(Int)= 0.00022545 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00103 0.00000 0.00185 0.00185 2.03038 R2 2.63028 -0.00550 0.00000 -0.00727 -0.00739 2.62289 R3 2.60630 -0.00839 0.00000 -0.00320 -0.00327 2.60304 R4 1.99763 -0.00127 0.00000 -0.00500 -0.00526 1.99238 R5 2.02339 0.00064 0.00000 0.00047 0.00047 2.02386 R6 3.59909 0.02533 0.00000 0.13390 0.13385 3.73294 R7 3.80647 0.02286 0.00000 0.10218 0.10216 3.90863 R8 2.01697 -0.00151 0.00000 0.00042 0.00042 2.01739 R9 2.02429 0.00070 0.00000 0.00060 0.00060 2.02490 R10 3.74719 0.03281 0.00000 0.13376 0.13382 3.88101 R11 2.02832 0.00108 0.00000 0.00160 0.00160 2.02992 R12 2.60794 -0.00816 0.00000 -0.00397 -0.00385 2.60409 R13 2.63195 -0.00588 0.00000 -0.00714 -0.00708 2.62487 R14 1.99478 -0.00130 0.00000 -0.00764 -0.00759 1.98720 R15 2.02470 0.00076 0.00000 0.00058 0.00058 2.02528 R16 1.99630 -0.00344 0.00000 -0.00559 -0.00536 1.99094 R17 2.02335 0.00073 0.00000 0.00047 0.00047 2.02382 A1 2.07917 -0.00152 0.00000 -0.00241 -0.00230 2.07686 A2 2.08533 -0.00143 0.00000 -0.00320 -0.00310 2.08224 A3 2.11808 0.00286 0.00000 0.00497 0.00460 2.12268 A4 2.09071 -0.00089 0.00000 -0.00284 -0.00354 2.08717 A5 2.11274 0.00252 0.00000 0.00569 0.00544 2.11818 A6 1.58509 0.00140 0.00000 -0.00683 -0.00675 1.57834 A7 2.07648 -0.00198 0.00000 -0.00664 -0.00677 2.06970 A8 1.65753 0.00663 0.00000 0.07115 0.07102 1.72855 A9 1.54574 -0.00387 0.00000 -0.01956 -0.01932 1.52642 A10 1.48545 -0.00686 0.00000 -0.06750 -0.06802 1.41743 A11 2.09573 0.00034 0.00000 0.00050 -0.00015 2.09558 A12 2.11227 0.00179 0.00000 0.00248 0.00197 2.11425 A13 1.56014 -0.00320 0.00000 -0.01819 -0.01798 1.54217 A14 2.06898 -0.00337 0.00000 -0.00948 -0.01000 2.05898 A15 1.69639 0.01445 0.00000 0.09149 0.09144 1.78783 A16 1.56100 -0.00058 0.00000 -0.01751 -0.01764 1.54336 A17 2.08210 -0.00193 0.00000 -0.00399 -0.00406 2.07804 A18 2.07855 -0.00213 0.00000 -0.00221 -0.00229 2.07626 A19 2.12213 0.00400 0.00000 0.00571 0.00571 2.12784 A20 2.10121 -0.00116 0.00000 0.00722 0.00703 2.10824 A21 2.10861 0.00298 0.00000 0.00202 0.00181 2.11042 A22 2.07309 -0.00179 0.00000 -0.01003 -0.01020 2.06289 A23 1.62106 -0.00247 0.00000 -0.09124 -0.09088 1.53018 A24 1.64426 -0.00028 0.00000 -0.02135 -0.02145 1.62281 A25 1.55205 0.00797 0.00000 0.08276 0.08305 1.63509 A26 1.57864 -0.00316 0.00000 -0.02131 -0.02115 1.55750 A27 2.08847 -0.00111 0.00000 -0.00180 -0.00200 2.08647 A28 2.11476 0.00266 0.00000 0.00558 0.00521 2.11997 A29 2.07762 -0.00188 0.00000 -0.00665 -0.00696 2.07067 A30 1.58783 -0.00779 0.00000 -0.08674 -0.08646 1.50138 D1 3.09486 -0.00091 0.00000 -0.03002 -0.02998 3.06488 D2 0.04084 0.00382 0.00000 0.02105 0.02109 0.06193 D3 -1.50931 0.00749 0.00000 0.04798 0.04782 -1.46149 D4 -0.08429 -0.00378 0.00000 -0.04983 -0.04975 -0.13404 D5 -3.13831 0.00094 0.00000 0.00124 0.00132 -3.13699 D6 1.59472 0.00462 0.00000 0.02817 0.02805 1.62278 D7 -3.04815 0.01057 0.00000 0.04504 0.04504 -3.00311 D8 -0.02775 -0.00168 0.00000 -0.01888 -0.01887 -0.04662 D9 1.52520 -0.00432 0.00000 -0.05031 -0.05041 1.47479 D10 0.13112 0.01345 0.00000 0.06490 0.06485 0.19597 D11 -3.13166 0.00120 0.00000 0.00098 0.00094 -3.13072 D12 -1.57871 -0.00144 0.00000 -0.03045 -0.03060 -1.60931 D13 1.62387 0.00439 0.00000 0.02640 0.02641 1.65028 D14 -1.60348 -0.00001 0.00000 -0.02300 -0.02263 -1.62611 D15 -0.01329 -0.00096 0.00000 -0.00656 -0.00650 -0.01978 D16 -2.06912 0.00230 0.00000 0.01189 0.01187 -2.05725 D17 0.02525 0.00201 0.00000 0.01304 0.01323 0.03848 D18 2.10150 -0.00018 0.00000 0.00609 0.00604 2.10753 D19 -2.06465 0.00245 0.00000 0.00867 0.00909 -2.05556 D20 0.02387 0.00192 0.00000 0.01256 0.01284 0.03671 D21 2.10144 0.00008 0.00000 0.00616 0.00614 2.10758 D22 2.06397 -0.00263 0.00000 -0.00546 -0.00551 2.05846 D23 -0.03484 -0.00342 0.00000 -0.00902 -0.00915 -0.04399 D24 -2.10676 -0.00077 0.00000 -0.00233 -0.00233 -2.10909 D25 -3.12934 -0.00182 0.00000 0.02281 0.02296 -3.10638 D26 -0.01308 -0.00043 0.00000 -0.01400 -0.01412 -0.02720 D27 0.04298 0.00061 0.00000 0.04193 0.04193 0.08491 D28 -3.12394 0.00199 0.00000 0.00512 0.00485 -3.11909 D29 -1.59993 0.00520 0.00000 0.05714 0.05724 -1.54270 D30 3.09217 -0.00375 0.00000 -0.02602 -0.02614 3.06604 D31 0.02460 0.00160 0.00000 0.01970 0.01975 0.04435 D32 1.51099 0.00278 0.00000 0.03802 0.03825 1.54925 D33 -0.08009 -0.00616 0.00000 -0.04514 -0.04512 -0.12520 D34 3.13553 -0.00081 0.00000 0.00059 0.00077 3.13629 D35 -1.55010 0.00145 0.00000 -0.02135 -0.02180 -1.57190 D36 1.61630 0.00002 0.00000 0.01455 0.01413 1.63044 D37 -0.01320 -0.00095 0.00000 -0.00633 -0.00621 -0.01941 D38 1.63147 0.00324 0.00000 0.01621 0.01645 1.64792 D39 -1.58256 -0.00180 0.00000 -0.02803 -0.02762 -1.61018 Item Value Threshold Converged? Maximum Force 0.032810 0.000450 NO RMS Force 0.006486 0.000300 NO Maximum Displacement 0.138906 0.001800 NO RMS Displacement 0.037490 0.001200 NO Predicted change in Energy=-1.737684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368059 3.334345 5.026060 2 1 0 0.401391 2.262355 4.961841 3 6 0 -0.864532 3.971926 4.999915 4 1 0 -0.913029 5.016795 5.132159 5 1 0 -1.779370 3.415689 4.973925 6 6 0 1.547769 4.044408 5.064933 7 1 0 1.533842 5.094714 5.255555 8 1 0 2.495395 3.544328 5.074950 9 6 0 0.317288 5.659386 2.992146 10 1 0 0.292840 6.732877 2.962172 11 6 0 1.536714 5.017974 3.015458 12 1 0 1.592787 3.967892 3.013109 13 1 0 2.452184 5.574030 2.979079 14 6 0 -0.881251 4.961093 3.064793 15 1 0 -0.872350 3.908302 3.025569 16 1 0 -1.824907 5.467329 3.050898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074429 0.000000 3 C 1.387975 2.127591 0.000000 4 H 2.117328 3.056738 1.054320 0.000000 5 H 2.149601 2.466990 1.070982 1.827327 0.000000 6 C 1.377467 2.121444 2.414265 2.646805 3.387244 7 H 2.123821 3.064469 2.660489 2.451219 3.725025 8 H 2.138233 2.457866 3.387858 3.713325 4.277893 9 C 3.089530 3.927670 2.876692 2.550736 3.654805 10 H 3.976847 4.898574 3.621431 3.017930 4.398288 11 C 2.871042 3.559607 3.286072 3.237540 4.171250 12 H 2.439941 2.850586 3.160037 3.445240 3.939692 13 H 3.681018 4.370845 4.201324 4.033723 5.152077 14 C 2.837896 3.539371 2.173345 2.068360 2.615277 15 H 2.422809 2.842658 1.975387 2.380783 2.204868 16 H 3.641426 4.345108 2.637654 2.316495 2.812354 6 7 8 9 10 6 C 0.000000 7 H 1.067555 0.000000 8 H 1.071530 1.833275 0.000000 9 C 2.901496 2.630946 3.681805 0.000000 10 H 3.636525 3.079493 4.413834 1.074188 0.000000 11 C 2.268986 2.241413 2.707805 1.378025 2.119188 12 H 2.053743 2.510332 2.290261 2.118605 3.055749 13 H 2.740164 2.501088 2.917916 2.136641 2.450711 14 C 3.277347 3.263429 4.177283 1.389024 2.127966 15 H 3.167728 3.488577 3.959059 2.117227 3.056126 16 H 4.178036 4.034916 5.143902 2.151590 2.468671 11 12 13 14 15 11 C 0.000000 12 H 1.051580 0.000000 13 H 1.071731 1.821922 0.000000 14 C 2.419137 2.666455 3.390402 0.000000 15 H 2.652369 2.465889 3.718781 1.053558 0.000000 16 H 3.391706 3.732341 4.279024 1.070960 1.827176 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 -1.513958 -0.010375 -0.233004 2 1 0 -2.164934 -0.017285 -1.087745 3 6 0 -1.066201 1.206620 0.261879 4 1 0 -0.484322 1.228806 1.140808 5 1 0 -1.400453 2.134808 -0.154950 6 6 0 -1.091702 -1.207168 0.302535 7 1 0 -0.550856 -1.220136 1.222856 8 1 0 -1.434760 -2.142485 -0.092015 9 6 0 1.544693 0.000356 0.202585 10 1 0 2.267946 -0.000902 0.996803 11 6 0 1.096712 -1.203364 -0.296741 12 1 0 0.412918 -1.234029 -1.095055 13 1 0 1.478106 -2.131684 0.079249 14 6 0 1.045783 1.214802 -0.250843 15 1 0 0.388628 1.231652 -1.074159 16 1 0 1.395757 2.146032 0.145747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7316332 3.5353645 2.2432899 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 228.0904810389 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000398 0.004722 0.004308 Ang= -0.73 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=4724311. 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) = -231.560017020 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0010 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 0.001951810 0.007618974 0.020152461 2 1 0.000288506 -0.000440291 -0.003779486 3 6 0.009768923 0.005590316 -0.003360302 4 1 -0.005689581 0.005633268 0.031433326 5 1 -0.001234837 0.001049664 0.001421704 6 6 -0.010358818 0.006344587 0.002650271 7 1 0.003483176 -0.003805049 0.017227230 8 1 0.001218725 0.001079535 0.000406737 9 6 0.002211838 -0.010255166 -0.012131850 10 1 0.000028423 0.000796894 0.003026634 11 6 -0.008270894 0.006748899 0.007401280 12 1 0.004352968 -0.008089739 -0.030566175 13 1 0.001377205 -0.001141163 -0.000091735 14 6 0.008376110 -0.003951205 0.004229792 15 1 -0.006321276 -0.006090070 -0.037357970 16 1 -0.001182279 -0.001089454 -0.000661917 ------------------------------------------------------------------- Cartesian Forces: Max 0.037357970 RMS 0.010403450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026331655 RMS 0.005547653 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06915 0.00158 0.00740 0.01366 0.01619 Eigenvalues --- 0.01643 0.01982 0.02051 0.02562 0.02777 Eigenvalues --- 0.03094 0.03296 0.03680 0.03770 0.04458 Eigenvalues --- 0.05825 0.06070 0.07797 0.08607 0.08828 Eigenvalues --- 0.09645 0.11290 0.12171 0.13901 0.14515 Eigenvalues --- 0.15893 0.17796 0.20389 0.29582 0.32625 Eigenvalues --- 0.36486 0.39573 0.40059 0.40519 0.40776 Eigenvalues --- 0.40834 0.40884 0.40928 0.40970 0.43485 Eigenvalues --- 0.44434 0.51724 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 -0.32789 0.28625 -0.22289 0.21189 0.20601 A25 R3 D9 R2 R12 1 -0.19665 0.17877 -0.17733 -0.17717 0.17484 RFO step: Lambda0=1.093012448D-04 Lambda=-4.30807688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.03951365 RMS(Int)= 0.00106091 Iteration 2 RMS(Cart)= 0.00133159 RMS(Int)= 0.00024297 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00024297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00067 0.00000 0.00123 0.00123 2.03161 R2 2.62289 -0.00302 0.00000 -0.00599 -0.00611 2.61678 R3 2.60304 -0.00585 0.00000 0.00044 0.00038 2.60342 R4 1.99238 0.00005 0.00000 -0.00134 -0.00158 1.99080 R5 2.02386 0.00048 0.00000 0.00057 0.00057 2.02443 R6 3.73294 0.02171 0.00000 0.12796 0.12787 3.86081 R7 3.90863 0.01887 0.00000 0.09705 0.09705 4.00569 R8 2.01739 -0.00071 0.00000 0.00114 0.00114 2.01853 R9 2.02490 0.00058 0.00000 0.00070 0.00070 2.02560 R10 3.88101 0.02633 0.00000 0.12399 0.12407 4.00508 R11 2.02992 0.00071 0.00000 0.00102 0.00102 2.03094 R12 2.60409 -0.00586 0.00000 -0.00070 -0.00058 2.60351 R13 2.62487 -0.00333 0.00000 -0.00622 -0.00617 2.61871 R14 1.98720 0.00062 0.00000 -0.00328 -0.00321 1.98399 R15 2.02528 0.00059 0.00000 0.00052 0.00052 2.02580 R16 1.99094 -0.00140 0.00000 -0.00159 -0.00140 1.98954 R17 2.02382 0.00054 0.00000 0.00057 0.00057 2.02440 A1 2.07686 -0.00094 0.00000 -0.00052 -0.00041 2.07645 A2 2.08224 -0.00098 0.00000 -0.00194 -0.00184 2.08040 A3 2.12268 0.00179 0.00000 0.00133 0.00089 2.12357 A4 2.08717 -0.00072 0.00000 -0.00337 -0.00410 2.08307 A5 2.11818 0.00174 0.00000 0.00402 0.00377 2.12195 A6 1.57834 0.00054 0.00000 -0.00933 -0.00935 1.56899 A7 2.06970 -0.00163 0.00000 -0.00696 -0.00718 2.06253 A8 1.72855 0.00744 0.00000 0.07381 0.07372 1.80227 A9 1.52642 -0.00318 0.00000 -0.01683 -0.01658 1.50984 A10 1.41743 -0.00758 0.00000 -0.07145 -0.07196 1.34547 A11 2.09558 0.00021 0.00000 -0.00075 -0.00153 2.09405 A12 2.11425 0.00099 0.00000 -0.00033 -0.00087 2.11337 A13 1.54217 -0.00259 0.00000 -0.01760 -0.01743 1.52474 A14 2.05898 -0.00277 0.00000 -0.00932 -0.00986 2.04912 A15 1.78783 0.01265 0.00000 0.09518 0.09512 1.88295 A16 1.54336 -0.00104 0.00000 -0.01892 -0.01907 1.52429 A17 2.07804 -0.00132 0.00000 -0.00249 -0.00254 2.07550 A18 2.07626 -0.00145 0.00000 -0.00026 -0.00031 2.07595 A19 2.12784 0.00267 0.00000 0.00176 0.00164 2.12948 A20 2.10824 -0.00065 0.00000 0.00586 0.00538 2.11362 A21 2.11042 0.00203 0.00000 0.00095 0.00058 2.11101 A22 2.06289 -0.00143 0.00000 -0.00955 -0.00987 2.05303 A23 1.53018 -0.00556 0.00000 -0.10553 -0.10514 1.42504 A24 1.62281 -0.00114 0.00000 -0.02207 -0.02227 1.60054 A25 1.63509 0.00896 0.00000 0.08605 0.08633 1.72143 A26 1.55750 -0.00297 0.00000 -0.02037 -0.02019 1.53731 A27 2.08647 -0.00065 0.00000 -0.00129 -0.00163 2.08484 A28 2.11997 0.00173 0.00000 0.00350 0.00314 2.12311 A29 2.07067 -0.00163 0.00000 -0.00718 -0.00750 2.06316 A30 1.50138 -0.00889 0.00000 -0.08891 -0.08868 1.41270 D1 3.06488 -0.00198 0.00000 -0.03144 -0.03136 3.03352 D2 0.06193 0.00342 0.00000 0.02257 0.02260 0.08453 D3 -1.46149 0.00685 0.00000 0.04807 0.04791 -1.41359 D4 -0.13404 -0.00478 0.00000 -0.05471 -0.05461 -0.18865 D5 -3.13699 0.00061 0.00000 -0.00070 -0.00065 -3.13764 D6 1.62278 0.00405 0.00000 0.02479 0.02465 1.64743 D7 -3.00311 0.00840 0.00000 0.04378 0.04375 -2.95936 D8 -0.04662 -0.00194 0.00000 -0.02347 -0.02346 -0.07008 D9 1.47479 -0.00479 0.00000 -0.05626 -0.05631 1.41849 D10 0.19597 0.01121 0.00000 0.06707 0.06701 0.26298 D11 -3.13072 0.00088 0.00000 -0.00018 -0.00021 -3.13092 D12 -1.60931 -0.00197 0.00000 -0.03296 -0.03305 -1.64236 D13 1.65028 0.00394 0.00000 0.02485 0.02483 1.67511 D14 -1.62611 -0.00103 0.00000 -0.02680 -0.02644 -1.65255 D15 -0.01978 -0.00090 0.00000 -0.00678 -0.00669 -0.02648 D16 -2.05725 0.00182 0.00000 0.01174 0.01183 -2.04542 D17 0.03848 0.00193 0.00000 0.01400 0.01415 0.05263 D18 2.10753 0.00005 0.00000 0.00696 0.00701 2.11454 D19 -2.05556 0.00178 0.00000 0.00890 0.00937 -2.04619 D20 0.03671 0.00188 0.00000 0.01366 0.01389 0.05060 D21 2.10758 0.00023 0.00000 0.00683 0.00686 2.11444 D22 2.05846 -0.00173 0.00000 0.00085 0.00084 2.05929 D23 -0.04399 -0.00254 0.00000 -0.00335 -0.00358 -0.04756 D24 -2.10909 -0.00056 0.00000 0.00234 0.00237 -2.10672 D25 -3.10638 0.00006 0.00000 0.03248 0.03262 -3.07376 D26 -0.02720 -0.00099 0.00000 -0.02036 -0.02048 -0.04767 D27 0.08491 0.00248 0.00000 0.05580 0.05580 0.14071 D28 -3.11909 0.00142 0.00000 0.00295 0.00270 -3.11639 D29 -1.54270 0.00604 0.00000 0.06156 0.06164 -1.48106 D30 3.06604 -0.00358 0.00000 -0.02497 -0.02507 3.04097 D31 0.04435 0.00196 0.00000 0.02434 0.02437 0.06872 D32 1.54925 0.00363 0.00000 0.03821 0.03839 1.58764 D33 -0.12520 -0.00599 0.00000 -0.04833 -0.04831 -0.17351 D34 3.13629 -0.00045 0.00000 0.00098 0.00113 3.13742 D35 -1.57190 -0.00029 0.00000 -0.03293 -0.03330 -1.60520 D36 1.63044 0.00062 0.00000 0.01816 0.01774 1.64818 D37 -0.01941 -0.00087 0.00000 -0.00644 -0.00634 -0.02574 D38 1.64792 0.00289 0.00000 0.01744 0.01767 1.66560 D39 -1.61018 -0.00226 0.00000 -0.02976 -0.02936 -1.63954 Item Value Threshold Converged? Maximum Force 0.026332 0.000450 NO RMS Force 0.005548 0.000300 NO Maximum Displacement 0.136253 0.001800 NO RMS Displacement 0.040206 0.001200 NO Predicted change in Energy=-1.602119D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369272 3.367518 5.014455 2 1 0 0.408603 2.297091 4.922584 3 6 0 -0.863642 3.997611 4.994203 4 1 0 -0.917603 5.032871 5.181696 5 1 0 -1.778105 3.440265 4.966421 6 6 0 1.546321 4.082291 5.054823 7 1 0 1.532682 5.119018 5.311684 8 1 0 2.495892 3.585044 5.060431 9 6 0 0.317624 5.627756 3.011769 10 1 0 0.299951 6.702160 3.031290 11 6 0 1.534186 4.981219 3.020243 12 1 0 1.593430 3.936009 2.941007 13 1 0 2.452486 5.534023 3.002012 14 6 0 -0.882103 4.936230 3.064479 15 1 0 -0.881391 3.889212 2.954107 16 1 0 -1.824770 5.445125 3.061357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075082 0.000000 3 C 1.384740 2.124972 0.000000 4 H 2.111260 3.051304 1.053484 0.000000 5 H 2.149147 2.467886 1.071284 1.822964 0.000000 6 C 1.377670 2.121045 2.412212 2.643978 3.387008 7 H 2.123586 3.062389 2.664717 2.455243 3.728100 8 H 2.138210 2.456542 3.385419 3.709833 4.277482 9 C 3.020281 3.840940 2.825386 2.566760 3.605255 10 H 3.880411 4.795147 3.538583 2.982149 4.324698 11 C 2.817434 3.477122 3.257849 3.268917 4.139254 12 H 2.474052 2.831345 3.202595 3.539644 3.964255 13 H 3.617106 4.282965 4.162463 4.044710 5.112791 14 C 2.798072 3.476137 2.145969 2.119719 2.580333 15 H 2.466041 2.841450 2.043051 2.504280 2.248346 16 H 3.597898 4.285119 2.599031 2.342806 2.766028 6 7 8 9 10 6 C 0.000000 7 H 1.068160 0.000000 8 H 1.071901 1.828655 0.000000 9 C 2.841167 2.650432 3.621401 0.000000 10 H 3.537208 3.037460 4.319258 1.074727 0.000000 11 C 2.224350 2.295581 2.652649 1.377718 2.117806 12 H 2.119396 2.650153 2.330144 2.120070 3.054969 13 H 2.672582 2.520487 2.835048 2.136941 2.449247 14 C 3.253909 3.303714 4.149744 1.385760 2.125291 15 H 3.216221 3.591426 3.991887 2.112699 3.051919 16 H 4.146743 4.054973 5.111196 2.150736 2.468903 11 12 13 14 15 11 C 0.000000 12 H 1.049882 0.000000 13 H 1.072008 1.815310 0.000000 14 C 2.417113 2.672817 3.388324 0.000000 15 H 2.651767 2.475299 3.717854 1.052820 0.000000 16 H 3.391090 3.738450 4.278592 1.071264 1.822727 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 -1.479847 -0.002336 -0.243088 2 1 0 -2.092661 -0.010436 -1.126374 3 6 0 -1.042387 1.211908 0.258655 4 1 0 -0.525390 1.235362 1.176256 5 1 0 -1.361827 2.142178 -0.165853 6 6 0 -1.073895 -1.199667 0.304247 7 1 0 -0.610018 -1.216770 1.266271 8 1 0 -1.410759 -2.134482 -0.097766 9 6 0 1.504809 -0.009998 0.219372 10 1 0 2.175513 -0.023443 1.059022 11 6 0 1.066189 -1.207387 -0.302146 12 1 0 0.459414 -1.236159 -1.158445 13 1 0 1.418096 -2.141221 0.089410 14 6 0 1.042395 1.209049 -0.250126 15 1 0 0.459381 1.238931 -1.126272 16 1 0 1.384665 2.136620 0.162270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6977109 3.6548734 2.3006322 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 229.1648433013 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= 9.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000224 0.004943 0.003229 Ang= -0.68 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=4724326. 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) = -231.575857333 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0010 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 0.001131088 0.003315439 0.020100283 2 1 0.000310896 -0.000043200 -0.004158000 3 6 0.008225397 0.007189231 -0.006488985 4 1 -0.005684699 0.005982619 0.029035070 5 1 -0.000831167 0.000520550 0.001831383 6 6 -0.008003636 0.008855512 -0.000877101 7 1 0.003066732 -0.003662551 0.014320171 8 1 0.000954306 0.000696678 0.000786084 9 6 0.001178670 -0.005768299 -0.014888234 10 1 0.000090788 0.000394833 0.003117540 11 6 -0.005722104 0.005374675 0.013985401 12 1 0.003439939 -0.009299960 -0.028585212 13 1 0.001018344 -0.000730174 -0.001175075 14 6 0.007553577 -0.006070215 0.008399011 15 1 -0.005931335 -0.006179564 -0.034073708 16 1 -0.000796796 -0.000575575 -0.001328626 ------------------------------------------------------------------- Cartesian Forces: Max 0.034073708 RMS 0.009923787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021069777 RMS 0.004831413 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06898 0.00427 0.00739 0.01361 0.01616 Eigenvalues --- 0.01644 0.01982 0.02051 0.02552 0.02769 Eigenvalues --- 0.03117 0.03328 0.03702 0.03750 0.04416 Eigenvalues --- 0.05831 0.06019 0.07734 0.08523 0.08802 Eigenvalues --- 0.09572 0.11218 0.12121 0.13877 0.14487 Eigenvalues --- 0.15850 0.17744 0.20323 0.29544 0.32166 Eigenvalues --- 0.36367 0.39783 0.40051 0.40518 0.40775 Eigenvalues --- 0.40833 0.40883 0.40927 0.40969 0.43441 Eigenvalues --- 0.44401 0.51733 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 -0.32146 0.28464 -0.22090 0.21074 0.20345 A25 R2 R3 D9 R12 1 -0.19537 -0.17861 0.17847 -0.17703 0.17646 RFO step: Lambda0=4.465198835D-05 Lambda=-3.80276080D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03968868 RMS(Int)= 0.00113984 Iteration 2 RMS(Cart)= 0.00137964 RMS(Int)= 0.00028251 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00028251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 0.00041 0.00000 0.00070 0.00070 2.03231 R2 2.61678 -0.00167 0.00000 -0.00339 -0.00345 2.61333 R3 2.60342 -0.00354 0.00000 0.00202 0.00198 2.60540 R4 1.99080 0.00117 0.00000 0.00196 0.00174 1.99254 R5 2.02443 0.00039 0.00000 0.00081 0.00081 2.02525 R6 3.86081 0.01880 0.00000 0.12771 0.12761 3.98842 R7 4.00569 0.01593 0.00000 0.09788 0.09795 4.10364 R8 2.01853 -0.00015 0.00000 0.00201 0.00201 2.02054 R9 2.02560 0.00053 0.00000 0.00102 0.00102 2.02662 R10 4.00508 0.02107 0.00000 0.11700 0.11702 4.12210 R11 2.03094 0.00045 0.00000 0.00057 0.00057 2.03151 R12 2.60351 -0.00362 0.00000 0.00056 0.00062 2.60413 R13 2.61871 -0.00189 0.00000 -0.00408 -0.00405 2.61466 R14 1.98399 0.00224 0.00000 0.00250 0.00252 1.98651 R15 2.02580 0.00052 0.00000 0.00061 0.00061 2.02641 R16 1.98954 0.00020 0.00000 0.00188 0.00209 1.99163 R17 2.02440 0.00043 0.00000 0.00077 0.00077 2.02516 A1 2.07645 -0.00048 0.00000 0.00021 0.00025 2.07670 A2 2.08040 -0.00062 0.00000 -0.00067 -0.00063 2.07976 A3 2.12357 0.00089 0.00000 -0.00162 -0.00208 2.12148 A4 2.08307 -0.00043 0.00000 -0.00168 -0.00249 2.08057 A5 2.12195 0.00100 0.00000 0.00090 0.00055 2.12250 A6 1.56899 0.00004 0.00000 -0.01043 -0.01053 1.55847 A7 2.06253 -0.00147 0.00000 -0.00906 -0.00943 2.05310 A8 1.80227 0.00736 0.00000 0.07747 0.07733 1.87960 A9 1.50984 -0.00241 0.00000 -0.01355 -0.01328 1.49656 A10 1.34547 -0.00752 0.00000 -0.07628 -0.07669 1.26878 A11 2.09405 0.00006 0.00000 -0.00248 -0.00340 2.09065 A12 2.11337 0.00038 0.00000 -0.00215 -0.00263 2.11074 A13 1.52474 -0.00183 0.00000 -0.01250 -0.01243 1.51231 A14 2.04912 -0.00231 0.00000 -0.00989 -0.01046 2.03866 A15 1.88295 0.01083 0.00000 0.08852 0.08849 1.97145 A16 1.52429 -0.00115 0.00000 -0.01613 -0.01627 1.50802 A17 2.07550 -0.00081 0.00000 -0.00056 -0.00060 2.07490 A18 2.07595 -0.00093 0.00000 0.00072 0.00068 2.07663 A19 2.12948 0.00159 0.00000 -0.00207 -0.00239 2.12709 A20 2.11362 -0.00060 0.00000 0.00065 -0.00028 2.11334 A21 2.11101 0.00137 0.00000 0.00102 0.00044 2.11144 A22 2.05303 -0.00108 0.00000 -0.00836 -0.00889 2.04414 A23 1.42504 -0.00724 0.00000 -0.10881 -0.10862 1.31642 A24 1.60054 -0.00147 0.00000 -0.02061 -0.02093 1.57961 A25 1.72143 0.00896 0.00000 0.09016 0.09040 1.81183 A26 1.53731 -0.00256 0.00000 -0.01852 -0.01831 1.51899 A27 2.08484 -0.00021 0.00000 0.00031 -0.00025 2.08459 A28 2.12311 0.00093 0.00000 0.00067 0.00024 2.12335 A29 2.06316 -0.00151 0.00000 -0.00918 -0.00959 2.05357 A30 1.41270 -0.00889 0.00000 -0.09200 -0.09176 1.32094 D1 3.03352 -0.00245 0.00000 -0.03391 -0.03382 2.99970 D2 0.08453 0.00317 0.00000 0.02701 0.02707 0.11161 D3 -1.41359 0.00603 0.00000 0.04941 0.04923 -1.36436 D4 -0.18865 -0.00541 0.00000 -0.06416 -0.06403 -0.25268 D5 -3.13764 0.00021 0.00000 -0.00323 -0.00314 -3.14077 D6 1.64743 0.00307 0.00000 0.01916 0.01902 1.66645 D7 -2.95936 0.00666 0.00000 0.03912 0.03906 -2.92031 D8 -0.07008 -0.00237 0.00000 -0.02984 -0.02980 -0.09988 D9 1.41849 -0.00487 0.00000 -0.05614 -0.05615 1.36234 D10 0.26298 0.00962 0.00000 0.06940 0.06928 0.33226 D11 -3.13092 0.00059 0.00000 0.00043 0.00042 -3.13050 D12 -1.64236 -0.00191 0.00000 -0.02587 -0.02592 -1.66828 D13 1.67511 0.00347 0.00000 0.02699 0.02714 1.70225 D14 -1.65255 -0.00169 0.00000 -0.03079 -0.03028 -1.68283 D15 -0.02648 -0.00085 0.00000 -0.00642 -0.00633 -0.03281 D16 -2.04542 0.00132 0.00000 0.00796 0.00804 -2.03738 D17 0.05263 0.00188 0.00000 0.01386 0.01401 0.06665 D18 2.11454 0.00022 0.00000 0.00576 0.00593 2.12048 D19 -2.04619 0.00124 0.00000 0.00628 0.00667 -2.03952 D20 0.05060 0.00185 0.00000 0.01367 0.01389 0.06449 D21 2.11444 0.00032 0.00000 0.00545 0.00556 2.12000 D22 2.05929 -0.00095 0.00000 0.00329 0.00334 2.06264 D23 -0.04756 -0.00187 0.00000 -0.00196 -0.00230 -0.04986 D24 -2.10672 -0.00033 0.00000 0.00348 0.00343 -2.10329 D25 -3.07376 0.00152 0.00000 0.04022 0.04032 -3.03344 D26 -0.04767 -0.00174 0.00000 -0.03001 -0.03007 -0.07774 D27 0.14071 0.00418 0.00000 0.07099 0.07098 0.21169 D28 -3.11639 0.00093 0.00000 0.00076 0.00059 -3.11580 D29 -1.48106 0.00621 0.00000 0.06524 0.06528 -1.41578 D30 3.04097 -0.00327 0.00000 -0.02713 -0.02720 3.01377 D31 0.06872 0.00231 0.00000 0.03080 0.03087 0.09959 D32 1.58764 0.00355 0.00000 0.03441 0.03454 1.62218 D33 -0.17351 -0.00593 0.00000 -0.05796 -0.05794 -0.23145 D34 3.13742 -0.00035 0.00000 -0.00003 0.00013 3.13755 D35 -1.60520 -0.00181 0.00000 -0.04372 -0.04386 -1.64906 D36 1.64818 0.00119 0.00000 0.02368 0.02335 1.67153 D37 -0.02574 -0.00082 0.00000 -0.00605 -0.00599 -0.03173 D38 1.66560 0.00267 0.00000 0.02285 0.02318 1.68878 D39 -1.63954 -0.00249 0.00000 -0.03218 -0.03168 -1.67122 Item Value Threshold Converged? Maximum Force 0.021070 0.000450 NO RMS Force 0.004831 0.000300 NO Maximum Displacement 0.135355 0.001800 NO RMS Displacement 0.040438 0.001200 NO Predicted change in Energy=-1.474673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369588 3.400401 5.003459 2 1 0 0.413006 2.332587 4.883105 3 6 0 -0.863118 4.027010 4.987619 4 1 0 -0.923139 5.050700 5.233034 5 1 0 -1.777090 3.468020 4.960112 6 6 0 1.544623 4.120704 5.039814 7 1 0 1.532414 5.141158 5.358812 8 1 0 2.495493 3.624747 5.041625 9 6 0 0.318401 5.596698 3.032241 10 1 0 0.304683 6.669383 3.101872 11 6 0 1.532673 4.945124 3.032489 12 1 0 1.592340 3.908353 2.869380 13 1 0 2.453709 5.494282 3.029277 14 6 0 -0.880712 4.907248 3.066641 15 1 0 -0.886970 3.869451 2.883062 16 1 0 -1.823067 5.417575 3.070018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075452 0.000000 3 C 1.382915 2.123790 0.000000 4 H 2.108871 3.048913 1.054406 0.000000 5 H 2.148180 2.468128 1.071714 1.818954 0.000000 6 C 1.378719 2.121904 2.410129 2.644254 3.386167 7 H 2.123364 3.060628 2.667899 2.460436 3.729768 8 H 2.138051 2.455923 3.383046 3.709046 4.276234 9 C 2.951617 3.753541 2.771897 2.585155 3.555143 10 H 3.782393 4.689598 3.449918 2.944407 4.246829 11 C 2.761097 3.391723 3.225721 3.299175 4.105130 12 H 2.511461 2.815841 3.245041 3.635857 3.989751 13 H 3.553210 4.194934 4.121812 4.056651 5.072822 14 C 2.754106 3.406189 2.113122 2.171552 2.541673 15 H 2.508989 2.837615 2.110581 2.630403 2.295124 16 H 3.551749 4.219533 2.555849 2.371309 2.715757 6 7 8 9 10 6 C 0.000000 7 H 1.069222 0.000000 8 H 1.072441 1.824179 0.000000 9 C 2.777145 2.663509 3.558924 0.000000 10 H 3.433488 2.989411 4.222807 1.075030 0.000000 11 C 2.170061 2.334568 2.589796 1.378044 2.117981 12 H 2.181320 2.778610 2.369549 2.121310 3.055389 13 H 2.599118 2.529865 2.747080 2.137765 2.450398 14 C 3.224022 3.336456 4.116325 1.383618 2.124035 15 H 3.259962 3.687817 4.019991 2.111529 3.050825 16 H 4.111363 4.071147 5.074586 2.149278 2.468878 11 12 13 14 15 11 C 0.000000 12 H 1.051218 0.000000 13 H 1.072331 1.811821 0.000000 14 C 2.413924 2.674452 3.385908 0.000000 15 H 2.652182 2.479653 3.717740 1.053927 0.000000 16 H 3.389042 3.739387 4.277658 1.071670 1.818768 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 -1.445811 0.004409 -0.253874 2 1 0 -2.017322 -0.004222 -1.164861 3 6 0 -1.017345 1.215976 0.256988 4 1 0 -0.570790 1.242760 1.211787 5 1 0 -1.324548 2.147691 -0.174410 6 6 0 -1.050611 -1.193491 0.302650 7 1 0 -0.664642 -1.214318 1.299560 8 1 0 -1.380823 -2.127652 -0.107756 9 6 0 1.464639 -0.018025 0.236864 10 1 0 2.078237 -0.039285 1.119323 11 6 0 1.033219 -1.210366 -0.302770 12 1 0 0.514139 -1.236293 -1.216522 13 1 0 1.358184 -2.148851 0.101628 14 6 0 1.033801 1.202999 -0.250862 15 1 0 0.531486 1.242977 -1.176520 16 1 0 1.368722 2.128185 0.173798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6678526 3.7907482 2.3641808 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 230.3891731341 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= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000138 0.005380 0.002641 Ang= -0.69 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=4724461. 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) = -231.590226657 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0010 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 -0.000047343 -0.000202045 0.020365470 2 1 0.000298606 0.000292442 -0.004303057 3 6 0.007065837 0.007421748 -0.008351413 4 1 -0.005303436 0.005517282 0.025614635 5 1 -0.000529155 0.000036797 0.002143787 6 6 -0.005808011 0.009396075 -0.003597438 7 1 0.002720868 -0.003351372 0.011307498 8 1 0.000692844 0.000316391 0.001276125 9 6 -0.000172998 -0.001754026 -0.017491363 10 1 0.000106649 0.000051315 0.003106642 11 6 -0.003517677 0.003259945 0.018282338 12 1 0.002811754 -0.008379085 -0.025476040 13 1 0.000708818 -0.000272618 -0.002152345 14 6 0.006683194 -0.006862172 0.010962845 15 1 -0.005192778 -0.005384479 -0.029851730 16 1 -0.000517172 -0.000086198 -0.001835954 ------------------------------------------------------------------- Cartesian Forces: Max 0.029851730 RMS 0.009334572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016543314 RMS 0.004092301 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06876 0.00728 0.00896 0.01354 0.01611 Eigenvalues --- 0.01650 0.01980 0.02048 0.02538 0.02758 Eigenvalues --- 0.03126 0.03393 0.03724 0.03830 0.04358 Eigenvalues --- 0.05884 0.06015 0.07637 0.08404 0.08767 Eigenvalues --- 0.09478 0.11105 0.12022 0.13832 0.14442 Eigenvalues --- 0.15788 0.17678 0.20228 0.29482 0.31550 Eigenvalues --- 0.36189 0.39971 0.40077 0.40517 0.40773 Eigenvalues --- 0.40832 0.40883 0.40927 0.40970 0.43379 Eigenvalues --- 0.44357 0.51760 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 0.31547 -0.28376 0.21856 -0.20915 -0.20055 A25 R2 R3 R12 D9 1 0.19361 0.17995 -0.17807 -0.17799 0.17689 RFO step: Lambda0=1.414311873D-05 Lambda=-3.03042748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.03717209 RMS(Int)= 0.00123369 Iteration 2 RMS(Cart)= 0.00132776 RMS(Int)= 0.00039668 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00039668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03231 0.00020 0.00000 0.00017 0.00017 2.03248 R2 2.61333 -0.00090 0.00000 -0.00216 -0.00215 2.61118 R3 2.60540 -0.00153 0.00000 0.00465 0.00463 2.61003 R4 1.99254 0.00227 0.00000 0.00589 0.00572 1.99825 R5 2.02525 0.00038 0.00000 0.00128 0.00128 2.02653 R6 3.98842 0.01590 0.00000 0.13494 0.13484 4.12326 R7 4.10364 0.01347 0.00000 0.10659 0.10672 4.21036 R8 2.02054 0.00014 0.00000 0.00292 0.00292 2.02346 R9 2.02662 0.00047 0.00000 0.00132 0.00132 2.02794 R10 4.12210 0.01654 0.00000 0.11258 0.11254 4.23463 R11 2.03151 0.00025 0.00000 0.00017 0.00017 2.03168 R12 2.60413 -0.00140 0.00000 0.00336 0.00334 2.60747 R13 2.61466 -0.00094 0.00000 -0.00306 -0.00304 2.61161 R14 1.98651 0.00335 0.00000 0.00773 0.00771 1.99422 R15 2.02641 0.00048 0.00000 0.00079 0.00079 2.02720 R16 1.99163 0.00151 0.00000 0.00574 0.00597 1.99760 R17 2.02516 0.00041 0.00000 0.00115 0.00115 2.02632 A1 2.07670 -0.00011 0.00000 0.00054 0.00044 2.07714 A2 2.07976 -0.00033 0.00000 0.00018 0.00008 2.07985 A3 2.12148 0.00014 0.00000 -0.00474 -0.00531 2.11618 A4 2.08057 0.00000 0.00000 0.00027 -0.00075 2.07982 A5 2.12250 0.00023 0.00000 -0.00319 -0.00367 2.11884 A6 1.55847 -0.00005 0.00000 -0.00848 -0.00864 1.54983 A7 2.05310 -0.00137 0.00000 -0.01211 -0.01270 2.04040 A8 1.87960 0.00633 0.00000 0.07744 0.07724 1.95684 A9 1.49656 -0.00156 0.00000 -0.00759 -0.00733 1.48923 A10 1.26878 -0.00656 0.00000 -0.07746 -0.07774 1.19104 A11 2.09065 -0.00013 0.00000 -0.00536 -0.00653 2.08411 A12 2.11074 -0.00007 0.00000 -0.00408 -0.00452 2.10623 A13 1.51231 -0.00080 0.00000 -0.00256 -0.00255 1.50976 A14 2.03866 -0.00188 0.00000 -0.01065 -0.01136 2.02731 A15 1.97145 0.00837 0.00000 0.07734 0.07737 2.04882 A16 1.50802 -0.00084 0.00000 -0.01039 -0.01054 1.49748 A17 2.07490 -0.00039 0.00000 0.00064 0.00051 2.07542 A18 2.07663 -0.00054 0.00000 0.00161 0.00148 2.07811 A19 2.12709 0.00066 0.00000 -0.00615 -0.00674 2.12036 A20 2.11334 -0.00083 0.00000 -0.00551 -0.00711 2.10623 A21 2.11144 0.00084 0.00000 -0.00017 -0.00121 2.11024 A22 2.04414 -0.00073 0.00000 -0.00857 -0.00955 2.03459 A23 1.31642 -0.00683 0.00000 -0.10573 -0.10579 1.21063 A24 1.57961 -0.00113 0.00000 -0.01455 -0.01492 1.56470 A25 1.81183 0.00782 0.00000 0.09071 0.09089 1.90272 A26 1.51899 -0.00185 0.00000 -0.01307 -0.01287 1.50613 A27 2.08459 0.00018 0.00000 0.00038 -0.00062 2.08397 A28 2.12335 0.00018 0.00000 -0.00242 -0.00296 2.12039 A29 2.05357 -0.00140 0.00000 -0.01170 -0.01236 2.04121 A30 1.32094 -0.00769 0.00000 -0.09139 -0.09114 1.22980 D1 2.99970 -0.00236 0.00000 -0.03562 -0.03552 2.96418 D2 0.11161 0.00308 0.00000 0.03539 0.03548 0.14709 D3 -1.36436 0.00497 0.00000 0.04935 0.04915 -1.31522 D4 -0.25268 -0.00554 0.00000 -0.07785 -0.07767 -0.33035 D5 -3.14077 -0.00011 0.00000 -0.00684 -0.00668 3.13574 D6 1.66645 0.00178 0.00000 0.00712 0.00699 1.67343 D7 -2.92031 0.00505 0.00000 0.03350 0.03336 -2.88694 D8 -0.09988 -0.00278 0.00000 -0.04108 -0.04098 -0.14086 D9 1.36234 -0.00424 0.00000 -0.05432 -0.05429 1.30805 D10 0.33226 0.00822 0.00000 0.07578 0.07556 0.40782 D11 -3.13050 0.00040 0.00000 0.00121 0.00122 -3.12928 D12 -1.66828 -0.00106 0.00000 -0.01203 -0.01209 -1.68037 D13 1.70225 0.00310 0.00000 0.03208 0.03243 1.73468 D14 -1.68283 -0.00190 0.00000 -0.03492 -0.03421 -1.71703 D15 -0.03281 -0.00076 0.00000 -0.00567 -0.00559 -0.03840 D16 -2.03738 0.00063 0.00000 0.00234 0.00233 -2.03505 D17 0.06665 0.00171 0.00000 0.01303 0.01318 0.07983 D18 2.12048 0.00030 0.00000 0.00428 0.00464 2.12511 D19 -2.03952 0.00063 0.00000 0.00275 0.00287 -2.03664 D20 0.06449 0.00170 0.00000 0.01301 0.01324 0.07773 D21 2.12000 0.00034 0.00000 0.00409 0.00439 2.12439 D22 2.06264 -0.00045 0.00000 0.00385 0.00402 2.06666 D23 -0.04986 -0.00150 0.00000 -0.00350 -0.00398 -0.05385 D24 -2.10329 -0.00034 0.00000 0.00113 0.00093 -2.10236 D25 -3.03344 0.00221 0.00000 0.04756 0.04758 -2.98585 D26 -0.07774 -0.00250 0.00000 -0.04537 -0.04535 -0.12309 D27 0.21169 0.00528 0.00000 0.09168 0.09159 0.30328 D28 -3.11580 0.00056 0.00000 -0.00125 -0.00134 -3.11714 D29 -1.41578 0.00550 0.00000 0.06546 0.06544 -1.35034 D30 3.01377 -0.00295 0.00000 -0.03135 -0.03139 2.98238 D31 0.09959 0.00263 0.00000 0.04118 0.04126 0.14085 D32 1.62218 0.00244 0.00000 0.02123 0.02131 1.64349 D33 -0.23145 -0.00600 0.00000 -0.07558 -0.07552 -0.30698 D34 3.13755 -0.00043 0.00000 -0.00304 -0.00287 3.13467 D35 -1.64906 -0.00259 0.00000 -0.05524 -0.05513 -1.70419 D36 1.67153 0.00178 0.00000 0.03339 0.03308 1.70461 D37 -0.03173 -0.00074 0.00000 -0.00539 -0.00537 -0.03709 D38 1.68878 0.00272 0.00000 0.03247 0.03286 1.72164 D39 -1.67122 -0.00244 0.00000 -0.03606 -0.03541 -1.70663 Item Value Threshold Converged? Maximum Force 0.016543 0.000450 NO RMS Force 0.004092 0.000300 NO Maximum Displacement 0.136092 0.001800 NO RMS Displacement 0.037847 0.001200 NO Predicted change in Energy=-1.288548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368251 3.428880 4.998858 2 1 0 0.412579 2.364767 4.848899 3 6 0 -0.862330 4.057162 4.983191 4 1 0 -0.929114 5.067304 5.288661 5 1 0 -1.775891 3.496043 4.959090 6 6 0 1.543048 4.154756 5.022988 7 1 0 1.534240 5.156999 5.399786 8 1 0 2.494007 3.657462 5.023647 9 6 0 0.318692 5.570013 3.046623 10 1 0 0.305570 6.638590 3.164322 11 6 0 1.532229 4.913352 3.049991 12 1 0 1.591498 3.890222 2.798313 13 1 0 2.454872 5.460612 3.054706 14 6 0 -0.876953 4.877295 3.069365 15 1 0 -0.887892 3.852315 2.811046 16 1 0 -1.819974 5.387670 3.073074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075541 0.000000 3 C 1.381779 2.123118 0.000000 4 H 2.109876 3.049137 1.057431 0.000000 5 H 2.145562 2.466035 1.072394 1.815079 0.000000 6 C 1.381168 2.124224 2.407686 2.648568 3.384278 7 H 2.122892 3.059111 2.669595 2.467490 3.729605 8 H 2.138154 2.456408 3.380295 3.711556 4.273436 9 C 2.897952 3.678398 2.726505 2.614665 3.513710 10 H 3.697525 4.595085 3.366904 2.916538 4.174838 11 C 2.712302 3.314358 3.194407 3.330699 4.073951 12 H 2.559603 2.814563 3.289808 3.733744 4.020404 13 H 3.501663 4.119993 4.085652 4.073893 5.038409 14 C 2.715029 3.338028 2.082201 2.228026 2.507390 15 H 2.558068 2.838462 2.181933 2.759796 2.351503 16 H 3.511955 4.156415 2.517117 2.409376 2.671563 6 7 8 9 10 6 C 0.000000 7 H 1.070769 0.000000 8 H 1.073138 1.819683 0.000000 9 C 2.721767 2.680581 3.506917 0.000000 10 H 3.339973 2.949922 4.139260 1.075119 0.000000 11 C 2.113836 2.362394 2.529347 1.379814 2.119955 12 H 2.240872 2.894075 2.412636 2.122120 3.056322 13 H 2.531959 2.537547 2.670133 2.138994 2.453395 14 C 3.192978 3.364959 4.082962 1.382007 2.123567 15 H 3.300549 3.777631 4.046086 2.112304 3.051636 16 H 4.078254 4.088710 5.040713 2.146589 2.468008 11 12 13 14 15 11 C 0.000000 12 H 1.055296 0.000000 13 H 1.072747 1.810325 0.000000 14 C 2.409529 2.672271 3.382533 0.000000 15 H 2.653277 2.479712 3.717534 1.057086 0.000000 16 H 3.385672 3.735771 4.275508 1.072280 1.815144 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 -1.418817 0.008232 -0.264737 2 1 0 -1.945658 -0.000021 -1.202372 3 6 0 -0.997454 1.216538 0.256574 4 1 0 -0.626448 1.249479 1.246235 5 1 0 -1.297607 2.148710 -0.180454 6 6 0 -1.024769 -1.190662 0.296517 7 1 0 -0.716580 -1.215209 1.321681 8 1 0 -1.348424 -2.124033 -0.122638 9 6 0 1.432255 -0.020529 0.253617 10 1 0 1.986736 -0.043698 1.174429 11 6 0 1.003855 -1.210860 -0.297267 12 1 0 0.582383 -1.235709 -1.264425 13 1 0 1.310812 -2.151683 0.116756 14 6 0 1.021519 1.198185 -0.252322 15 1 0 0.605806 1.243550 -1.223176 16 1 0 1.349449 2.123187 0.179673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6456034 3.9142650 2.4219916 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 231.4654425022 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000023 0.005850 0.001153 Ang= -0.68 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=4724519. 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) = -231.602637135 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0011 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 -0.001048417 -0.002594684 0.019488739 2 1 0.000282661 0.000511077 -0.004044235 3 6 0.005659761 0.006094255 -0.008037059 4 1 -0.004427688 0.004291272 0.020344755 5 1 -0.000296896 -0.000323863 0.002140890 6 6 -0.003776254 0.008242103 -0.005367207 7 1 0.002433960 -0.002810984 0.007911448 8 1 0.000425772 -0.000070563 0.001742234 9 6 -0.001280187 0.001410159 -0.018164212 10 1 0.000071438 -0.000191201 0.002861952 11 6 -0.001721550 0.000951003 0.019371848 12 1 0.002405807 -0.006029848 -0.020470512 13 1 0.000454210 0.000214073 -0.002787598 14 6 0.005305473 -0.006142004 0.010707776 15 1 -0.004188755 -0.003873157 -0.023731379 16 1 -0.000299336 0.000322363 -0.001967439 ------------------------------------------------------------------- Cartesian Forces: Max 0.023731379 RMS 0.008108527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012594777 RMS 0.003193739 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06848 0.00729 0.01309 0.01347 0.01603 Eigenvalues --- 0.01659 0.01979 0.02038 0.02521 0.02744 Eigenvalues --- 0.03116 0.03416 0.03694 0.04001 0.04285 Eigenvalues --- 0.05782 0.06283 0.07502 0.08252 0.08724 Eigenvalues --- 0.09371 0.10950 0.11841 0.13760 0.14360 Eigenvalues --- 0.15719 0.17603 0.20079 0.29373 0.30823 Eigenvalues --- 0.35962 0.39981 0.40209 0.40515 0.40771 Eigenvalues --- 0.40831 0.40882 0.40929 0.40973 0.43310 Eigenvalues --- 0.44307 0.51818 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 A30 1 -0.31271 0.28538 -0.21382 0.20516 0.19508 A25 R2 R12 D9 R3 1 -0.18917 -0.18124 0.17945 -0.17790 0.17771 RFO step: Lambda0=3.289497703D-07 Lambda=-2.08468380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.03275331 RMS(Int)= 0.00136251 Iteration 2 RMS(Cart)= 0.00123705 RMS(Int)= 0.00060978 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00060977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00007 0.00000 -0.00026 -0.00026 2.03221 R2 2.61118 -0.00029 0.00000 0.00030 0.00040 2.61158 R3 2.61003 0.00016 0.00000 0.00639 0.00637 2.61640 R4 1.99825 0.00289 0.00000 0.00939 0.00926 2.00751 R5 2.02653 0.00037 0.00000 0.00183 0.00183 2.02836 R6 4.12326 0.01259 0.00000 0.14768 0.14758 4.27084 R7 4.21036 0.01085 0.00000 0.12057 0.12077 4.33112 R8 2.02346 0.00013 0.00000 0.00338 0.00338 2.02684 R9 2.02794 0.00041 0.00000 0.00176 0.00176 2.02969 R10 4.23463 0.01192 0.00000 0.10746 0.10735 4.34198 R11 2.03168 0.00012 0.00000 -0.00012 -0.00012 2.03156 R12 2.60747 0.00065 0.00000 0.00577 0.00567 2.61314 R13 2.61161 -0.00012 0.00000 -0.00049 -0.00047 2.61114 R14 1.99422 0.00380 0.00000 0.01270 0.01263 2.00685 R15 2.02720 0.00049 0.00000 0.00124 0.00124 2.02844 R16 1.99760 0.00229 0.00000 0.00930 0.00954 2.00714 R17 2.02632 0.00041 0.00000 0.00165 0.00165 2.02797 A1 2.07714 0.00011 0.00000 -0.00050 -0.00086 2.07628 A2 2.07985 -0.00020 0.00000 -0.00023 -0.00058 2.07926 A3 2.11618 -0.00034 0.00000 -0.00713 -0.00797 2.10821 A4 2.07982 0.00031 0.00000 0.00165 0.00021 2.08004 A5 2.11884 -0.00037 0.00000 -0.00879 -0.00947 2.10936 A6 1.54983 0.00017 0.00000 -0.00314 -0.00333 1.54650 A7 2.04040 -0.00117 0.00000 -0.01574 -0.01659 2.02380 A8 1.95684 0.00435 0.00000 0.07482 0.07454 2.03138 A9 1.48923 -0.00069 0.00000 -0.00024 0.00002 1.48925 A10 1.19104 -0.00461 0.00000 -0.07592 -0.07605 1.11499 A11 2.08411 -0.00022 0.00000 -0.00802 -0.00949 2.07463 A12 2.10623 -0.00041 0.00000 -0.00693 -0.00741 2.09882 A13 1.50976 0.00033 0.00000 0.01366 0.01369 1.52345 A14 2.02731 -0.00147 0.00000 -0.01218 -0.01302 2.01428 A15 2.04882 0.00537 0.00000 0.05720 0.05725 2.10607 A16 1.49748 -0.00029 0.00000 -0.00150 -0.00159 1.49589 A17 2.07542 -0.00012 0.00000 0.00058 0.00021 2.07563 A18 2.07811 -0.00032 0.00000 0.00080 0.00043 2.07854 A19 2.12036 0.00003 0.00000 -0.00937 -0.01038 2.10997 A20 2.10623 -0.00112 0.00000 -0.01374 -0.01637 2.08986 A21 2.11024 0.00033 0.00000 -0.00377 -0.00562 2.10462 A22 2.03459 -0.00042 0.00000 -0.01058 -0.01239 2.02220 A23 1.21063 -0.00499 0.00000 -0.09430 -0.09473 1.11590 A24 1.56470 -0.00048 0.00000 -0.00559 -0.00598 1.55872 A25 1.90272 0.00558 0.00000 0.08892 0.08903 1.99174 A26 1.50613 -0.00093 0.00000 -0.00478 -0.00457 1.50155 A27 2.08397 0.00039 0.00000 -0.00036 -0.00202 2.08195 A28 2.12039 -0.00041 0.00000 -0.00725 -0.00806 2.11233 A29 2.04121 -0.00121 0.00000 -0.01533 -0.01640 2.02482 A30 1.22980 -0.00541 0.00000 -0.08849 -0.08821 1.14159 D1 2.96418 -0.00174 0.00000 -0.03606 -0.03593 2.92825 D2 0.14709 0.00285 0.00000 0.04844 0.04850 0.19559 D3 -1.31522 0.00353 0.00000 0.04989 0.04966 -1.26555 D4 -0.33035 -0.00495 0.00000 -0.09560 -0.09532 -0.42568 D5 3.13574 -0.00037 0.00000 -0.01110 -0.01089 3.12485 D6 1.67343 0.00031 0.00000 -0.00965 -0.00973 1.66370 D7 -2.88694 0.00341 0.00000 0.02388 0.02368 -2.86326 D8 -0.14086 -0.00297 0.00000 -0.05714 -0.05694 -0.19780 D9 1.30805 -0.00306 0.00000 -0.04970 -0.04967 1.25838 D10 0.40782 0.00660 0.00000 0.08354 0.08320 0.49102 D11 -3.12928 0.00022 0.00000 0.00251 0.00258 -3.12670 D12 -1.68037 0.00014 0.00000 0.00995 0.00985 -1.67052 D13 1.73468 0.00261 0.00000 0.04113 0.04168 1.77636 D14 -1.71703 -0.00164 0.00000 -0.03853 -0.03760 -1.75464 D15 -0.03840 -0.00062 0.00000 -0.00464 -0.00458 -0.04298 D16 -2.03505 0.00002 0.00000 -0.00526 -0.00542 -2.04047 D17 0.07983 0.00141 0.00000 0.01167 0.01185 0.09168 D18 2.12511 0.00036 0.00000 0.00323 0.00375 2.12887 D19 -2.03664 0.00006 0.00000 -0.00342 -0.00362 -2.04026 D20 0.07773 0.00142 0.00000 0.01185 0.01212 0.08985 D21 2.12439 0.00039 0.00000 0.00319 0.00373 2.12813 D22 2.06666 -0.00014 0.00000 -0.00032 -0.00016 2.06650 D23 -0.05385 -0.00141 0.00000 -0.01292 -0.01357 -0.06741 D24 -2.10236 -0.00057 0.00000 -0.00881 -0.00908 -2.11144 D25 -2.98585 0.00219 0.00000 0.05317 0.05301 -2.93284 D26 -0.12309 -0.00301 0.00000 -0.06776 -0.06757 -0.19066 D27 0.30328 0.00546 0.00000 0.11614 0.11583 0.41911 D28 -3.11714 0.00027 0.00000 -0.00480 -0.00475 -3.12189 D29 -1.35034 0.00398 0.00000 0.06331 0.06322 -1.28712 D30 2.98238 -0.00234 0.00000 -0.03712 -0.03711 2.94528 D31 0.14085 0.00262 0.00000 0.05466 0.05470 0.19555 D32 1.64349 0.00072 0.00000 0.00023 0.00027 1.64376 D33 -0.30698 -0.00560 0.00000 -0.10021 -0.10005 -0.40703 D34 3.13467 -0.00065 0.00000 -0.00842 -0.00824 3.12643 D35 -1.70419 -0.00268 0.00000 -0.06655 -0.06612 -1.77031 D36 1.70461 0.00218 0.00000 0.04827 0.04787 1.75248 D37 -0.03709 -0.00062 0.00000 -0.00453 -0.00457 -0.04166 D38 1.72164 0.00254 0.00000 0.04523 0.04568 1.76732 D39 -1.70663 -0.00208 0.00000 -0.04124 -0.04038 -1.74700 Item Value Threshold Converged? Maximum Force 0.012595 0.000450 NO RMS Force 0.003194 0.000300 NO Maximum Displacement 0.139660 0.001800 NO RMS Displacement 0.033241 0.001200 NO Predicted change in Energy=-1.016885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364815 3.449210 5.007157 2 1 0 0.404275 2.389816 4.826564 3 6 0 -0.861016 4.086917 4.983400 4 1 0 -0.934593 5.081475 5.349438 5 1 0 -1.774472 3.523499 4.967232 6 6 0 1.542548 4.177149 5.008081 7 1 0 1.542800 5.161084 5.434993 8 1 0 2.490649 3.672467 5.012819 9 6 0 0.317788 5.550905 3.047941 10 1 0 0.299385 6.613671 3.208991 11 6 0 1.533254 4.891901 3.071081 12 1 0 1.595001 3.888346 2.729230 13 1 0 2.453879 5.443845 3.071683 14 6 0 -0.871218 4.847331 3.070378 15 1 0 -0.884605 3.838915 2.737141 16 1 0 -1.815659 5.356914 3.066432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075401 0.000000 3 C 1.381990 2.122666 0.000000 4 H 2.114216 3.051392 1.062329 0.000000 5 H 2.140949 2.460074 1.073361 1.810737 0.000000 6 C 1.384540 2.126776 2.405384 2.659052 3.381058 7 H 2.121604 3.057180 2.671348 2.480147 3.728911 8 H 2.137532 2.456185 3.377320 3.718992 4.267965 9 C 2.873649 3.628149 2.697932 2.661900 3.488783 10 H 3.640260 4.524212 3.298415 2.907205 4.116001 11 C 2.682349 3.258335 3.168200 3.364093 4.050798 12 H 2.625861 2.839407 3.339571 3.832479 4.061418 13 H 3.476897 4.075240 4.060103 4.098929 5.015953 14 C 2.689541 3.278788 2.058637 2.291933 2.483235 15 H 2.620285 2.850752 2.260031 2.893191 2.421705 16 H 3.487150 4.102420 2.489780 2.462572 2.641240 6 7 8 9 10 6 C 0.000000 7 H 1.072558 0.000000 8 H 1.074068 1.814560 0.000000 9 C 2.688752 2.711204 3.480028 0.000000 10 H 3.273960 2.934480 4.087311 1.075057 0.000000 11 C 2.064685 2.379208 2.484747 1.382816 2.122721 12 H 2.297677 2.990609 2.462431 2.120602 3.055518 13 H 2.486901 2.548578 2.628144 2.138903 2.455440 14 C 3.167033 3.393718 4.056542 1.381758 2.123554 15 H 3.341054 3.862490 4.074157 2.115008 3.053481 16 H 4.054553 4.114325 5.016979 2.142329 2.464381 11 12 13 14 15 11 C 0.000000 12 H 1.061978 0.000000 13 H 1.073402 1.809564 0.000000 14 C 2.404885 2.668009 3.378179 0.000000 15 H 2.658259 2.480112 3.719300 1.062134 0.000000 16 H 3.381047 3.728673 4.270426 1.073154 1.810971 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 -1.406367 0.007622 -0.273663 2 1 0 -1.886220 0.002946 -1.236059 3 6 0 -0.987056 1.211836 0.259200 4 1 0 -0.694487 1.252783 1.279627 5 1 0 -1.288453 2.143305 -0.180833 6 6 0 -1.000796 -1.193389 0.283145 7 1 0 -0.765080 -1.225869 1.328977 8 1 0 -1.320856 -2.124397 -0.146282 9 6 0 1.415856 -0.014864 0.267085 10 1 0 1.913061 -0.031348 1.220113 11 6 0 0.984684 -1.208018 -0.283052 12 1 0 0.667513 -1.236840 -1.296151 13 1 0 1.291738 -2.146278 0.138348 14 6 0 1.006018 1.196619 -0.255979 15 1 0 0.680496 1.243053 -1.265934 16 1 0 1.328258 2.123809 0.177773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6326095 3.9921411 2.4599007 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 232.0554802774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000005 0.005938 -0.001165 Ang= 0.69 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=4724594. 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) = -231.612363376 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0012 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 -0.001968229 -0.002931795 0.015257749 2 1 0.000253701 0.000497822 -0.003224849 3 6 0.003853892 0.003275536 -0.005552082 4 1 -0.003026760 0.002795386 0.013206524 5 1 -0.000174896 -0.000470198 0.001678084 6 6 -0.001674565 0.006340926 -0.005449148 7 1 0.002116805 -0.002008884 0.004413171 8 1 0.000175748 -0.000270074 0.001701985 9 6 -0.002216042 0.002730342 -0.014379674 10 1 -0.000038771 -0.000218618 0.002271192 11 6 -0.000205770 -0.001696780 0.015483265 12 1 0.002280822 -0.002948774 -0.013358710 13 1 0.000317975 0.000457899 -0.002393894 14 6 0.003398913 -0.003901829 0.007463541 15 1 -0.002905663 -0.002211895 -0.015569502 16 1 -0.000187161 0.000560936 -0.001547654 ------------------------------------------------------------------- Cartesian Forces: Max 0.015569502 RMS 0.005803926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008557501 RMS 0.002134620 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06765 0.00728 0.01330 0.01576 0.01593 Eigenvalues --- 0.01813 0.01988 0.02019 0.02498 0.02728 Eigenvalues --- 0.03101 0.03392 0.03660 0.04054 0.04198 Eigenvalues --- 0.05631 0.06419 0.07320 0.08059 0.08681 Eigenvalues --- 0.09255 0.10742 0.11516 0.13629 0.14207 Eigenvalues --- 0.15608 0.17514 0.19833 0.29146 0.30097 Eigenvalues --- 0.35705 0.39957 0.40262 0.40512 0.40769 Eigenvalues --- 0.40831 0.40881 0.40931 0.40972 0.43255 Eigenvalues --- 0.44260 0.51938 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 D35 1 0.31761 -0.29187 0.20266 -0.19469 0.18868 A30 D9 R2 R12 A25 1 -0.18269 0.18215 0.18212 -0.18014 0.17768 RFO step: Lambda0=8.914097161D-05 Lambda=-1.07990617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.03203547 RMS(Int)= 0.00144226 Iteration 2 RMS(Cart)= 0.00126552 RMS(Int)= 0.00078016 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00078016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03221 0.00006 0.00000 -0.00018 -0.00018 2.03204 R2 2.61158 -0.00008 0.00000 0.00584 0.00589 2.61747 R3 2.61640 0.00171 0.00000 0.00471 0.00464 2.62104 R4 2.00751 0.00263 0.00000 0.01106 0.01086 2.01837 R5 2.02836 0.00037 0.00000 0.00225 0.00225 2.03061 R6 4.27084 0.00856 0.00000 0.15407 0.15387 4.42471 R7 4.33112 0.00727 0.00000 0.12575 0.12609 4.45722 R8 2.02684 -0.00009 0.00000 0.00258 0.00258 2.02942 R9 2.02969 0.00029 0.00000 0.00249 0.00249 2.03219 R10 4.34198 0.00690 0.00000 0.10020 0.10004 4.44202 R11 2.03156 0.00012 0.00000 0.00010 0.00010 2.03166 R12 2.61314 0.00264 0.00000 0.00674 0.00670 2.61984 R13 2.61114 0.00026 0.00000 0.00639 0.00646 2.61760 R14 2.00685 0.00269 0.00000 0.01642 0.01639 2.02324 R15 2.02844 0.00051 0.00000 0.00235 0.00235 2.03078 R16 2.00714 0.00222 0.00000 0.01123 0.01150 2.01865 R17 2.02797 0.00044 0.00000 0.00232 0.00232 2.03029 A1 2.07628 0.00015 0.00000 -0.00361 -0.00428 2.07201 A2 2.07926 -0.00033 0.00000 -0.00450 -0.00511 2.07415 A3 2.10821 -0.00030 0.00000 -0.00570 -0.00692 2.10129 A4 2.08004 0.00002 0.00000 -0.00228 -0.00441 2.07562 A5 2.10936 -0.00037 0.00000 -0.01499 -0.01608 2.09329 A6 1.54650 0.00051 0.00000 0.00564 0.00535 1.55186 A7 2.02380 -0.00073 0.00000 -0.01814 -0.01943 2.00438 A8 2.03138 0.00211 0.00000 0.07669 0.07641 2.10779 A9 1.48925 -0.00003 0.00000 0.00388 0.00422 1.49348 A10 1.11499 -0.00236 0.00000 -0.07889 -0.07899 1.03600 A11 2.07463 -0.00004 0.00000 -0.00261 -0.00380 2.07083 A12 2.09882 -0.00060 0.00000 -0.01160 -0.01200 2.08681 A13 1.52345 0.00089 0.00000 0.03120 0.03119 1.55464 A14 2.01428 -0.00110 0.00000 -0.01460 -0.01516 1.99913 A15 2.10607 0.00277 0.00000 0.02374 0.02352 2.12958 A16 1.49589 -0.00007 0.00000 0.00378 0.00402 1.49991 A17 2.07563 -0.00004 0.00000 -0.00191 -0.00269 2.07293 A18 2.07854 -0.00036 0.00000 -0.00515 -0.00588 2.07266 A19 2.10997 -0.00010 0.00000 -0.00733 -0.00858 2.10139 A20 2.08986 -0.00093 0.00000 -0.01804 -0.02094 2.06892 A21 2.10462 -0.00015 0.00000 -0.01100 -0.01332 2.09130 A22 2.02220 -0.00036 0.00000 -0.01510 -0.01746 2.00474 A23 1.11590 -0.00347 0.00000 -0.07440 -0.07511 1.04079 A24 1.55872 -0.00019 0.00000 -0.00002 -0.00061 1.55810 A25 1.99174 0.00313 0.00000 0.09296 0.09304 2.08478 A26 1.50155 -0.00022 0.00000 0.00039 0.00071 1.50226 A27 2.08195 0.00021 0.00000 -0.00078 -0.00327 2.07868 A28 2.11233 -0.00050 0.00000 -0.01540 -0.01662 2.09571 A29 2.02482 -0.00078 0.00000 -0.02019 -0.02176 2.00306 A30 1.14159 -0.00295 0.00000 -0.09149 -0.09121 1.05039 D1 2.92825 -0.00100 0.00000 -0.03821 -0.03783 2.89042 D2 0.19559 0.00214 0.00000 0.06459 0.06452 0.26011 D3 -1.26555 0.00182 0.00000 0.05530 0.05509 -1.21046 D4 -0.42568 -0.00362 0.00000 -0.11322 -0.11271 -0.53839 D5 3.12485 -0.00048 0.00000 -0.01042 -0.01036 3.11448 D6 1.66370 -0.00080 0.00000 -0.01971 -0.01979 1.64391 D7 -2.86326 0.00177 0.00000 0.00293 0.00289 -2.86037 D8 -0.19780 -0.00257 0.00000 -0.06829 -0.06798 -0.26578 D9 1.25838 -0.00205 0.00000 -0.04407 -0.04409 1.21429 D10 0.49102 0.00434 0.00000 0.07797 0.07777 0.56879 D11 -3.12670 0.00000 0.00000 0.00674 0.00689 -3.11981 D12 -1.67052 0.00052 0.00000 0.03096 0.03078 -1.63974 D13 1.77636 0.00176 0.00000 0.05514 0.05553 1.83189 D14 -1.75464 -0.00116 0.00000 -0.04225 -0.04124 -1.79588 D15 -0.04298 -0.00042 0.00000 -0.00464 -0.00461 -0.04759 D16 -2.04047 0.00004 0.00000 -0.00994 -0.01038 -2.05085 D17 0.09168 0.00096 0.00000 0.01238 0.01267 0.10435 D18 2.12887 0.00047 0.00000 0.00606 0.00665 2.13552 D19 -2.04026 0.00002 0.00000 -0.01104 -0.01147 -2.05173 D20 0.08985 0.00099 0.00000 0.01280 0.01322 0.10307 D21 2.12813 0.00049 0.00000 0.00444 0.00520 2.13333 D22 2.06650 0.00000 0.00000 -0.01688 -0.01703 2.04947 D23 -0.06741 -0.00143 0.00000 -0.04223 -0.04280 -0.11021 D24 -2.11144 -0.00070 0.00000 -0.03254 -0.03264 -2.14408 D25 -2.93284 0.00159 0.00000 0.04637 0.04594 -2.88690 D26 -0.19066 -0.00261 0.00000 -0.08375 -0.08340 -0.27406 D27 0.41911 0.00434 0.00000 0.12543 0.12488 0.54399 D28 -3.12189 0.00014 0.00000 -0.00470 -0.00446 -3.12635 D29 -1.28712 0.00232 0.00000 0.06528 0.06507 -1.22205 D30 2.94528 -0.00131 0.00000 -0.04417 -0.04409 2.90119 D31 0.19555 0.00199 0.00000 0.06674 0.06660 0.26215 D32 1.64376 -0.00040 0.00000 -0.01352 -0.01347 1.63029 D33 -0.40703 -0.00403 0.00000 -0.12297 -0.12263 -0.52966 D34 3.12643 -0.00073 0.00000 -0.01206 -0.01194 3.11449 D35 -1.77031 -0.00217 0.00000 -0.06479 -0.06418 -1.83449 D36 1.75248 0.00179 0.00000 0.05845 0.05796 1.81045 D37 -0.04166 -0.00044 0.00000 -0.00478 -0.00490 -0.04656 D38 1.76732 0.00159 0.00000 0.05849 0.05906 1.82638 D39 -1.74700 -0.00150 0.00000 -0.04622 -0.04512 -1.79212 Item Value Threshold Converged? Maximum Force 0.008558 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.144370 0.001800 NO RMS Displacement 0.032390 0.001200 NO Predicted change in Energy=-6.102329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358712 3.464415 5.027621 2 1 0 0.386592 2.410595 4.815555 3 6 0 -0.860567 4.120115 4.983600 4 1 0 -0.938345 5.095471 5.411873 5 1 0 -1.773996 3.554163 4.980760 6 6 0 1.544008 4.184157 4.999275 7 1 0 1.567691 5.155421 5.456872 8 1 0 2.483208 3.660561 5.013748 9 6 0 0.315097 5.534841 3.038082 10 1 0 0.281961 6.590172 3.240650 11 6 0 1.537559 4.883155 3.091791 12 1 0 1.614155 3.903576 2.666519 13 1 0 2.448261 5.453535 3.079524 14 6 0 -0.866369 4.812522 3.071355 15 1 0 -0.884209 3.826531 2.660743 16 1 0 -1.810926 5.324213 3.054591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075308 0.000000 3 C 1.385107 2.122759 0.000000 4 H 2.119045 3.052804 1.068076 0.000000 5 H 2.135111 2.450139 1.074552 1.805492 0.000000 6 C 1.386996 2.125768 2.405479 2.676343 3.377335 7 H 2.122589 3.056199 2.681843 2.507157 3.735985 8 H 2.133576 2.448979 3.375342 3.731554 4.258662 9 C 2.871730 3.595197 2.677438 2.720120 3.472952 10 H 3.601321 4.467678 3.231784 2.904736 4.058608 11 C 2.673937 3.226398 3.148361 3.399701 4.037428 12 H 2.709945 2.890374 3.397058 3.933553 4.117933 13 H 3.481076 4.064944 4.043743 4.127610 5.004975 14 C 2.673050 3.222018 2.033750 2.358658 2.460301 15 H 2.697794 2.874547 2.341455 3.030157 2.499677 16 H 3.472611 4.052067 2.464571 2.523985 2.616213 6 7 8 9 10 6 C 0.000000 7 H 1.073923 0.000000 8 H 1.075388 1.808076 0.000000 9 C 2.679711 2.750182 3.480933 0.000000 10 H 3.236424 2.936538 4.070871 1.075108 0.000000 11 C 2.031535 2.380892 2.466355 1.386360 2.124287 12 H 2.350616 3.058651 2.514716 2.118168 3.053223 13 H 2.472739 2.552658 2.637651 2.135116 2.451686 14 C 3.149863 3.425335 4.039750 1.385176 2.123055 15 H 3.390112 3.949189 4.111408 2.121094 3.055152 16 H 4.041919 4.149036 5.004560 2.136494 2.453048 11 12 13 14 15 11 C 0.000000 12 H 1.070653 0.000000 13 H 1.074645 1.807949 0.000000 14 C 2.405053 2.672653 3.376054 0.000000 15 H 2.677166 2.499558 3.732006 1.068222 0.000000 16 H 3.377613 3.728268 4.261223 1.074381 1.804708 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 -1.406106 0.013665 -0.278733 2 1 0 -1.837238 0.021083 -1.263800 3 6 0 -0.970841 1.210342 0.266272 4 1 0 -0.760834 1.255381 1.312530 5 1 0 -1.275657 2.142188 -0.173515 6 6 0 -0.992736 -1.195033 0.261575 7 1 0 -0.811025 -1.251267 1.318519 8 1 0 -1.322717 -2.116199 -0.184545 9 6 0 1.411466 -0.011623 0.275774 10 1 0 1.851344 -0.013835 1.256773 11 6 0 0.970507 -1.211617 -0.260474 12 1 0 0.755643 -1.255333 -1.308435 13 1 0 1.290287 -2.140882 0.174346 14 6 0 0.992510 1.193333 -0.263921 15 1 0 0.763760 1.244211 -1.306123 16 1 0 1.317642 2.120251 0.171287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182768 4.0296161 2.4768449 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 232.1408060883 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000117 0.005733 0.000391 Ang= -0.66 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=4724581. 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) = -231.618103552 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0014 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 -0.001289258 -0.001629484 0.007719654 2 1 0.000151579 0.000219065 -0.001750590 3 6 0.001426791 -0.000019838 -0.003025761 4 1 -0.001605276 0.001869357 0.005250979 5 1 -0.000203433 -0.000412793 0.001067901 6 6 0.000134780 0.003625779 -0.002559418 7 1 0.001229945 -0.001165898 0.001892369 8 1 -0.000031078 0.000064661 0.000592082 9 6 -0.001462179 0.001861993 -0.006719262 10 1 -0.000053962 0.000004722 0.001247666 11 6 -0.000333510 -0.003302661 0.005024429 12 1 0.002014505 0.000090323 -0.004935007 13 1 0.000275276 0.000088597 -0.000433531 14 6 0.001179183 -0.000671125 0.003975967 15 1 -0.001240437 -0.001244728 -0.006434481 16 1 -0.000192924 0.000622027 -0.000912997 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719654 RMS 0.002583699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003588418 RMS 0.001004535 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06614 0.00726 0.01312 0.01549 0.01596 Eigenvalues --- 0.01951 0.01972 0.02159 0.02468 0.02707 Eigenvalues --- 0.03149 0.03345 0.03632 0.04040 0.04127 Eigenvalues --- 0.05443 0.06395 0.07093 0.07822 0.08642 Eigenvalues --- 0.09134 0.10471 0.11076 0.13415 0.13958 Eigenvalues --- 0.15467 0.17410 0.19504 0.28541 0.29566 Eigenvalues --- 0.35512 0.39934 0.40254 0.40508 0.40767 Eigenvalues --- 0.40830 0.40883 0.40927 0.40967 0.43202 Eigenvalues --- 0.44219 0.52015 Eigenvectors required to have negative eigenvalues: A23 A15 D35 A8 D9 1 -0.32099 0.29378 -0.20288 -0.19160 -0.18591 A10 R2 R12 R3 R13 1 0.18420 -0.18314 0.18091 0.17698 -0.17374 RFO step: Lambda0=1.406866658D-04 Lambda=-2.35106116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02145042 RMS(Int)= 0.00072909 Iteration 2 RMS(Cart)= 0.00060940 RMS(Int)= 0.00042895 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00042895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00013 0.00000 0.00054 0.00054 2.03258 R2 2.61747 0.00044 0.00000 0.01063 0.01054 2.62801 R3 2.62104 0.00196 0.00000 -0.00169 -0.00178 2.61926 R4 2.01837 0.00210 0.00000 0.00957 0.00940 2.02777 R5 2.03061 0.00039 0.00000 0.00216 0.00216 2.03277 R6 4.42471 0.00359 0.00000 0.08791 0.08770 4.51240 R7 4.45722 0.00286 0.00000 0.06084 0.06103 4.51824 R8 2.02942 -0.00022 0.00000 0.00041 0.00041 2.02983 R9 2.03219 -0.00005 0.00000 0.00150 0.00150 2.03369 R10 4.44202 0.00299 0.00000 0.07474 0.07476 4.51678 R11 2.03166 0.00024 0.00000 0.00082 0.00082 2.03248 R12 2.61984 0.00259 0.00000 0.00231 0.00241 2.62225 R13 2.61760 0.00035 0.00000 0.01184 0.01193 2.62954 R14 2.02324 -0.00027 0.00000 0.00828 0.00828 2.03152 R15 2.03078 0.00029 0.00000 0.00279 0.00279 2.03358 R16 2.01865 0.00179 0.00000 0.01087 0.01108 2.02972 R17 2.03029 0.00048 0.00000 0.00229 0.00229 2.03257 A1 2.07201 0.00008 0.00000 -0.00839 -0.00882 2.06318 A2 2.07415 -0.00026 0.00000 -0.00657 -0.00702 2.06713 A3 2.10129 -0.00015 0.00000 -0.00040 -0.00120 2.10009 A4 2.07562 -0.00054 0.00000 -0.00688 -0.00840 2.06722 A5 2.09329 0.00008 0.00000 -0.01583 -0.01670 2.07658 A6 1.55186 0.00073 0.00000 0.01752 0.01726 1.56911 A7 2.00438 -0.00017 0.00000 -0.01552 -0.01649 1.98789 A8 2.10779 0.00032 0.00000 0.04970 0.04957 2.15736 A9 1.49348 0.00027 0.00000 0.00594 0.00636 1.49984 A10 1.03600 -0.00051 0.00000 -0.05329 -0.05349 0.98251 A11 2.07083 0.00006 0.00000 0.00639 0.00617 2.07700 A12 2.08681 -0.00024 0.00000 -0.00779 -0.00778 2.07904 A13 1.55464 0.00039 0.00000 0.02737 0.02739 1.58203 A14 1.99913 -0.00065 0.00000 -0.00994 -0.01000 1.98913 A15 2.12958 0.00136 0.00000 -0.00278 -0.00307 2.12651 A16 1.49991 -0.00028 0.00000 -0.00698 -0.00692 1.49300 A17 2.07293 0.00002 0.00000 -0.00567 -0.00630 2.06663 A18 2.07266 -0.00030 0.00000 -0.01051 -0.01107 2.06159 A19 2.10139 -0.00006 0.00000 0.00049 -0.00001 2.10138 A20 2.06892 0.00059 0.00000 0.00614 0.00566 2.07458 A21 2.09130 -0.00043 0.00000 -0.01108 -0.01135 2.07995 A22 2.00474 -0.00072 0.00000 -0.01581 -0.01596 1.98878 A23 1.04079 -0.00166 0.00000 -0.03217 -0.03215 1.00865 A24 1.55810 0.00032 0.00000 0.01407 0.01374 1.57184 A25 2.08478 0.00101 0.00000 0.06698 0.06712 2.15190 A26 1.50226 -0.00002 0.00000 -0.00202 -0.00176 1.50051 A27 2.07868 -0.00051 0.00000 -0.00849 -0.01043 2.06825 A28 2.09571 -0.00006 0.00000 -0.01680 -0.01777 2.07794 A29 2.00306 -0.00006 0.00000 -0.01507 -0.01619 1.98686 A30 1.05039 -0.00086 0.00000 -0.06518 -0.06515 0.98523 D1 2.89042 -0.00021 0.00000 -0.02584 -0.02553 2.86489 D2 0.26011 0.00119 0.00000 0.06111 0.06085 0.32096 D3 -1.21046 0.00046 0.00000 0.04285 0.04269 -1.16777 D4 -0.53839 -0.00158 0.00000 -0.08723 -0.08682 -0.62521 D5 3.11448 -0.00018 0.00000 -0.00029 -0.00045 3.11404 D6 1.64391 -0.00091 0.00000 -0.01854 -0.01860 1.62531 D7 -2.86037 0.00068 0.00000 -0.01824 -0.01813 -2.87849 D8 -0.26578 -0.00115 0.00000 -0.04376 -0.04370 -0.30948 D9 1.21429 -0.00123 0.00000 -0.03563 -0.03578 1.17851 D10 0.56879 0.00200 0.00000 0.04352 0.04360 0.61238 D11 -3.11981 0.00016 0.00000 0.01800 0.01802 -3.10178 D12 -1.63974 0.00008 0.00000 0.02613 0.02594 -1.61379 D13 1.83189 0.00063 0.00000 0.04698 0.04695 1.87884 D14 -1.79588 -0.00063 0.00000 -0.03594 -0.03542 -1.83130 D15 -0.04759 -0.00021 0.00000 -0.01021 -0.01017 -0.05776 D16 -2.05085 0.00048 0.00000 0.00160 0.00124 -2.04961 D17 0.10435 0.00045 0.00000 0.02393 0.02426 0.12862 D18 2.13552 0.00049 0.00000 0.01967 0.01993 2.15545 D19 -2.05173 0.00052 0.00000 0.00136 0.00071 -2.05102 D20 0.10307 0.00049 0.00000 0.02453 0.02514 0.12822 D21 2.13333 0.00060 0.00000 0.01934 0.01961 2.15294 D22 2.04947 0.00001 0.00000 -0.02750 -0.02759 2.02188 D23 -0.11021 -0.00090 0.00000 -0.05462 -0.05468 -0.16489 D24 -2.14408 -0.00025 0.00000 -0.03740 -0.03746 -2.18154 D25 -2.88690 0.00049 0.00000 0.00993 0.00988 -2.87702 D26 -0.27406 -0.00086 0.00000 -0.03751 -0.03754 -0.31160 D27 0.54399 0.00189 0.00000 0.07286 0.07272 0.61671 D28 -3.12635 0.00055 0.00000 0.02542 0.02530 -3.10105 D29 -1.22205 0.00096 0.00000 0.05316 0.05302 -1.16903 D30 2.90119 -0.00029 0.00000 -0.03342 -0.03325 2.86794 D31 0.26215 0.00112 0.00000 0.06007 0.05977 0.32192 D32 1.63029 -0.00039 0.00000 -0.00897 -0.00887 1.62142 D33 -0.52966 -0.00163 0.00000 -0.09555 -0.09514 -0.62480 D34 3.11449 -0.00023 0.00000 -0.00206 -0.00212 3.11237 D35 -1.83449 -0.00104 0.00000 -0.02712 -0.02733 -1.86181 D36 1.81045 0.00018 0.00000 0.01706 0.01680 1.82724 D37 -0.04656 -0.00024 0.00000 -0.01062 -0.01083 -0.05739 D38 1.82638 0.00058 0.00000 0.05311 0.05319 1.87958 D39 -1.79212 -0.00074 0.00000 -0.03622 -0.03572 -1.82784 Item Value Threshold Converged? Maximum Force 0.003588 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.094599 0.001800 NO RMS Displacement 0.021576 0.001200 NO Predicted change in Energy=-1.217532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355052 3.475181 5.047328 2 1 0 0.376270 2.426098 4.810944 3 6 0 -0.864259 4.140307 4.977405 4 1 0 -0.950861 5.099818 5.449924 5 1 0 -1.773153 3.565072 4.989325 6 6 0 1.543857 4.186348 5.001168 7 1 0 1.589217 5.155484 5.462143 8 1 0 2.476365 3.649447 5.019465 9 6 0 0.314719 5.521552 3.024994 10 1 0 0.273817 6.570229 3.260362 11 6 0 1.542191 4.877671 3.090262 12 1 0 1.646998 3.912296 2.628996 13 1 0 2.443738 5.465212 3.083510 14 6 0 -0.867842 4.790313 3.080543 15 1 0 -0.896023 3.824863 2.610684 16 1 0 -1.807252 5.313552 3.055505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075594 0.000000 3 C 1.390684 2.122530 0.000000 4 H 2.122955 3.052598 1.073050 0.000000 5 H 2.130892 2.439078 1.075697 1.801044 0.000000 6 C 1.386054 2.120831 2.408673 2.694332 3.374711 7 H 2.125713 3.056935 2.699092 2.540717 3.749466 8 H 2.128642 2.439357 3.376756 3.746299 4.250462 9 C 2.877342 3.574247 2.666408 2.767641 3.470679 10 H 3.574797 4.425904 3.185588 2.907942 4.026210 11 C 2.684471 3.214083 3.145793 3.439864 4.039908 12 H 2.776423 2.929920 3.445783 4.014563 4.170029 13 H 3.489902 4.061363 4.035474 4.154122 5.002482 14 C 2.663322 3.183020 2.005144 2.390952 2.442181 15 H 2.761286 2.901107 2.387861 3.112845 2.548486 16 H 3.467351 4.023273 2.441196 2.551927 2.607298 6 7 8 9 10 6 C 0.000000 7 H 1.074141 0.000000 8 H 1.076183 1.803093 0.000000 9 C 2.683061 2.774535 3.486461 0.000000 10 H 3.213456 2.929099 4.059142 1.075543 0.000000 11 C 2.032116 2.388558 2.470433 1.387635 2.121899 12 H 2.390177 3.094443 2.543872 2.126379 3.057590 13 H 2.474407 2.546376 2.654428 2.130568 2.441494 14 C 3.141634 3.441294 4.030473 1.391490 2.122220 15 H 3.434836 4.009712 4.148012 2.125159 3.054118 16 H 4.035607 4.165680 4.997575 2.132359 2.439683 11 12 13 14 15 11 C 0.000000 12 H 1.075035 0.000000 13 H 1.076122 1.803587 0.000000 14 C 2.411635 2.701708 3.379653 0.000000 15 H 2.698756 2.544589 3.750775 1.074084 0.000000 16 H 3.377864 3.751969 4.253786 1.075591 1.801221 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 -1.410557 -0.026870 -0.279056 2 1 0 -1.804595 -0.026072 -1.279874 3 6 0 -0.993227 1.183410 0.264137 4 1 0 -0.845587 1.243504 1.325281 5 1 0 -1.337202 2.100481 -0.180595 6 6 0 -0.958544 -1.224979 0.251382 7 1 0 -0.794386 -1.296655 1.310483 8 1 0 -1.264486 -2.149276 -0.207143 9 6 0 1.411718 0.031986 0.278076 10 1 0 1.806135 0.050894 1.278511 11 6 0 1.010277 -1.186664 -0.250383 12 1 0 0.850249 -1.265143 -1.310539 13 1 0 1.356810 -2.096709 0.207624 14 6 0 0.940730 1.223930 -0.263851 15 1 0 0.786195 1.278597 -1.325353 16 1 0 1.244485 2.155503 0.179773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978211 4.0387918 2.4762825 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 231.9005884620 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000381 0.003925 -0.015086 Ang= 1.79 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=4724663. 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) = -231.619354130 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002624419 -0.000466908 0.000791279 2 1 0.000236639 -0.000095054 -0.000138594 3 6 -0.001413765 0.000614789 -0.003455829 4 1 -0.000690770 0.000962882 0.000326872 5 1 -0.000222515 -0.000154939 0.000468222 6 6 -0.000108965 -0.001081802 0.003084870 7 1 0.000081440 -0.000289915 0.000280241 8 1 -0.000076243 0.000341972 -0.000489327 9 6 0.002945053 0.000008541 -0.000393752 10 1 0.000295333 0.000195280 0.000095912 11 6 -0.002095936 0.000677047 -0.003766699 12 1 0.000122720 0.000785423 0.000147672 13 1 -0.000123163 -0.000256208 0.000724197 14 6 -0.000922684 -0.001433963 0.003172099 15 1 -0.000493818 -0.000172381 -0.000264489 16 1 -0.000157745 0.000365236 -0.000582673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766699 RMS 0.001276729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002732869 RMS 0.000663924 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06994 0.00669 0.01287 0.01532 0.01592 Eigenvalues --- 0.01938 0.01964 0.02095 0.02455 0.02690 Eigenvalues --- 0.03248 0.03408 0.03666 0.04001 0.04229 Eigenvalues --- 0.05282 0.06375 0.06890 0.07643 0.08617 Eigenvalues --- 0.09064 0.10258 0.10916 0.13202 0.13721 Eigenvalues --- 0.15352 0.17332 0.19271 0.27908 0.29378 Eigenvalues --- 0.35325 0.39922 0.40238 0.40504 0.40765 Eigenvalues --- 0.40826 0.40880 0.40925 0.40964 0.43177 Eigenvalues --- 0.44194 0.52000 Eigenvectors required to have negative eigenvalues: A23 A15 A8 A10 D35 1 -0.29958 0.28361 -0.20042 0.19547 -0.19354 R2 A30 A25 R12 D12 1 -0.18817 0.18497 -0.18252 0.18238 -0.17726 RFO step: Lambda0=1.513170358D-04 Lambda=-3.09747862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391680 RMS(Int)= 0.00029276 Iteration 2 RMS(Cart)= 0.00038838 RMS(Int)= 0.00010440 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00013 0.00000 0.00046 0.00046 2.03304 R2 2.62801 0.00273 0.00000 0.00011 0.00009 2.62810 R3 2.61926 -0.00078 0.00000 0.00326 0.00323 2.62250 R4 2.02777 0.00117 0.00000 0.00490 0.00495 2.03272 R5 2.03277 0.00028 0.00000 0.00122 0.00122 2.03399 R6 4.51240 -0.00084 0.00000 -0.00994 -0.00995 4.50245 R7 4.51824 -0.00030 0.00000 -0.02221 -0.02228 4.49596 R8 2.02983 -0.00014 0.00000 -0.00008 -0.00008 2.02975 R9 2.03369 -0.00024 0.00000 -0.00091 -0.00091 2.03278 R10 4.51678 0.00198 0.00000 0.03293 0.03301 4.54979 R11 2.03248 0.00020 0.00000 0.00054 0.00054 2.03302 R12 2.62225 -0.00194 0.00000 0.00104 0.00106 2.62331 R13 2.62954 0.00189 0.00000 -0.00102 -0.00100 2.62854 R14 2.03152 -0.00126 0.00000 -0.00771 -0.00776 2.02377 R15 2.03358 -0.00025 0.00000 -0.00040 -0.00040 2.03318 R16 2.02972 0.00049 0.00000 0.00518 0.00517 2.03489 R17 2.03257 0.00033 0.00000 0.00104 0.00104 2.03362 A1 2.06318 -0.00008 0.00000 -0.00485 -0.00481 2.05837 A2 2.06713 0.00001 0.00000 -0.00056 -0.00056 2.06657 A3 2.10009 0.00002 0.00000 0.00151 0.00137 2.10147 A4 2.06722 -0.00023 0.00000 0.00056 0.00072 2.06795 A5 2.07658 0.00000 0.00000 -0.00319 -0.00320 2.07339 A6 1.56911 0.00038 0.00000 0.02505 0.02488 1.59399 A7 1.98789 0.00003 0.00000 -0.00163 -0.00174 1.98614 A8 2.15736 0.00020 0.00000 -0.01624 -0.01635 2.14102 A9 1.49984 -0.00024 0.00000 -0.00334 -0.00323 1.49660 A10 0.98251 -0.00031 0.00000 0.01233 0.01205 0.99456 A11 2.07700 -0.00006 0.00000 -0.00167 -0.00161 2.07539 A12 2.07904 0.00040 0.00000 0.00059 0.00061 2.07965 A13 1.58203 -0.00062 0.00000 -0.01510 -0.01530 1.56673 A14 1.98913 -0.00015 0.00000 -0.00193 -0.00199 1.98714 A15 2.12651 0.00007 0.00000 0.02212 0.02216 2.14867 A16 1.49300 0.00037 0.00000 -0.00081 -0.00071 1.49229 A17 2.06663 -0.00029 0.00000 -0.00479 -0.00483 2.06181 A18 2.06159 0.00031 0.00000 0.00029 0.00029 2.06188 A19 2.10138 -0.00001 0.00000 0.00051 0.00044 2.10182 A20 2.07458 0.00095 0.00000 0.00870 0.00879 2.08336 A21 2.07995 -0.00014 0.00000 -0.00500 -0.00498 2.07497 A22 1.98878 -0.00024 0.00000 -0.00523 -0.00527 1.98351 A23 1.00865 0.00186 0.00000 -0.01818 -0.01819 0.99045 A24 1.57184 0.00093 0.00000 0.02773 0.02768 1.59952 A25 2.15190 0.00020 0.00000 -0.00729 -0.00742 2.14448 A26 1.50051 -0.00011 0.00000 -0.00326 -0.00317 1.49734 A27 2.06825 -0.00067 0.00000 -0.00841 -0.00830 2.05995 A28 2.07794 -0.00003 0.00000 -0.00146 -0.00153 2.07641 A29 1.98686 0.00012 0.00000 -0.00041 -0.00056 1.98630 A30 0.98523 -0.00011 0.00000 0.00686 0.00658 0.99181 D1 2.86489 0.00027 0.00000 0.00047 0.00049 2.86539 D2 0.32096 0.00062 0.00000 0.00860 0.00851 0.32946 D3 -1.16777 0.00068 0.00000 -0.00165 -0.00164 -1.16941 D4 -0.62521 0.00014 0.00000 -0.01206 -0.01213 -0.63734 D5 3.11404 0.00049 0.00000 -0.00394 -0.00411 3.10992 D6 1.62531 0.00055 0.00000 -0.01419 -0.01427 1.61105 D7 -2.87849 0.00022 0.00000 -0.00205 -0.00211 -2.88060 D8 -0.30948 0.00054 0.00000 -0.00835 -0.00834 -0.31782 D9 1.17851 0.00060 0.00000 -0.01773 -0.01774 1.16078 D10 0.61238 0.00037 0.00000 0.01136 0.01140 0.62379 D11 -3.10178 0.00069 0.00000 0.00506 0.00517 -3.09661 D12 -1.61379 0.00075 0.00000 -0.00432 -0.00423 -1.61802 D13 1.87884 0.00040 0.00000 0.00363 0.00334 1.88217 D14 -1.83130 0.00008 0.00000 -0.00467 -0.00483 -1.83613 D15 -0.05776 -0.00011 0.00000 -0.01995 -0.01991 -0.07767 D16 -2.04961 0.00008 0.00000 0.03065 0.03073 -2.01888 D17 0.12862 0.00019 0.00000 0.04414 0.04398 0.17260 D18 2.15545 0.00010 0.00000 0.03578 0.03576 2.19122 D19 -2.05102 0.00021 0.00000 0.03656 0.03658 -2.01444 D20 0.12822 0.00019 0.00000 0.04465 0.04471 0.17293 D21 2.15294 0.00031 0.00000 0.04012 0.04009 2.19303 D22 2.02188 -0.00042 0.00000 0.02014 0.01997 2.04185 D23 -0.16489 0.00009 0.00000 0.02383 0.02392 -0.14097 D24 -2.18154 0.00002 0.00000 0.02201 0.02195 -2.15959 D25 -2.87702 -0.00049 0.00000 0.00217 0.00210 -2.87493 D26 -0.31160 0.00051 0.00000 -0.00235 -0.00234 -0.31394 D27 0.61671 -0.00058 0.00000 0.01479 0.01478 0.63150 D28 -3.10105 0.00042 0.00000 0.01026 0.01034 -3.09071 D29 -1.16903 0.00011 0.00000 0.00053 0.00046 -1.16856 D30 2.86794 -0.00049 0.00000 -0.00623 -0.00616 2.86178 D31 0.32192 0.00050 0.00000 0.01231 0.01224 0.33417 D32 1.62142 0.00008 0.00000 -0.01306 -0.01323 1.60818 D33 -0.62480 -0.00052 0.00000 -0.01982 -0.01986 -0.64466 D34 3.11237 0.00048 0.00000 -0.00127 -0.00145 3.11091 D35 -1.86181 0.00041 0.00000 -0.01179 -0.01161 -1.87343 D36 1.82724 -0.00055 0.00000 -0.00726 -0.00717 1.82007 D37 -0.05739 -0.00012 0.00000 -0.02038 -0.02051 -0.07790 D38 1.87958 0.00079 0.00000 0.00632 0.00604 1.88561 D39 -1.82784 -0.00019 0.00000 -0.01147 -0.01159 -1.83944 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.073936 0.001800 NO RMS Displacement 0.023887 0.001200 NO Predicted change in Energy=-8.152473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363420 3.477122 5.052091 2 1 0 0.401042 2.429638 4.809635 3 6 0 -0.867066 4.120391 4.973051 4 1 0 -0.976772 5.078266 5.450031 5 1 0 -1.764331 3.525947 4.980998 6 6 0 1.542254 4.208004 5.006748 7 1 0 1.571428 5.175776 5.471778 8 1 0 2.483075 3.686889 5.027395 9 6 0 0.321583 5.518832 3.019919 10 1 0 0.304143 6.567497 3.259508 11 6 0 1.538080 4.853084 3.083222 12 1 0 1.635204 3.891550 2.621799 13 1 0 2.446797 5.429073 3.075821 14 6 0 -0.873504 4.810402 3.088256 15 1 0 -0.919694 3.848411 2.606616 16 1 0 -1.802826 5.352560 3.065691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075836 0.000000 3 C 1.390732 2.119776 0.000000 4 H 2.125590 3.053475 1.075671 0.000000 5 H 2.129498 2.433125 1.076342 1.802758 0.000000 6 C 1.387766 2.122217 2.411147 2.701730 3.376295 7 H 2.126228 3.057697 2.703482 2.550157 3.753676 8 H 2.130153 2.441919 3.378509 3.753011 4.250708 9 C 2.880981 3.571067 2.680158 2.790209 3.488332 10 H 3.573134 4.419747 3.208783 2.942269 4.061175 11 C 2.673863 3.185349 3.145316 3.460776 4.033456 12 H 2.774077 2.906367 3.441237 4.028599 4.154074 13 H 3.472206 4.023411 4.036560 4.181001 4.998519 14 C 2.676614 3.202445 2.007140 2.379159 2.454765 15 H 2.786500 2.934374 2.382595 3.098517 2.540686 16 H 3.486499 4.054855 2.455995 2.538244 2.646960 6 7 8 9 10 6 C 0.000000 7 H 1.074098 0.000000 8 H 1.075701 1.801488 0.000000 9 C 2.675032 2.773339 3.472467 0.000000 10 H 3.186373 2.904657 4.021327 1.075827 0.000000 11 C 2.028817 2.410485 2.456184 1.388197 2.119643 12 H 2.407647 3.126609 2.558841 2.128884 3.055992 13 H 2.457171 2.563404 2.616326 2.127843 2.433252 14 C 3.143149 3.434001 4.035984 1.390963 2.122160 15 H 3.457040 4.022031 4.179127 2.121767 3.052454 16 H 4.033271 4.148023 4.999169 2.131398 2.439868 11 12 13 14 15 11 C 0.000000 12 H 1.070931 0.000000 13 H 1.075911 1.796885 0.000000 14 C 2.411967 2.712100 3.377471 0.000000 15 H 2.697624 2.555307 3.748587 1.076818 0.000000 16 H 3.378081 3.761867 4.250324 1.076143 1.803646 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 -1.412428 -0.023435 -0.278684 2 1 0 -1.797679 -0.036357 -1.283093 3 6 0 -0.991026 1.195410 0.241869 4 1 0 -0.850518 1.278093 1.305114 5 1 0 -1.333354 2.103864 -0.222927 6 6 0 -0.961796 -1.215385 0.270933 7 1 0 -0.805378 -1.271522 1.332096 8 1 0 -1.267414 -2.146046 -0.173590 9 6 0 1.414225 0.013552 0.276939 10 1 0 1.802580 0.006326 1.280200 11 6 0 0.993234 -1.190597 -0.270678 12 1 0 0.837745 -1.260899 -1.327926 13 1 0 1.324819 -2.110147 0.178836 14 6 0 0.957050 1.220913 -0.240793 15 1 0 0.817575 1.294234 -1.306019 16 1 0 1.276074 2.139700 0.219793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936221 4.0347554 2.4732132 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 231.7970015531 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000127 0.000685 0.004047 Ang= 0.47 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=4724663. 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) = -231.619232588 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001717772 -0.000165169 -0.000811173 2 1 0.000666116 -0.000081222 0.000237249 3 6 -0.001262975 0.003615771 -0.000389379 4 1 -0.000344711 -0.000935654 0.000144266 5 1 0.000000535 0.000420427 -0.000377189 6 6 -0.000736683 -0.003178907 0.001373494 7 1 -0.000026559 0.000502616 -0.001123232 8 1 0.000107656 -0.000250745 0.000201242 9 6 0.001986748 0.000182866 0.001528853 10 1 0.000211288 0.000125936 -0.000160049 11 6 -0.000517201 0.005747737 -0.000479993 12 1 -0.000576392 -0.002673077 0.000065444 13 1 0.000150420 0.000216538 -0.000111948 14 6 -0.000449948 -0.004661495 -0.001190771 15 1 -0.000951338 0.001349217 0.000638303 16 1 0.000025272 -0.000214839 0.000454882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747737 RMS 0.001504858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512740 RMS 0.000847287 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06382 0.00165 0.01305 0.01530 0.01595 Eigenvalues --- 0.01937 0.01969 0.02450 0.02691 0.02843 Eigenvalues --- 0.03312 0.03469 0.03676 0.04078 0.04387 Eigenvalues --- 0.05659 0.06473 0.06972 0.07694 0.08604 Eigenvalues --- 0.09045 0.10372 0.10920 0.13231 0.13676 Eigenvalues --- 0.15265 0.17321 0.19255 0.28048 0.29399 Eigenvalues --- 0.36136 0.39917 0.40217 0.40503 0.40765 Eigenvalues --- 0.40825 0.40893 0.40932 0.40965 0.43182 Eigenvalues --- 0.44183 0.52004 Eigenvectors required to have negative eigenvalues: D33 A15 A23 D38 D13 1 0.23427 0.23180 -0.22395 -0.21581 -0.19776 R10 A30 D30 A25 A10 1 -0.19615 0.19469 0.18985 -0.18895 0.18352 RFO step: Lambda0=3.202979309D-04 Lambda=-6.70858333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04920228 RMS(Int)= 0.00158287 Iteration 2 RMS(Cart)= 0.00210137 RMS(Int)= 0.00070992 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00070992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00005 0.00000 -0.00039 -0.00039 2.03265 R2 2.62810 0.00232 0.00000 0.00466 0.00493 2.63303 R3 2.62250 -0.00151 0.00000 -0.00462 -0.00480 2.61769 R4 2.03272 -0.00123 0.00000 -0.00229 -0.00202 2.03070 R5 2.03399 -0.00024 0.00000 -0.00170 -0.00170 2.03229 R6 4.50245 -0.00061 0.00000 0.00430 0.00408 4.50653 R7 4.49596 0.00007 0.00000 0.00969 0.00949 4.50545 R8 2.02975 -0.00003 0.00000 0.00027 0.00027 2.03002 R9 2.03278 0.00022 0.00000 0.00007 0.00007 2.03285 R10 4.54979 -0.00024 0.00000 -0.01011 -0.00972 4.54007 R11 2.03302 0.00008 0.00000 -0.00067 -0.00067 2.03235 R12 2.62331 -0.00174 0.00000 -0.00397 -0.00422 2.61909 R13 2.62854 0.00229 0.00000 0.00370 0.00389 2.63243 R14 2.02377 0.00351 0.00000 -0.00101 -0.00159 2.02218 R15 2.03318 0.00024 0.00000 0.00020 0.00020 2.03338 R16 2.03489 -0.00174 0.00000 -0.00180 -0.00149 2.03340 R17 2.03362 -0.00014 0.00000 -0.00202 -0.00202 2.03159 A1 2.05837 0.00040 0.00000 0.00765 0.00772 2.06609 A2 2.06657 -0.00063 0.00000 0.00797 0.00778 2.07435 A3 2.10147 0.00029 0.00000 -0.00897 -0.00912 2.09234 A4 2.06795 0.00087 0.00000 -0.02157 -0.02068 2.04726 A5 2.07339 -0.00033 0.00000 0.01397 0.01417 2.08756 A6 1.59399 -0.00060 0.00000 -0.05723 -0.05783 1.53616 A7 1.98614 -0.00047 0.00000 0.01064 0.00987 1.99601 A8 2.14102 0.00073 0.00000 0.02058 0.01789 2.15891 A9 1.49660 -0.00047 0.00000 0.04248 0.04317 1.53977 A10 0.99456 -0.00078 0.00000 -0.00914 -0.01135 0.98322 A11 2.07539 -0.00018 0.00000 0.00089 0.00103 2.07642 A12 2.07965 0.00032 0.00000 0.00292 0.00329 2.08294 A13 1.56673 0.00058 0.00000 0.03178 0.03063 1.59736 A14 1.98714 0.00013 0.00000 0.00573 0.00532 1.99246 A15 2.14867 -0.00153 0.00000 -0.02758 -0.02712 2.12155 A16 1.49229 0.00060 0.00000 -0.02293 -0.02273 1.46956 A17 2.06181 -0.00040 0.00000 0.00858 0.00851 2.07032 A18 2.06188 0.00027 0.00000 0.00896 0.00909 2.07097 A19 2.10182 0.00025 0.00000 -0.01334 -0.01360 2.08822 A20 2.08336 -0.00143 0.00000 0.00960 0.00960 2.09296 A21 2.07497 0.00076 0.00000 0.00233 0.00252 2.07749 A22 1.98351 0.00085 0.00000 -0.00117 -0.00129 1.98222 A23 0.99045 0.00175 0.00000 0.03102 0.03006 1.02051 A24 1.59952 -0.00061 0.00000 -0.04730 -0.04805 1.55147 A25 2.14448 0.00053 0.00000 0.01642 0.01363 2.15811 A26 1.49734 -0.00025 0.00000 0.04036 0.04101 1.53835 A27 2.05995 0.00119 0.00000 -0.03060 -0.02965 2.03030 A28 2.07641 -0.00066 0.00000 0.01773 0.01791 2.09432 A29 1.98630 -0.00053 0.00000 0.01466 0.01389 2.00019 A30 0.99181 -0.00051 0.00000 -0.00673 -0.00891 0.98290 D1 2.86539 -0.00009 0.00000 0.01975 0.01952 2.88491 D2 0.32946 -0.00007 0.00000 0.01087 0.01047 0.33994 D3 -1.16941 0.00079 0.00000 -0.00594 -0.00602 -1.17544 D4 -0.63734 -0.00002 0.00000 0.04186 0.04126 -0.59609 D5 3.10992 0.00000 0.00000 0.03297 0.03221 -3.14105 D6 1.61105 0.00086 0.00000 0.01617 0.01571 1.62676 D7 -2.88060 -0.00033 0.00000 0.02385 0.02347 -2.85713 D8 -0.31782 0.00022 0.00000 0.04348 0.04351 -0.27431 D9 1.16078 0.00121 0.00000 0.03485 0.03450 1.19528 D10 0.62379 -0.00061 0.00000 0.00173 0.00167 0.62545 D11 -3.09661 -0.00006 0.00000 0.02136 0.02171 -3.07491 D12 -1.61802 0.00093 0.00000 0.01273 0.01270 -1.60532 D13 1.88217 0.00047 0.00000 -0.01426 -0.01488 1.86729 D14 -1.83613 0.00047 0.00000 -0.00397 -0.00415 -1.84028 D15 -0.07767 -0.00007 0.00000 0.07159 0.07228 -0.00539 D16 -2.01888 -0.00071 0.00000 -0.09636 -0.09678 -2.11566 D17 0.17260 0.00029 0.00000 -0.16010 -0.16065 0.01195 D18 2.19122 -0.00043 0.00000 -0.11388 -0.11310 2.07812 D19 -2.01444 -0.00104 0.00000 -0.09103 -0.09128 -2.10572 D20 0.17293 0.00027 0.00000 -0.16080 -0.16099 0.01194 D21 2.19303 -0.00042 0.00000 -0.11172 -0.11103 2.08200 D22 2.04185 -0.00084 0.00000 -0.04897 -0.04978 1.99207 D23 -0.14097 -0.00038 0.00000 -0.06284 -0.06254 -0.20351 D24 -2.15959 -0.00060 0.00000 -0.04786 -0.04858 -2.20818 D25 -2.87493 -0.00050 0.00000 0.01408 0.01351 -2.86141 D26 -0.31394 0.00010 0.00000 0.03376 0.03380 -0.28015 D27 0.63150 -0.00091 0.00000 -0.00067 -0.00081 0.63069 D28 -3.09071 -0.00031 0.00000 0.01901 0.01947 -3.07123 D29 -1.16856 0.00022 0.00000 0.00345 0.00350 -1.16506 D30 2.86178 -0.00057 0.00000 0.03122 0.03099 2.89277 D31 0.33417 -0.00040 0.00000 0.02328 0.02293 0.35710 D32 1.60818 0.00049 0.00000 0.01813 0.01771 1.62590 D33 -0.64466 -0.00030 0.00000 0.04590 0.04520 -0.59946 D34 3.11091 -0.00013 0.00000 0.03795 0.03714 -3.13513 D35 -1.87343 0.00105 0.00000 0.00566 0.00683 -1.86660 D36 1.82007 0.00045 0.00000 -0.01392 -0.01338 1.80669 D37 -0.07790 -0.00007 0.00000 0.07214 0.07252 -0.00538 D38 1.88561 0.00059 0.00000 -0.01118 -0.01184 1.87377 D39 -1.83944 0.00035 0.00000 -0.00153 -0.00177 -1.84121 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.160604 0.001800 NO RMS Displacement 0.049589 0.001200 NO Predicted change in Energy=-2.174928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345782 3.466192 5.048291 2 1 0 0.351533 2.416075 4.815481 3 6 0 -0.864850 4.152706 4.981468 4 1 0 -0.907456 5.122697 5.441983 5 1 0 -1.789291 3.604255 5.015936 6 6 0 1.539876 4.166987 5.005030 7 1 0 1.596653 5.128128 5.481447 8 1 0 2.469088 3.625072 4.994823 9 6 0 0.304359 5.532207 3.021184 10 1 0 0.256807 6.580971 3.254590 11 6 0 1.533012 4.893709 3.081450 12 1 0 1.661471 3.938500 2.616509 13 1 0 2.429948 5.487859 3.099000 14 6 0 -0.866681 4.780300 3.082870 15 1 0 -0.834706 3.808554 2.621869 16 1 0 -1.822714 5.269230 3.030628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075630 0.000000 3 C 1.393341 2.126741 0.000000 4 H 2.114144 3.050141 1.074603 0.000000 5 H 2.139777 2.456641 1.075443 1.806879 0.000000 6 C 1.385224 2.124566 2.404884 2.663409 3.376410 7 H 2.124696 3.057624 2.694518 2.504426 3.742126 8 H 2.129913 2.444970 3.375459 3.720737 4.258483 9 C 2.894701 3.596109 2.666980 2.737967 3.475543 10 H 3.595431 4.448788 3.183817 2.875197 4.018668 11 C 2.704770 3.246756 3.147840 3.403004 4.054950 12 H 2.804938 2.978119 3.467162 3.998126 4.216246 13 H 3.497231 4.086805 4.022688 4.094042 5.002458 14 C 2.657034 3.174200 1.999637 2.384179 2.443569 15 H 2.719980 2.856238 2.384755 3.112123 2.585445 16 H 3.467605 4.006687 2.443338 2.583369 2.591274 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.075737 1.804750 0.000000 9 C 2.706653 2.808237 3.495492 0.000000 10 H 3.246171 2.977387 4.081659 1.075475 0.000000 11 C 2.056290 2.412258 2.479249 1.385965 2.122623 12 H 2.402504 3.102787 2.531178 2.131998 3.059882 13 H 2.483925 2.549479 2.658130 2.127475 2.437549 14 C 3.140441 3.455745 4.014657 1.393020 2.129349 15 H 3.383279 3.978690 4.071810 2.104258 3.045986 16 H 4.052186 4.209334 4.998088 2.143288 2.468852 11 12 13 14 15 11 C 0.000000 12 H 1.070092 0.000000 13 H 1.076019 1.795514 0.000000 14 C 2.402372 2.705120 3.371745 0.000000 15 H 2.644781 2.499563 3.702120 1.076028 0.000000 16 H 3.377054 3.752583 4.258827 1.075072 1.810198 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 -1.416988 -0.035602 -0.282613 2 1 0 -1.817053 -0.025736 -1.281027 3 6 0 -1.000705 1.171088 0.275963 4 1 0 -0.834590 1.191513 1.337452 5 1 0 -1.358483 2.098277 -0.135005 6 6 0 -0.960196 -1.233224 0.242637 7 1 0 -0.810054 -1.312561 1.303368 8 1 0 -1.237403 -2.157353 -0.233128 9 6 0 1.420771 0.053412 0.281737 10 1 0 1.818679 0.085318 1.280385 11 6 0 1.037376 -1.171460 -0.241326 12 1 0 0.885105 -1.277669 -1.295190 13 1 0 1.377402 -2.073158 0.237360 14 6 0 0.920438 1.227816 -0.275890 15 1 0 0.753504 1.218046 -1.338845 16 1 0 1.218724 2.181137 0.121581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6166756 4.0017703 2.4703501 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 231.7053394925 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: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000581 -0.001021 -0.009198 Ang= 1.06 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=4724609. 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) = -231.619132822 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005198532 0.000562355 0.000273046 2 1 0.000496755 0.000160445 -0.000656555 3 6 -0.000513802 0.004880405 -0.005834753 4 1 -0.002599268 -0.000371313 0.000833550 5 1 0.000106408 -0.000315880 0.000454883 6 6 -0.002234879 -0.004110278 0.004589356 7 1 0.000122247 0.000199465 -0.001404137 8 1 0.000017821 0.000099288 0.000288336 9 6 0.005786790 -0.000967608 0.001476835 10 1 0.000227912 0.000024568 0.000278100 11 6 -0.001140848 0.007858875 -0.002998764 12 1 -0.001347191 -0.002810172 -0.000581454 13 1 0.000060754 0.000094674 0.000298736 14 6 -0.000028590 -0.006637594 0.003699996 15 1 -0.004215921 0.000830472 -0.000202050 16 1 0.000063281 0.000502298 -0.000515125 ------------------------------------------------------------------- Cartesian Forces: Max 0.007858875 RMS 0.002641576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004621349 RMS 0.001299220 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06673 0.00617 0.01313 0.01537 0.01596 Eigenvalues --- 0.01955 0.01967 0.02481 0.02687 0.03044 Eigenvalues --- 0.03296 0.03525 0.03772 0.04296 0.04629 Eigenvalues --- 0.05943 0.06456 0.06924 0.07649 0.08628 Eigenvalues --- 0.09066 0.10468 0.11005 0.13280 0.13745 Eigenvalues --- 0.15284 0.17389 0.19319 0.28008 0.29484 Eigenvalues --- 0.36372 0.39928 0.40261 0.40503 0.40766 Eigenvalues --- 0.40827 0.40894 0.40931 0.40963 0.43195 Eigenvalues --- 0.44206 0.52009 Eigenvectors required to have negative eigenvalues: R10 A15 A25 A23 A30 1 -0.23772 0.22930 -0.21792 -0.21749 0.21361 D33 D38 A10 A8 D12 1 0.20948 -0.19976 0.19703 -0.19293 -0.18186 RFO step: Lambda0=1.129925450D-03 Lambda=-1.25782577D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04029036 RMS(Int)= 0.00122514 Iteration 2 RMS(Cart)= 0.00140093 RMS(Int)= 0.00056332 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00056332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 -0.00001 0.00000 0.00019 0.00019 2.03283 R2 2.63303 0.00404 0.00000 -0.01027 -0.01010 2.62293 R3 2.61769 -0.00318 0.00000 0.00898 0.00884 2.62653 R4 2.03070 -0.00033 0.00000 -0.00076 -0.00059 2.03011 R5 2.03229 0.00008 0.00000 0.00095 0.00095 2.03325 R6 4.50653 -0.00182 0.00000 -0.00378 -0.00388 4.50265 R7 4.50545 -0.00103 0.00000 0.01003 0.00992 4.51536 R8 2.03002 -0.00044 0.00000 0.00008 0.00008 2.03010 R9 2.03285 -0.00004 0.00000 -0.00012 -0.00012 2.03273 R10 4.54007 0.00163 0.00000 -0.03016 -0.02996 4.51011 R11 2.03235 0.00007 0.00000 0.00048 0.00048 2.03283 R12 2.61909 -0.00396 0.00000 0.00783 0.00766 2.62675 R13 2.63243 0.00462 0.00000 -0.00897 -0.00883 2.62360 R14 2.02218 0.00298 0.00000 0.00497 0.00461 2.02679 R15 2.03338 0.00011 0.00000 -0.00050 -0.00050 2.03289 R16 2.03340 -0.00109 0.00000 -0.00370 -0.00347 2.02993 R17 2.03159 0.00020 0.00000 0.00173 0.00173 2.03332 A1 2.06609 -0.00026 0.00000 0.00050 0.00057 2.06666 A2 2.07435 -0.00060 0.00000 -0.00802 -0.00814 2.06620 A3 2.09234 0.00092 0.00000 0.00700 0.00697 2.09932 A4 2.04726 0.00000 0.00000 0.02399 0.02487 2.07213 A5 2.08756 -0.00025 0.00000 -0.00613 -0.00611 2.08145 A6 1.53616 0.00018 0.00000 0.03988 0.03977 1.57592 A7 1.99601 -0.00031 0.00000 -0.00498 -0.00600 1.99001 A8 2.15891 0.00179 0.00000 -0.02143 -0.02337 2.13554 A9 1.53977 -0.00110 0.00000 -0.04552 -0.04539 1.49438 A10 0.98322 -0.00188 0.00000 0.02206 0.02034 1.00356 A11 2.07642 0.00022 0.00000 -0.00851 -0.00838 2.06804 A12 2.08294 0.00040 0.00000 -0.00370 -0.00352 2.07942 A13 1.59736 -0.00028 0.00000 -0.02378 -0.02473 1.57263 A14 1.99246 -0.00016 0.00000 -0.00385 -0.00443 1.98803 A15 2.12155 -0.00146 0.00000 0.03061 0.03093 2.15248 A16 1.46956 0.00108 0.00000 0.02530 0.02543 1.49500 A17 2.07032 -0.00089 0.00000 -0.00622 -0.00630 2.06402 A18 2.07097 -0.00022 0.00000 -0.00410 -0.00409 2.06689 A19 2.08822 0.00125 0.00000 0.01328 0.01320 2.10142 A20 2.09296 -0.00143 0.00000 -0.01556 -0.01551 2.07745 A21 2.07749 0.00104 0.00000 0.00115 0.00127 2.07875 A22 1.98222 0.00100 0.00000 0.00495 0.00477 1.98699 A23 1.02051 0.00217 0.00000 -0.02196 -0.02249 0.99802 A24 1.55147 -0.00047 0.00000 0.02551 0.02537 1.57684 A25 2.15811 0.00165 0.00000 -0.02984 -0.03163 2.12648 A26 1.53835 -0.00041 0.00000 -0.04331 -0.04334 1.49501 A27 2.03030 0.00092 0.00000 0.04311 0.04388 2.07418 A28 2.09432 -0.00077 0.00000 -0.01201 -0.01230 2.08202 A29 2.00019 -0.00075 0.00000 -0.00741 -0.00867 1.99152 A30 0.98290 -0.00158 0.00000 0.02797 0.02627 1.00917 D1 2.88491 -0.00034 0.00000 -0.01159 -0.01171 2.87320 D2 0.33994 0.00074 0.00000 -0.03286 -0.03306 0.30687 D3 -1.17544 0.00189 0.00000 -0.00359 -0.00375 -1.17919 D4 -0.59609 -0.00028 0.00000 -0.01490 -0.01529 -0.61137 D5 -3.14105 0.00080 0.00000 -0.03617 -0.03665 3.10549 D6 1.62676 0.00195 0.00000 -0.00690 -0.00734 1.61942 D7 -2.85713 -0.00052 0.00000 -0.00486 -0.00517 -2.86230 D8 -0.27431 0.00032 0.00000 -0.03729 -0.03721 -0.31151 D9 1.19528 0.00139 0.00000 -0.02151 -0.02178 1.17350 D10 0.62545 -0.00064 0.00000 -0.00320 -0.00327 0.62218 D11 -3.07491 0.00019 0.00000 -0.03563 -0.03531 -3.11021 D12 -1.60532 0.00126 0.00000 -0.01985 -0.01988 -1.62520 D13 1.86729 0.00103 0.00000 -0.00112 -0.00164 1.86565 D14 -1.84028 0.00001 0.00000 0.01799 0.01790 -1.82238 D15 -0.00539 -0.00058 0.00000 -0.06217 -0.06175 -0.06714 D16 -2.11566 0.00047 0.00000 0.08514 0.08495 -2.03071 D17 0.01195 0.00129 0.00000 0.13778 0.13731 0.14926 D18 2.07812 0.00067 0.00000 0.09087 0.09171 2.16983 D19 -2.10572 -0.00014 0.00000 0.07515 0.07500 -2.03073 D20 0.01194 0.00128 0.00000 0.13766 0.13658 0.14852 D21 2.08200 0.00058 0.00000 0.08663 0.08734 2.16934 D22 1.99207 -0.00079 0.00000 0.04806 0.04747 2.03954 D23 -0.20351 -0.00015 0.00000 0.06273 0.06319 -0.14033 D24 -2.20818 -0.00039 0.00000 0.04608 0.04540 -2.16278 D25 -2.86141 -0.00109 0.00000 -0.01099 -0.01128 -2.87270 D26 -0.28015 0.00043 0.00000 -0.02799 -0.02791 -0.30806 D27 0.63069 -0.00149 0.00000 -0.01943 -0.01941 0.61128 D28 -3.07123 0.00002 0.00000 -0.03643 -0.03604 -3.10727 D29 -1.16506 0.00078 0.00000 -0.01659 -0.01661 -1.18167 D30 2.89277 -0.00120 0.00000 -0.01250 -0.01253 2.88024 D31 0.35710 0.00007 0.00000 -0.05131 -0.05149 0.30561 D32 1.62590 0.00105 0.00000 -0.00857 -0.00890 1.61700 D33 -0.59946 -0.00092 0.00000 -0.00448 -0.00483 -0.60428 D34 -3.13513 0.00034 0.00000 -0.04329 -0.04378 3.10427 D35 -1.86660 0.00193 0.00000 -0.00269 -0.00180 -1.86840 D36 1.80669 0.00043 0.00000 0.01415 0.01463 1.82132 D37 -0.00538 -0.00058 0.00000 -0.06202 -0.06115 -0.06653 D38 1.87377 0.00076 0.00000 -0.01106 -0.01184 1.86193 D39 -1.84121 -0.00049 0.00000 0.02283 0.02269 -1.81852 Item Value Threshold Converged? Maximum Force 0.004621 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.140758 0.001800 NO RMS Displacement 0.040147 0.001200 NO Predicted change in Energy=-1.156633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359761 3.473641 5.045454 2 1 0 0.394182 2.424108 4.812026 3 6 0 -0.864502 4.124532 4.981753 4 1 0 -0.961160 5.089037 5.444876 5 1 0 -1.769967 3.543355 4.987237 6 6 0 1.543394 4.200582 4.996514 7 1 0 1.572871 5.164261 5.470364 8 1 0 2.481921 3.675427 5.017906 9 6 0 0.317671 5.522792 3.025490 10 1 0 0.292522 6.572786 3.258021 11 6 0 1.539590 4.863378 3.090599 12 1 0 1.635822 3.899208 2.630775 13 1 0 2.446993 5.441150 3.083432 14 6 0 -0.870682 4.806563 3.073930 15 1 0 -0.909192 3.835107 2.617117 16 1 0 -1.806390 5.337517 3.057065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075729 0.000000 3 C 1.387997 2.122389 0.000000 4 H 2.124588 3.056027 1.074288 0.000000 5 H 2.131664 2.442736 1.075948 1.803534 0.000000 6 C 1.389901 2.123814 2.409142 2.695027 3.377928 7 H 2.123766 3.054694 2.694543 2.535275 3.746374 8 H 2.131910 2.442712 3.376617 3.746385 4.254049 9 C 2.877681 3.577627 2.679483 2.770736 3.482076 10 H 3.578287 4.431343 3.209970 2.924990 4.052346 11 C 2.672980 3.197704 3.146747 3.441989 4.036442 12 H 2.764075 2.911262 3.439402 4.009883 4.156795 13 H 3.475221 4.037897 4.037711 4.161239 5.000885 14 C 2.679100 3.208887 2.026079 2.389427 2.462753 15 H 2.763642 2.916733 2.382702 3.093745 2.538409 16 H 3.481369 4.050970 2.462298 2.545151 2.635509 6 7 8 9 10 6 C 0.000000 7 H 1.074281 0.000000 8 H 1.075675 1.802142 0.000000 9 C 2.671249 2.771548 3.473680 0.000000 10 H 3.195997 2.918510 4.035511 1.075728 0.000000 11 C 2.017876 2.398941 2.452290 1.390019 2.122566 12 H 2.386648 3.109274 2.542509 2.128226 3.057109 13 H 2.452628 2.556990 2.619386 2.131674 2.439842 14 C 3.145044 3.441191 4.037134 1.388349 2.122847 15 H 3.436609 4.008529 4.157996 2.126087 3.057739 16 H 4.034246 4.156132 4.999705 2.132360 2.443708 11 12 13 14 15 11 C 0.000000 12 H 1.072531 0.000000 13 H 1.075757 1.800134 0.000000 14 C 2.410999 2.702266 3.377834 0.000000 15 H 2.697788 2.545858 3.749774 1.074192 0.000000 16 H 3.379573 3.754901 4.254728 1.075986 1.804371 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 -1.411015 -0.012571 -0.280121 2 1 0 -1.808366 -0.019958 -1.279747 3 6 0 -0.990343 1.197334 0.254390 4 1 0 -0.830637 1.265751 1.314536 5 1 0 -1.320340 2.115617 -0.198955 6 6 0 -0.963537 -1.211647 0.261916 7 1 0 -0.813364 -1.269448 1.324078 8 1 0 -1.278060 -2.138199 -0.184909 9 6 0 1.411758 0.010343 0.278875 10 1 0 1.810095 0.008463 1.278132 11 6 0 0.985130 -1.197043 -0.261828 12 1 0 0.822887 -1.265087 -1.319830 13 1 0 1.314602 -2.117163 0.187706 14 6 0 0.970725 1.213901 -0.254465 15 1 0 0.802105 1.280677 -1.313237 16 1 0 1.284763 2.137443 0.199624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963811 4.0335158 2.4744843 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 231.8326343125 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000688 0.000262 0.011659 Ang= -1.34 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=4724635. 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) = -231.619278431 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030829 -0.000256336 0.001134809 2 1 -0.000014360 0.000087316 -0.000422788 3 6 0.000622839 0.000092955 0.001295372 4 1 -0.000430638 -0.000323360 0.000271455 5 1 0.000111632 0.000057842 -0.000082521 6 6 0.000213246 0.000254161 -0.000996375 7 1 0.000549552 0.000223566 -0.000423071 8 1 0.000105827 -0.000215812 0.000297348 9 6 -0.001112613 -0.000439738 -0.001646782 10 1 -0.000118369 -0.000094937 0.000196248 11 6 0.000352785 0.000693523 0.003174034 12 1 -0.000049695 -0.000770551 -0.001117572 13 1 0.000015428 0.000263766 -0.000358754 14 6 0.001000958 -0.000112877 -0.000389088 15 1 -0.000414567 0.000624105 -0.000866109 16 1 0.000198805 -0.000083624 -0.000066205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174034 RMS 0.000740219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454851 RMS 0.000370613 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08592 0.00620 0.01348 0.01578 0.01607 Eigenvalues --- 0.01967 0.01991 0.02494 0.02697 0.03071 Eigenvalues --- 0.03166 0.03507 0.03767 0.04293 0.04824 Eigenvalues --- 0.06068 0.06685 0.07048 0.07753 0.08613 Eigenvalues --- 0.09270 0.10605 0.10964 0.13305 0.13762 Eigenvalues --- 0.15412 0.17374 0.19579 0.28243 0.29552 Eigenvalues --- 0.36970 0.39918 0.40251 0.40506 0.40768 Eigenvalues --- 0.40827 0.40897 0.40951 0.40999 0.43174 Eigenvalues --- 0.44186 0.52019 Eigenvectors required to have negative eigenvalues: R10 A23 R7 D38 R13 1 -0.25384 -0.24144 0.21342 -0.20376 -0.19237 R6 A15 A25 R2 A30 1 0.19059 0.19049 -0.18660 -0.18654 0.18599 RFO step: Lambda0=1.833975498D-05 Lambda=-9.41192817D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00489215 RMS(Int)= 0.00002992 Iteration 2 RMS(Cart)= 0.00003124 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 0.00001 0.00000 0.00015 0.00015 2.03299 R2 2.62293 -0.00037 0.00000 0.00292 0.00293 2.62586 R3 2.62653 0.00082 0.00000 -0.00099 -0.00100 2.62554 R4 2.03011 -0.00043 0.00000 -0.00018 -0.00018 2.02993 R5 2.03325 -0.00013 0.00000 0.00024 0.00024 2.03349 R6 4.50265 0.00091 0.00000 0.01303 0.01303 4.51568 R7 4.51536 0.00062 0.00000 0.00228 0.00228 4.51765 R8 2.03010 0.00003 0.00000 0.00026 0.00026 2.03036 R9 2.03273 0.00020 0.00000 0.00054 0.00054 2.03327 R10 4.51011 -0.00047 0.00000 0.00462 0.00462 4.51474 R11 2.03283 -0.00005 0.00000 0.00012 0.00012 2.03295 R12 2.62675 0.00042 0.00000 -0.00264 -0.00264 2.62411 R13 2.62360 -0.00087 0.00000 0.00120 0.00121 2.62481 R14 2.02679 0.00145 0.00000 0.00238 0.00237 2.02916 R15 2.03289 0.00016 0.00000 0.00016 0.00016 2.03305 R16 2.02993 -0.00054 0.00000 -0.00015 -0.00013 2.02980 R17 2.03332 -0.00021 0.00000 -0.00001 -0.00001 2.03331 A1 2.06666 -0.00014 0.00000 -0.00371 -0.00371 2.06295 A2 2.06620 -0.00025 0.00000 -0.00286 -0.00287 2.06333 A3 2.09932 0.00030 0.00000 0.00430 0.00429 2.10361 A4 2.07213 0.00039 0.00000 0.00763 0.00762 2.07975 A5 2.08145 -0.00012 0.00000 -0.00449 -0.00449 2.07696 A6 1.57592 -0.00020 0.00000 0.00384 0.00381 1.57973 A7 1.99001 -0.00017 0.00000 -0.00408 -0.00407 1.98593 A8 2.13554 -0.00020 0.00000 0.00032 0.00027 2.13581 A9 1.49438 0.00016 0.00000 -0.00493 -0.00491 1.48948 A10 1.00356 0.00012 0.00000 -0.00277 -0.00278 1.00078 A11 2.06804 0.00043 0.00000 0.00489 0.00489 2.07293 A12 2.07942 -0.00018 0.00000 -0.00063 -0.00062 2.07880 A13 1.57263 0.00017 0.00000 0.00099 0.00098 1.57362 A14 1.98803 -0.00018 0.00000 -0.00103 -0.00104 1.98699 A15 2.15248 -0.00050 0.00000 -0.00934 -0.00933 2.14315 A16 1.49500 0.00013 0.00000 0.00213 0.00213 1.49713 A17 2.06402 -0.00003 0.00000 -0.00018 -0.00019 2.06383 A18 2.06689 -0.00024 0.00000 -0.00212 -0.00213 2.06476 A19 2.10142 0.00018 0.00000 -0.00017 -0.00018 2.10123 A20 2.07745 -0.00118 0.00000 -0.00745 -0.00748 2.06997 A21 2.07875 0.00013 0.00000 0.00034 0.00033 2.07909 A22 1.98699 0.00055 0.00000 0.00244 0.00243 1.98942 A23 0.99802 -0.00062 0.00000 0.00031 0.00029 0.99831 A24 1.57684 -0.00023 0.00000 0.00638 0.00634 1.58318 A25 2.12648 0.00007 0.00000 0.00802 0.00798 2.13446 A26 1.49501 0.00012 0.00000 -0.00426 -0.00423 1.49078 A27 2.07418 0.00032 0.00000 0.00212 0.00208 2.07626 A28 2.08202 -0.00012 0.00000 -0.00463 -0.00465 2.07736 A29 1.99152 -0.00021 0.00000 -0.00415 -0.00417 1.98735 A30 1.00917 -0.00001 0.00000 -0.00752 -0.00753 1.00164 D1 2.87320 0.00012 0.00000 -0.00138 -0.00140 2.87180 D2 0.30687 -0.00002 0.00000 0.00168 0.00167 0.30855 D3 -1.17919 -0.00010 0.00000 0.00498 0.00498 -1.17421 D4 -0.61137 -0.00023 0.00000 -0.00934 -0.00936 -0.62073 D5 3.10549 -0.00036 0.00000 -0.00628 -0.00628 3.09920 D6 1.61942 -0.00044 0.00000 -0.00298 -0.00298 1.61645 D7 -2.86230 -0.00036 0.00000 -0.00865 -0.00866 -2.87096 D8 -0.31151 -0.00031 0.00000 -0.00312 -0.00312 -0.31463 D9 1.17350 -0.00006 0.00000 -0.00009 -0.00010 1.17340 D10 0.62218 -0.00004 0.00000 -0.00053 -0.00054 0.62165 D11 -3.11021 0.00001 0.00000 0.00500 0.00500 -3.10521 D12 -1.62520 0.00026 0.00000 0.00803 0.00802 -1.61718 D13 1.86565 -0.00016 0.00000 0.00508 0.00511 1.87077 D14 -1.82238 -0.00002 0.00000 0.00179 0.00181 -1.82057 D15 -0.06714 -0.00005 0.00000 -0.00748 -0.00743 -0.07457 D16 -2.03071 -0.00006 0.00000 0.00448 0.00447 -2.02624 D17 0.14926 0.00019 0.00000 0.01725 0.01723 0.16649 D18 2.16983 0.00004 0.00000 0.00912 0.00913 2.17896 D19 -2.03073 -0.00005 0.00000 0.00674 0.00671 -2.02401 D20 0.14852 0.00021 0.00000 0.01780 0.01785 0.16637 D21 2.16934 0.00006 0.00000 0.01177 0.01178 2.18112 D22 2.03954 -0.00008 0.00000 -0.00192 -0.00193 2.03761 D23 -0.14033 -0.00053 0.00000 -0.00468 -0.00469 -0.14501 D24 -2.16278 -0.00028 0.00000 -0.00272 -0.00273 -2.16550 D25 -2.87270 0.00025 0.00000 0.00002 0.00001 -2.87269 D26 -0.30806 -0.00050 0.00000 -0.00794 -0.00794 -0.31599 D27 0.61128 0.00058 0.00000 0.00847 0.00846 0.61974 D28 -3.10727 -0.00017 0.00000 0.00052 0.00052 -3.10675 D29 -1.18167 0.00005 0.00000 0.00575 0.00575 -1.17591 D30 2.88024 -0.00001 0.00000 -0.00938 -0.00939 2.87085 D31 0.30561 0.00006 0.00000 0.00464 0.00462 0.31023 D32 1.61700 -0.00025 0.00000 -0.00234 -0.00233 1.61466 D33 -0.60428 -0.00031 0.00000 -0.01747 -0.01748 -0.62176 D34 3.10427 -0.00024 0.00000 -0.00346 -0.00346 3.10081 D35 -1.86840 -0.00057 0.00000 -0.00446 -0.00446 -1.87286 D36 1.82132 0.00024 0.00000 0.00354 0.00354 1.82486 D37 -0.06653 -0.00007 0.00000 -0.00792 -0.00794 -0.07447 D38 1.86193 -0.00007 0.00000 0.00965 0.00968 1.87161 D39 -1.81852 -0.00012 0.00000 -0.00395 -0.00393 -1.82245 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.022000 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-3.806014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360660 3.475738 5.050436 2 1 0 0.392866 2.426724 4.814008 3 6 0 -0.865085 4.126739 4.982694 4 1 0 -0.972601 5.089761 5.446293 5 1 0 -1.767735 3.540944 4.984609 6 6 0 1.546812 4.197407 4.999461 7 1 0 1.584513 5.164022 5.467019 8 1 0 2.483073 3.667600 5.019687 9 6 0 0.317949 5.522296 3.022646 10 1 0 0.289579 6.572147 3.255752 11 6 0 1.539757 4.866184 3.093145 12 1 0 1.632770 3.901756 2.630288 13 1 0 2.446390 5.445286 3.083272 14 6 0 -0.869583 4.803746 3.075065 15 1 0 -0.912727 3.835838 2.611350 16 1 0 -1.803806 5.337252 3.056835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.389547 2.121543 0.000000 4 H 2.130576 3.058766 1.074195 0.000000 5 H 2.130411 2.436962 1.076075 1.801174 0.000000 6 C 1.389374 2.121628 2.412990 2.709870 3.378962 7 H 2.126420 3.056019 2.703897 2.558276 3.755619 8 H 2.131289 2.439476 3.379695 3.761145 4.252839 9 C 2.881346 3.577312 2.681220 2.779689 3.482117 10 H 3.579621 4.429826 3.208675 2.930706 4.050886 11 C 2.674808 3.198077 3.146496 3.449526 4.034030 12 H 2.767105 2.912338 3.438562 4.016117 4.151680 13 H 3.478379 4.040312 4.038840 4.171302 5.000045 14 C 2.679401 3.204361 2.024205 2.390635 2.459208 15 H 2.774946 2.922649 2.389595 3.100453 2.539756 16 H 3.482038 4.047739 2.460786 2.541980 2.635211 6 7 8 9 10 6 C 0.000000 7 H 1.074419 0.000000 8 H 1.075960 1.801887 0.000000 9 C 2.678289 2.776239 3.480780 0.000000 10 H 3.203208 2.923931 4.044660 1.075792 0.000000 11 C 2.020235 2.392904 2.457237 1.388621 2.121248 12 H 2.389096 3.105268 2.546973 2.123405 3.053908 13 H 2.457279 2.550331 2.628919 2.130696 2.439549 14 C 3.148001 3.445842 4.038896 1.388991 2.122156 15 H 3.447192 4.019344 4.166515 2.127879 3.057479 16 H 4.037286 4.161694 5.001785 2.130083 2.438604 11 12 13 14 15 11 C 0.000000 12 H 1.073783 0.000000 13 H 1.075843 1.802681 0.000000 14 C 2.410217 2.696884 3.377472 0.000000 15 H 2.703408 2.546420 3.754557 1.074122 0.000000 16 H 3.376779 3.748685 4.251650 1.075980 1.801866 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 -1.412922 0.009532 -0.277398 2 1 0 -1.806707 0.011205 -1.278546 3 6 0 -0.970158 1.213803 0.256019 4 1 0 -0.811299 1.289980 1.315668 5 1 0 -1.284896 2.134790 -0.202960 6 6 0 -0.986244 -1.199132 0.258734 7 1 0 -0.831166 -1.268215 1.319656 8 1 0 -1.316637 -2.117920 -0.193327 9 6 0 1.414430 -0.011848 0.277378 10 1 0 1.811367 -0.017377 1.277248 11 6 0 0.966584 -1.212021 -0.258610 12 1 0 0.806574 -1.273658 -1.318614 13 1 0 1.284079 -2.136767 0.190256 14 6 0 0.988332 1.198095 -0.255326 15 1 0 0.829443 1.272657 -1.315012 16 1 0 1.319114 2.114726 0.200859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933543 4.0282368 2.4701832 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 231.7313980781 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000209 0.000087 0.007930 Ang= -0.91 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=4724635. 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) = -231.619309148 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000949597 0.000494393 0.000434181 2 1 -0.000042388 0.000017381 -0.000100968 3 6 0.000357020 -0.000317636 -0.000147591 4 1 0.000425544 -0.000195670 0.000319594 5 1 0.000082826 -0.000005787 0.000068431 6 6 -0.000122948 0.000753478 -0.000369948 7 1 0.000158416 -0.000128851 -0.000017258 8 1 -0.000081054 -0.000087773 0.000009089 9 6 -0.000925580 0.000103216 0.000201605 10 1 -0.000140014 -0.000019159 0.000106904 11 6 0.000570121 -0.000676062 0.000405629 12 1 0.000609673 -0.000162686 -0.000340220 13 1 0.000053438 -0.000028128 -0.000085302 14 6 -0.000014235 0.000181477 -0.000185202 15 1 0.000050409 0.000150623 -0.000300777 16 1 -0.000031630 -0.000078815 0.000001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949597 RMS 0.000332524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074952 RMS 0.000244567 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09669 -0.00032 0.01294 0.01461 0.01602 Eigenvalues --- 0.01968 0.02020 0.02410 0.02678 0.02836 Eigenvalues --- 0.03090 0.03482 0.03627 0.03949 0.05004 Eigenvalues --- 0.06415 0.06980 0.07365 0.08615 0.08839 Eigenvalues --- 0.09659 0.10661 0.10992 0.13259 0.13740 Eigenvalues --- 0.15934 0.17328 0.19594 0.28229 0.29464 Eigenvalues --- 0.36935 0.40010 0.40296 0.40506 0.40767 Eigenvalues --- 0.40827 0.40897 0.40945 0.40971 0.43488 Eigenvalues --- 0.44206 0.52018 Eigenvectors required to have negative eigenvalues: R6 A23 R7 R10 R13 1 0.26263 -0.25525 0.25350 -0.25098 -0.19556 R2 R3 R12 D38 D35 1 -0.19404 0.18918 0.18568 -0.18512 -0.18467 RFO step: Lambda0=8.313332491D-06 Lambda=-4.93366142D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.08345286 RMS(Int)= 0.01063383 Iteration 2 RMS(Cart)= 0.00803093 RMS(Int)= 0.00252321 Iteration 3 RMS(Cart)= 0.00009011 RMS(Int)= 0.00252148 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00252148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00000 0.00000 0.00174 0.00174 2.03472 R2 2.62586 -0.00099 0.00000 -0.01651 -0.01656 2.60930 R3 2.62554 0.00029 0.00000 -0.01022 -0.01197 2.61356 R4 2.02993 -0.00020 0.00000 -0.00375 -0.00337 2.02656 R5 2.03349 -0.00007 0.00000 0.00174 0.00174 2.03523 R6 4.51568 0.00027 0.00000 0.03866 0.03620 4.55188 R7 4.51765 -0.00002 0.00000 -0.02892 -0.02859 4.48905 R8 2.03036 -0.00012 0.00000 -0.00292 -0.00292 2.02744 R9 2.03327 -0.00003 0.00000 0.00072 0.00072 2.03399 R10 4.51474 0.00002 0.00000 0.06757 0.06921 4.58395 R11 2.03295 0.00001 0.00000 0.00156 0.00156 2.03451 R12 2.62411 0.00107 0.00000 0.01880 0.01868 2.64280 R13 2.62481 -0.00031 0.00000 0.01115 0.01276 2.63757 R14 2.02916 0.00000 0.00000 0.01010 0.00788 2.03703 R15 2.03305 0.00003 0.00000 0.00369 0.00369 2.03674 R16 2.02980 -0.00012 0.00000 0.00401 0.00732 2.03712 R17 2.03331 -0.00001 0.00000 0.00452 0.00452 2.03783 A1 2.06295 0.00004 0.00000 -0.00559 -0.00447 2.05848 A2 2.06333 -0.00007 0.00000 -0.01907 -0.01896 2.04437 A3 2.10361 0.00003 0.00000 0.01344 0.01144 2.11505 A4 2.07975 -0.00045 0.00000 0.00486 0.00318 2.08293 A5 2.07696 0.00016 0.00000 -0.02384 -0.02293 2.05403 A6 1.57973 0.00025 0.00000 0.12494 0.12104 1.70077 A7 1.98593 0.00012 0.00000 -0.00979 -0.01008 1.97586 A8 2.13581 0.00009 0.00000 0.01226 0.00473 2.14054 A9 1.48948 0.00005 0.00000 -0.10511 -0.10044 1.38903 A10 1.00078 -0.00010 0.00000 -0.03730 -0.04335 0.95743 A11 2.07293 0.00003 0.00000 0.01878 0.01774 2.09067 A12 2.07880 -0.00011 0.00000 -0.01564 -0.01429 2.06451 A13 1.57362 0.00024 0.00000 0.01187 0.01094 1.58456 A14 1.98699 0.00001 0.00000 0.00185 0.00180 1.98879 A15 2.14315 0.00016 0.00000 -0.00321 -0.00225 2.14091 A16 1.49713 -0.00035 0.00000 -0.02596 -0.02646 1.47066 A17 2.06383 0.00004 0.00000 -0.02880 -0.02985 2.03398 A18 2.06476 -0.00028 0.00000 -0.03859 -0.03848 2.02627 A19 2.10123 0.00024 0.00000 0.05506 0.05581 2.15704 A20 2.06997 0.00021 0.00000 0.07910 0.07612 2.14609 A21 2.07909 0.00000 0.00000 -0.02464 -0.02350 2.05559 A22 1.98942 -0.00019 0.00000 -0.04712 -0.04495 1.94447 A23 0.99831 -0.00081 0.00000 -0.03187 -0.03500 0.96331 A24 1.58318 -0.00039 0.00000 0.08085 0.07482 1.65800 A25 2.13446 0.00025 0.00000 0.05664 0.04630 2.18076 A26 1.49078 0.00003 0.00000 -0.10869 -0.10468 1.38610 A27 2.07626 0.00003 0.00000 0.04757 0.04482 2.12108 A28 2.07736 0.00010 0.00000 -0.04387 -0.04333 2.03404 A29 1.98735 -0.00005 0.00000 -0.03565 -0.03523 1.95213 A30 1.00164 -0.00022 0.00000 -0.06684 -0.07145 0.93019 D1 2.87180 -0.00026 0.00000 -0.09505 -0.09503 2.77677 D2 0.30855 0.00001 0.00000 -0.03808 -0.03912 0.26942 D3 -1.17421 -0.00017 0.00000 0.01179 0.01056 -1.16365 D4 -0.62073 -0.00027 0.00000 -0.13461 -0.13527 -0.75600 D5 3.09920 0.00000 0.00000 -0.07764 -0.07936 3.01984 D6 1.61645 -0.00019 0.00000 -0.02777 -0.02968 1.58677 D7 -2.87096 -0.00004 0.00000 -0.04862 -0.04937 -2.92033 D8 -0.31463 -0.00015 0.00000 -0.03881 -0.03910 -0.35374 D9 1.17340 -0.00041 0.00000 -0.06124 -0.06267 1.11073 D10 0.62165 -0.00004 0.00000 -0.01170 -0.01223 0.60942 D11 -3.10521 -0.00016 0.00000 -0.00189 -0.00196 -3.10717 D12 -1.61718 -0.00042 0.00000 -0.02432 -0.02552 -1.64270 D13 1.87077 0.00009 0.00000 0.07297 0.07371 1.94447 D14 -1.82057 -0.00014 0.00000 0.01405 0.01582 -1.80475 D15 -0.07457 0.00006 0.00000 -0.12383 -0.11827 -0.19284 D16 -2.02624 0.00022 0.00000 0.17014 0.16568 -1.86056 D17 0.16649 -0.00011 0.00000 0.28029 0.27882 0.44532 D18 2.17896 0.00009 0.00000 0.20142 0.20339 2.38235 D19 -2.02401 0.00005 0.00000 0.13376 0.13122 -1.89279 D20 0.16637 -0.00010 0.00000 0.28413 0.28915 0.45552 D21 2.18112 -0.00008 0.00000 0.18135 0.18289 2.36402 D22 2.03761 0.00000 0.00000 -0.01721 -0.01990 2.01771 D23 -0.14501 -0.00030 0.00000 -0.04905 -0.05030 -0.19531 D24 -2.16550 -0.00011 0.00000 -0.03291 -0.03428 -2.19978 D25 -2.87269 0.00001 0.00000 -0.03908 -0.04089 -2.91358 D26 -0.31599 -0.00002 0.00000 -0.04086 -0.04175 -0.35775 D27 0.61974 0.00008 0.00000 0.00813 0.00600 0.62574 D28 -3.10675 0.00005 0.00000 0.00635 0.00514 -3.10162 D29 -1.17591 0.00012 0.00000 0.03680 0.03653 -1.13939 D30 2.87085 0.00008 0.00000 -0.11187 -0.11361 2.75724 D31 0.31023 -0.00006 0.00000 -0.04110 -0.04195 0.26829 D32 1.61466 0.00012 0.00000 -0.00850 -0.00858 1.60608 D33 -0.62176 0.00008 0.00000 -0.15717 -0.15872 -0.78048 D34 3.10081 -0.00006 0.00000 -0.08640 -0.08705 3.01376 D35 -1.87286 0.00013 0.00000 0.03359 0.03232 -1.84054 D36 1.82486 0.00011 0.00000 0.03076 0.02937 1.85423 D37 -0.07447 0.00005 0.00000 -0.12687 -0.12665 -0.20112 D38 1.87161 -0.00027 0.00000 0.08109 0.08452 1.95613 D39 -1.82245 -0.00010 0.00000 0.00936 0.01170 -1.81075 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.339272 0.001800 NO RMS Displacement 0.084936 0.001200 NO Predicted change in Energy=-2.799243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368202 3.509460 5.061280 2 1 0 0.447206 2.461119 4.828716 3 6 0 -0.871840 4.105917 4.946864 4 1 0 -1.066022 5.019781 5.473371 5 1 0 -1.732792 3.462080 4.882384 6 6 0 1.530360 4.257194 5.005791 7 1 0 1.547904 5.246510 5.420530 8 1 0 2.472647 3.740701 5.067723 9 6 0 0.340416 5.464495 3.025348 10 1 0 0.344912 6.506028 3.297916 11 6 0 1.571679 4.802573 3.066241 12 1 0 1.730383 3.831449 2.626115 13 1 0 2.466099 5.402743 3.028107 14 6 0 -0.890307 4.812082 3.113496 15 1 0 -1.092262 3.911753 2.556091 16 1 0 -1.763753 5.439558 3.192585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076730 0.000000 3 C 1.380781 2.111682 0.000000 4 H 2.123178 3.041741 1.072410 0.000000 5 H 2.109129 2.399416 1.076996 1.794514 0.000000 6 C 1.383039 2.104867 2.407680 2.746155 3.360892 7 H 2.130282 3.052898 2.716703 2.624272 3.773163 8 H 2.117121 2.407669 3.366539 3.784544 4.218732 9 C 2.822756 3.504827 2.647173 2.858086 3.428767 10 H 3.476984 4.326096 3.155955 2.988691 4.011610 11 C 2.664710 3.138976 3.161149 3.577558 4.001853 12 H 2.808779 2.894098 3.497539 4.163998 4.149791 13 H 3.481305 3.996408 4.062662 4.312986 4.983493 14 C 2.659799 3.202804 1.964752 2.375505 2.379338 15 H 2.927587 3.104693 2.408751 3.120727 2.454409 16 H 3.429655 4.054179 2.377310 2.421781 2.601307 6 7 8 9 10 6 C 0.000000 7 H 1.072877 0.000000 8 H 1.076339 1.801967 0.000000 9 C 2.606856 2.691178 3.418943 0.000000 10 H 3.062578 2.745736 3.912353 1.076618 0.000000 11 C 2.015193 2.395897 2.438287 1.398507 2.111964 12 H 2.425721 3.137586 2.553554 2.181337 3.086133 13 H 2.469640 2.567329 2.631056 2.126581 2.406131 14 C 3.122229 3.384672 4.034392 1.395741 2.104574 15 H 3.605344 4.117895 4.364187 2.164204 3.057129 16 H 3.941685 3.996007 4.934505 2.110952 2.365359 11 12 13 14 15 11 C 0.000000 12 H 1.077951 0.000000 13 H 1.077796 1.780965 0.000000 14 C 2.462459 2.840282 3.409051 0.000000 15 H 2.854890 2.824655 3.886873 1.077997 0.000000 16 H 3.398062 3.887916 4.233208 1.078373 1.786117 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 -0.993452 -0.979818 -0.270649 2 1 0 -1.225369 -1.278887 -1.278676 3 6 0 -1.539400 0.199398 0.196201 4 1 0 -1.617518 0.359944 1.253643 5 1 0 -2.356939 0.626866 -0.359518 6 6 0 0.146114 -1.516745 0.300223 7 1 0 0.311757 -1.416102 1.355447 8 1 0 0.550253 -2.420944 -0.121204 9 6 0 0.999286 0.946294 0.265114 10 1 0 1.262182 1.158991 1.287245 11 6 0 1.556580 -0.206932 -0.296414 12 1 0 1.535259 -0.413421 -1.354188 13 1 0 2.440905 -0.613926 0.166154 14 6 0 -0.168482 1.547995 -0.206445 15 1 0 -0.340018 1.696837 -1.260247 16 1 0 -0.564384 2.359490 0.383154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240116 4.1550290 2.4936159 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 232.3519945084 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.925130 0.000035 0.005510 -0.379611 Ang= 44.62 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=4724650. 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) = -231.615383649 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0016 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 0.013104478 -0.010184734 -0.000635542 2 1 -0.000380733 0.000033210 0.000631249 3 6 -0.014494847 0.000170445 -0.004845747 4 1 0.000881319 0.003506596 -0.001468841 5 1 -0.000701677 0.000213071 0.003984977 6 6 0.004684810 -0.006216158 0.005751520 7 1 -0.000237541 0.000770024 0.000194475 8 1 0.000688505 0.000965419 0.000420180 9 6 0.009981771 -0.002414392 -0.007292995 10 1 0.001616203 0.000301877 -0.001125583 11 6 -0.010132411 0.009165487 -0.004274122 12 1 -0.007894634 0.001031997 0.001944209 13 1 -0.001017402 0.001106253 0.003109060 14 6 -0.002687753 0.002556939 0.002547588 15 1 0.006198851 -0.001298818 0.004205517 16 1 0.000391060 0.000292784 -0.003145945 ------------------------------------------------------------------- Cartesian Forces: Max 0.014494847 RMS 0.004942264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015381023 RMS 0.003732053 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09708 0.00174 0.01430 0.01569 0.01598 Eigenvalues --- 0.01960 0.02044 0.02488 0.02701 0.02901 Eigenvalues --- 0.03158 0.03469 0.03599 0.03952 0.04972 Eigenvalues --- 0.06355 0.06868 0.07339 0.08589 0.08925 Eigenvalues --- 0.09754 0.10590 0.11153 0.13174 0.13593 Eigenvalues --- 0.16179 0.17152 0.19786 0.27239 0.29499 Eigenvalues --- 0.36526 0.39972 0.40155 0.40501 0.40764 Eigenvalues --- 0.40823 0.40891 0.40945 0.40959 0.43744 Eigenvalues --- 0.44232 0.51990 Eigenvectors required to have negative eigenvalues: R10 R6 R7 A23 D38 1 -0.26103 0.25511 0.25162 -0.23420 -0.20123 R13 R2 D35 R3 R12 1 -0.19427 -0.19147 -0.19085 0.18796 0.18282 RFO step: Lambda0=9.522558877D-04 Lambda=-7.42048403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05105386 RMS(Int)= 0.00211632 Iteration 2 RMS(Cart)= 0.00206668 RMS(Int)= 0.00094241 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00094241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03472 -0.00020 0.00000 -0.00140 -0.00140 2.03332 R2 2.60930 0.01538 0.00000 0.01960 0.01876 2.62806 R3 2.61356 0.00001 0.00000 0.01541 0.01455 2.62811 R4 2.02656 0.00345 0.00000 0.00479 0.00427 2.03083 R5 2.03523 0.00019 0.00000 -0.00063 -0.00063 2.03460 R6 4.55188 -0.00206 0.00000 -0.02686 -0.02837 4.52351 R7 4.48905 0.00339 0.00000 0.03631 0.03714 4.52619 R8 2.02744 0.00078 0.00000 0.00291 0.00291 2.03035 R9 2.03399 0.00016 0.00000 -0.00075 -0.00075 2.03323 R10 4.58395 0.00076 0.00000 -0.06906 -0.06850 4.51544 R11 2.03451 0.00001 0.00000 -0.00063 -0.00063 2.03388 R12 2.64280 -0.01458 0.00000 -0.02041 -0.01961 2.62319 R13 2.63757 0.00042 0.00000 -0.01655 -0.01568 2.62189 R14 2.03703 0.00192 0.00000 -0.00640 -0.00669 2.03035 R15 2.03674 -0.00034 0.00000 -0.00288 -0.00288 2.03385 R16 2.03712 0.00008 0.00000 -0.00747 -0.00633 2.03079 R17 2.03783 -0.00038 0.00000 -0.00299 -0.00299 2.03484 A1 2.05848 -0.00190 0.00000 -0.01094 -0.01044 2.04804 A2 2.04437 0.00235 0.00000 0.01165 0.01229 2.05666 A3 2.11505 -0.00078 0.00000 0.00283 0.00159 2.11663 A4 2.08293 0.00542 0.00000 0.02800 0.02726 2.11019 A5 2.05403 -0.00262 0.00000 -0.00535 -0.00507 2.04896 A6 1.70077 -0.00298 0.00000 -0.04824 -0.04918 1.65159 A7 1.97586 -0.00148 0.00000 -0.01076 -0.01017 1.96569 A8 2.14054 -0.00279 0.00000 -0.02509 -0.02532 2.11521 A9 1.38903 0.00233 0.00000 0.05922 0.06010 1.44913 A10 0.95743 0.00301 0.00000 0.04711 0.04588 1.00331 A11 2.09067 0.00093 0.00000 -0.01586 -0.01642 2.07425 A12 2.06451 0.00085 0.00000 0.00859 0.00891 2.07342 A13 1.58456 -0.00427 0.00000 -0.02788 -0.02671 1.55785 A14 1.98879 -0.00095 0.00000 -0.00306 -0.00327 1.98552 A15 2.14091 -0.00252 0.00000 0.00885 0.00776 2.14867 A16 1.47066 0.00613 0.00000 0.04676 0.04632 1.51699 A17 2.03398 0.00014 0.00000 0.01911 0.01816 2.05214 A18 2.02627 0.00363 0.00000 0.03074 0.03043 2.05671 A19 2.15704 -0.00410 0.00000 -0.04608 -0.04437 2.11267 A20 2.14609 -0.00374 0.00000 -0.06952 -0.07010 2.07599 A21 2.05559 -0.00070 0.00000 0.01903 0.01872 2.07431 A22 1.94447 0.00417 0.00000 0.04417 0.04517 1.98965 A23 0.96331 0.01193 0.00000 0.03791 0.03668 0.99999 A24 1.65800 0.00594 0.00000 0.00596 0.00450 1.66250 A25 2.18076 -0.00498 0.00000 -0.06617 -0.06743 2.11333 A26 1.38610 0.00211 0.00000 0.04687 0.04756 1.43366 A27 2.12108 -0.00161 0.00000 -0.02127 -0.02317 2.09791 A28 2.03404 -0.00094 0.00000 0.02365 0.02329 2.05733 A29 1.95213 0.00067 0.00000 0.02177 0.02261 1.97473 A30 0.93019 0.00520 0.00000 0.07437 0.07430 1.00449 D1 2.77677 0.00393 0.00000 0.03445 0.03536 2.81213 D2 0.26942 0.00233 0.00000 0.01876 0.01874 0.28816 D3 -1.16365 0.00138 0.00000 -0.02322 -0.02367 -1.18731 D4 -0.75600 0.00351 0.00000 0.04709 0.04792 -0.70808 D5 3.01984 0.00190 0.00000 0.03140 0.03130 3.05114 D6 1.58677 0.00095 0.00000 -0.01058 -0.01110 1.57567 D7 -2.92033 0.00053 0.00000 0.02626 0.02668 -2.89366 D8 -0.35374 0.00179 0.00000 0.00600 0.00589 -0.34785 D9 1.11073 0.00642 0.00000 0.04372 0.04366 1.15440 D10 0.60942 0.00186 0.00000 0.01855 0.01893 0.62834 D11 -3.10717 0.00312 0.00000 -0.00171 -0.00186 -3.10903 D12 -1.64270 0.00775 0.00000 0.03600 0.03591 -1.60679 D13 1.94447 -0.00118 0.00000 -0.03654 -0.03684 1.90763 D14 -1.80475 -0.00017 0.00000 -0.02045 -0.02000 -1.82475 D15 -0.19284 0.00054 0.00000 0.03636 0.03769 -0.15516 D16 -1.86056 -0.00441 0.00000 -0.06699 -0.06832 -1.92888 D17 0.44532 -0.00181 0.00000 -0.09389 -0.09396 0.35135 D18 2.38235 -0.00228 0.00000 -0.07145 -0.07143 2.31091 D19 -1.89279 -0.00235 0.00000 -0.02864 -0.02845 -1.92124 D20 0.45552 -0.00242 0.00000 -0.10709 -0.10452 0.35100 D21 2.36402 -0.00042 0.00000 -0.05199 -0.05232 2.31169 D22 2.01771 -0.00065 0.00000 0.04885 0.04882 2.06653 D23 -0.19531 0.00286 0.00000 0.08749 0.08748 -0.10783 D24 -2.19978 0.00042 0.00000 0.05866 0.05818 -2.14160 D25 -2.91358 -0.00018 0.00000 0.02134 0.02052 -2.89306 D26 -0.35775 0.00067 0.00000 0.02476 0.02414 -0.33360 D27 0.62574 -0.00012 0.00000 0.00245 0.00077 0.62651 D28 -3.10162 0.00072 0.00000 0.00588 0.00439 -3.09722 D29 -1.13939 -0.00289 0.00000 -0.04992 -0.05063 -1.19002 D30 2.75724 -0.00048 0.00000 0.05398 0.05299 2.81023 D31 0.26829 0.00238 0.00000 0.00556 0.00562 0.27391 D32 1.60608 -0.00366 0.00000 -0.03342 -0.03343 1.57264 D33 -0.78048 -0.00124 0.00000 0.07048 0.07019 -0.71029 D34 3.01376 0.00161 0.00000 0.02206 0.02282 3.03658 D35 -1.84054 -0.00347 0.00000 -0.03209 -0.03486 -1.87539 D36 1.85423 -0.00302 0.00000 -0.03078 -0.03279 1.82144 D37 -0.20112 0.00093 0.00000 0.04742 0.04625 -0.15487 D38 1.95613 0.00309 0.00000 -0.04836 -0.04564 1.91049 D39 -1.81075 -0.00014 0.00000 -0.00041 0.00089 -1.80986 Item Value Threshold Converged? Maximum Force 0.015381 0.000450 NO RMS Force 0.003732 0.000300 NO Maximum Displacement 0.206389 0.001800 NO RMS Displacement 0.050824 0.001200 NO Predicted change in Energy=-3.653470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377053 3.482654 5.069809 2 1 0 0.432838 2.433564 4.837329 3 6 0 -0.868721 4.093121 4.972631 4 1 0 -1.064669 5.028835 5.463507 5 1 0 -1.733405 3.452347 4.942117 6 6 0 1.551552 4.224874 5.008070 7 1 0 1.570366 5.203268 5.451644 8 1 0 2.494197 3.708469 5.057032 9 6 0 0.333964 5.517129 2.998585 10 1 0 0.335925 6.569794 3.222813 11 6 0 1.542945 4.840095 3.081649 12 1 0 1.621167 3.860383 2.647590 13 1 0 2.458033 5.405911 3.052957 14 6 0 -0.873357 4.838782 3.083578 15 1 0 -0.997235 3.891825 2.590838 16 1 0 -1.777820 5.422391 3.112411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.390707 2.113407 0.000000 4 H 2.150403 3.061054 1.074670 0.000000 5 H 2.114534 2.396144 1.076661 1.790075 0.000000 6 C 1.390738 2.118836 2.424116 2.774597 3.375217 7 H 2.128452 3.056569 2.722320 2.640829 3.773625 8 H 2.129191 2.433691 3.385897 3.817606 4.236911 9 C 2.903603 3.591535 2.714979 2.875838 3.509224 10 H 3.597710 4.441221 3.262966 3.058909 4.117840 11 C 2.674833 3.179015 3.154349 3.536739 4.015178 12 H 2.749117 2.871044 3.414606 4.063051 4.084667 13 H 3.478086 4.015002 4.059047 4.285133 4.995346 14 C 2.710668 3.250671 2.030900 2.395158 2.473066 15 H 2.863806 3.036174 2.393737 3.090237 2.502718 16 H 3.498208 4.098223 2.460455 2.488196 2.689028 6 7 8 9 10 6 C 0.000000 7 H 1.074415 0.000000 8 H 1.075941 1.801001 0.000000 9 C 2.681506 2.764904 3.489277 0.000000 10 H 3.188031 2.891180 4.026124 1.076283 0.000000 11 C 2.022293 2.397816 2.467305 1.388132 2.113926 12 H 2.389470 3.109444 2.567230 2.127181 3.053463 13 H 2.457442 2.565680 2.626582 2.127673 2.426276 14 C 3.156064 3.422333 4.063563 1.387444 2.116164 15 H 3.528491 4.061608 4.278530 2.140084 3.057486 16 H 4.014012 4.090278 4.996919 2.116970 2.407621 11 12 13 14 15 11 C 0.000000 12 H 1.074413 0.000000 13 H 1.076269 1.803696 0.000000 14 C 2.416303 2.714774 3.379456 0.000000 15 H 2.755472 2.619206 3.800642 1.074647 0.000000 16 H 3.371572 3.769488 4.236302 1.076793 1.795545 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 -1.425950 -0.011220 -0.263172 2 1 0 -1.821803 -0.035463 -1.263403 3 6 0 -0.988571 1.216869 0.221144 4 1 0 -0.868575 1.383166 1.276066 5 1 0 -1.311948 2.099859 -0.303218 6 6 0 -0.973033 -1.206352 0.285169 7 1 0 -0.792515 -1.255715 1.343159 8 1 0 -1.314159 -2.133913 -0.140169 9 6 0 1.429835 -0.016334 0.261592 10 1 0 1.833835 -0.049873 1.258610 11 6 0 0.967291 -1.205649 -0.284752 12 1 0 0.776996 -1.253290 -1.341104 13 1 0 1.297110 -2.136551 0.143030 14 6 0 0.993834 1.209639 -0.219962 15 1 0 0.872906 1.363365 -1.276661 16 1 0 1.307720 2.096695 0.303576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788015 3.9914701 2.4437758 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 231.1319709522 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926171 0.000250 -0.006157 0.377053 Ang= 44.31 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=4724609. 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) = -231.618344863 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 -0.000536797 0.002859971 -0.004601485 2 1 0.000587025 -0.000202537 0.000288606 3 6 -0.002063422 -0.001156090 0.001526329 4 1 0.004063813 0.000883636 -0.000769014 5 1 -0.000797430 0.000540110 -0.000636450 6 6 -0.001662507 0.000924101 0.001227190 7 1 0.000015788 -0.000014814 -0.000105906 8 1 0.000230449 0.000123098 -0.000872062 9 6 0.000643684 0.000554747 0.005903339 10 1 -0.000235886 -0.000031936 0.000047802 11 6 0.002095420 -0.002286546 -0.000442059 12 1 0.000380658 0.000375378 -0.000435620 13 1 0.000036585 -0.000434392 -0.000220355 14 6 -0.004904992 -0.000955538 -0.001098255 15 1 0.002543416 -0.000532203 0.001015910 16 1 -0.000395806 -0.000646985 -0.000827969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005903339 RMS 0.001735657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004182168 RMS 0.001083229 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10167 0.00432 0.01432 0.01541 0.01599 Eigenvalues --- 0.01964 0.02114 0.02310 0.02696 0.02888 Eigenvalues --- 0.03089 0.03476 0.03654 0.04014 0.05066 Eigenvalues --- 0.06581 0.07104 0.07545 0.08604 0.09199 Eigenvalues --- 0.10291 0.10595 0.11248 0.13330 0.13659 Eigenvalues --- 0.17145 0.17269 0.21477 0.28185 0.29545 Eigenvalues --- 0.36773 0.40071 0.40401 0.40508 0.40768 Eigenvalues --- 0.40833 0.40896 0.40946 0.41020 0.43995 Eigenvalues --- 0.44643 0.52009 Eigenvectors required to have negative eigenvalues: R10 A23 R7 R6 D38 1 -0.26678 -0.25364 0.24954 0.23689 -0.20814 R13 R2 R3 D35 D13 1 -0.19212 -0.19016 0.18688 -0.18564 -0.18355 RFO step: Lambda0=2.989969573D-05 Lambda=-2.60386382D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05935931 RMS(Int)= 0.00341231 Iteration 2 RMS(Cart)= 0.00370354 RMS(Int)= 0.00149287 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00149283 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00017 0.00000 -0.00008 -0.00008 2.03324 R2 2.62806 -0.00147 0.00000 0.00204 0.00238 2.63043 R3 2.62811 -0.00082 0.00000 -0.00997 -0.01014 2.61797 R4 2.03083 -0.00081 0.00000 -0.00186 -0.00124 2.02959 R5 2.03460 0.00034 0.00000 -0.00125 -0.00125 2.03334 R6 4.52351 -0.00063 0.00000 -0.03765 -0.03786 4.48564 R7 4.52619 -0.00157 0.00000 -0.02764 -0.02813 4.49806 R8 2.03035 -0.00006 0.00000 -0.00135 -0.00135 2.02899 R9 2.03323 0.00010 0.00000 0.00001 0.00001 2.03324 R10 4.51544 -0.00126 0.00000 0.01388 0.01446 4.52990 R11 2.03388 -0.00002 0.00000 -0.00109 -0.00109 2.03279 R12 2.62319 0.00156 0.00000 -0.00151 -0.00185 2.62134 R13 2.62189 0.00145 0.00000 0.01256 0.01273 2.63462 R14 2.03035 -0.00108 0.00000 -0.00196 -0.00268 2.02766 R15 2.03385 -0.00019 0.00000 -0.00181 -0.00181 2.03205 R16 2.03079 -0.00071 0.00000 -0.00220 -0.00181 2.02898 R17 2.03484 -0.00004 0.00000 -0.00195 -0.00195 2.03290 A1 2.04804 0.00051 0.00000 0.02144 0.02160 2.06964 A2 2.05666 -0.00091 0.00000 0.00771 0.00747 2.06413 A3 2.11663 0.00076 0.00000 -0.01484 -0.01568 2.10095 A4 2.11019 -0.00197 0.00000 -0.05132 -0.04994 2.06025 A5 2.04896 0.00154 0.00000 0.03525 0.03597 2.08493 A6 1.65159 -0.00047 0.00000 -0.07951 -0.08122 1.57037 A7 1.96569 0.00050 0.00000 0.02660 0.02504 1.99073 A8 2.11521 0.00148 0.00000 0.04572 0.04007 2.15529 A9 1.44913 -0.00042 0.00000 0.04534 0.04713 1.49626 A10 1.00331 -0.00139 0.00000 -0.01498 -0.01854 0.98477 A11 2.07425 0.00027 0.00000 0.00166 0.00143 2.07567 A12 2.07342 0.00003 0.00000 0.01305 0.01345 2.08687 A13 1.55785 -0.00008 0.00000 -0.00081 -0.00225 1.55560 A14 1.98552 0.00002 0.00000 0.00102 0.00075 1.98626 A15 2.14867 0.00088 0.00000 -0.00435 -0.00366 2.14500 A16 1.51699 -0.00145 0.00000 -0.01951 -0.01898 1.49801 A17 2.05214 0.00034 0.00000 0.02124 0.02115 2.07330 A18 2.05671 -0.00078 0.00000 0.00712 0.00721 2.06391 A19 2.11267 0.00086 0.00000 -0.01242 -0.01360 2.09908 A20 2.07599 -0.00014 0.00000 -0.01822 -0.01846 2.05752 A21 2.07431 0.00048 0.00000 0.01409 0.01468 2.08899 A22 1.98965 -0.00050 0.00000 0.00973 0.00980 1.99944 A23 0.99999 -0.00418 0.00000 -0.01447 -0.01538 0.98460 A24 1.66250 -0.00302 0.00000 -0.10298 -0.10473 1.55778 A25 2.11333 0.00209 0.00000 0.03874 0.03318 2.14651 A26 1.43366 0.00020 0.00000 0.07548 0.07715 1.51081 A27 2.09791 0.00016 0.00000 -0.02508 -0.02376 2.07416 A28 2.05733 0.00064 0.00000 0.02183 0.02311 2.08045 A29 1.97473 -0.00019 0.00000 0.01183 0.00966 1.98439 A30 1.00449 -0.00180 0.00000 -0.01056 -0.01425 0.99024 D1 2.81213 -0.00028 0.00000 0.05714 0.05598 2.86810 D2 0.28816 -0.00062 0.00000 0.02848 0.02755 0.31571 D3 -1.18731 0.00004 0.00000 0.01706 0.01810 -1.16922 D4 -0.70808 0.00058 0.00000 0.10110 0.09957 -0.60850 D5 3.05114 0.00024 0.00000 0.07244 0.07115 3.12229 D6 1.57567 0.00090 0.00000 0.06102 0.06169 1.63736 D7 -2.89366 0.00013 0.00000 0.02502 0.02436 -2.86930 D8 -0.34785 0.00069 0.00000 0.05356 0.05359 -0.29426 D9 1.15440 -0.00101 0.00000 0.03017 0.02976 1.18416 D10 0.62834 -0.00103 0.00000 -0.02198 -0.02207 0.60627 D11 -3.10903 -0.00047 0.00000 0.00657 0.00716 -3.10187 D12 -1.60679 -0.00216 0.00000 -0.01683 -0.01667 -1.62346 D13 1.90763 -0.00065 0.00000 -0.03592 -0.03617 1.87147 D14 -1.82475 0.00007 0.00000 -0.00404 -0.00385 -1.82860 D15 -0.15516 0.00058 0.00000 0.09241 0.09628 -0.05888 D16 -1.92888 0.00084 0.00000 -0.11105 -0.11012 -2.03900 D17 0.35135 -0.00126 0.00000 -0.21944 -0.22101 0.13035 D18 2.31091 -0.00075 0.00000 -0.15549 -0.15327 2.15764 D19 -1.92124 -0.00005 0.00000 -0.12241 -0.12231 -2.04355 D20 0.35100 -0.00114 0.00000 -0.22055 -0.22129 0.12971 D21 2.31169 -0.00103 0.00000 -0.15796 -0.15446 2.15724 D22 2.06653 0.00054 0.00000 -0.01262 -0.01394 2.05259 D23 -0.10783 -0.00012 0.00000 -0.01221 -0.01242 -0.12025 D24 -2.14160 0.00063 0.00000 0.00139 0.00072 -2.14088 D25 -2.89306 0.00098 0.00000 0.02326 0.02265 -2.87041 D26 -0.33360 0.00052 0.00000 0.03676 0.03692 -0.29669 D27 0.62651 -0.00008 0.00000 -0.02539 -0.02559 0.60092 D28 -3.09722 -0.00053 0.00000 -0.01190 -0.01133 -3.10855 D29 -1.19002 0.00104 0.00000 0.01412 0.01503 -1.17499 D30 2.81023 0.00076 0.00000 0.06620 0.06553 2.87576 D31 0.27391 -0.00028 0.00000 0.04656 0.04586 0.31977 D32 1.57264 0.00234 0.00000 0.06584 0.06597 1.63861 D33 -0.71029 0.00205 0.00000 0.11791 0.11647 -0.59382 D34 3.03658 0.00101 0.00000 0.09828 0.09679 3.13338 D35 -1.87539 0.00013 0.00000 0.01169 0.01351 -1.86188 D36 1.82144 0.00026 0.00000 -0.00316 -0.00223 1.81921 D37 -0.15487 0.00049 0.00000 0.09332 0.09652 -0.05835 D38 1.91049 -0.00191 0.00000 -0.05092 -0.05143 1.85905 D39 -1.80986 -0.00065 0.00000 -0.02813 -0.02761 -1.83747 Item Value Threshold Converged? Maximum Force 0.004182 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.218692 0.001800 NO RMS Displacement 0.061433 0.001200 NO Predicted change in Energy=-1.671146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362076 3.481200 5.034335 2 1 0 0.397961 2.431738 4.799813 3 6 0 -0.864149 4.136666 4.968718 4 1 0 -0.948943 5.097612 5.440833 5 1 0 -1.773125 3.560972 4.979283 6 6 0 1.544558 4.202134 4.999040 7 1 0 1.577868 5.168360 5.466077 8 1 0 2.485284 3.680135 5.013511 9 6 0 0.318319 5.517568 3.044855 10 1 0 0.283252 6.565939 3.283249 11 6 0 1.539151 4.861038 3.097044 12 1 0 1.613941 3.901940 2.621803 13 1 0 2.450862 5.431195 3.098975 14 6 0 -0.871773 4.792252 3.081490 15 1 0 -0.903528 3.825304 2.615857 16 1 0 -1.808923 5.319390 3.047676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 C 1.391966 2.127964 0.000000 4 H 2.120566 3.054823 1.074011 0.000000 5 H 2.137400 2.453772 1.075998 1.803765 0.000000 6 C 1.385371 2.118650 2.409787 2.686002 3.379127 7 H 2.123926 3.053718 2.697259 2.527927 3.748309 8 H 2.132608 2.441532 3.380699 3.739754 4.260213 9 C 2.847233 3.550855 2.646955 2.742813 3.456070 10 H 3.547975 4.405082 3.171546 2.886079 4.016845 11 C 2.653781 3.178559 3.131091 3.426357 4.025440 12 H 2.750363 2.895484 3.421116 3.993111 4.140795 13 H 3.451249 4.012978 4.020079 4.141768 4.987520 14 C 2.656095 3.183848 1.997869 2.380273 2.435181 15 H 2.751217 2.899235 2.373700 3.098600 2.532164 16 H 3.469725 4.034707 2.445780 2.552636 2.612360 6 7 8 9 10 6 C 0.000000 7 H 1.073698 0.000000 8 H 1.075945 1.800843 0.000000 9 C 2.655724 2.751496 3.456516 0.000000 10 H 3.181573 2.897240 4.021271 1.075706 0.000000 11 C 2.012902 2.389198 2.441832 1.387151 2.125710 12 H 2.397120 3.113682 2.555133 2.113732 3.050432 13 H 2.437668 2.536607 2.594773 2.134977 2.453596 14 C 3.140683 3.439252 4.029806 1.394182 2.126206 15 H 3.437250 4.010596 4.153777 2.130893 3.060219 16 H 4.037563 4.164352 4.999188 2.136455 2.446747 11 12 13 14 15 11 C 0.000000 12 H 1.072994 0.000000 13 H 1.075313 1.807415 0.000000 14 C 2.411955 2.680063 3.383556 0.000000 15 H 2.696473 2.518642 3.750229 1.073691 0.000000 16 H 3.379663 3.729146 4.261560 1.075764 1.799584 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 -1.391332 0.114475 -0.283421 2 1 0 -1.784810 0.144644 -1.284383 3 6 0 -0.858110 1.280742 0.257934 4 1 0 -0.705499 1.320502 1.320304 5 1 0 -1.102256 2.229995 -0.186007 6 6 0 -1.071495 -1.119579 0.258860 7 1 0 -0.922774 -1.198071 1.319307 8 1 0 -1.461599 -2.015031 -0.192406 9 6 0 1.388327 -0.118910 0.287340 10 1 0 1.777924 -0.149574 1.289547 11 6 0 0.866104 -1.280548 -0.262268 12 1 0 0.718036 -1.310683 -1.324569 13 1 0 1.096596 -2.231337 0.184019 14 6 0 1.065655 1.123134 -0.257593 15 1 0 0.915228 1.200219 -1.317896 16 1 0 1.474257 2.013455 0.186975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890716 4.1007714 2.5015921 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 232.4948093254 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 -0.000766 0.001463 0.040963 Ang= -4.70 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=4724691. 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) = -231.618954031 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0016 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 -0.000390110 -0.003677616 0.005264653 2 1 -0.000461120 0.000291453 -0.000579677 3 6 0.000803044 0.000591378 -0.001912881 4 1 -0.001383360 -0.000025406 0.000633741 5 1 0.000488819 -0.000404680 0.000770194 6 6 0.000273640 -0.001750196 0.001055686 7 1 0.000178128 0.000426964 -0.000126479 8 1 -0.000501882 -0.000714365 0.000592722 9 6 -0.001007505 0.001374988 -0.006567829 10 1 0.000243516 -0.000233307 0.000544052 11 6 -0.003397991 0.003148876 -0.001229446 12 1 0.002198293 -0.001000489 0.000515900 13 1 -0.000131643 0.000384225 -0.001072236 14 6 0.002812296 0.000921251 0.003299240 15 1 0.000139249 0.000144368 -0.001499531 16 1 0.000136624 0.000522556 0.000311890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006567829 RMS 0.001795531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006826892 RMS 0.001480236 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09671 0.00484 0.00896 0.01517 0.01577 Eigenvalues --- 0.01962 0.02147 0.02304 0.02587 0.02776 Eigenvalues --- 0.03091 0.03564 0.03911 0.04865 0.05095 Eigenvalues --- 0.06996 0.07151 0.07646 0.08628 0.10125 Eigenvalues --- 0.10368 0.11095 0.11299 0.13503 0.13961 Eigenvalues --- 0.17336 0.17666 0.23907 0.28158 0.30552 Eigenvalues --- 0.37104 0.40152 0.40502 0.40752 0.40779 Eigenvalues --- 0.40841 0.40899 0.40951 0.41280 0.43976 Eigenvalues --- 0.44579 0.52064 Eigenvectors required to have negative eigenvalues: R7 R6 R10 A23 D35 1 0.27930 0.27583 -0.25505 -0.25110 -0.19744 R13 R3 R2 D38 R12 1 -0.19418 0.18984 -0.18745 -0.18712 0.18071 RFO step: Lambda0=1.612144668D-04 Lambda=-9.25890947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01583502 RMS(Int)= 0.00020038 Iteration 2 RMS(Cart)= 0.00019828 RMS(Int)= 0.00009692 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 -0.00017 0.00000 -0.00012 -0.00012 2.03312 R2 2.63043 0.00083 0.00000 -0.00510 -0.00510 2.62533 R3 2.61797 0.00021 0.00000 0.00709 0.00718 2.62515 R4 2.02959 0.00132 0.00000 0.00105 0.00101 2.03060 R5 2.03334 -0.00019 0.00000 0.00012 0.00012 2.03346 R6 4.48564 0.00034 0.00000 0.03951 0.03957 4.52521 R7 4.49806 0.00141 0.00000 0.03003 0.03007 4.52813 R8 2.02899 0.00033 0.00000 0.00116 0.00116 2.03016 R9 2.03324 -0.00008 0.00000 0.00016 0.00016 2.03340 R10 4.52990 0.00322 0.00000 -0.01214 -0.01224 4.51766 R11 2.03279 -0.00011 0.00000 0.00031 0.00031 2.03310 R12 2.62134 -0.00124 0.00000 0.00383 0.00382 2.62516 R13 2.63462 -0.00102 0.00000 -0.00886 -0.00895 2.62567 R14 2.02766 0.00133 0.00000 0.00170 0.00182 2.02949 R15 2.03205 0.00009 0.00000 0.00127 0.00127 2.03332 R16 2.02898 0.00125 0.00000 0.00136 0.00129 2.03027 R17 2.03290 0.00013 0.00000 0.00057 0.00057 2.03347 A1 2.06964 0.00006 0.00000 -0.00774 -0.00783 2.06181 A2 2.06413 0.00133 0.00000 -0.00184 -0.00188 2.06225 A3 2.10095 -0.00174 0.00000 0.00347 0.00341 2.10436 A4 2.06025 0.00212 0.00000 0.01407 0.01405 2.07430 A5 2.08493 -0.00195 0.00000 -0.00913 -0.00907 2.07586 A6 1.57037 0.00041 0.00000 0.01061 0.01058 1.58095 A7 1.99073 -0.00030 0.00000 -0.00452 -0.00453 1.98620 A8 2.15529 -0.00152 0.00000 -0.01299 -0.01306 2.14223 A9 1.49626 0.00054 0.00000 -0.00291 -0.00291 1.49336 A10 0.98477 0.00164 0.00000 0.01006 0.00997 0.99474 A11 2.07567 -0.00075 0.00000 0.00047 0.00043 2.07611 A12 2.08687 0.00006 0.00000 -0.01126 -0.01133 2.07554 A13 1.55560 0.00137 0.00000 0.02584 0.02573 1.58133 A14 1.98626 0.00037 0.00000 0.00033 0.00024 1.98650 A15 2.14500 -0.00160 0.00000 -0.00389 -0.00405 2.14096 A16 1.49801 0.00090 0.00000 -0.00762 -0.00735 1.49066 A17 2.07330 -0.00040 0.00000 -0.01158 -0.01157 2.06173 A18 2.06391 0.00093 0.00000 -0.00180 -0.00187 2.06204 A19 2.09908 -0.00093 0.00000 0.00606 0.00582 2.10490 A20 2.05752 0.00193 0.00000 0.01898 0.01916 2.07669 A21 2.08899 -0.00077 0.00000 -0.01337 -0.01339 2.07560 A22 1.99944 -0.00058 0.00000 -0.01385 -0.01401 1.98543 A23 0.98460 0.00683 0.00000 0.01178 0.01185 0.99645 A24 1.55778 0.00387 0.00000 0.02100 0.02092 1.57869 A25 2.14651 -0.00225 0.00000 -0.00611 -0.00622 2.14029 A26 1.51081 0.00002 0.00000 -0.01702 -0.01699 1.49382 A27 2.07416 -0.00047 0.00000 0.00238 0.00235 2.07651 A28 2.08045 -0.00112 0.00000 -0.00438 -0.00425 2.07619 A29 1.98439 0.00042 0.00000 0.00146 0.00139 1.98578 A30 0.99024 0.00211 0.00000 0.00588 0.00577 0.99601 D1 2.86810 0.00062 0.00000 0.00196 0.00196 2.87006 D2 0.31571 0.00092 0.00000 0.00257 0.00256 0.31827 D3 -1.16922 -0.00003 0.00000 -0.00054 -0.00042 -1.16964 D4 -0.60850 -0.00029 0.00000 -0.01885 -0.01883 -0.62733 D5 3.12229 0.00001 0.00000 -0.01823 -0.01822 3.10407 D6 1.63736 -0.00094 0.00000 -0.02135 -0.02121 1.61615 D7 -2.86930 -0.00020 0.00000 -0.00119 -0.00115 -2.87045 D8 -0.29426 -0.00072 0.00000 -0.02118 -0.02107 -0.31533 D9 1.18416 0.00110 0.00000 -0.01443 -0.01444 1.16972 D10 0.60627 0.00094 0.00000 0.02067 0.02076 0.62703 D11 -3.10187 0.00042 0.00000 0.00067 0.00084 -3.10104 D12 -1.62346 0.00224 0.00000 0.00743 0.00747 -1.61599 D13 1.87147 0.00117 0.00000 0.00361 0.00356 1.87503 D14 -1.82860 0.00029 0.00000 0.00107 0.00108 -1.82752 D15 -0.05888 -0.00011 0.00000 -0.01392 -0.01373 -0.07261 D16 -2.03900 -0.00220 0.00000 0.01146 0.01161 -2.02739 D17 0.13035 0.00016 0.00000 0.03212 0.03202 0.16237 D18 2.15764 -0.00019 0.00000 0.02142 0.02149 2.17914 D19 -2.04355 -0.00134 0.00000 0.01574 0.01587 -2.02768 D20 0.12971 0.00011 0.00000 0.03248 0.03249 0.16220 D21 2.15724 0.00007 0.00000 0.02091 0.02111 2.17834 D22 2.05259 -0.00148 0.00000 -0.02743 -0.02737 2.02522 D23 -0.12025 -0.00091 0.00000 -0.04639 -0.04631 -0.16656 D24 -2.14088 -0.00160 0.00000 -0.04069 -0.04071 -2.18159 D25 -2.87041 -0.00185 0.00000 0.00012 0.00022 -2.87019 D26 -0.29669 -0.00095 0.00000 -0.01963 -0.01951 -0.31620 D27 0.60092 -0.00068 0.00000 0.02543 0.02552 0.62644 D28 -3.10855 0.00023 0.00000 0.00568 0.00580 -3.10275 D29 -1.17499 -0.00140 0.00000 0.00257 0.00269 -1.17230 D30 2.87576 -0.00114 0.00000 -0.00543 -0.00537 2.87039 D31 0.31977 0.00086 0.00000 -0.00492 -0.00489 0.31488 D32 1.63861 -0.00281 0.00000 -0.02443 -0.02442 1.61419 D33 -0.59382 -0.00255 0.00000 -0.03244 -0.03248 -0.62630 D34 3.13338 -0.00056 0.00000 -0.03192 -0.03200 3.10138 D35 -1.86188 0.00182 0.00000 -0.01404 -0.01379 -1.87567 D36 1.81921 0.00108 0.00000 0.00527 0.00548 1.82468 D37 -0.05835 -0.00007 0.00000 -0.01422 -0.01412 -0.07247 D38 1.85905 0.00327 0.00000 0.01326 0.01318 1.87224 D39 -1.83747 0.00090 0.00000 0.01087 0.01088 -1.82659 Item Value Threshold Converged? Maximum Force 0.006827 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.062125 0.001800 NO RMS Displacement 0.015760 0.001200 NO Predicted change in Energy=-3.913812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358995 3.477523 5.051545 2 1 0 0.389455 2.428741 4.813525 3 6 0 -0.865626 4.129810 4.981660 4 1 0 -0.968180 5.091666 5.449600 5 1 0 -1.768531 3.544483 4.989730 6 6 0 1.546479 4.196474 4.998813 7 1 0 1.590809 5.162439 5.466887 8 1 0 2.479914 3.661496 5.017109 9 6 0 0.316139 5.518961 3.022090 10 1 0 0.284981 6.567927 3.259143 11 6 0 1.540925 4.867387 3.093901 12 1 0 1.646816 3.905530 2.628063 13 1 0 2.443274 5.453456 3.088230 14 6 0 -0.871663 4.799879 3.073206 15 1 0 -0.915502 3.833425 2.605956 16 1 0 -1.805453 5.334245 3.053103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075883 0.000000 3 C 1.389266 2.120644 0.000000 4 H 2.127275 3.055967 1.074547 0.000000 5 H 2.129477 2.435740 1.076063 1.801616 0.000000 6 C 1.389169 2.120829 2.413087 2.707043 3.378530 7 H 2.128102 3.056671 2.708476 2.560026 3.759073 8 H 2.129161 2.435395 3.378344 3.757896 4.250144 9 C 2.878887 3.572684 2.676980 2.779363 3.480807 10 H 3.573344 4.422656 3.199278 2.923673 4.043892 11 C 2.676013 3.198434 3.146289 3.448945 4.036922 12 H 2.777577 2.922003 3.449939 4.025691 4.168023 13 H 3.478957 4.042737 4.035584 4.164730 4.999919 14 C 2.678986 3.200222 2.022678 2.396185 2.460377 15 H 2.780631 2.923937 2.394639 3.110024 2.548239 16 H 3.482243 4.044584 2.460339 2.550111 2.637259 6 7 8 9 10 6 C 0.000000 7 H 1.074312 0.000000 8 H 1.076029 1.801565 0.000000 9 C 2.677712 2.780095 3.480258 0.000000 10 H 3.200253 2.924846 4.044196 1.075870 0.000000 11 C 2.019615 2.391779 2.456542 1.389175 2.120504 12 H 2.390642 3.105138 2.541878 2.128173 3.056340 13 H 2.456537 2.543502 2.633066 2.129171 2.435054 14 C 3.149519 3.453249 4.038284 1.389447 2.120941 15 H 3.452378 4.028995 4.167981 2.128647 3.057011 16 H 4.039276 4.170188 5.001977 2.129843 2.436049 11 12 13 14 15 11 C 0.000000 12 H 1.073959 0.000000 13 H 1.075985 1.800604 0.000000 14 C 2.413620 2.709381 3.378786 0.000000 15 H 2.709465 2.563428 3.760115 1.074372 0.000000 16 H 3.379033 3.760325 4.250544 1.076065 1.801225 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 -1.412336 0.018904 -0.277351 2 1 0 -1.802906 0.025031 -1.279819 3 6 0 -0.961011 1.219168 0.257185 4 1 0 -0.807884 1.289061 1.318467 5 1 0 -1.274429 2.142431 -0.198080 6 6 0 -0.993714 -1.193696 0.255704 7 1 0 -0.841797 -1.270739 1.316427 8 1 0 -1.329907 -2.107348 -0.202609 9 6 0 1.412409 -0.018854 0.277068 10 1 0 1.803900 -0.024294 1.279166 11 6 0 0.959884 -1.219302 -0.255803 12 1 0 0.804938 -1.292523 -1.316000 13 1 0 1.271743 -2.142027 0.201435 14 6 0 0.995060 1.194062 -0.256992 15 1 0 0.842174 1.270634 -1.317670 16 1 0 1.332415 2.108084 0.199813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881263 4.0321836 2.4699650 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 231.7141239891 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.000646 -0.000313 -0.035254 Ang= 4.04 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=4724635. 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) = -231.619318239 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442608 -0.000092819 -0.000241532 2 1 0.000043912 -0.000016665 0.000049576 3 6 0.000079738 -0.000070885 0.000501408 4 1 0.000006230 -0.000066688 -0.000343033 5 1 -0.000026052 0.000100122 -0.000169721 6 6 0.000183552 0.000180720 -0.000157226 7 1 -0.000107544 -0.000061919 0.000012321 8 1 0.000053887 0.000098235 0.000021780 9 6 -0.000475093 -0.000078488 0.000059131 10 1 -0.000037316 0.000010058 -0.000033676 11 6 0.000347822 -0.000003396 0.000116595 12 1 -0.000182323 -0.000176839 -0.000175862 13 1 0.000059949 0.000001575 0.000032254 14 6 0.000291154 0.000171212 0.000061999 15 1 0.000184913 0.000046881 0.000149928 16 1 0.000019780 -0.000041106 0.000116059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501408 RMS 0.000175395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382253 RMS 0.000091308 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10296 0.00651 0.01204 0.01559 0.01620 Eigenvalues --- 0.01969 0.02252 0.02324 0.02638 0.02858 Eigenvalues --- 0.03149 0.03596 0.03857 0.04859 0.05395 Eigenvalues --- 0.07055 0.07169 0.07686 0.08621 0.10154 Eigenvalues --- 0.10353 0.11057 0.11566 0.13407 0.13946 Eigenvalues --- 0.17313 0.17663 0.24423 0.28250 0.30848 Eigenvalues --- 0.37230 0.40166 0.40500 0.40752 0.40779 Eigenvalues --- 0.40842 0.40905 0.40961 0.41340 0.44013 Eigenvalues --- 0.44758 0.52060 Eigenvectors required to have negative eigenvalues: R6 R7 R10 A23 D35 1 0.27530 0.26937 -0.25435 -0.25300 -0.20056 R13 R3 R2 R12 D38 1 -0.19942 0.19351 -0.19097 0.18427 -0.18282 RFO step: Lambda0=8.708022340D-07 Lambda=-1.05543107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238018 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00001 0.00000 -0.00006 -0.00006 2.03306 R2 2.62533 -0.00020 0.00000 0.00009 0.00009 2.62542 R3 2.62515 0.00024 0.00000 0.00036 0.00036 2.62551 R4 2.03060 -0.00013 0.00000 -0.00046 -0.00046 2.03014 R5 2.03346 -0.00003 0.00000 -0.00010 -0.00010 2.03337 R6 4.52521 -0.00010 0.00000 -0.00291 -0.00291 4.52230 R7 4.52813 -0.00019 0.00000 -0.00596 -0.00596 4.52217 R8 2.03016 -0.00005 0.00000 -0.00023 -0.00023 2.02993 R9 2.03340 0.00000 0.00000 -0.00010 -0.00010 2.03330 R10 4.51766 -0.00002 0.00000 0.00278 0.00278 4.52044 R11 2.03310 0.00000 0.00000 -0.00006 -0.00006 2.03304 R12 2.62516 0.00017 0.00000 0.00019 0.00019 2.62535 R13 2.62567 -0.00038 0.00000 -0.00049 -0.00049 2.62518 R14 2.02949 0.00014 0.00000 0.00061 0.00061 2.03010 R15 2.03332 0.00005 0.00000 -0.00001 -0.00001 2.03331 R16 2.03027 -0.00005 0.00000 -0.00027 -0.00027 2.03000 R17 2.03347 -0.00004 0.00000 -0.00016 -0.00016 2.03331 A1 2.06181 0.00010 0.00000 0.00122 0.00122 2.06303 A2 2.06225 -0.00004 0.00000 0.00037 0.00037 2.06261 A3 2.10436 -0.00006 0.00000 -0.00119 -0.00119 2.10317 A4 2.07430 0.00012 0.00000 0.00062 0.00062 2.07492 A5 2.07586 0.00003 0.00000 0.00159 0.00158 2.07745 A6 1.58095 -0.00015 0.00000 -0.00269 -0.00269 1.57826 A7 1.98620 -0.00006 0.00000 0.00024 0.00023 1.98643 A8 2.14223 -0.00002 0.00000 -0.00074 -0.00074 2.14148 A9 1.49336 0.00001 0.00000 -0.00037 -0.00037 1.49299 A10 0.99474 0.00003 0.00000 0.00064 0.00063 0.99537 A11 2.07611 -0.00006 0.00000 -0.00134 -0.00134 2.07476 A12 2.07554 0.00006 0.00000 0.00150 0.00150 2.07704 A13 1.58133 -0.00001 0.00000 -0.00186 -0.00186 1.57947 A14 1.98650 -0.00001 0.00000 -0.00021 -0.00021 1.98629 A15 2.14096 0.00009 0.00000 0.00047 0.00047 2.14143 A16 1.49066 -0.00004 0.00000 0.00228 0.00228 1.49294 A17 2.06173 0.00008 0.00000 0.00157 0.00157 2.06330 A18 2.06204 -0.00002 0.00000 0.00105 0.00105 2.06309 A19 2.10490 -0.00006 0.00000 -0.00229 -0.00229 2.10261 A20 2.07669 -0.00009 0.00000 -0.00191 -0.00191 2.07478 A21 2.07560 0.00008 0.00000 0.00174 0.00174 2.07735 A22 1.98543 0.00000 0.00000 0.00116 0.00116 1.98658 A23 0.99645 -0.00019 0.00000 -0.00019 -0.00018 0.99627 A24 1.57869 0.00006 0.00000 0.00123 0.00123 1.57992 A25 2.14029 0.00000 0.00000 0.00137 0.00137 2.14166 A26 1.49382 -0.00009 0.00000 -0.00103 -0.00103 1.49279 A27 2.07651 -0.00001 0.00000 -0.00303 -0.00303 2.07348 A28 2.07619 -0.00001 0.00000 0.00105 0.00105 2.07724 A29 1.98578 0.00004 0.00000 0.00138 0.00138 1.98716 A30 0.99601 -0.00001 0.00000 -0.00071 -0.00071 0.99530 D1 2.87006 0.00002 0.00000 0.00074 0.00074 2.87080 D2 0.31827 -0.00014 0.00000 -0.00378 -0.00379 0.31449 D3 -1.16964 -0.00006 0.00000 -0.00181 -0.00181 -1.17145 D4 -0.62733 0.00002 0.00000 0.00209 0.00209 -0.62524 D5 3.10407 -0.00013 0.00000 -0.00243 -0.00243 3.10163 D6 1.61615 -0.00006 0.00000 -0.00046 -0.00046 1.61570 D7 -2.87045 0.00001 0.00000 -0.00038 -0.00038 -2.87084 D8 -0.31533 -0.00002 0.00000 -0.00055 -0.00055 -0.31588 D9 1.16972 -0.00007 0.00000 0.00097 0.00097 1.17069 D10 0.62703 -0.00003 0.00000 -0.00191 -0.00191 0.62512 D11 -3.10104 -0.00006 0.00000 -0.00207 -0.00207 -3.10311 D12 -1.61599 -0.00011 0.00000 -0.00055 -0.00055 -1.61654 D13 1.87503 -0.00011 0.00000 -0.00191 -0.00191 1.87312 D14 -1.82752 0.00006 0.00000 0.00282 0.00282 -1.82470 D15 -0.07261 0.00002 0.00000 0.00208 0.00208 -0.07052 D16 -2.02739 -0.00006 0.00000 -0.00304 -0.00304 -2.03043 D17 0.16237 -0.00004 0.00000 -0.00474 -0.00473 0.15763 D18 2.17914 -0.00011 0.00000 -0.00487 -0.00486 2.17427 D19 -2.02768 -0.00006 0.00000 -0.00229 -0.00229 -2.02997 D20 0.16220 -0.00004 0.00000 -0.00454 -0.00454 0.15765 D21 2.17834 -0.00005 0.00000 -0.00327 -0.00327 2.17507 D22 2.02522 0.00010 0.00000 0.00464 0.00464 2.02986 D23 -0.16656 0.00013 0.00000 0.00761 0.00761 -0.15894 D24 -2.18159 0.00016 0.00000 0.00623 0.00623 -2.17536 D25 -2.87019 0.00006 0.00000 -0.00109 -0.00109 -2.87128 D26 -0.31620 0.00004 0.00000 0.00111 0.00111 -0.31509 D27 0.62644 0.00004 0.00000 -0.00237 -0.00237 0.62407 D28 -3.10275 0.00002 0.00000 -0.00017 -0.00017 -3.10292 D29 -1.17230 0.00005 0.00000 0.00108 0.00108 -1.17122 D30 2.87039 0.00001 0.00000 -0.00011 -0.00011 2.87028 D31 0.31488 -0.00002 0.00000 0.00054 0.00055 0.31543 D32 1.61419 0.00009 0.00000 0.00246 0.00246 1.61666 D33 -0.62630 0.00005 0.00000 0.00127 0.00127 -0.62503 D34 3.10138 0.00001 0.00000 0.00192 0.00192 3.10330 D35 -1.87567 0.00002 0.00000 0.00285 0.00285 -1.87282 D36 1.82468 0.00001 0.00000 0.00050 0.00050 1.82519 D37 -0.07247 0.00002 0.00000 0.00192 0.00193 -0.07054 D38 1.87224 0.00009 0.00000 0.00213 0.00213 1.87437 D39 -1.82659 0.00011 0.00000 0.00149 0.00150 -1.82510 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.010384 0.001800 NO RMS Displacement 0.002381 0.001200 NO Predicted change in Energy=-4.841393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358542 3.476736 5.050896 2 1 0 0.389643 2.427920 4.813262 3 6 0 -0.865887 4.129579 4.981861 4 1 0 -0.968058 5.091676 5.448831 5 1 0 -1.769830 3.545916 4.987077 6 6 0 1.545597 4.196797 4.998587 7 1 0 1.587355 5.162840 5.466457 8 1 0 2.480244 3.664086 5.017963 9 6 0 0.316575 5.520280 3.023320 10 1 0 0.285414 6.569243 3.260240 11 6 0 1.540896 4.867321 3.092386 12 1 0 1.642505 3.904739 2.626348 13 1 0 2.444854 5.450893 3.085944 14 6 0 -0.870005 4.799779 3.075696 15 1 0 -0.910007 3.833763 2.607527 16 1 0 -1.805005 5.331876 3.056165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389314 2.121420 0.000000 4 H 2.127499 3.056616 1.074305 0.000000 5 H 2.130451 2.437919 1.076012 1.801508 0.000000 6 C 1.389361 2.121203 2.412479 2.705918 3.378733 7 H 2.127350 3.056299 2.705708 2.556465 3.756985 8 H 2.130213 2.437340 3.378547 3.756920 4.251829 9 C 2.879045 3.573783 2.677340 2.777965 3.479589 10 H 3.574269 4.424172 3.200225 2.923069 4.043081 11 C 2.677209 3.199606 3.147537 3.449351 4.036938 12 H 2.776721 2.921173 3.448337 4.023714 4.164832 13 H 3.480090 4.043004 4.037496 4.166562 5.000680 14 C 2.676039 3.198682 2.020557 2.393030 2.456671 15 H 2.776100 2.920745 2.393098 3.107849 2.546450 16 H 3.478711 4.041885 2.456780 2.546179 2.630458 6 7 8 9 10 6 C 0.000000 7 H 1.074191 0.000000 8 H 1.075974 1.801294 0.000000 9 C 2.676525 2.776971 3.479299 0.000000 10 H 3.199752 2.922399 4.043118 1.075837 0.000000 11 C 2.020700 2.392845 2.457233 1.389277 2.121544 12 H 2.392113 3.106780 2.545494 2.127358 3.056648 13 H 2.457564 2.546590 2.631849 2.130330 2.438086 14 C 3.145828 3.447633 4.035637 1.389186 2.121333 15 H 3.446586 4.022032 4.163267 2.126435 3.055800 16 H 4.035833 4.164876 4.999354 2.130182 2.437741 11 12 13 14 15 11 C 0.000000 12 H 1.074281 0.000000 13 H 1.075982 1.801550 0.000000 14 C 2.411905 2.704759 3.378216 0.000000 15 H 2.703748 2.553568 3.754874 1.074229 0.000000 16 H 3.378192 3.755901 4.251629 1.075980 1.801843 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 -1.412344 -0.009902 -0.277837 2 1 0 -1.803755 -0.013028 -1.279955 3 6 0 -0.986071 1.199502 0.256791 4 1 0 -0.832999 1.272736 1.317610 5 1 0 -1.315411 2.116883 -0.199006 6 6 0 -0.968235 -1.212910 0.256824 7 1 0 -0.814055 -1.283659 1.317536 8 1 0 -1.285309 -2.134839 -0.198404 9 6 0 1.412454 0.010059 0.278055 10 1 0 1.804538 0.013249 1.279896 11 6 0 0.986090 -1.199236 -0.256649 12 1 0 0.831975 -1.271908 -1.317332 13 1 0 1.316393 -2.116613 0.198385 14 6 0 0.968041 1.212601 -0.256946 15 1 0 0.814119 1.281597 -1.317849 16 1 0 1.284900 2.134900 0.197697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909102 4.0333482 2.4717609 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 231.7581159245 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000199 -0.000097 -0.010350 Ang= 1.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321862 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082249 0.000056005 0.000058080 2 1 -0.000031727 0.000003927 -0.000013425 3 6 0.000059258 -0.000013993 -0.000140248 4 1 0.000027951 -0.000021811 -0.000062777 5 1 0.000042168 -0.000027390 0.000051795 6 6 -0.000050333 -0.000091342 0.000060063 7 1 -0.000016727 0.000055756 -0.000016924 8 1 0.000007294 -0.000023257 -0.000011563 9 6 0.000066422 0.000025445 -0.000023505 10 1 0.000034564 -0.000006504 0.000030361 11 6 -0.000031879 0.000005661 0.000082181 12 1 -0.000004691 0.000045985 -0.000013150 13 1 -0.000000900 0.000005494 0.000008066 14 6 -0.000040134 0.000056516 -0.000046778 15 1 -0.000133360 -0.000048059 0.000078062 16 1 -0.000010153 -0.000022435 -0.000040238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140248 RMS 0.000050111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095302 RMS 0.000035703 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10446 0.00641 0.01114 0.01561 0.01643 Eigenvalues --- 0.01974 0.02276 0.02459 0.02616 0.02883 Eigenvalues --- 0.03120 0.03593 0.04131 0.04806 0.05991 Eigenvalues --- 0.07180 0.07288 0.07720 0.08618 0.10191 Eigenvalues --- 0.10423 0.11134 0.11768 0.13416 0.14052 Eigenvalues --- 0.17329 0.17717 0.24662 0.28250 0.31093 Eigenvalues --- 0.37290 0.40188 0.40501 0.40762 0.40803 Eigenvalues --- 0.40843 0.40914 0.40968 0.41383 0.44036 Eigenvalues --- 0.44941 0.52057 Eigenvectors required to have negative eigenvalues: R6 R7 R10 A23 D35 1 0.27335 0.26706 -0.25510 -0.25432 -0.20301 R13 R3 R2 R12 D38 1 -0.20167 0.19518 -0.19028 0.18358 -0.18214 RFO step: Lambda0=6.106866415D-09 Lambda=-1.44778738D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075681 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62542 -0.00004 0.00000 -0.00017 -0.00017 2.62526 R3 2.62551 -0.00009 0.00000 -0.00030 -0.00030 2.62522 R4 2.03014 -0.00001 0.00000 -0.00012 -0.00012 2.03002 R5 2.03337 -0.00002 0.00000 -0.00007 -0.00007 2.03330 R6 4.52230 -0.00002 0.00000 -0.00140 -0.00140 4.52089 R7 4.52217 -0.00004 0.00000 -0.00116 -0.00116 4.52101 R8 2.02993 0.00004 0.00000 0.00009 0.00009 2.03001 R9 2.03330 0.00002 0.00000 0.00002 0.00002 2.03332 R10 4.52044 -0.00002 0.00000 0.00029 0.00029 4.52073 R11 2.03304 0.00000 0.00000 -0.00001 -0.00001 2.03303 R12 2.62535 -0.00002 0.00000 -0.00002 -0.00002 2.62533 R13 2.62518 0.00010 0.00000 0.00021 0.00021 2.62539 R14 2.03010 0.00000 0.00000 -0.00013 -0.00013 2.02997 R15 2.03331 0.00000 0.00000 -0.00001 -0.00001 2.03330 R16 2.03000 0.00003 0.00000 0.00010 0.00010 2.03010 R17 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06303 -0.00004 0.00000 -0.00006 -0.00006 2.06297 A2 2.06261 0.00005 0.00000 0.00043 0.00043 2.06305 A3 2.10317 -0.00001 0.00000 -0.00037 -0.00037 2.10281 A4 2.07492 -0.00004 0.00000 -0.00064 -0.00064 2.07428 A5 2.07745 -0.00002 0.00000 -0.00007 -0.00007 2.07738 A6 1.57826 0.00009 0.00000 0.00122 0.00122 1.57948 A7 1.98643 0.00003 0.00000 0.00052 0.00052 1.98695 A8 2.14148 -0.00003 0.00000 -0.00078 -0.00078 2.14070 A9 1.49299 -0.00001 0.00000 -0.00010 -0.00010 1.49289 A10 0.99537 0.00003 0.00000 0.00085 0.00085 0.99622 A11 2.07476 -0.00001 0.00000 -0.00028 -0.00028 2.07448 A12 2.07704 0.00000 0.00000 0.00027 0.00027 2.07731 A13 1.57947 0.00002 0.00000 -0.00001 -0.00001 1.57946 A14 1.98629 0.00002 0.00000 0.00024 0.00024 1.98653 A15 2.14143 -0.00005 0.00000 -0.00050 -0.00050 2.14092 A16 1.49294 0.00001 0.00000 0.00024 0.00024 1.49318 A17 2.06330 -0.00005 0.00000 -0.00038 -0.00038 2.06292 A18 2.06309 0.00002 0.00000 -0.00009 -0.00009 2.06301 A19 2.10261 0.00002 0.00000 0.00035 0.00035 2.10296 A20 2.07478 -0.00001 0.00000 -0.00018 -0.00018 2.07460 A21 2.07735 -0.00001 0.00000 -0.00015 -0.00015 2.07720 A22 1.98658 0.00001 0.00000 -0.00009 -0.00009 1.98650 A23 0.99627 -0.00001 0.00000 -0.00021 -0.00021 0.99606 A24 1.57992 -0.00009 0.00000 -0.00122 -0.00122 1.57870 A25 2.14166 -0.00003 0.00000 -0.00109 -0.00109 2.14057 A26 1.49279 0.00006 0.00000 0.00088 0.00088 1.49367 A27 2.07348 0.00008 0.00000 0.00159 0.00159 2.07507 A28 2.07724 0.00001 0.00000 0.00006 0.00006 2.07730 A29 1.98716 -0.00005 0.00000 -0.00086 -0.00086 1.98630 A30 0.99530 0.00002 0.00000 0.00097 0.00097 0.99627 D1 2.87080 0.00000 0.00000 0.00083 0.00083 2.87163 D2 0.31449 0.00005 0.00000 0.00103 0.00103 0.31552 D3 -1.17145 0.00002 0.00000 0.00045 0.00045 -1.17099 D4 -0.62524 0.00002 0.00000 0.00094 0.00094 -0.62430 D5 3.10163 0.00006 0.00000 0.00114 0.00114 3.10277 D6 1.61570 0.00003 0.00000 0.00056 0.00056 1.61626 D7 -2.87084 -0.00001 0.00000 -0.00012 -0.00012 -2.87096 D8 -0.31588 0.00001 0.00000 0.00037 0.00037 -0.31551 D9 1.17069 0.00004 0.00000 0.00063 0.00063 1.17132 D10 0.62512 -0.00001 0.00000 -0.00013 -0.00013 0.62498 D11 -3.10311 0.00002 0.00000 0.00035 0.00035 -3.10275 D12 -1.61654 0.00004 0.00000 0.00062 0.00062 -1.61592 D13 1.87312 0.00005 0.00000 0.00036 0.00036 1.87347 D14 -1.82470 0.00000 0.00000 0.00000 0.00000 -1.82470 D15 -0.07052 -0.00001 0.00000 -0.00019 -0.00019 -0.07071 D16 -2.03043 0.00002 0.00000 0.00057 0.00057 -2.02986 D17 0.15763 0.00003 0.00000 0.00036 0.00036 0.15799 D18 2.17427 0.00005 0.00000 0.00074 0.00074 2.17501 D19 -2.02997 0.00001 0.00000 -0.00023 -0.00023 -2.03020 D20 0.15765 0.00003 0.00000 0.00033 0.00033 0.15798 D21 2.17507 -0.00001 0.00000 -0.00036 -0.00036 2.17471 D22 2.02986 0.00000 0.00000 -0.00023 -0.00023 2.02963 D23 -0.15894 0.00001 0.00000 0.00038 0.00038 -0.15856 D24 -2.17536 -0.00001 0.00000 0.00004 0.00004 -2.17532 D25 -2.87128 0.00001 0.00000 0.00015 0.00015 -2.87113 D26 -0.31509 -0.00001 0.00000 -0.00064 -0.00064 -0.31573 D27 0.62407 0.00003 0.00000 0.00054 0.00054 0.62461 D28 -3.10292 0.00001 0.00000 -0.00025 -0.00025 -3.10317 D29 -1.17122 -0.00001 0.00000 -0.00015 -0.00015 -1.17137 D30 2.87028 0.00005 0.00000 0.00134 0.00134 2.87162 D31 0.31543 0.00000 0.00000 0.00017 0.00017 0.31560 D32 1.61666 -0.00004 0.00000 -0.00060 -0.00060 1.61605 D33 -0.62503 0.00002 0.00000 0.00088 0.00088 -0.62415 D34 3.10330 -0.00003 0.00000 -0.00028 -0.00028 3.10302 D35 -1.87282 -0.00004 0.00000 -0.00084 -0.00084 -1.87366 D36 1.82519 -0.00001 0.00000 -0.00007 -0.00007 1.82512 D37 -0.07054 -0.00001 0.00000 -0.00016 -0.00016 -0.07070 D38 1.87437 -0.00009 0.00000 -0.00141 -0.00141 1.87295 D39 -1.82510 -0.00003 0.00000 -0.00006 -0.00006 -1.82516 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003512 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-7.207127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358883 3.476372 5.050956 2 1 0 0.389724 2.427479 4.813641 3 6 0 -0.865281 4.129464 4.981371 4 1 0 -0.966454 5.091989 5.447531 5 1 0 -1.769331 3.546041 4.987471 6 6 0 1.545737 4.196480 4.998867 7 1 0 1.586910 5.162693 5.466542 8 1 0 2.480590 3.664110 5.018297 9 6 0 0.316418 5.520250 3.023247 10 1 0 0.285386 6.569105 3.260646 11 6 0 1.540747 4.867393 3.092893 12 1 0 1.642628 3.905143 2.626386 13 1 0 2.444574 5.451160 3.086704 14 6 0 -0.870473 4.800001 3.074941 15 1 0 -0.911865 3.833458 2.607857 16 1 0 -1.805362 5.332307 3.055210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389227 2.121303 0.000000 4 H 2.126972 3.056247 1.074241 0.000000 5 H 2.130301 2.437810 1.075977 1.801728 0.000000 6 C 1.389205 2.121330 2.412013 2.704503 3.378296 7 H 2.127073 3.056294 2.704847 2.554413 3.755986 8 H 2.130247 2.437799 3.378280 3.755688 4.251673 9 C 2.879383 3.574370 2.676742 2.776026 3.479372 10 H 3.574299 4.424449 3.199496 2.920863 4.042612 11 C 2.676893 3.199846 3.146405 3.446857 4.036338 12 H 2.776758 2.921874 3.447592 4.021787 4.164751 13 H 3.479681 4.043188 4.036308 4.163846 4.999939 14 C 2.677302 3.200006 2.020921 2.392416 2.457262 15 H 2.776877 2.921711 2.392354 3.106546 2.545667 16 H 3.480152 4.043329 2.457779 2.546511 2.631668 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075986 1.801483 0.000000 9 C 2.677064 2.776993 3.479817 0.000000 10 H 3.199883 2.921975 4.043174 1.075833 0.000000 11 C 2.020616 2.392393 2.457311 1.389265 2.121296 12 H 2.392265 3.106610 2.545883 2.127182 3.056319 13 H 2.457335 2.546062 2.631710 2.130223 2.437653 14 C 3.147030 3.448193 4.036893 1.389295 2.121374 15 H 3.447974 4.022788 4.165052 2.127556 3.056682 16 H 4.037050 4.165430 5.000598 2.130327 2.437848 11 12 13 14 15 11 C 0.000000 12 H 1.074213 0.000000 13 H 1.075976 1.801438 0.000000 14 C 2.412228 2.705115 3.378414 0.000000 15 H 2.705474 2.555566 3.756586 1.074283 0.000000 16 H 3.378463 3.756238 4.251714 1.075991 1.801390 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 -1.412687 0.004427 -0.277794 2 1 0 -1.804584 0.005882 -1.279722 3 6 0 -0.973295 1.208955 0.256996 4 1 0 -0.818398 1.279296 1.317681 5 1 0 -1.293842 2.129905 -0.197785 6 6 0 -0.981055 -1.203046 0.256615 7 1 0 -0.827166 -1.275103 1.317327 8 1 0 -1.307542 -2.121746 -0.198514 9 6 0 1.412566 -0.004380 0.277828 10 1 0 1.804375 -0.005644 1.279777 11 6 0 0.973254 -1.209080 -0.256737 12 1 0 0.818789 -1.280136 -1.317409 13 1 0 1.294069 -2.129817 0.198285 14 6 0 0.981182 1.203136 -0.256919 15 1 0 0.826622 1.275419 -1.317565 16 1 0 1.307883 2.121875 0.197990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912511 4.0327736 2.4715542 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 231.7560043452 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000115 -0.000055 0.005156 Ang= -0.59 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322304 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096658 -0.000026681 -0.000050694 2 1 0.000005362 0.000001175 -0.000003886 3 6 0.000005567 0.000013184 0.000021073 4 1 -0.000063189 -0.000016488 0.000005602 5 1 -0.000000859 0.000005652 0.000025031 6 6 0.000074293 0.000070764 -0.000032817 7 1 0.000020652 0.000007867 -0.000003052 8 1 -0.000003865 -0.000008815 -0.000000522 9 6 -0.000069698 -0.000096118 -0.000034567 10 1 -0.000014254 0.000005164 -0.000002168 11 6 0.000031443 -0.000023881 0.000040978 12 1 0.000008917 -0.000013206 -0.000016276 13 1 0.000004587 0.000012191 0.000010459 14 6 0.000044657 0.000003696 0.000016870 15 1 0.000042240 0.000046398 -0.000009070 16 1 0.000010805 0.000019097 0.000033041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096658 RMS 0.000034736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102835 RMS 0.000024773 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10433 0.00680 0.01237 0.01505 0.01602 Eigenvalues --- 0.01817 0.02085 0.02262 0.02636 0.02905 Eigenvalues --- 0.03172 0.03597 0.04112 0.04770 0.06661 Eigenvalues --- 0.07209 0.07717 0.08437 0.08782 0.10219 Eigenvalues --- 0.10469 0.11149 0.12036 0.13414 0.14157 Eigenvalues --- 0.17328 0.17748 0.25202 0.28261 0.31545 Eigenvalues --- 0.37354 0.40224 0.40502 0.40767 0.40840 Eigenvalues --- 0.40852 0.40917 0.40982 0.41460 0.44075 Eigenvalues --- 0.45209 0.52098 Eigenvectors required to have negative eigenvalues: A23 R6 R10 R7 D35 1 -0.25816 0.25012 -0.24229 0.24014 -0.21349 D38 R13 R2 R3 R12 1 -0.19981 -0.19894 -0.19134 0.19097 0.18274 RFO step: Lambda0=3.826377656D-08 Lambda=-4.05676582D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039982 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62526 -0.00001 0.00000 0.00011 0.00011 2.62536 R3 2.62522 0.00010 0.00000 0.00010 0.00010 2.62531 R4 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 R5 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R6 4.52089 0.00000 0.00000 -0.00037 -0.00037 4.52052 R7 4.52101 0.00000 0.00000 -0.00026 -0.00026 4.52075 R8 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 4.52073 -0.00003 0.00000 0.00020 0.00020 4.52093 R11 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R12 2.62533 0.00003 0.00000 -0.00008 -0.00008 2.62525 R13 2.62539 -0.00008 0.00000 -0.00008 -0.00008 2.62530 R14 2.02997 0.00001 0.00000 0.00004 0.00004 2.03001 R15 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R16 2.03010 -0.00004 0.00000 -0.00008 -0.00008 2.03002 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06297 0.00000 0.00000 -0.00017 -0.00017 2.06281 A2 2.06305 -0.00003 0.00000 -0.00026 -0.00026 2.06279 A3 2.10281 0.00003 0.00000 0.00043 0.00043 2.10323 A4 2.07428 0.00002 0.00000 0.00057 0.00057 2.07484 A5 2.07738 0.00000 0.00000 -0.00026 -0.00026 2.07712 A6 1.57948 -0.00005 0.00000 -0.00025 -0.00025 1.57924 A7 1.98695 -0.00002 0.00000 -0.00054 -0.00054 1.98641 A8 2.14070 0.00001 0.00000 0.00014 0.00014 2.14084 A9 1.49289 0.00003 0.00000 0.00041 0.00041 1.49330 A10 0.99622 -0.00002 0.00000 -0.00020 -0.00020 0.99602 A11 2.07448 0.00002 0.00000 0.00032 0.00032 2.07480 A12 2.07731 -0.00001 0.00000 -0.00023 -0.00023 2.07708 A13 1.57946 -0.00002 0.00000 0.00008 0.00008 1.57953 A14 1.98653 0.00000 0.00000 0.00006 0.00006 1.98659 A15 2.14092 0.00002 0.00000 -0.00004 -0.00004 2.14088 A16 1.49318 -0.00002 0.00000 -0.00043 -0.00043 1.49275 A17 2.06292 0.00000 0.00000 -0.00011 -0.00011 2.06282 A18 2.06301 -0.00003 0.00000 -0.00017 -0.00017 2.06284 A19 2.10296 0.00003 0.00000 0.00020 0.00020 2.10315 A20 2.07460 -0.00004 0.00000 0.00018 0.00018 2.07478 A21 2.07720 0.00001 0.00000 -0.00012 -0.00012 2.07708 A22 1.98650 0.00002 0.00000 0.00001 0.00001 1.98651 A23 0.99606 -0.00006 0.00000 -0.00017 -0.00017 0.99589 A24 1.57870 0.00003 0.00000 0.00070 0.00070 1.57940 A25 2.14057 0.00002 0.00000 0.00010 0.00010 2.14067 A26 1.49367 -0.00004 0.00000 -0.00087 -0.00087 1.49280 A27 2.07507 -0.00005 0.00000 -0.00031 -0.00031 2.07476 A28 2.07730 0.00001 0.00000 -0.00014 -0.00014 2.07717 A29 1.98630 0.00003 0.00000 0.00044 0.00044 1.98673 A30 0.99627 -0.00002 0.00000 -0.00015 -0.00015 0.99612 D1 2.87163 -0.00001 0.00000 -0.00020 -0.00020 2.87143 D2 0.31552 -0.00001 0.00000 0.00039 0.00039 0.31590 D3 -1.17099 -0.00002 0.00000 0.00005 0.00005 -1.17095 D4 -0.62430 -0.00001 0.00000 -0.00026 -0.00026 -0.62456 D5 3.10277 -0.00001 0.00000 0.00033 0.00033 3.10310 D6 1.61626 -0.00002 0.00000 -0.00001 -0.00001 1.61625 D7 -2.87096 -0.00001 0.00000 -0.00014 -0.00014 -2.87110 D8 -0.31551 0.00000 0.00000 0.00016 0.00016 -0.31535 D9 1.17132 -0.00003 0.00000 -0.00028 -0.00028 1.17103 D10 0.62498 -0.00002 0.00000 -0.00010 -0.00010 0.62488 D11 -3.10275 -0.00001 0.00000 0.00020 0.00020 -3.10255 D12 -1.61592 -0.00003 0.00000 -0.00025 -0.00025 -1.61617 D13 1.87347 -0.00004 0.00000 -0.00013 -0.00013 1.87334 D14 -1.82470 -0.00003 0.00000 -0.00063 -0.00063 -1.82533 D15 -0.07071 0.00000 0.00000 -0.00041 -0.00041 -0.07112 D16 -2.02986 0.00001 0.00000 0.00031 0.00031 -2.02955 D17 0.15799 0.00000 0.00000 0.00091 0.00091 0.15890 D18 2.17501 0.00000 0.00000 0.00056 0.00056 2.17558 D19 -2.03020 0.00003 0.00000 0.00070 0.00070 -2.02950 D20 0.15798 0.00001 0.00000 0.00090 0.00090 0.15888 D21 2.17471 0.00003 0.00000 0.00087 0.00087 2.17558 D22 2.02963 -0.00001 0.00000 -0.00040 -0.00040 2.02923 D23 -0.15856 -0.00003 0.00000 -0.00084 -0.00084 -0.15940 D24 -2.17532 -0.00001 0.00000 -0.00062 -0.00062 -2.17594 D25 -2.87113 0.00001 0.00000 0.00009 0.00009 -2.87104 D26 -0.31573 0.00001 0.00000 0.00023 0.00023 -0.31550 D27 0.62461 0.00002 0.00000 0.00037 0.00037 0.62498 D28 -3.10317 0.00001 0.00000 0.00051 0.00051 -3.10266 D29 -1.17137 0.00002 0.00000 0.00045 0.00045 -1.17092 D30 2.87162 -0.00001 0.00000 -0.00003 -0.00003 2.87159 D31 0.31560 -0.00001 0.00000 -0.00015 -0.00015 0.31544 D32 1.61605 0.00002 0.00000 0.00018 0.00018 1.61624 D33 -0.62415 0.00000 0.00000 -0.00029 -0.00029 -0.62444 D34 3.10302 0.00000 0.00000 -0.00042 -0.00042 3.10260 D35 -1.87366 -0.00001 0.00000 0.00003 0.00003 -1.87363 D36 1.82512 0.00001 0.00000 -0.00006 -0.00006 1.82506 D37 -0.07070 0.00000 0.00000 -0.00041 -0.00041 -0.07110 D38 1.87295 0.00002 0.00000 0.00041 0.00041 1.87336 D39 -1.82516 0.00001 0.00000 0.00036 0.00036 -1.82480 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002311 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.837100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358749 3.476727 5.050820 2 1 0 0.389676 2.427866 4.813353 3 6 0 -0.865630 4.129546 4.981316 4 1 0 -0.967677 5.091932 5.447569 5 1 0 -1.769401 3.545675 4.987739 6 6 0 1.545774 4.196658 4.998783 7 1 0 1.587410 5.162905 5.466343 8 1 0 2.480413 3.663897 5.018007 9 6 0 0.316554 5.519990 3.023172 10 1 0 0.285533 6.568852 3.260611 11 6 0 1.540912 4.867275 3.092792 12 1 0 1.643091 3.905050 2.626243 13 1 0 2.444617 5.451256 3.086811 14 6 0 -0.870373 4.799906 3.075175 15 1 0 -0.911689 3.833449 2.608002 16 1 0 -1.805128 5.332459 3.055823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389283 2.121254 0.000000 4 H 2.127370 3.056450 1.074241 0.000000 5 H 2.130201 2.437523 1.075987 1.801420 0.000000 6 C 1.389257 2.121219 2.412400 2.705616 3.378503 7 H 2.127313 3.056370 2.705639 2.556141 3.756683 8 H 2.130157 2.437383 3.378488 3.756746 4.251566 9 C 2.878899 3.573699 2.676793 2.776722 3.479748 10 H 3.573716 4.423756 3.199409 2.921406 4.042935 11 C 2.676753 3.199436 3.146778 3.447965 4.036783 12 H 2.776971 2.921741 3.448252 4.023018 4.165442 13 H 3.479503 4.042848 4.036558 4.164858 5.000271 14 C 2.676699 3.199306 2.020589 2.392280 2.457488 15 H 2.776441 2.921094 2.392157 3.106454 2.545905 16 H 3.479385 4.042616 2.457068 2.545512 2.631763 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075991 1.801523 0.000000 9 C 2.676794 2.776989 3.479474 0.000000 10 H 3.199492 2.921784 4.042859 1.075849 0.000000 11 C 2.020532 2.392343 2.457079 1.389221 2.121203 12 H 2.392373 3.106681 2.545545 2.127271 3.056341 13 H 2.457147 2.545609 2.631626 2.130123 2.437390 14 C 3.146734 3.448209 4.036444 1.389251 2.121243 15 H 3.447735 4.022817 4.164520 2.127291 3.056414 16 H 4.036543 4.165173 5.000013 2.130204 2.437512 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075990 1.801477 0.000000 14 C 2.412290 2.705514 3.378394 0.000000 15 H 2.705377 2.555848 3.756508 1.074243 0.000000 16 H 3.378423 3.756627 4.251518 1.075990 1.801613 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 -1.412379 -0.000868 -0.277721 2 1 0 -1.804030 -0.001087 -1.279752 3 6 0 -0.977861 1.205598 0.256826 4 1 0 -0.823492 1.277507 1.317483 5 1 0 -1.302392 2.125008 -0.198272 6 6 0 -0.976344 -1.206801 0.256724 7 1 0 -0.822183 -1.278634 1.317410 8 1 0 -1.299323 -2.126557 -0.198786 9 6 0 1.412430 0.000901 0.277716 10 1 0 1.804105 0.001215 1.279735 11 6 0 0.977874 -1.205547 -0.256680 12 1 0 0.823840 -1.277589 -1.317372 13 1 0 1.302102 -2.124897 0.198760 14 6 0 0.976336 1.206742 -0.256877 15 1 0 0.821734 1.278258 -1.317529 16 1 0 1.299306 2.126620 0.198392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906360 4.0337378 2.4716868 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 231.7600349285 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000043 0.000022 -0.001897 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322438 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026603 0.000004009 0.000030313 2 1 -0.000004175 -0.000001322 0.000007322 3 6 0.000040153 -0.000000721 0.000010622 4 1 0.000014194 -0.000005001 0.000011814 5 1 0.000000325 -0.000006888 -0.000026460 6 6 -0.000004159 -0.000001531 -0.000039120 7 1 0.000000691 0.000000464 0.000002547 8 1 -0.000000879 0.000001136 0.000012569 9 6 -0.000042145 0.000019356 -0.000012856 10 1 -0.000003523 0.000002155 -0.000005057 11 6 0.000036640 -0.000009017 0.000014002 12 1 -0.000001167 -0.000004566 0.000002783 13 1 0.000001767 0.000000335 -0.000003152 14 6 0.000001071 -0.000012708 0.000038119 15 1 -0.000014801 0.000020480 -0.000022749 16 1 0.000002611 -0.000006179 -0.000020697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042145 RMS 0.000016795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039070 RMS 0.000008653 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10397 0.00303 0.01096 0.01566 0.01753 Eigenvalues --- 0.02040 0.02183 0.02581 0.02748 0.03069 Eigenvalues --- 0.03331 0.03642 0.04177 0.04772 0.06747 Eigenvalues --- 0.07222 0.07751 0.08486 0.08947 0.10233 Eigenvalues --- 0.10481 0.11140 0.12127 0.13412 0.14176 Eigenvalues --- 0.17320 0.17744 0.25296 0.28266 0.31573 Eigenvalues --- 0.37374 0.40234 0.40502 0.40770 0.40840 Eigenvalues --- 0.40856 0.40919 0.40976 0.41502 0.44111 Eigenvalues --- 0.45303 0.52097 Eigenvectors required to have negative eigenvalues: A23 R6 R7 R10 D35 1 -0.26575 0.25312 0.23576 -0.23188 -0.21962 R13 D38 R3 R2 R12 1 -0.19792 -0.19603 0.19053 -0.18812 0.17913 RFO step: Lambda0=9.633450010D-10 Lambda=-1.26046703D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049444 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R2 2.62536 -0.00003 0.00000 -0.00011 -0.00011 2.62526 R3 2.62531 0.00000 0.00000 0.00000 0.00000 2.62532 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03332 0.00000 0.00000 0.00003 0.00003 2.03335 R6 4.52052 0.00001 0.00000 0.00029 0.00029 4.52081 R7 4.52075 0.00000 0.00000 -0.00021 -0.00021 4.52055 R8 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R10 4.52093 0.00000 0.00000 -0.00024 -0.00024 4.52069 R11 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R12 2.62525 0.00004 0.00000 0.00014 0.00014 2.62539 R13 2.62530 -0.00001 0.00000 0.00000 0.00000 2.62531 R14 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R15 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R16 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06281 0.00000 0.00000 -0.00002 -0.00002 2.06279 A2 2.06279 0.00000 0.00000 -0.00005 -0.00005 2.06274 A3 2.10323 -0.00001 0.00000 0.00001 0.00001 2.10324 A4 2.07484 -0.00001 0.00000 0.00010 0.00010 2.07494 A5 2.07712 -0.00001 0.00000 -0.00018 -0.00018 2.07694 A6 1.57924 0.00002 0.00000 0.00087 0.00087 1.58011 A7 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 A8 2.14084 0.00000 0.00000 -0.00020 -0.00020 2.14064 A9 1.49330 -0.00001 0.00000 -0.00084 -0.00084 1.49246 A10 0.99602 0.00000 0.00000 0.00002 0.00002 0.99604 A11 2.07480 0.00000 0.00000 -0.00004 -0.00004 2.07475 A12 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 A13 1.57953 0.00001 0.00000 -0.00003 -0.00003 1.57951 A14 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98652 A15 2.14088 0.00000 0.00000 0.00016 0.00016 2.14104 A16 1.49275 0.00001 0.00000 0.00020 0.00020 1.49295 A17 2.06282 0.00000 0.00000 -0.00012 -0.00012 2.06270 A18 2.06284 0.00000 0.00000 -0.00011 -0.00011 2.06273 A19 2.10315 0.00000 0.00000 0.00019 0.00019 2.10335 A20 2.07478 0.00000 0.00000 0.00017 0.00017 2.07494 A21 2.07708 0.00000 0.00000 -0.00006 -0.00006 2.07702 A22 1.98651 0.00000 0.00000 -0.00005 -0.00005 1.98646 A23 0.99589 0.00000 0.00000 0.00000 0.00000 0.99589 A24 1.57940 -0.00001 0.00000 0.00055 0.00055 1.57995 A25 2.14067 0.00000 0.00000 0.00018 0.00018 2.14086 A26 1.49280 0.00002 0.00000 -0.00003 -0.00003 1.49277 A27 2.07476 0.00001 0.00000 0.00030 0.00030 2.07506 A28 2.07717 0.00000 0.00000 -0.00027 -0.00028 2.07689 A29 1.98673 -0.00001 0.00000 -0.00051 -0.00051 1.98623 A30 0.99612 0.00000 0.00000 -0.00020 -0.00020 0.99592 D1 2.87143 -0.00001 0.00000 -0.00057 -0.00057 2.87085 D2 0.31590 -0.00001 0.00000 -0.00063 -0.00063 0.31527 D3 -1.17095 0.00000 0.00000 -0.00016 -0.00016 -1.17110 D4 -0.62456 -0.00001 0.00000 -0.00076 -0.00076 -0.62532 D5 3.10310 -0.00001 0.00000 -0.00081 -0.00081 3.10229 D6 1.61625 -0.00001 0.00000 -0.00034 -0.00034 1.61591 D7 -2.87110 0.00000 0.00000 0.00004 0.00004 -2.87106 D8 -0.31535 -0.00001 0.00000 -0.00033 -0.00033 -0.31568 D9 1.17103 0.00000 0.00000 -0.00011 -0.00011 1.17092 D10 0.62488 0.00000 0.00000 0.00022 0.00022 0.62510 D11 -3.10255 -0.00001 0.00000 -0.00015 -0.00015 -3.10270 D12 -1.61617 0.00000 0.00000 0.00006 0.00006 -1.61610 D13 1.87334 0.00002 0.00000 0.00045 0.00045 1.87379 D14 -1.82533 0.00001 0.00000 0.00042 0.00042 -1.82491 D15 -0.07112 0.00000 0.00000 -0.00074 -0.00073 -0.07185 D16 -2.02955 -0.00001 0.00000 0.00095 0.00095 -2.02860 D17 0.15890 0.00000 0.00000 0.00167 0.00167 0.16057 D18 2.17558 0.00000 0.00000 0.00118 0.00118 2.17675 D19 -2.02950 -0.00001 0.00000 0.00080 0.00080 -2.02870 D20 0.15888 0.00000 0.00000 0.00171 0.00171 0.16059 D21 2.17558 0.00000 0.00000 0.00112 0.00112 2.17669 D22 2.02923 0.00000 0.00000 0.00015 0.00015 2.02939 D23 -0.15940 0.00000 0.00000 0.00016 0.00016 -0.15925 D24 -2.17594 0.00000 0.00000 0.00007 0.00007 -2.17586 D25 -2.87104 0.00000 0.00000 -0.00002 -0.00002 -2.87106 D26 -0.31550 0.00000 0.00000 0.00006 0.00006 -0.31544 D27 0.62498 0.00000 0.00000 0.00014 0.00014 0.62512 D28 -3.10266 0.00000 0.00000 0.00023 0.00023 -3.10244 D29 -1.17092 -0.00001 0.00000 -0.00030 -0.00030 -1.17122 D30 2.87159 -0.00001 0.00000 -0.00105 -0.00105 2.87054 D31 0.31544 0.00001 0.00000 -0.00001 -0.00001 0.31543 D32 1.61624 -0.00001 0.00000 -0.00046 -0.00046 1.61577 D33 -0.62444 -0.00002 0.00000 -0.00121 -0.00121 -0.62565 D34 3.10260 0.00000 0.00000 -0.00018 -0.00018 3.10243 D35 -1.87363 0.00001 0.00000 -0.00003 -0.00003 -1.87366 D36 1.82506 0.00000 0.00000 -0.00010 -0.00010 1.82496 D37 -0.07110 0.00000 0.00000 -0.00076 -0.00076 -0.07187 D38 1.87336 0.00000 0.00000 0.00047 0.00047 1.87383 D39 -1.82480 -0.00001 0.00000 -0.00046 -0.00046 -1.82526 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002209 0.001800 NO RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-6.254118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358944 3.476742 5.051015 2 1 0 0.390115 2.427847 4.813720 3 6 0 -0.865522 4.129251 4.981245 4 1 0 -0.968100 5.091457 5.447755 5 1 0 -1.769055 3.544978 4.987063 6 6 0 1.545828 4.196894 4.998800 7 1 0 1.587266 5.163211 5.466239 8 1 0 2.480535 3.664266 5.018388 9 6 0 0.316594 5.519881 3.023022 10 1 0 0.285825 6.568801 3.260260 11 6 0 1.540948 4.867010 3.092752 12 1 0 1.643174 3.904645 2.626471 13 1 0 2.444687 5.450948 3.086674 14 6 0 -0.870551 4.800183 3.075388 15 1 0 -0.912858 3.834042 2.607690 16 1 0 -1.804997 5.333286 3.056077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389227 2.121193 0.000000 4 H 2.127381 3.056397 1.074242 0.000000 5 H 2.130053 2.437220 1.076003 1.801490 0.000000 6 C 1.389259 2.121192 2.412362 2.705852 3.378400 7 H 2.127290 3.056332 2.705635 2.556440 3.756752 8 H 2.130112 2.437309 3.378414 3.756901 4.251379 9 C 2.879057 3.573889 2.676918 2.777286 3.479602 10 H 3.573930 4.423981 3.199811 2.922329 4.043252 11 C 2.676709 3.199322 3.146711 3.448440 4.036373 12 H 2.776825 2.921497 3.448037 4.023296 4.164740 13 H 3.479433 4.042660 4.036554 4.165460 4.999983 14 C 2.676986 3.199852 2.020511 2.392171 2.457102 15 H 2.777585 2.922617 2.392311 3.106463 2.545201 16 H 3.479823 4.043439 2.457353 2.545388 2.632117 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075989 1.801481 0.000000 9 C 2.676754 2.776892 3.479574 0.000000 10 H 3.199386 2.921605 4.042782 1.075854 0.000000 11 C 2.020420 2.392346 2.457130 1.389297 2.121199 12 H 2.392244 3.106669 2.545628 2.127453 3.056437 13 H 2.456996 2.545642 2.631547 2.130161 2.437296 14 C 3.146802 3.448017 4.036748 1.389252 2.121177 15 H 3.448798 4.023507 4.165981 2.127464 3.056402 16 H 4.036532 4.164763 5.000207 2.130037 2.437155 11 12 13 14 15 11 C 0.000000 12 H 1.074250 0.000000 13 H 1.075995 1.801462 0.000000 14 C 2.412488 2.705980 3.378525 0.000000 15 H 2.706191 2.557075 3.757249 1.074226 0.000000 16 H 3.378477 3.757054 4.251423 1.075993 1.801304 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 -1.412511 0.001051 -0.277596 2 1 0 -1.804330 0.001175 -1.279563 3 6 0 -0.976164 1.206966 0.256558 4 1 0 -0.821993 1.279170 1.317225 5 1 0 -1.299066 2.126636 -0.199209 6 6 0 -0.977982 -1.205396 0.256924 7 1 0 -0.823781 -1.277269 1.317603 8 1 0 -1.302546 -2.124742 -0.198282 9 6 0 1.412517 -0.001194 0.277539 10 1 0 1.804393 -0.001720 1.279484 11 6 0 0.976000 -1.206988 -0.256935 12 1 0 0.821555 -1.278836 -1.317594 13 1 0 1.298929 -2.126852 0.198403 14 6 0 0.978119 1.205499 -0.256513 15 1 0 0.824241 1.278237 -1.317169 16 1 0 1.302718 2.124570 0.199234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905146 4.0336553 2.4715131 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 231.7569369525 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\Findachairts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000013 0.000724 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322418 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003062 -0.000018474 -0.000024362 2 1 -0.000003087 -0.000000094 0.000001065 3 6 -0.000049245 0.000005384 -0.000000044 4 1 0.000014418 -0.000003306 0.000002797 5 1 -0.000000402 0.000011079 0.000010370 6 6 0.000008696 0.000009659 -0.000004264 7 1 0.000000705 0.000006014 -0.000003803 8 1 0.000005765 0.000003112 -0.000000959 9 6 0.000025288 -0.000009350 0.000015851 10 1 -0.000000160 -0.000000153 0.000001004 11 6 -0.000000107 -0.000006787 0.000025990 12 1 -0.000018098 0.000008886 -0.000002209 13 1 -0.000002810 0.000003480 -0.000012333 14 6 -0.000019181 0.000005659 -0.000035018 15 1 0.000041391 -0.000020191 0.000007233 16 1 -0.000006235 0.000005082 0.000018683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049245 RMS 0.000014892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023516 RMS 0.000008231 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10376 0.00460 0.01358 0.01530 0.01783 Eigenvalues --- 0.01963 0.02145 0.02676 0.02750 0.03037 Eigenvalues --- 0.03325 0.03664 0.04172 0.04738 0.06764 Eigenvalues --- 0.07283 0.07830 0.08526 0.09020 0.10236 Eigenvalues --- 0.10502 0.11126 0.12200 0.13399 0.14178 Eigenvalues --- 0.17280 0.17734 0.25323 0.28271 0.31549 Eigenvalues --- 0.37379 0.40243 0.40502 0.40772 0.40840 Eigenvalues --- 0.40860 0.40919 0.40968 0.41521 0.44137 Eigenvalues --- 0.45398 0.52096 Eigenvectors required to have negative eigenvalues: A23 R6 R7 R10 D35 1 -0.26876 0.25608 0.22949 -0.22851 -0.22197 R13 D38 R3 R2 A8 1 -0.19742 -0.19115 0.18979 -0.18638 -0.17874 RFO step: Lambda0=1.357621210D-09 Lambda=-1.16725994D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033785 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62526 0.00001 0.00000 0.00006 0.00006 2.62532 R3 2.62532 0.00002 0.00000 0.00001 0.00001 2.62533 R4 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 4.52081 0.00000 0.00000 -0.00004 -0.00004 4.52077 R7 4.52055 0.00000 0.00000 0.00023 0.00023 4.52078 R8 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R9 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R10 4.52069 -0.00001 0.00000 0.00012 0.00012 4.52081 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R12 2.62539 -0.00002 0.00000 -0.00006 -0.00006 2.62533 R13 2.62531 0.00000 0.00000 0.00001 0.00001 2.62532 R14 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.02999 0.00001 0.00000 0.00002 0.00002 2.03002 R17 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 A1 2.06279 0.00000 0.00000 0.00005 0.00005 2.06284 A2 2.06274 0.00000 0.00000 0.00007 0.00007 2.06281 A3 2.10324 0.00000 0.00000 -0.00008 -0.00008 2.10316 A4 2.07494 0.00000 0.00000 -0.00020 -0.00020 2.07474 A5 2.07694 0.00001 0.00000 0.00015 0.00015 2.07709 A6 1.58011 -0.00002 0.00000 -0.00056 -0.00056 1.57955 A7 1.98651 -0.00001 0.00000 0.00003 0.00003 1.98654 A8 2.14064 0.00001 0.00000 0.00024 0.00024 2.14088 A9 1.49246 0.00001 0.00000 0.00048 0.00048 1.49293 A10 0.99604 -0.00001 0.00000 -0.00011 -0.00011 0.99593 A11 2.07475 0.00001 0.00000 0.00000 0.00000 2.07476 A12 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A13 1.57951 -0.00001 0.00000 -0.00002 -0.00002 1.57948 A14 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A15 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14092 A16 1.49295 0.00000 0.00000 0.00003 0.00003 1.49297 A17 2.06270 0.00000 0.00000 0.00012 0.00012 2.06282 A18 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A19 2.10335 0.00000 0.00000 -0.00018 -0.00018 2.10316 A20 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07475 A21 2.07702 0.00000 0.00000 0.00006 0.00006 2.07708 A22 1.98646 0.00001 0.00000 0.00006 0.00006 1.98652 A23 0.99589 -0.00002 0.00000 0.00002 0.00002 0.99592 A24 1.57995 0.00000 0.00000 -0.00042 -0.00042 1.57953 A25 2.14086 0.00000 0.00000 0.00002 0.00002 2.14088 A26 1.49277 -0.00001 0.00000 0.00017 0.00017 1.49295 A27 2.07506 -0.00001 0.00000 -0.00029 -0.00029 2.07477 A28 2.07689 0.00000 0.00000 0.00020 0.00020 2.07709 A29 1.98623 0.00001 0.00000 0.00028 0.00028 1.98651 A30 0.99592 -0.00001 0.00000 0.00002 0.00002 0.99594 D1 2.87085 0.00000 0.00000 0.00023 0.00023 2.87108 D2 0.31527 0.00000 0.00000 0.00025 0.00025 0.31553 D3 -1.17110 0.00000 0.00000 0.00003 0.00003 -1.17108 D4 -0.62532 0.00000 0.00000 0.00037 0.00037 -0.62495 D5 3.10229 0.00000 0.00000 0.00040 0.00040 3.10269 D6 1.61591 0.00000 0.00000 0.00017 0.00017 1.61608 D7 -2.87106 0.00000 0.00000 0.00000 0.00000 -2.87106 D8 -0.31568 0.00000 0.00000 0.00014 0.00014 -0.31553 D9 1.17092 0.00000 0.00000 0.00016 0.00016 1.17108 D10 0.62510 -0.00001 0.00000 -0.00014 -0.00014 0.62496 D11 -3.10270 0.00000 0.00000 0.00001 0.00001 -3.10270 D12 -1.61610 0.00000 0.00000 0.00002 0.00002 -1.61608 D13 1.87379 -0.00001 0.00000 -0.00020 -0.00020 1.87359 D14 -1.82491 -0.00001 0.00000 -0.00018 -0.00018 -1.82510 D15 -0.07185 0.00000 0.00000 0.00060 0.00060 -0.07126 D16 -2.02860 0.00000 0.00000 -0.00076 -0.00076 -2.02936 D17 0.16057 -0.00001 0.00000 -0.00135 -0.00135 0.15922 D18 2.17675 -0.00001 0.00000 -0.00094 -0.00094 2.17581 D19 -2.02870 0.00000 0.00000 -0.00067 -0.00067 -2.02938 D20 0.16059 -0.00001 0.00000 -0.00137 -0.00137 0.15922 D21 2.17669 0.00000 0.00000 -0.00090 -0.00090 2.17579 D22 2.02939 0.00001 0.00000 0.00003 0.00003 2.02942 D23 -0.15925 0.00000 0.00000 0.00010 0.00010 -0.15915 D24 -2.17586 0.00001 0.00000 0.00010 0.00010 -2.17576 D25 -2.87106 0.00001 0.00000 -0.00001 -0.00001 -2.87107 D26 -0.31544 -0.00001 0.00000 -0.00013 -0.00013 -0.31557 D27 0.62512 0.00000 0.00000 -0.00016 -0.00016 0.62496 D28 -3.10244 -0.00001 0.00000 -0.00029 -0.00029 -3.10272 D29 -1.17122 0.00001 0.00000 0.00011 0.00011 -1.17111 D30 2.87054 0.00001 0.00000 0.00051 0.00051 2.87105 D31 0.31543 -0.00001 0.00000 0.00007 0.00007 0.31550 D32 1.61577 0.00001 0.00000 0.00027 0.00027 1.61605 D33 -0.62565 0.00001 0.00000 0.00067 0.00067 -0.62498 D34 3.10243 0.00000 0.00000 0.00023 0.00023 3.10266 D35 -1.87366 -0.00001 0.00000 0.00006 0.00006 -1.87360 D36 1.82496 0.00001 0.00000 0.00018 0.00018 1.82514 D37 -0.07187 0.00001 0.00000 0.00061 0.00061 -0.07126 D38 1.87383 0.00000 0.00000 -0.00024 -0.00024 1.87359 D39 -1.82526 0.00001 0.00000 0.00016 0.00016 -1.82510 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.768425D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3923 -DE/DX = 0.0 ! ! R7 R(4,14) 2.3922 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,12) 2.3922 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R12 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R15 R(11,13) 1.076 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.189 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1863 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.507 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8855 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9999 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.5334 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,15) 122.6499 -DE/DX = 0.0 ! ! A9 A(5,3,15) 85.5116 -DE/DX = 0.0 ! ! A10 A(3,4,14) 57.0689 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8747 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.0038 -DE/DX = 0.0 ! ! A13 A(1,6,12) 90.499 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8192 -DE/DX = 0.0 ! ! A15 A(7,6,12) 122.6724 -DE/DX = 0.0 ! ! A16 A(8,6,12) 85.5396 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1838 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1855 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.5128 -DE/DX = 0.0 ! ! A20 A(9,11,12) 118.8856 -DE/DX = 0.0 ! ! A21 A(9,11,13) 119.0046 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.8157 -DE/DX = 0.0 ! ! A23 A(6,12,11) 57.0605 -DE/DX = 0.0 ! ! A24 A(4,14,9) 90.5242 -DE/DX = 0.0 ! ! A25 A(4,14,15) 122.662 -DE/DX = 0.0 ! ! A26 A(4,14,16) 85.5297 -DE/DX = 0.0 ! ! A27 A(9,14,15) 118.8924 -DE/DX = 0.0 ! ! A28 A(9,14,16) 118.9971 -DE/DX = 0.0 ! ! A29 A(15,14,16) 113.8025 -DE/DX = 0.0 ! ! A30 A(3,15,14) 57.062 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.4876 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.0638 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -67.0994 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -35.8281 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.7481 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) 92.5849 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4997 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.087 -DE/DX = 0.0 ! ! D9 D(2,1,6,12) 67.0889 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8155 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7719 -DE/DX = 0.0 ! ! D12 D(3,1,6,12) -92.5959 -DE/DX = 0.0 ! ! D13 D(1,3,4,14) 107.3604 -DE/DX = 0.0 ! ! D14 D(5,3,4,14) -104.5598 -DE/DX = 0.0 ! ! D15 D(15,3,4,14) -4.1168 -DE/DX = 0.0 ! ! D16 D(1,3,15,14) -116.2301 -DE/DX = 0.0 ! ! D17 D(4,3,15,14) 9.1999 -DE/DX = 0.0 ! ! D18 D(5,3,15,14) 124.7188 -DE/DX = 0.0 ! ! D19 D(3,4,14,9) -116.2361 -DE/DX = 0.0 ! ! D20 D(3,4,14,15) 9.201 -DE/DX = 0.0 ! ! D21 D(3,4,14,16) 124.7154 -DE/DX = 0.0 ! ! D22 D(1,6,12,11) 116.2752 -DE/DX = 0.0 ! ! D23 D(7,6,12,11) -9.1243 -DE/DX = 0.0 ! ! D24 D(8,6,12,11) -124.6678 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) -164.4998 -DE/DX = 0.0 ! ! D26 D(10,9,11,13) -18.0734 -DE/DX = 0.0 ! ! D27 D(14,9,11,12) 35.817 -DE/DX = 0.0 ! ! D28 D(14,9,11,13) -177.7566 -DE/DX = 0.0 ! ! D29 D(10,9,14,4) -67.1058 -DE/DX = 0.0 ! ! D30 D(10,9,14,15) 164.4698 -DE/DX = 0.0 ! ! D31 D(10,9,14,16) 18.0731 -DE/DX = 0.0 ! ! D32 D(11,9,14,4) 92.5771 -DE/DX = 0.0 ! ! D33 D(11,9,14,15) -35.8473 -DE/DX = 0.0 ! ! D34 D(11,9,14,16) 177.7559 -DE/DX = 0.0 ! ! D35 D(9,11,12,6) -107.353 -DE/DX = 0.0 ! ! D36 D(13,11,12,6) 104.5623 -DE/DX = 0.0 ! ! D37 D(4,14,15,3) -4.1177 -DE/DX = 0.0 ! ! D38 D(9,14,15,3) 107.3626 -DE/DX = 0.0 ! ! D39 D(16,14,15,3) -104.5796 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358944 3.476742 5.051015 2 1 0 0.390115 2.427847 4.813720 3 6 0 -0.865522 4.129251 4.981245 4 1 0 -0.968100 5.091457 5.447755 5 1 0 -1.769055 3.544978 4.987063 6 6 0 1.545828 4.196894 4.998800 7 1 0 1.587266 5.163211 5.466239 8 1 0 2.480535 3.664266 5.018388 9 6 0 0.316594 5.519881 3.023022 10 1 0 0.285825 6.568801 3.260260 11 6 0 1.540948 4.867010 3.092752 12 1 0 1.643174 3.904645 2.626471 13 1 0 2.444687 5.450948 3.086674 14 6 0 -0.870551 4.800183 3.075388 15 1 0 -0.912858 3.834042 2.607690 16 1 0 -1.804997 5.333286 3.056077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.389227 2.121193 0.000000 4 H 2.127381 3.056397 1.074242 0.000000 5 H 2.130053 2.437220 1.076003 1.801490 0.000000 6 C 1.389259 2.121192 2.412362 2.705852 3.378400 7 H 2.127290 3.056332 2.705635 2.556440 3.756752 8 H 2.130112 2.437309 3.378414 3.756901 4.251379 9 C 2.879057 3.573889 2.676918 2.777286 3.479602 10 H 3.573930 4.423981 3.199811 2.922329 4.043252 11 C 2.676709 3.199322 3.146711 3.448440 4.036373 12 H 2.776825 2.921497 3.448037 4.023296 4.164740 13 H 3.479433 4.042660 4.036554 4.165460 4.999983 14 C 2.676986 3.199852 2.020511 2.392171 2.457102 15 H 2.777585 2.922617 2.392311 3.106463 2.545201 16 H 3.479823 4.043439 2.457353 2.545388 2.632117 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075989 1.801481 0.000000 9 C 2.676754 2.776892 3.479574 0.000000 10 H 3.199386 2.921605 4.042782 1.075854 0.000000 11 C 2.020420 2.392346 2.457130 1.389297 2.121199 12 H 2.392244 3.106669 2.545628 2.127453 3.056437 13 H 2.456996 2.545642 2.631547 2.130161 2.437296 14 C 3.146802 3.448017 4.036748 1.389252 2.121177 15 H 3.448798 4.023507 4.165981 2.127464 3.056402 16 H 4.036532 4.164763 5.000207 2.130037 2.437155 11 12 13 14 15 11 C 0.000000 12 H 1.074250 0.000000 13 H 1.075995 1.801462 0.000000 14 C 2.412488 2.705980 3.378525 0.000000 15 H 2.706191 2.557075 3.757249 1.074226 0.000000 16 H 3.378477 3.757054 4.251423 1.075993 1.801304 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 -1.412511 0.001051 -0.277596 2 1 0 -1.804330 0.001175 -1.279563 3 6 0 -0.976164 1.206966 0.256558 4 1 0 -0.821993 1.279170 1.317225 5 1 0 -1.299066 2.126636 -0.199209 6 6 0 -0.977982 -1.205396 0.256924 7 1 0 -0.823781 -1.277269 1.317603 8 1 0 -1.302546 -2.124742 -0.198282 9 6 0 1.412517 -0.001194 0.277539 10 1 0 1.804393 -0.001720 1.279484 11 6 0 0.976000 -1.206988 -0.256935 12 1 0 0.821555 -1.278836 -1.317594 13 1 0 1.298929 -2.126852 0.198403 14 6 0 0.978119 1.205499 -0.256513 15 1 0 0.824241 1.278237 -1.317169 16 1 0 1.302718 2.124570 0.199234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905146 4.0336553 2.4715131 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47899 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28000 0.28798 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33098 0.34111 0.37754 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41870 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57308 0.57359 0.87998 0.88839 0.89373 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12133 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28953 1.29577 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45968 1.48836 1.61270 1.62733 1.67684 Alpha virt. eigenvalues -- 1.77724 1.95840 2.00056 2.28251 2.30793 Alpha virt. eigenvalues -- 2.75387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303723 0.407699 0.438481 -0.049711 -0.044501 0.438400 2 H 0.407699 0.468742 -0.042383 0.002274 -0.002381 -0.042389 3 C 0.438481 -0.042383 5.373074 0.397084 0.387642 -0.112839 4 H -0.049711 0.002274 0.397084 0.474369 -0.024078 0.000554 5 H -0.044501 -0.002381 0.387642 -0.024078 0.471793 0.003387 6 C 0.438400 -0.042389 -0.112839 0.000554 0.003387 5.373151 7 H -0.049727 0.002275 0.000556 0.001854 -0.000042 0.397077 8 H -0.044487 -0.002379 0.003386 -0.000042 -0.000062 0.387641 9 C -0.052666 0.000010 -0.055790 -0.006384 0.001084 -0.055807 10 H 0.000010 0.000004 0.000219 0.000397 -0.000016 0.000216 11 C -0.055818 0.000216 -0.018454 0.000460 0.000187 0.093374 12 H -0.006388 0.000398 0.000461 -0.000005 -0.000011 -0.021004 13 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010556 14 C -0.055775 0.000219 0.093300 -0.021003 -0.010549 -0.018449 15 H -0.006380 0.000397 -0.020996 0.000958 -0.000564 0.000460 16 H 0.001084 -0.000016 -0.010538 -0.000564 -0.000291 0.000187 7 8 9 10 11 12 1 C -0.049727 -0.044487 -0.052666 0.000010 -0.055818 -0.006388 2 H 0.002275 -0.002379 0.000010 0.000004 0.000216 0.000398 3 C 0.000556 0.003386 -0.055790 0.000219 -0.018454 0.000461 4 H 0.001854 -0.000042 -0.006384 0.000397 0.000460 -0.000005 5 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.000011 6 C 0.397077 0.387641 -0.055807 0.000216 0.093374 -0.021004 7 H 0.474390 -0.024075 -0.006386 0.000398 -0.020999 0.000959 8 H -0.024075 0.471764 0.001084 -0.000016 -0.010554 -0.000562 9 C -0.006386 0.001084 5.303657 0.407701 0.438431 -0.049702 10 H 0.000398 -0.000016 0.407701 0.468751 -0.042393 0.002274 11 C -0.020999 -0.010554 0.438431 -0.042393 5.373117 0.397070 12 H 0.000959 -0.000562 -0.049702 0.002274 0.397070 0.474380 13 H -0.000563 -0.000292 -0.044484 -0.002379 0.387631 -0.024080 14 C 0.000461 0.000187 0.438486 -0.042391 -0.112805 0.000557 15 H -0.000005 -0.000011 -0.049692 0.002274 0.000553 0.001851 16 H -0.000011 0.000000 -0.044502 -0.002383 0.003386 -0.000042 13 14 15 16 1 C 0.001084 -0.055775 -0.006380 0.001084 2 H -0.000016 0.000219 0.000397 -0.000016 3 C 0.000187 0.093300 -0.020996 -0.010538 4 H -0.000011 -0.021003 0.000958 -0.000564 5 H 0.000000 -0.010549 -0.000564 -0.000291 6 C -0.010556 -0.018449 0.000460 0.000187 7 H -0.000563 0.000461 -0.000005 -0.000011 8 H -0.000292 0.000187 -0.000011 0.000000 9 C -0.044484 0.438486 -0.049692 -0.044502 10 H -0.002379 -0.042391 0.002274 -0.002383 11 C 0.387631 -0.112805 0.000553 0.003386 12 H -0.024080 0.000557 0.001851 -0.000042 13 H 0.471776 0.003385 -0.000042 -0.000062 14 C 0.003385 5.373058 0.397072 0.387636 15 H -0.000042 0.397072 0.474388 -0.024102 16 H -0.000062 0.387636 -0.024102 0.471834 Mulliken charges: 1 1 C -0.225030 2 H 0.207332 3 C -0.433391 4 H 0.223847 5 H 0.218402 6 C -0.433403 7 H 0.223839 8 H 0.218419 9 C -0.225041 10 H 0.207334 11 C -0.433403 12 H 0.223843 13 H 0.218421 14 C -0.433389 15 H 0.223838 16 H 0.218384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017699 3 C 0.008858 6 C 0.008854 9 C -0.017707 11 C 0.008861 14 C 0.008833 Electronic spatial extent (au): = 569.9074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6418 ZZ= -36.8764 XY= 0.0080 XZ= 2.0256 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3225 ZZ= 2.0879 XY= 0.0080 XZ= 2.0256 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0029 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0010 XXZ= 0.0002 XZZ= -0.0003 YZZ= 0.0018 YYZ= -0.0017 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6583 YYYY= -308.2541 ZZZZ= -86.4895 XXXY= 0.0550 XXXZ= 13.2386 YYYX= 0.0186 YYYZ= -0.0127 ZZZX= 2.6531 ZZZY= -0.0026 XXYY= -111.4902 XXZZ= -73.4637 YYZZ= -68.8209 XXYZ= -0.0054 YYXZ= 4.0250 ZZXY= 0.0025 N-N= 2.317569369525D+02 E-N=-1.001854653994D+03 KE= 2.312267267300D+02 1|1| IMPERIAL COLLEGE-CHWS-142|FTS|RHF|3-21G|C6H10|AS11511|06-Dec-2013 |0||# opt=(calcfc,ts,noeigen) hf/3-21g geom=connectivity||Title Card R equired||0,1|C,0.3589437585,3.4767421354,5.051014952|H,0.3901147334,2. 4278473742,4.8137204255|C,-0.8655215877,4.1292506971,4.9812450679|H,-0 .9680996352,5.0914570219,5.4477551548|H,-1.7690553147,3.5449775445,4.9 870625082|C,1.5458280257,4.1968939503,4.9988003073|H,1.587266034,5.163 2110573,5.4662386968|H,2.4805347588,3.6642662953,5.0183880962|C,0.3165 936325,5.5198811957,3.0230219548|H,0.2858248755,6.5688007865,3.2602600 795|C,1.540948112,4.8670096959,3.0927521989|H,1.6431737086,3.904645148 2,2.6264713756|H,2.4446870936,5.4509484154,3.0866735899|C,-0.870551288 1,4.800183319,3.0753881403|H,-0.9128575488,3.8340420605,2.6076897711|H ,-1.8049972082,5.333285643,3.0560773613||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.6193224|RMSD=6.019e-009|RMSF=1.489e-005|Dipole=0.0001505 ,-0.0000094,0.0000218|Quadrupole=2.4697234,1.198426,-3.6681495,0.02065 26,-0.0114407,2.0292509|PG=C01 [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 11:17:26 2013.