Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4516. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_P art_C.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Chair_TS_Part_C --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.75623 -4.0459 0.39552 H -0.782 -4.9572 -0.16462 H -0.63693 -4.07446 1.45847 C -0.87468 -2.85552 -0.24129 C -0.84203 -1.70132 0.46816 H -0.99397 -2.82695 -1.30424 H -0.93555 -0.76145 -0.03464 H -0.72274 -1.72988 1.5311 C -2.91531 -1.05311 0.97563 H -2.89305 -0.14838 1.54649 H -3.04864 -1.01316 -0.08527 C -2.77465 -2.24958 1.59631 C -2.80285 -3.39545 0.8733 H -2.64132 -2.28953 2.65722 H -2.69179 -4.34013 1.36335 H -2.93617 -3.3555 -0.18761 Add virtual bond connecting atoms C9 and C5 Dist= 4.22D+00. Add virtual bond connecting atoms H11 and H7 Dist= 4.02D+00. Add virtual bond connecting atoms C12 and H8 Dist= 4.00D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.13D+00. The following ModRedundant input section has been read: B 5 9 F B 1 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 Frozen ! ! R5 R(1,15) 2.184 estimate D2E/DX2 ! ! R6 R(4,5) 1.3552 estimate D2E/DX2 ! ! R7 R(4,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.07 estimate D2E/DX2 ! ! R9 R(5,8) 1.07 estimate D2E/DX2 ! ! R10 R(5,9) 2.2307 Frozen ! ! R11 R(7,11) 2.1286 estimate D2E/DX2 ! ! R12 R(8,12) 2.1177 estimate D2E/DX2 ! ! R13 R(9,10) 1.07 estimate D2E/DX2 ! ! R14 R(9,11) 1.07 estimate D2E/DX2 ! ! R15 R(9,12) 1.3552 estimate D2E/DX2 ! ! R16 R(12,13) 1.3552 estimate D2E/DX2 ! ! R17 R(12,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.065 estimate D2E/DX2 ! ! A4 A(2,1,15) 95.5031 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,1,13) 84.0232 estimate D2E/DX2 ! ! A7 A(3,1,15) 69.8172 estimate D2E/DX2 ! ! A8 A(4,1,13) 76.1749 estimate D2E/DX2 ! ! A9 A(4,1,15) 104.4252 estimate D2E/DX2 ! ! A10 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,9) 110.1322 estimate D2E/DX2 ! ! A16 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A17 A(7,5,9) 76.728 estimate D2E/DX2 ! ! A18 A(8,5,9) 83.4187 estimate D2E/DX2 ! ! A19 A(5,7,11) 89.6606 estimate D2E/DX2 ! ! A20 A(5,8,12) 85.9349 estimate D2E/DX2 ! ! A21 A(5,9,10) 110.3483 estimate D2E/DX2 ! ! A22 A(5,9,11) 84.324 estimate D2E/DX2 ! ! A23 A(5,9,12) 75.5921 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A25 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A26 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A27 A(7,11,9) 81.7864 estimate D2E/DX2 ! ! A28 A(8,12,9) 82.5191 estimate D2E/DX2 ! ! A29 A(8,12,13) 102.1948 estimate D2E/DX2 ! ! A30 A(8,12,14) 85.3517 estimate D2E/DX2 ! ! A31 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A33 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A34 A(1,13,12) 110.273 estimate D2E/DX2 ! ! A35 A(1,13,16) 84.9301 estimate D2E/DX2 ! ! A36 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A37 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A38 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 74.5795 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -105.4205 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 74.7607 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -105.2393 estimate D2E/DX2 ! ! D9 D(2,1,13,12) 179.2895 estimate D2E/DX2 ! ! D10 D(2,1,13,16) -60.5554 estimate D2E/DX2 ! ! D11 D(3,1,13,12) 59.4892 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 179.6443 estimate D2E/DX2 ! ! D13 D(4,1,13,12) -63.4327 estimate D2E/DX2 ! ! D14 D(4,1,13,16) 56.7224 estimate D2E/DX2 ! ! D15 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D17 D(1,4,5,9) -94.0537 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D19 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D20 D(6,4,5,9) 85.9463 estimate D2E/DX2 ! ! D21 D(4,5,7,11) 81.091 estimate D2E/DX2 ! ! D22 D(8,5,7,11) -98.909 estimate D2E/DX2 ! ! D23 D(9,5,7,11) -24.7016 estimate D2E/DX2 ! ! D24 D(4,5,8,12) -77.9199 estimate D2E/DX2 ! ! D25 D(7,5,8,12) 102.0801 estimate D2E/DX2 ! ! D26 D(9,5,8,12) 31.5589 estimate D2E/DX2 ! ! D27 D(4,5,9,10) 179.2919 estimate D2E/DX2 ! ! D28 D(4,5,9,11) -60.7712 estimate D2E/DX2 ! ! D29 D(4,5,9,12) 62.2065 estimate D2E/DX2 ! ! D30 D(7,5,9,10) -63.2769 estimate D2E/DX2 ! ! D31 D(7,5,9,11) 56.66 estimate D2E/DX2 ! ! D32 D(7,5,9,12) 179.6377 estimate D2E/DX2 ! ! D33 D(8,5,9,10) 59.7028 estimate D2E/DX2 ! ! D34 D(8,5,9,11) 179.6397 estimate D2E/DX2 ! ! D35 D(8,5,9,12) -57.3825 estimate D2E/DX2 ! ! D36 D(5,7,11,9) 58.9528 estimate D2E/DX2 ! ! D37 D(5,8,12,9) -59.6751 estimate D2E/DX2 ! ! D38 D(5,8,12,13) 59.5049 estimate D2E/DX2 ! ! D39 D(5,8,12,14) 179.2182 estimate D2E/DX2 ! ! D40 D(5,9,11,7) -24.3912 estimate D2E/DX2 ! ! D41 D(10,9,11,7) 85.8587 estimate D2E/DX2 ! ! D42 D(12,9,11,7) -94.1413 estimate D2E/DX2 ! ! D43 D(5,9,12,8) 25.2394 estimate D2E/DX2 ! ! D44 D(5,9,12,13) -74.5596 estimate D2E/DX2 ! ! D45 D(5,9,12,14) 105.4404 estimate D2E/DX2 ! ! D46 D(10,9,12,8) -80.2009 estimate D2E/DX2 ! ! D47 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D48 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D49 D(11,9,12,8) 99.7991 estimate D2E/DX2 ! ! D50 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D51 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D52 D(8,12,13,1) 7.661 estimate D2E/DX2 ! ! D53 D(8,12,13,15) 91.6638 estimate D2E/DX2 ! ! D54 D(8,12,13,16) -88.3362 estimate D2E/DX2 ! ! D55 D(9,12,13,1) 95.9972 estimate D2E/DX2 ! ! D56 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D57 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D58 D(14,12,13,1) -84.0028 estimate D2E/DX2 ! ! D59 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D60 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756227 -4.045898 0.395523 2 1 0 -0.782001 -4.957199 -0.164624 3 1 0 -0.636930 -4.074462 1.458468 4 6 0 -0.874676 -2.855518 -0.241291 5 6 0 -0.842032 -1.701316 0.468159 6 1 0 -0.993973 -2.826954 -1.304237 7 1 0 -0.935554 -0.761450 -0.034639 8 1 0 -0.722735 -1.729880 1.531104 9 6 0 -2.915312 -1.053110 0.975635 10 1 0 -2.893048 -0.148384 1.546490 11 1 0 -3.048636 -1.013159 -0.085274 12 6 0 -2.774649 -2.249581 1.596309 13 6 0 -2.802847 -3.395454 0.873296 14 1 0 -2.641324 -2.289532 2.657218 15 1 0 -2.691787 -4.340130 1.363350 16 1 0 -2.936172 -3.355504 -0.187613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 C 2.347275 3.317347 2.579651 1.355200 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 2.105120 7 H 3.317347 4.200570 3.646175 2.105120 1.070000 8 H 2.579651 3.646175 2.347275 2.105120 1.070000 9 C 3.735634 4.592725 3.814803 2.982244 2.230738 10 H 4.591442 5.523508 4.529007 3.820806 2.789456 11 H 3.831946 4.549658 4.191783 2.853897 2.376752 12 C 2.956800 3.795092 2.814077 2.711794 2.303980 13 C 2.200000 2.756836 2.344073 2.291654 2.622792 14 H 3.428364 4.305383 2.939485 3.441329 2.894034 15 H 2.183954 2.522451 2.074142 2.842682 3.344593 16 H 2.359842 2.684475 2.917704 2.121940 2.748053 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 3.469276 2.241687 2.360923 0.000000 10 H 4.348317 2.589904 2.685447 1.070000 0.000000 11 H 2.999560 2.128623 2.921675 1.070000 1.853294 12 C 3.452148 2.873464 2.117709 1.355200 2.105120 13 C 2.887363 3.353969 2.744761 2.347275 3.317347 14 H 4.323854 3.534230 2.293976 2.105120 2.425200 15 H 3.505466 4.224415 3.273944 3.317347 4.200570 16 H 2.301814 3.279480 3.239744 2.579651 3.646175 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 C 2.579651 1.355200 0.000000 14 H 3.052261 1.070000 2.105120 0.000000 15 H 3.646175 2.105120 1.070000 2.425200 0.000000 16 H 2.347275 2.105120 1.070000 3.052261 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 -1.828624 -0.241986 -0.251196 2 1 0 -2.663450 -0.653936 0.276309 3 1 0 -1.575431 -0.610344 -1.223361 4 6 0 -1.091961 0.746307 0.311985 5 6 0 -0.034618 1.268059 -0.356123 6 1 0 -1.345155 1.114665 1.284150 7 1 0 0.547015 2.048367 0.088537 8 1 0 0.218575 0.899701 -1.328288 9 6 0 1.843943 0.226760 0.246286 10 1 0 2.679524 0.627821 -0.288367 11 1 0 1.608139 0.593381 1.223469 12 6 0 1.084301 -0.745542 -0.314195 13 6 0 0.026002 -1.253503 0.362966 14 1 0 1.320105 -1.112163 -1.291377 15 1 0 -0.573775 -2.021185 -0.079562 16 1 0 -0.209802 -0.886882 1.340149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0523194 3.3571471 2.5257393 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 236.0014347387 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= 6.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724666. 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) = -231.502805380 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.9987 ********************************************************************** 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 -- -11.18621 -11.18527 -11.14605 -11.14535 -11.14156 Alpha occ. eigenvalues -- -11.13816 -1.12586 -1.05156 -0.94477 -0.88232 Alpha occ. eigenvalues -- -0.76709 -0.75625 -0.66408 -0.65793 -0.61680 Alpha occ. eigenvalues -- -0.58872 -0.53094 -0.52219 -0.51123 -0.51031 Alpha occ. eigenvalues -- -0.48088 -0.31348 -0.23808 Alpha virt. eigenvalues -- 0.10030 0.23672 0.26586 0.27598 0.28261 Alpha virt. eigenvalues -- 0.30311 0.32943 0.33134 0.37283 0.37508 Alpha virt. eigenvalues -- 0.38948 0.40706 0.43699 0.53307 0.55138 Alpha virt. eigenvalues -- 0.60378 0.60571 0.86646 0.86769 0.96130 Alpha virt. eigenvalues -- 0.96510 0.97756 1.00848 1.05635 1.05832 Alpha virt. eigenvalues -- 1.07377 1.09397 1.13872 1.17716 1.18476 Alpha virt. eigenvalues -- 1.22859 1.31669 1.32103 1.33315 1.35589 Alpha virt. eigenvalues -- 1.36403 1.37428 1.42308 1.42727 1.44552 Alpha virt. eigenvalues -- 1.48315 1.62070 1.65862 1.68593 1.75653 Alpha virt. eigenvalues -- 1.79677 1.92610 2.12287 2.15879 2.26180 Alpha virt. eigenvalues -- 2.75212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342144 0.391473 0.403058 0.412634 -0.127845 -0.036837 2 H 0.391473 0.447761 -0.016943 -0.051858 0.003336 -0.001381 3 H 0.403058 -0.016943 0.438832 -0.053961 0.002238 0.001773 4 C 0.412634 -0.051858 -0.053961 5.482191 0.471494 0.411309 5 C -0.127845 0.003336 0.002238 0.471494 5.516032 -0.032027 6 H -0.036837 -0.001381 0.001773 0.411309 -0.032027 0.436320 7 H 0.003591 -0.000061 0.000019 -0.054491 0.400038 -0.001791 8 H 0.002467 0.000050 0.001918 -0.062143 0.422060 0.001816 9 C -0.003056 -0.000021 0.000062 -0.016761 0.048928 -0.000050 10 H -0.000021 0.000000 0.000001 0.000320 -0.000325 0.000000 11 H 0.000055 0.000001 0.000006 -0.001139 -0.013588 0.000284 12 C -0.018602 0.000375 -0.001424 -0.053604 -0.142026 0.000929 13 C 0.058397 -0.000722 -0.016539 -0.147541 -0.112874 -0.001614 14 H -0.000036 -0.000001 0.000365 0.000952 -0.001588 -0.000001 15 H -0.015427 -0.000386 -0.003509 -0.003441 0.002721 -0.000039 16 H -0.025114 0.000180 0.001201 -0.022104 0.000133 -0.000150 7 8 9 10 11 12 1 C 0.003591 0.002467 -0.003056 -0.000021 0.000055 -0.018602 2 H -0.000061 0.000050 -0.000021 0.000000 0.000001 0.000375 3 H 0.000019 0.001918 0.000062 0.000001 0.000006 -0.001424 4 C -0.054491 -0.062143 -0.016761 0.000320 -0.001139 -0.053604 5 C 0.400038 0.422060 0.048928 -0.000325 -0.013588 -0.142026 6 H -0.001791 0.001816 -0.000050 0.000000 0.000284 0.000929 7 H 0.468212 -0.015165 -0.012016 -0.000250 -0.002847 -0.003104 8 H -0.015165 0.472954 -0.024583 0.000191 0.001047 -0.022865 9 C -0.012016 -0.024583 5.324039 0.391607 0.402834 0.425863 10 H -0.000250 0.000191 0.391607 0.448863 -0.016993 -0.052045 11 H -0.002847 0.001047 0.402834 -0.016993 0.437753 -0.054418 12 C -0.003104 -0.022865 0.425863 -0.052045 -0.054418 5.476788 13 C 0.002545 -0.000060 -0.126662 0.003345 0.002039 0.460049 14 H -0.000032 -0.000249 -0.036152 -0.001407 0.001779 0.411147 15 H -0.000031 -0.000125 0.003568 -0.000061 0.000021 -0.054493 16 H -0.000112 0.000317 0.002400 0.000050 0.001928 -0.060970 13 14 15 16 1 C 0.058397 -0.000036 -0.015427 -0.025114 2 H -0.000722 -0.000001 -0.000386 0.000180 3 H -0.016539 0.000365 -0.003509 0.001201 4 C -0.147541 0.000952 -0.003441 -0.022104 5 C -0.112874 -0.001588 0.002721 0.000133 6 H -0.001614 -0.000001 -0.000039 -0.000150 7 H 0.002545 -0.000032 -0.000031 -0.000112 8 H -0.000060 -0.000249 -0.000125 0.000317 9 C -0.126662 -0.036152 0.003568 0.002400 10 H 0.003345 -0.001407 -0.000061 0.000050 11 H 0.002039 0.001779 0.000021 0.001928 12 C 0.460049 0.411147 -0.054493 -0.060970 13 C 5.530673 -0.032825 0.399325 0.420384 14 H -0.032825 0.436290 -0.001728 0.001806 15 H 0.399325 -0.001728 0.468620 -0.014559 16 H 0.420384 0.001806 -0.014559 0.469258 Mulliken charges: 1 1 C -0.386880 2 H 0.228196 3 H 0.242902 4 C -0.311857 5 C -0.436708 6 H 0.221460 7 H 0.215495 8 H 0.222370 9 C -0.380000 10 H 0.226725 11 H 0.241238 12 C -0.311601 13 C -0.437920 14 H 0.221681 15 H 0.219547 16 H 0.225352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084218 4 C -0.090397 5 C 0.001157 9 C 0.087963 12 C -0.089920 13 C 0.006979 Electronic spatial extent (au): = 559.3927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0072 Y= -0.0643 Z= 0.0154 Tot= 0.0665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2766 YY= -43.4676 ZZ= -37.0230 XY= 5.5055 XZ= -2.1148 YZ= 3.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9791 YY= -4.2118 ZZ= 2.2327 XY= 5.5055 XZ= -2.1148 YZ= 3.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0799 YYY= 0.0196 ZZZ= 0.0740 XYY= -0.0703 XXY= -0.0777 XXZ= 0.1117 XZZ= 0.0962 YZZ= -0.0593 YYZ= 0.0296 XYZ= -0.0547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4212 YYYY= -263.9506 ZZZZ= -91.8190 XXXY= 25.5942 XXXZ= -15.7360 YYYX= 18.2236 YYYZ= 14.4659 ZZZX= -3.9885 ZZZY= 8.0990 XXYY= -116.5494 XXZZ= -85.4465 YYZZ= -58.1045 XXYZ= 4.2359 YYXZ= -3.0985 ZZXY= 2.1330 N-N= 2.360014347387D+02 E-N=-1.010605786392D+03 KE= 2.318074710159D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029942481 0.001162012 0.010865255 2 1 -0.000931557 -0.005542797 0.004575619 3 1 0.020224599 -0.004516352 -0.003059065 4 6 0.063485605 0.031069206 -0.018067845 5 6 0.019005169 0.046525708 -0.018334527 6 1 -0.002360389 -0.000974102 -0.003031616 7 1 0.024330339 0.006114444 0.002952451 8 1 0.023659880 0.007589819 -0.007756937 9 6 0.027469114 -0.003531307 -0.008285917 10 1 0.000835336 0.005547426 -0.004433117 11 1 -0.017990073 0.004233917 0.003059317 12 6 -0.062235286 -0.022642578 0.018032455 13 6 -0.016561803 -0.051815975 0.015169936 14 1 0.002322868 0.000923619 0.003051580 15 1 -0.027841692 -0.006483780 -0.002299872 16 1 -0.023469628 -0.007659261 0.007562282 ------------------------------------------------------------------- Cartesian Forces: Max 0.063485605 RMS 0.021245408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042032693 RMS 0.012223888 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01614 0.02455 0.02681 0.02970 0.03636 Eigenvalues --- 0.03770 0.03892 0.04228 0.04310 0.04709 Eigenvalues --- 0.05151 0.05542 0.06096 0.07016 0.07209 Eigenvalues --- 0.08252 0.08906 0.09032 0.09731 0.10215 Eigenvalues --- 0.11302 0.11821 0.12021 0.14138 0.16000 Eigenvalues --- 0.16136 0.30819 0.32297 0.33476 0.35330 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41844 0.46011 0.51021 0.53930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.47008403D-02 EMin= 1.61432773D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04822353 RMS(Int)= 0.00128240 Iteration 2 RMS(Cart)= 0.00124585 RMS(Int)= 0.00073517 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00073517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073517 Iteration 1 RMS(Cart)= 0.00003230 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00002462 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002656 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00002738 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00235 0.00000 0.00289 0.00289 2.02490 R2 2.02201 -0.00066 0.00000 -0.00082 -0.00082 2.02119 R3 2.56096 0.04203 0.00000 0.04029 0.04054 2.60149 R4 4.15740 0.01213 0.00000 0.00000 0.00000 4.15739 R5 4.12707 0.03558 0.00000 0.12801 0.12861 4.25568 R6 2.56096 0.00487 0.00000 0.00537 0.00510 2.56606 R7 2.02201 0.00325 0.00000 0.00400 0.00400 2.02601 R8 2.02201 -0.00551 0.00000 -0.00655 -0.00671 2.01530 R9 2.02201 -0.00187 0.00000 -0.00409 -0.00526 2.01675 R10 4.21548 0.00897 0.00000 0.00000 0.00000 4.21549 R11 4.02252 0.02346 0.00000 0.07560 0.07499 4.09751 R12 4.00189 0.03791 0.00000 0.14391 0.14479 4.14668 R13 2.02201 0.00234 0.00000 0.00289 0.00289 2.02489 R14 2.02201 -0.00058 0.00000 -0.00127 -0.00118 2.02082 R15 2.56096 0.03292 0.00000 0.03124 0.03192 2.59288 R16 2.56096 0.02721 0.00000 0.02360 0.02387 2.58483 R17 2.02201 0.00328 0.00000 0.00404 0.00404 2.02605 R18 2.02201 -0.01300 0.00000 -0.01642 -0.01661 2.00540 R19 2.02201 -0.00486 0.00000 -0.00599 -0.00599 2.01602 A1 2.09440 -0.00385 0.00000 -0.01294 -0.01379 2.08060 A2 2.09440 0.00315 0.00000 0.01473 0.01323 2.10763 A3 1.92100 -0.01065 0.00000 -0.02224 -0.02398 1.89701 A4 1.66684 -0.01342 0.00000 -0.02972 -0.02944 1.63741 A5 2.09440 0.00070 0.00000 -0.00179 -0.00372 2.09068 A6 1.46648 0.00025 0.00000 0.01033 0.01114 1.47762 A7 1.21854 0.00842 0.00000 0.02628 0.02573 1.24427 A8 1.32950 0.03039 0.00000 0.09461 0.09547 1.42497 A9 1.82256 0.02432 0.00000 0.08321 0.08321 1.90578 A10 2.09440 -0.00738 0.00000 -0.00071 0.00033 2.09473 A11 2.09440 0.00270 0.00000 -0.00193 -0.00270 2.09170 A12 2.09440 0.00468 0.00000 0.00263 0.00179 2.09619 A13 2.09440 0.00395 0.00000 0.01596 0.01638 2.11078 A14 2.09440 -0.00438 0.00000 -0.01963 -0.02021 2.07419 A15 1.92217 -0.00604 0.00000 -0.03536 -0.03667 1.88549 A16 2.09440 0.00043 0.00000 0.00367 0.00378 2.09818 A17 1.33916 0.00935 0.00000 0.03693 0.03780 1.37695 A18 1.45593 -0.00733 0.00000 -0.00841 -0.00885 1.44708 A19 1.56487 -0.00653 0.00000 -0.03212 -0.03262 1.53225 A20 1.49985 0.01592 0.00000 0.02523 0.02530 1.52514 A21 1.92594 -0.01191 0.00000 -0.03496 -0.03501 1.89093 A22 1.47173 -0.00061 0.00000 0.00365 0.00269 1.47442 A23 1.31933 0.01814 0.00000 0.06739 0.06771 1.38704 A24 2.09440 -0.00483 0.00000 -0.01985 -0.02014 2.07426 A25 2.09440 -0.00240 0.00000 -0.00155 -0.00130 2.09310 A26 2.09440 0.00723 0.00000 0.02140 0.02087 2.11527 A27 1.42744 0.00232 0.00000 0.00237 0.00313 1.43058 A28 1.44023 -0.02317 0.00000 -0.06586 -0.06500 1.37523 A29 1.78363 0.01720 0.00000 0.04720 0.04750 1.83114 A30 1.48967 0.00202 0.00000 0.00105 0.00040 1.49006 A31 2.09440 0.00720 0.00000 0.01988 0.02089 2.11528 A32 2.09440 -0.00249 0.00000 -0.00879 -0.00957 2.08482 A33 2.09440 -0.00471 0.00000 -0.01109 -0.01148 2.08291 A34 1.92463 -0.02615 0.00000 -0.06223 -0.06310 1.86152 A35 1.48231 0.01382 0.00000 0.03420 0.03487 1.51718 A36 2.09440 0.00921 0.00000 0.01820 0.01830 2.11270 A37 2.09440 -0.00235 0.00000 -0.00241 -0.00183 2.09256 A38 2.09440 -0.00686 0.00000 -0.01579 -0.01773 2.07667 D1 3.14159 0.00405 0.00000 0.02170 0.02227 -3.11932 D2 0.00000 0.01336 0.00000 0.05804 0.05866 0.05866 D3 0.00000 -0.01973 0.00000 -0.07786 -0.07782 -0.07782 D4 3.14159 -0.01042 0.00000 -0.04152 -0.04143 3.10016 D5 1.30166 0.00056 0.00000 -0.00136 -0.00231 1.29935 D6 -1.83993 0.00986 0.00000 0.03497 0.03408 -1.80585 D7 1.30482 0.00297 0.00000 -0.00361 -0.00513 1.29969 D8 -1.83677 0.01228 0.00000 0.03273 0.03126 -1.80551 D9 3.12919 -0.00115 0.00000 0.00515 0.00494 3.13413 D10 -1.05689 -0.00141 0.00000 0.00844 0.00794 -1.04895 D11 1.03828 0.00381 0.00000 0.01722 0.01777 1.05605 D12 3.13538 0.00355 0.00000 0.02051 0.02076 -3.12704 D13 -1.10711 0.01179 0.00000 0.04973 0.04783 -1.05928 D14 0.98999 0.01153 0.00000 0.05302 0.05083 1.04082 D15 3.14159 0.01517 0.00000 0.05162 0.05141 -3.09018 D16 0.00000 0.00991 0.00000 0.04190 0.04145 0.04145 D17 -1.64155 0.02434 0.00000 0.08160 0.08108 -1.56046 D18 0.00000 0.00586 0.00000 0.01528 0.01493 0.01493 D19 3.14159 0.00060 0.00000 0.00556 0.00497 -3.13663 D20 1.50005 0.01503 0.00000 0.04527 0.04460 1.54465 D21 1.41531 0.00064 0.00000 -0.01435 -0.01499 1.40032 D22 -1.72629 0.00590 0.00000 -0.00463 -0.00489 -1.73118 D23 -0.43112 0.00297 0.00000 0.00819 0.00787 -0.42326 D24 -1.35996 0.01474 0.00000 0.04222 0.04196 -1.31800 D25 1.78163 0.00948 0.00000 0.03250 0.03207 1.81371 D26 0.55081 0.00320 0.00000 -0.00513 -0.00629 0.54452 D27 3.12923 -0.00131 0.00000 -0.00545 -0.00536 3.12388 D28 -1.06066 -0.00788 0.00000 -0.02882 -0.02879 -1.08945 D29 1.08571 -0.00508 0.00000 -0.02646 -0.02527 1.06043 D30 -1.10439 0.00608 0.00000 0.02499 0.02463 -1.07976 D31 0.98890 -0.00049 0.00000 0.00162 0.00120 0.99010 D32 3.13527 0.00231 0.00000 0.00398 0.00472 3.13999 D33 1.04201 0.00644 0.00000 0.02118 0.02094 1.06295 D34 3.13530 -0.00014 0.00000 -0.00220 -0.00250 3.13281 D35 -1.00151 0.00266 0.00000 0.00016 0.00102 -1.00049 D36 1.02892 -0.00362 0.00000 -0.01463 -0.01467 1.01425 D37 -1.04153 0.00569 0.00000 0.02200 0.02178 -1.01975 D38 1.03856 0.00851 0.00000 0.02948 0.02881 1.06737 D39 3.12795 0.00461 0.00000 0.01974 0.01912 -3.13612 D40 -0.42571 0.00318 0.00000 0.00571 0.00598 -0.41973 D41 1.49852 -0.01150 0.00000 -0.03485 -0.03468 1.46384 D42 -1.64308 -0.01585 0.00000 -0.07056 -0.07078 -1.71386 D43 0.44051 -0.00467 0.00000 -0.01434 -0.01351 0.42700 D44 -1.30131 -0.01125 0.00000 -0.03110 -0.03040 -1.33171 D45 1.84028 -0.01581 0.00000 -0.05113 -0.05024 1.79004 D46 -1.39977 -0.00070 0.00000 -0.00954 -0.00947 -1.40924 D47 3.14159 -0.00728 0.00000 -0.02631 -0.02636 3.11523 D48 0.00000 -0.01184 0.00000 -0.04633 -0.04620 -0.04620 D49 1.74182 0.00365 0.00000 0.02618 0.02702 1.76885 D50 0.00000 -0.00293 0.00000 0.00941 0.01013 0.01013 D51 3.14159 -0.00749 0.00000 -0.01062 -0.00971 3.13188 D52 0.13371 -0.00033 0.00000 -0.01894 -0.01937 0.11434 D53 1.59984 0.00531 0.00000 0.03309 0.03197 1.63181 D54 -1.54176 -0.00016 0.00000 -0.02152 -0.02240 -1.56415 D55 1.67547 -0.01622 0.00000 -0.06518 -0.06418 1.61129 D56 3.14159 -0.01058 0.00000 -0.01316 -0.01284 3.12876 D57 0.00000 -0.01605 0.00000 -0.06776 -0.06721 -0.06721 D58 -1.46613 -0.01166 0.00000 -0.04515 -0.04436 -1.51049 D59 0.00000 -0.00602 0.00000 0.00687 0.00698 0.00698 D60 3.14159 -0.01149 0.00000 -0.04773 -0.04739 3.09420 Item Value Threshold Converged? Maximum Force 0.041369 0.000450 NO RMS Force 0.012201 0.000300 NO Maximum Displacement 0.204510 0.001800 NO RMS Displacement 0.048441 0.001200 NO Predicted change in Energy=-4.089420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786309 -4.013829 0.400312 2 1 0 -0.797995 -4.936105 -0.145074 3 1 0 -0.642930 -4.035862 1.459997 4 6 0 -0.836003 -2.805866 -0.258113 5 6 0 -0.794208 -1.645859 0.446531 6 1 0 -0.941436 -2.783565 -1.324801 7 1 0 -0.878564 -0.702843 -0.044307 8 1 0 -0.684161 -1.691405 1.507082 9 6 0 -2.887965 -1.077224 0.965214 10 1 0 -2.859588 -0.171420 1.536952 11 1 0 -3.023727 -1.014929 -0.093677 12 6 0 -2.793174 -2.290244 1.599433 13 6 0 -2.857171 -3.463116 0.898549 14 1 0 -2.648265 -2.320009 2.661316 15 1 0 -2.772013 -4.399786 1.390041 16 1 0 -3.044394 -3.445471 -0.151579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071530 0.000000 3 H 1.069568 1.846818 0.000000 4 C 1.376651 2.133574 2.121808 0.000000 5 C 2.368434 3.343012 2.600406 1.357898 0.000000 6 H 2.124530 2.458812 3.067972 1.072117 2.110372 7 H 3.341979 4.235227 3.664351 2.114292 1.066450 8 H 2.574689 3.642891 2.345292 2.093082 1.067217 9 C 3.655095 4.526774 3.746803 2.948777 2.230739 10 H 4.511601 5.457253 4.455716 3.775906 2.762025 11 H 3.774051 4.509119 4.148268 2.832072 2.379212 12 C 2.904504 3.744947 2.773116 2.747155 2.395888 13 C 2.199998 2.738440 2.355021 2.419703 2.786136 14 H 3.383495 4.259493 2.899773 3.470363 2.966020 15 H 2.252009 2.557531 2.161094 3.000854 3.519380 16 H 2.393023 2.695986 2.951739 2.301615 2.942732 6 7 8 9 10 6 H 0.000000 7 H 2.443976 0.000000 8 H 3.046073 1.849826 0.000000 9 C 3.456117 2.279690 2.351083 0.000000 10 H 4.323453 2.589836 2.654003 1.071527 0.000000 11 H 2.996611 2.168307 2.914381 1.069375 1.843203 12 C 3.496204 2.981183 2.194328 1.372092 2.120785 13 C 3.012493 3.524623 2.869014 2.387021 3.353032 14 H 4.360880 3.614895 2.363282 2.116301 2.434191 15 H 3.651513 4.394302 3.421717 3.351618 4.231824 16 H 2.497399 3.496331 3.376181 2.623031 3.688455 11 12 13 14 15 11 H 0.000000 12 C 2.132183 0.000000 13 C 2.646861 1.367831 0.000000 14 H 3.071513 1.072138 2.111322 0.000000 15 H 3.704327 2.120014 1.061211 2.440681 0.000000 16 H 2.431320 2.112747 1.066833 3.055480 1.833439 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 -1.778841 -0.272704 -0.252616 2 1 0 -2.618272 -0.716560 0.243897 3 1 0 -1.526709 -0.594922 -1.240836 4 6 0 -1.099965 0.780601 0.317334 5 6 0 -0.054375 1.348589 -0.336896 6 1 0 -1.377325 1.128985 1.292596 7 1 0 0.511071 2.134168 0.110823 8 1 0 0.201393 0.989203 -1.308687 9 6 0 1.801820 0.260379 0.251775 10 1 0 2.628079 0.693254 -0.275563 11 1 0 1.574298 0.614934 1.234671 12 6 0 1.083769 -0.759636 -0.319723 13 6 0 0.043681 -1.351628 0.342640 14 1 0 1.330143 -1.087098 -1.310454 15 1 0 -0.517468 -2.132552 -0.106177 16 1 0 -0.181747 -1.063020 1.344648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5149315 3.4613399 2.4786682 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 233.4816642350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.010033 0.001680 -0.007218 Ang= -1.43 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=4724652. 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) = -231.542419857 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0000 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 -0.032451841 0.016823204 0.003278952 2 1 -0.001911816 -0.002855963 0.003350821 3 1 0.017751321 -0.004074452 -0.002482435 4 6 0.049999024 0.011515912 -0.008207730 5 6 0.002413944 0.025059587 -0.010844010 6 1 -0.002320511 -0.001289495 -0.001497130 7 1 0.021324074 0.007081357 0.001095443 8 1 0.022857307 0.008895099 -0.004034693 9 6 0.024735682 -0.019513612 0.001466989 10 1 0.002054640 0.003519558 -0.003477214 11 1 -0.017354287 0.001500662 0.002464270 12 6 -0.056141279 -0.006784349 0.005407785 13 6 0.008188333 -0.026576212 0.004654010 14 1 0.001773331 0.001440769 0.001804488 15 1 -0.022875040 -0.009606116 0.004058615 16 1 -0.018042880 -0.005135951 0.002961838 ------------------------------------------------------------------- Cartesian Forces: Max 0.056141279 RMS 0.016233064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028861100 RMS 0.007700195 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.96D-02 DEPred=-4.09D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D-01 1.1979D+00 Trust test= 9.69D-01 RLast= 3.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.604 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09310120 RMS(Int)= 0.00909261 Iteration 2 RMS(Cart)= 0.00816742 RMS(Int)= 0.00425484 Iteration 3 RMS(Cart)= 0.00004641 RMS(Int)= 0.00425462 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00425462 Iteration 1 RMS(Cart)= 0.00004501 RMS(Int)= 0.00004488 Iteration 2 RMS(Cart)= 0.00002059 RMS(Int)= 0.00005006 Iteration 3 RMS(Cart)= 0.00001005 RMS(Int)= 0.00005590 Iteration 4 RMS(Cart)= 0.00000514 RMS(Int)= 0.00005953 Iteration 5 RMS(Cart)= 0.00000271 RMS(Int)= 0.00006158 Iteration 6 RMS(Cart)= 0.00000145 RMS(Int)= 0.00006271 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02490 0.00077 0.00578 0.00000 0.00578 2.03068 R2 2.02119 0.00000 -0.00163 0.00000 -0.00163 2.01956 R3 2.60149 0.01688 0.08107 0.00000 0.08219 2.68368 R4 4.15739 0.00227 -0.00001 0.00000 0.00000 4.15739 R5 4.25568 0.02528 0.25721 0.00000 0.25826 4.51394 R6 2.56606 0.00114 0.01020 0.00000 0.00911 2.57516 R7 2.02601 0.00169 0.00800 0.00000 0.00800 2.03401 R8 2.01530 -0.00268 -0.01342 0.00000 -0.01394 2.00136 R9 2.01675 -0.00122 -0.01052 0.00000 -0.01646 2.00028 R10 4.21549 0.00490 0.00000 0.00000 0.00001 4.21549 R11 4.09751 0.01800 0.14998 0.00000 0.14567 4.24318 R12 4.14668 0.02886 0.28958 0.00000 0.29321 4.43989 R13 2.02489 0.00117 0.00577 0.00000 0.00577 2.03066 R14 2.02082 -0.00045 -0.00236 0.00000 -0.00188 2.01894 R15 2.59288 0.00726 0.06384 0.00000 0.06704 2.65992 R16 2.58483 0.01400 0.04774 0.00000 0.04877 2.63360 R17 2.02605 0.00199 0.00808 0.00000 0.00808 2.03413 R18 2.00540 -0.00341 -0.03322 0.00000 -0.03375 1.97165 R19 2.01602 0.00017 -0.01197 0.00000 -0.01197 2.00405 A1 2.08060 -0.00275 -0.02759 0.00000 -0.03236 2.04824 A2 2.10763 0.00065 0.02646 0.00000 0.01682 2.12444 A3 1.89701 -0.00898 -0.04797 0.00000 -0.05746 1.83956 A4 1.63741 -0.00968 -0.05887 0.00000 -0.05707 1.58033 A5 2.09068 0.00058 -0.00744 0.00000 -0.01846 2.07222 A6 1.47762 0.00302 0.02228 0.00000 0.02643 1.50406 A7 1.24427 0.00609 0.05146 0.00000 0.04785 1.29212 A8 1.42497 0.02097 0.19093 0.00000 0.19554 1.62051 A9 1.90578 0.01827 0.16643 0.00000 0.16611 2.07189 A10 2.09473 -0.00477 0.00066 0.00000 0.00569 2.10042 A11 2.09170 0.00064 -0.00540 0.00000 -0.00904 2.08265 A12 2.09619 0.00390 0.00359 0.00000 -0.00128 2.09491 A13 2.11078 0.00182 0.03277 0.00000 0.03521 2.14598 A14 2.07419 -0.00162 -0.04042 0.00000 -0.04388 2.03031 A15 1.88549 -0.00636 -0.07335 0.00000 -0.08126 1.80424 A16 2.09818 -0.00023 0.00757 0.00000 0.00830 2.10648 A17 1.37695 0.00867 0.07560 0.00000 0.08082 1.45778 A18 1.44708 -0.00478 -0.01770 0.00000 -0.02019 1.42689 A19 1.53225 -0.00690 -0.06524 0.00000 -0.06851 1.46374 A20 1.52514 0.00782 0.05059 0.00000 0.05035 1.57549 A21 1.89093 -0.00842 -0.07003 0.00000 -0.06995 1.82098 A22 1.47442 -0.00100 0.00537 0.00000 -0.00078 1.47363 A23 1.38704 0.01382 0.13542 0.00000 0.13699 1.52403 A24 2.07426 -0.00338 -0.04028 0.00000 -0.04173 2.03252 A25 2.09310 -0.00136 -0.00260 0.00000 -0.00132 2.09178 A26 2.11527 0.00462 0.04175 0.00000 0.03834 2.15361 A27 1.43058 0.00242 0.00627 0.00000 0.01100 1.44157 A28 1.37523 -0.01335 -0.12999 0.00000 -0.12465 1.25058 A29 1.83114 0.00945 0.09500 0.00000 0.09601 1.92715 A30 1.49006 0.00047 0.00079 0.00000 -0.00248 1.48758 A31 2.11528 0.00435 0.04178 0.00000 0.04720 2.16248 A32 2.08482 -0.00259 -0.01914 0.00000 -0.02313 2.06169 A33 2.08291 -0.00183 -0.02297 0.00000 -0.02531 2.05760 A34 1.86152 -0.01549 -0.12621 0.00000 -0.13114 1.73039 A35 1.51718 0.00853 0.06974 0.00000 0.07304 1.59022 A36 2.11270 0.00325 0.03661 0.00000 0.03648 2.14918 A37 2.09256 -0.00050 -0.00367 0.00000 0.00058 2.09314 A38 2.07667 -0.00309 -0.03545 0.00000 -0.04643 2.03024 D1 -3.11932 0.00203 0.04454 0.00000 0.04671 -3.07261 D2 0.05866 0.00929 0.11732 0.00000 0.11975 0.17841 D3 -0.07782 -0.01590 -0.15564 0.00000 -0.15475 -0.23256 D4 3.10016 -0.00864 -0.08286 0.00000 -0.08171 3.01846 D5 1.29935 0.00036 -0.00462 0.00000 -0.01001 1.28934 D6 -1.80585 0.00762 0.06816 0.00000 0.06303 -1.74282 D7 1.29969 0.00083 -0.01026 0.00000 -0.01893 1.28077 D8 -1.80551 0.00809 0.06252 0.00000 0.05411 -1.75140 D9 3.13413 -0.00063 0.00989 0.00000 0.00884 -3.14021 D10 -1.04895 -0.00022 0.01588 0.00000 0.01304 -1.03591 D11 1.05605 0.00200 0.03553 0.00000 0.03895 1.09500 D12 -3.12704 0.00241 0.04153 0.00000 0.04315 -3.08389 D13 -1.05928 0.00625 0.09566 0.00000 0.08395 -0.97533 D14 1.04082 0.00666 0.10166 0.00000 0.08815 1.12897 D15 -3.09018 0.00993 0.10282 0.00000 0.10148 -2.98870 D16 0.04145 0.00737 0.08290 0.00000 0.08062 0.12207 D17 -1.56046 0.01720 0.16217 0.00000 0.15856 -1.40191 D18 0.01493 0.00258 0.02986 0.00000 0.02777 0.04270 D19 -3.13663 0.00002 0.00993 0.00000 0.00690 -3.12972 D20 1.54465 0.00984 0.08920 0.00000 0.08484 1.62949 D21 1.40032 -0.00048 -0.02998 0.00000 -0.03391 1.36641 D22 -1.73118 0.00213 -0.00978 0.00000 -0.01188 -1.74305 D23 -0.42326 0.00210 0.01573 0.00000 0.01356 -0.40969 D24 -1.31800 0.00857 0.08392 0.00000 0.08237 -1.23563 D25 1.81371 0.00604 0.06414 0.00000 0.06218 1.87589 D26 0.54452 -0.00132 -0.01257 0.00000 -0.01912 0.52540 D27 3.12388 -0.00032 -0.01071 0.00000 -0.00952 3.11436 D28 -1.08945 -0.00481 -0.05758 0.00000 -0.05623 -1.14568 D29 1.06043 -0.00298 -0.05055 0.00000 -0.04317 1.01727 D30 -1.07976 0.00415 0.04927 0.00000 0.04713 -1.03263 D31 0.99010 -0.00034 0.00240 0.00000 0.00042 0.99052 D32 3.13999 0.00149 0.00943 0.00000 0.01349 -3.12971 D33 1.06295 0.00303 0.04188 0.00000 0.04034 1.10329 D34 3.13281 -0.00146 -0.00499 0.00000 -0.00637 3.12644 D35 -1.00049 0.00037 0.00204 0.00000 0.00669 -0.99380 D36 1.01425 -0.00309 -0.02933 0.00000 -0.02913 0.98512 D37 -1.01975 0.00289 0.04355 0.00000 0.04280 -0.97696 D38 1.06737 0.00409 0.05763 0.00000 0.05420 1.12157 D39 -3.13612 0.00284 0.03824 0.00000 0.03442 -3.10170 D40 -0.41973 0.00204 0.01196 0.00000 0.01340 -0.40633 D41 1.46384 -0.00839 -0.06936 0.00000 -0.06796 1.39588 D42 -1.71386 -0.01263 -0.14157 0.00000 -0.14246 -1.85633 D43 0.42700 -0.00262 -0.02701 0.00000 -0.02235 0.40465 D44 -1.33171 -0.00560 -0.06080 0.00000 -0.05621 -1.38792 D45 1.79004 -0.00949 -0.10048 0.00000 -0.09481 1.69523 D46 -1.40924 -0.00050 -0.01894 0.00000 -0.01880 -1.42804 D47 3.11523 -0.00348 -0.05273 0.00000 -0.05266 3.06257 D48 -0.04620 -0.00737 -0.09240 0.00000 -0.09126 -0.13746 D49 1.76885 0.00382 0.05405 0.00000 0.05890 1.82774 D50 0.01013 0.00085 0.02026 0.00000 0.02505 0.03517 D51 3.13188 -0.00305 -0.01942 0.00000 -0.01356 3.11833 D52 0.11434 -0.00200 -0.03874 0.00000 -0.04146 0.07288 D53 1.63181 0.00488 0.06395 0.00000 0.05826 1.69007 D54 -1.56415 -0.00267 -0.04479 0.00000 -0.04938 -1.61353 D55 1.61129 -0.01136 -0.12836 0.00000 -0.12275 1.48854 D56 3.12876 -0.00449 -0.02567 0.00000 -0.02303 3.10573 D57 -0.06721 -0.01204 -0.13441 0.00000 -0.13067 -0.19788 D58 -1.51049 -0.00747 -0.08872 0.00000 -0.08425 -1.59474 D59 0.00698 -0.00059 0.01396 0.00000 0.01547 0.02245 D60 3.09420 -0.00814 -0.09478 0.00000 -0.09217 3.00203 Item Value Threshold Converged? Maximum Force 0.026977 0.000450 NO RMS Force 0.007737 0.000300 NO Maximum Displacement 0.389747 0.001800 NO RMS Displacement 0.097896 0.001200 NO Predicted change in Energy=-3.345857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856556 -3.941261 0.407482 2 1 0 -0.844489 -4.881799 -0.112122 3 1 0 -0.662522 -3.958216 1.458286 4 6 0 -0.761453 -2.704695 -0.284376 5 6 0 -0.698644 -1.532053 0.406973 6 1 0 -0.841640 -2.693581 -1.357680 7 1 0 -0.762656 -0.583717 -0.060142 8 1 0 -0.609421 -1.611353 1.458725 9 6 0 -2.827664 -1.132411 0.939673 10 1 0 -2.792758 -0.222970 1.511007 11 1 0 -2.963153 -1.027123 -0.114836 12 6 0 -2.826725 -2.375299 1.600333 13 6 0 -2.961077 -3.600975 0.950792 14 1 0 -2.660819 -2.384531 2.663845 15 1 0 -2.927686 -4.517140 1.448899 16 1 0 -3.250639 -3.630408 -0.068985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.068703 1.830929 0.000000 4 C 1.420145 2.185486 2.148948 0.000000 5 C 2.414378 3.392865 2.644397 1.362717 0.000000 6 H 2.161649 2.517880 3.092095 1.076352 2.117450 7 H 3.391252 4.299175 3.701742 2.132798 1.059072 8 H 2.568007 3.635744 2.347463 2.063228 1.058504 9 C 3.472483 4.370031 3.597496 2.870470 2.230742 10 H 4.335013 5.304242 4.300319 3.675399 2.705162 11 H 3.633562 4.398554 4.044617 2.773171 2.378075 12 C 2.785084 3.625507 2.685065 2.815311 2.581453 13 C 2.199998 2.692628 2.380867 2.677183 3.113645 14 H 3.281760 4.152276 2.814791 3.521662 3.109715 15 H 2.388675 2.628588 2.333121 3.313875 3.868461 16 H 2.460749 2.712453 3.022973 2.664467 3.338010 6 7 8 9 10 6 H 0.000000 7 H 2.478179 0.000000 8 H 3.026100 1.840237 0.000000 9 C 3.414583 2.359015 2.327961 0.000000 10 H 4.259125 2.592289 2.587914 1.074581 0.000000 11 H 2.970280 2.245392 2.890930 1.068378 1.821830 12 C 3.576549 3.198018 2.349489 1.407566 2.154450 13 C 3.262579 3.867672 3.121999 2.472192 3.428278 14 H 4.424657 3.777044 2.501670 2.137385 2.453322 15 H 3.943836 4.736705 3.717263 3.424282 4.296738 16 H 2.888192 3.933504 3.658758 2.726955 3.783736 11 12 13 14 15 11 H 0.000000 12 C 2.185863 0.000000 13 C 2.785728 1.393641 0.000000 14 H 3.107255 1.076414 2.122367 0.000000 15 H 3.824493 2.149560 1.043353 2.468873 0.000000 16 H 2.619511 2.131108 1.060498 3.060793 1.787335 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 -1.645288 -0.421287 -0.248798 2 1 0 -2.459779 -0.965629 0.192836 3 1 0 -1.392088 -0.652003 -1.261115 4 6 0 -1.161260 0.787853 0.317337 5 6 0 -0.180954 1.497384 -0.309211 6 1 0 -1.501881 1.086202 1.293810 7 1 0 0.304435 2.326608 0.136233 8 1 0 0.101246 1.159191 -1.271718 9 6 0 1.684803 0.417974 0.265274 10 1 0 2.467330 0.949367 -0.244625 11 1 0 1.449063 0.750323 1.252899 12 6 0 1.121556 -0.731347 -0.320438 13 6 0 0.169595 -1.535067 0.304093 14 1 0 1.403114 -0.976244 -1.330101 15 1 0 -0.263041 -2.367061 -0.153288 16 1 0 -0.039112 -1.403822 1.335535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6698069 3.6953821 2.3833014 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 229.1942644184 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999022 -0.014469 0.003747 -0.041604 Ang= -5.07 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) = -231.581508655 A.U. after 14 cycles NFock= 14 Conv=0.73D-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 -0.027922618 0.036410355 -0.008814165 2 1 -0.001926773 0.001686081 0.000677650 3 1 0.013295042 -0.003411364 -0.000947757 4 6 0.026040518 -0.018938635 0.003141093 5 6 -0.017275126 -0.008800784 -0.002087894 6 1 -0.001844764 -0.001818406 0.001408263 7 1 0.017334277 0.009667310 -0.003174027 8 1 0.021540819 0.011644963 0.005808121 9 6 0.015649492 -0.045024234 0.017883812 10 1 0.003484596 -0.000806443 -0.000898947 11 1 -0.016645298 -0.003475879 0.001140667 12 6 -0.046359331 0.018403639 -0.012459364 13 6 0.039044988 0.020400238 -0.013236236 14 1 0.000605172 0.002283779 -0.000695043 15 1 -0.013057893 -0.017874217 0.017491573 16 1 -0.011963100 -0.000346405 -0.005237745 ------------------------------------------------------------------- Cartesian Forces: Max 0.046359331 RMS 0.016758066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036587214 RMS 0.006076083 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01530 0.02433 0.02690 0.02964 0.03468 Eigenvalues --- 0.03663 0.03856 0.04128 0.04407 0.04817 Eigenvalues --- 0.05313 0.05498 0.06461 0.07012 0.07384 Eigenvalues --- 0.08173 0.08285 0.08948 0.09339 0.10201 Eigenvalues --- 0.10238 0.11801 0.12394 0.14297 0.15133 Eigenvalues --- 0.15884 0.31628 0.32679 0.33760 0.34944 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37353 0.44961 0.47811 0.53199 0.54326 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77592727D-02 EMin= 1.53007498D-02 Quartic linear search produced a step of 0.43549. Iteration 1 RMS(Cart)= 0.05754767 RMS(Int)= 0.00929920 Iteration 2 RMS(Cart)= 0.00772564 RMS(Int)= 0.00254913 Iteration 3 RMS(Cart)= 0.00003152 RMS(Int)= 0.00254890 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00254890 Iteration 1 RMS(Cart)= 0.00015108 RMS(Int)= 0.00019558 Iteration 2 RMS(Cart)= 0.00008228 RMS(Int)= 0.00021849 Iteration 3 RMS(Cart)= 0.00004482 RMS(Int)= 0.00024676 Iteration 4 RMS(Cart)= 0.00002441 RMS(Int)= 0.00026537 Iteration 5 RMS(Cart)= 0.00001330 RMS(Int)= 0.00027625 Iteration 6 RMS(Cart)= 0.00000724 RMS(Int)= 0.00028237 Iteration 7 RMS(Cart)= 0.00000395 RMS(Int)= 0.00028576 Iteration 8 RMS(Cart)= 0.00000215 RMS(Int)= 0.00028762 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00028864 Iteration 10 RMS(Cart)= 0.00000064 RMS(Int)= 0.00028919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00183 0.00252 -0.00646 -0.00394 2.02674 R2 2.01956 0.00154 -0.00071 0.00502 0.00431 2.02387 R3 2.68368 -0.02413 0.03579 -0.06471 -0.02830 2.65539 R4 4.15739 -0.00828 0.00000 0.00000 0.00000 4.15739 R5 4.51394 0.01028 0.11247 0.14887 0.26266 4.77660 R6 2.57516 -0.00281 0.00397 -0.00487 -0.00067 2.57449 R7 2.03401 -0.00129 0.00349 -0.00532 -0.00184 2.03217 R8 2.00136 0.00312 -0.00607 0.01886 0.01305 2.01440 R9 2.00028 0.00359 -0.00717 0.01955 0.00949 2.00978 R10 4.21549 0.00298 0.00000 0.00000 0.00000 4.21549 R11 4.24318 0.01219 0.06344 0.13528 0.19631 4.43949 R12 4.43989 0.01325 0.12769 0.17256 0.29800 4.73789 R13 2.03066 -0.00105 0.00251 -0.00420 -0.00169 2.02897 R14 2.01894 -0.00006 -0.00082 0.00106 0.00003 2.01897 R15 2.65992 -0.03659 0.02919 -0.09774 -0.06646 2.59345 R16 2.63360 -0.01035 0.02124 -0.03231 -0.01129 2.62231 R17 2.03413 -0.00061 0.00352 -0.00333 0.00019 2.03432 R18 1.97165 0.01755 -0.01470 0.06043 0.04575 2.01740 R19 2.00405 0.00831 -0.00521 0.02698 0.02177 2.02582 A1 2.04824 -0.00112 -0.01409 -0.00839 -0.02567 2.02258 A2 2.12444 -0.00294 0.00732 -0.02207 -0.01915 2.10529 A3 1.83956 -0.00350 -0.02502 -0.01742 -0.04574 1.79382 A4 1.58033 -0.00350 -0.02486 0.00091 -0.02106 1.55928 A5 2.07222 0.00171 -0.00804 0.01083 -0.00821 2.06400 A6 1.50406 0.00625 0.01151 0.05505 0.06725 1.57131 A7 1.29212 0.00249 0.02084 0.03300 0.05262 1.34475 A8 1.62051 0.00577 0.08516 0.03335 0.12060 1.74111 A9 2.07189 0.00909 0.07234 0.03356 0.10252 2.17441 A10 2.10042 -0.00244 0.00248 -0.01295 -0.01065 2.08977 A11 2.08265 -0.00115 -0.00394 -0.00847 -0.01422 2.06843 A12 2.09491 0.00313 -0.00056 0.01557 0.01212 2.10703 A13 2.14598 -0.00244 0.01533 -0.02382 -0.00720 2.13878 A14 2.03031 0.00406 -0.01911 0.04560 0.02532 2.05563 A15 1.80424 -0.00623 -0.03539 -0.00543 -0.04366 1.76058 A16 2.10648 -0.00159 0.00361 -0.01978 -0.01825 2.08823 A17 1.45778 0.00720 0.03520 0.04475 0.08271 1.54048 A18 1.42689 -0.00064 -0.00879 0.01933 0.01158 1.43848 A19 1.46374 -0.00715 -0.02983 -0.04777 -0.07807 1.38568 A20 1.57549 -0.00552 0.02193 -0.04479 -0.02476 1.55073 A21 1.82098 -0.00333 -0.03046 -0.02758 -0.05878 1.76220 A22 1.47363 -0.00216 -0.00034 0.01998 0.01648 1.49011 A23 1.52403 0.00849 0.05966 0.05805 0.12039 1.64442 A24 2.03252 -0.00020 -0.01817 0.00695 -0.01191 2.02062 A25 2.09178 -0.00074 -0.00057 -0.00581 -0.00504 2.08674 A26 2.15361 0.00057 0.01670 -0.00725 0.00341 2.15702 A27 1.44157 0.00336 0.00479 -0.01607 -0.00911 1.43246 A28 1.25058 0.00088 -0.05429 -0.02762 -0.08109 1.16949 A29 1.92715 -0.00278 0.04181 -0.02949 0.01249 1.93964 A30 1.48758 -0.00158 -0.00108 -0.00022 -0.00240 1.48518 A31 2.16248 -0.00318 0.02055 -0.02999 -0.00991 2.15257 A32 2.06169 -0.00054 -0.01007 -0.00169 -0.01337 2.04832 A33 2.05760 0.00356 -0.01102 0.02850 0.01647 2.07407 A34 1.73039 0.00149 -0.05711 0.03000 -0.03015 1.70024 A35 1.59022 0.00073 0.03181 0.02290 0.05627 1.64650 A36 2.14918 -0.00617 0.01589 -0.04978 -0.03859 2.11059 A37 2.09314 0.00132 0.00025 0.00558 0.00525 2.09839 A38 2.03024 0.00360 -0.02022 0.02538 -0.00561 2.02463 D1 -3.07261 -0.00129 0.02034 -0.03874 -0.01871 -3.09132 D2 0.17841 0.00325 0.05215 0.02144 0.07279 0.25120 D3 -0.23256 -0.01046 -0.06739 -0.11535 -0.18139 -0.41396 D4 3.01846 -0.00593 -0.03558 -0.05517 -0.08990 2.92856 D5 1.28934 -0.00015 -0.00436 -0.03409 -0.03933 1.25001 D6 -1.74282 0.00439 0.02745 0.02609 0.05216 -1.69066 D7 1.28077 -0.00175 -0.00824 -0.05106 -0.06237 1.21840 D8 -1.75140 0.00279 0.02356 0.00912 0.02913 -1.72227 D9 -3.14021 -0.00031 0.00385 0.01140 0.01575 -3.12446 D10 -1.03591 0.00135 0.00568 0.02517 0.02796 -1.00795 D11 1.09500 -0.00063 0.01696 0.00613 0.02866 1.12366 D12 -3.08389 0.00103 0.01879 0.01990 0.04088 -3.04301 D13 -0.97533 -0.00219 0.03656 -0.00421 0.02697 -0.94836 D14 1.12897 -0.00053 0.03839 0.00956 0.03919 1.16816 D15 -2.98870 0.00346 0.04419 0.00203 0.04534 -2.94337 D16 0.12207 0.00468 0.03511 0.07619 0.11155 0.23362 D17 -1.40191 0.00755 0.06905 0.04705 0.11541 -1.28650 D18 0.04270 -0.00139 0.01209 -0.06010 -0.04991 -0.00722 D19 -3.12972 -0.00016 0.00301 0.01405 0.01631 -3.11342 D20 1.62949 0.00271 0.03695 -0.01508 0.02016 1.64965 D21 1.36641 -0.00187 -0.01477 0.02687 0.00987 1.37628 D22 -1.74305 -0.00324 -0.00517 -0.05152 -0.05829 -1.80134 D23 -0.40969 0.00101 0.00591 0.00522 0.00920 -0.40050 D24 -1.23563 -0.00064 0.03587 -0.02975 0.00451 -1.23112 D25 1.87589 0.00054 0.02708 0.04250 0.06891 1.94480 D26 0.52540 -0.00811 -0.00833 -0.02899 -0.04023 0.48517 D27 3.11436 0.00190 -0.00415 0.02242 0.01847 3.13283 D28 -1.14568 0.00113 -0.02449 0.03389 0.00914 -1.13654 D29 1.01727 0.00070 -0.01880 0.01547 0.00003 1.01730 D30 -1.03263 0.00080 0.02053 0.00722 0.02612 -1.00651 D31 0.99052 0.00004 0.00018 0.01869 0.01678 1.00731 D32 -3.12971 -0.00039 0.00587 0.00027 0.00767 -3.12204 D33 1.10329 -0.00246 0.01757 -0.02853 -0.01161 1.09168 D34 3.12644 -0.00322 -0.00277 -0.01706 -0.02094 3.10549 D35 -0.99380 -0.00365 0.00291 -0.03548 -0.03006 -1.02385 D36 0.98512 -0.00181 -0.01269 -0.00811 -0.02107 0.96406 D37 -0.97696 -0.00013 0.01864 0.00193 0.02204 -0.95491 D38 1.12157 -0.00289 0.02361 -0.03210 -0.00964 1.11194 D39 -3.10170 0.00004 0.01499 -0.00469 0.00852 -3.09317 D40 -0.40633 0.00039 0.00584 0.00131 0.00882 -0.39750 D41 1.39588 -0.00439 -0.02960 -0.01963 -0.04882 1.34706 D42 -1.85633 -0.00834 -0.06204 -0.08378 -0.14687 -2.00320 D43 0.40465 0.00034 -0.00974 0.00255 -0.00387 0.40078 D44 -1.38792 0.00259 -0.02448 0.04983 0.02708 -1.36084 D45 1.69523 -0.00077 -0.04129 -0.01487 -0.05378 1.64145 D46 -1.42804 -0.00066 -0.00819 0.00134 -0.00617 -1.43421 D47 3.06257 0.00158 -0.02293 0.04862 0.02478 3.08735 D48 -0.13746 -0.00177 -0.03974 -0.01609 -0.05609 -0.19355 D49 1.82774 0.00338 0.02565 0.06681 0.09579 1.92353 D50 0.03517 0.00563 0.01091 0.11409 0.12673 0.16191 D51 3.11833 0.00227 -0.00590 0.04938 0.04587 -3.11899 D52 0.07288 -0.00378 -0.01806 -0.00966 -0.02841 0.04448 D53 1.69007 0.00326 0.02537 0.08411 0.10665 1.79672 D54 -1.61353 -0.00583 -0.02150 -0.05581 -0.07765 -1.69118 D55 1.48854 -0.00529 -0.05346 -0.07027 -0.12288 1.36566 D56 3.10573 0.00175 -0.01003 0.02350 0.01218 3.11791 D57 -0.19788 -0.00734 -0.05691 -0.11642 -0.17212 -0.37000 D58 -1.59474 -0.00181 -0.03669 -0.00477 -0.03995 -1.63469 D59 0.02245 0.00523 0.00674 0.08900 0.09511 0.11756 D60 3.00203 -0.00386 -0.04014 -0.05093 -0.08919 2.91284 Item Value Threshold Converged? Maximum Force 0.036884 0.000450 NO RMS Force 0.006024 0.000300 NO Maximum Displacement 0.225010 0.001800 NO RMS Displacement 0.063426 0.001200 NO Predicted change in Energy=-1.866717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891989 -3.870300 0.393635 2 1 0 -0.891014 -4.804715 -0.132801 3 1 0 -0.614671 -3.915597 1.427101 4 6 0 -0.698370 -2.660689 -0.294737 5 6 0 -0.644206 -1.489521 0.399140 6 1 0 -0.783842 -2.660731 -1.366713 7 1 0 -0.676791 -0.537509 -0.079310 8 1 0 -0.533335 -1.543899 1.455475 9 6 0 -2.792570 -1.218081 0.934919 10 1 0 -2.750254 -0.299887 1.489836 11 1 0 -2.952818 -1.118370 -0.116671 12 6 0 -2.880704 -2.411661 1.606539 13 6 0 -3.002686 -3.638160 0.969017 14 1 0 -2.720630 -2.393417 2.670930 15 1 0 -3.046756 -4.545800 1.529321 16 1 0 -3.367267 -3.689195 -0.037808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072505 0.000000 3 H 1.070985 1.816643 0.000000 4 C 1.405169 2.158745 2.132258 0.000000 5 C 2.393644 3.366658 2.635036 1.362363 0.000000 6 H 2.138592 2.476023 3.067361 1.075379 2.123551 7 H 3.373052 4.272914 3.699271 2.134190 1.065976 8 H 2.582301 3.644651 2.373262 2.082714 1.063528 9 C 3.307485 4.197604 3.501725 2.824684 2.230741 10 H 4.171649 5.136458 4.199763 3.601154 2.653354 11 H 3.475708 4.223794 3.959122 2.737333 2.394474 12 C 2.748408 3.565231 2.725606 2.905072 2.703715 13 C 2.199999 2.652171 2.447331 2.803996 3.240962 14 H 3.272794 4.125864 2.880834 3.599465 3.207740 15 H 2.527668 2.734394 2.514487 3.520759 4.048506 16 H 2.519116 2.717579 3.126340 2.871733 3.527684 6 7 8 9 10 6 H 0.000000 7 H 2.485345 0.000000 8 H 3.045458 1.840914 0.000000 9 C 3.378422 2.443022 2.341213 0.000000 10 H 4.195264 2.611117 2.542337 1.073687 0.000000 11 H 2.940398 2.349276 2.916611 1.068394 1.814336 12 C 3.646792 3.348397 2.507184 1.372397 2.119015 13 C 3.366641 4.015322 3.274181 2.429422 3.388073 14 H 4.486108 3.896857 2.642588 2.097695 2.403899 15 H 4.130530 4.926543 3.915885 3.389932 4.256437 16 H 3.081852 4.144093 3.855304 2.717146 3.768529 11 12 13 14 15 11 H 0.000000 12 C 2.155750 0.000000 13 C 2.744184 1.387664 0.000000 14 H 3.074147 1.076515 2.127309 0.000000 15 H 3.803340 2.141982 1.067565 2.458126 0.000000 16 H 2.605212 2.138391 1.072018 3.071554 1.814495 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 -1.269530 -1.008552 -0.243842 2 1 0 -1.770398 -1.852899 0.187988 3 1 0 -1.029617 -1.089195 -1.284489 4 6 0 -1.428110 0.275335 0.304783 5 6 0 -0.830896 1.344048 -0.292896 6 1 0 -1.859608 0.364686 1.285734 7 1 0 -0.770518 2.301350 0.172111 8 1 0 -0.442816 1.210355 -1.274024 9 6 0 1.299658 1.008359 0.276544 10 1 0 1.773125 1.845061 -0.201537 11 1 0 0.967572 1.172736 1.278624 12 6 0 1.366059 -0.231786 -0.307498 13 6 0 0.837326 -1.376660 0.271568 14 1 0 1.736223 -0.284039 -1.317019 15 1 0 0.891811 -2.319058 -0.227042 16 1 0 0.657189 -1.413455 1.327702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871307 3.7060760 2.3569755 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 228.7272359394 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977182 -0.010596 0.003278 -0.212112 Ang= -24.53 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=4724479. 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) = -231.603042046 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020951216 0.012537837 0.001490619 2 1 -0.001249216 -0.000754943 -0.000119270 3 1 0.005921265 -0.002968714 -0.000709083 4 6 0.006981233 -0.010117925 0.003361763 5 6 -0.018041554 -0.003740454 -0.000640531 6 1 -0.000954772 0.001335603 0.000565009 7 1 0.013808172 0.004748178 -0.000783908 8 1 0.016490440 0.008145114 0.002479146 9 6 0.007631761 -0.010995464 0.005449124 10 1 0.002700401 0.000845787 -0.000998534 11 1 -0.012995117 -0.002837014 0.000577505 12 6 -0.025412628 0.010149678 -0.002616367 13 6 0.036072844 -0.003076597 -0.013030479 14 1 -0.000091970 -0.001369645 -0.000392675 15 1 -0.006068764 -0.002359900 0.003803723 16 1 -0.003840878 0.000458459 0.001563958 ------------------------------------------------------------------- Cartesian Forces: Max 0.036072844 RMS 0.009591720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011937567 RMS 0.002667994 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.15D-02 DEPred=-1.87D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 8.4853D-01 2.1961D+00 Trust test= 1.15D+00 RLast= 7.32D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01451 0.02187 0.02562 0.02724 0.03213 Eigenvalues --- 0.03552 0.03850 0.04119 0.04518 0.04861 Eigenvalues --- 0.05339 0.05541 0.06513 0.07077 0.07521 Eigenvalues --- 0.07802 0.08057 0.08436 0.09655 0.10367 Eigenvalues --- 0.10685 0.12389 0.12528 0.14165 0.15124 Eigenvalues --- 0.15947 0.31873 0.32774 0.33674 0.34206 Eigenvalues --- 0.37219 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37488 0.45958 0.47628 0.52047 0.55201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.10538111D-03 EMin= 1.45076274D-02 Quartic linear search produced a step of 0.59679. Iteration 1 RMS(Cart)= 0.03707745 RMS(Int)= 0.00808592 Iteration 2 RMS(Cart)= 0.00609359 RMS(Int)= 0.00216081 Iteration 3 RMS(Cart)= 0.00001957 RMS(Int)= 0.00216075 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00216075 Iteration 1 RMS(Cart)= 0.00010866 RMS(Int)= 0.00009955 Iteration 2 RMS(Cart)= 0.00004642 RMS(Int)= 0.00011094 Iteration 3 RMS(Cart)= 0.00002152 RMS(Int)= 0.00012312 Iteration 4 RMS(Cart)= 0.00001066 RMS(Int)= 0.00013039 Iteration 5 RMS(Cart)= 0.00000550 RMS(Int)= 0.00013439 Iteration 6 RMS(Cart)= 0.00000290 RMS(Int)= 0.00013654 Iteration 7 RMS(Cart)= 0.00000155 RMS(Int)= 0.00013769 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 0.00072 -0.00235 0.00528 0.00293 2.02967 R2 2.02387 0.00097 0.00257 0.00203 0.00461 2.02848 R3 2.65539 -0.00755 -0.01689 -0.00116 -0.01783 2.63756 R4 4.15739 -0.01194 0.00000 0.00000 0.00000 4.15739 R5 4.77660 -0.00178 0.15675 0.00645 0.16431 4.94091 R6 2.57449 0.00150 -0.00040 0.00608 0.00617 2.58066 R7 2.03217 -0.00049 -0.00110 -0.00035 -0.00144 2.03073 R8 2.01440 0.00175 0.00779 0.00128 0.00958 2.02398 R9 2.00978 0.00254 0.00567 0.00081 0.00663 2.01641 R10 4.21549 0.00095 0.00000 0.00000 0.00000 4.21549 R11 4.43949 0.00754 0.11716 0.13663 0.25490 4.69439 R12 4.73789 0.00722 0.17784 0.10645 0.28184 5.01973 R13 2.02897 0.00031 -0.00101 0.00264 0.00164 2.03061 R14 2.01897 -0.00049 0.00002 0.00118 0.00054 2.01951 R15 2.59345 -0.00925 -0.03966 0.01028 -0.02786 2.56559 R16 2.62231 0.00297 -0.00674 0.01856 0.01134 2.63365 R17 2.03432 -0.00043 0.00011 -0.00095 -0.00084 2.03348 R18 2.01740 0.00489 0.02731 -0.01080 0.01676 2.03417 R19 2.02582 -0.00018 0.01299 -0.01140 0.00159 2.02741 A1 2.02258 -0.00125 -0.01532 -0.01084 -0.02741 1.99517 A2 2.10529 0.00001 -0.01143 0.00132 -0.01082 2.09447 A3 1.79382 -0.00163 -0.02730 -0.00489 -0.03253 1.76129 A4 1.55928 -0.00113 -0.01257 0.00353 -0.00699 1.55229 A5 2.06400 0.00008 -0.00490 0.01611 0.00398 2.06798 A6 1.57131 0.00375 0.04014 0.02118 0.06009 1.63140 A7 1.34475 0.00167 0.03141 0.01261 0.04481 1.38956 A8 1.74111 0.00059 0.07197 -0.02831 0.04385 1.78495 A9 2.17441 0.00165 0.06118 -0.03186 0.02551 2.19992 A10 2.08977 0.00209 -0.00636 0.02768 0.01939 2.10916 A11 2.06843 0.00003 -0.00849 0.00388 -0.00564 2.06280 A12 2.10703 -0.00233 0.00723 -0.03277 -0.02657 2.08046 A13 2.13878 -0.00064 -0.00430 -0.00220 -0.00797 2.13081 A14 2.05563 0.00153 0.01511 0.01586 0.02986 2.08549 A15 1.76058 -0.00261 -0.02606 0.01295 -0.01431 1.74626 A16 2.08823 -0.00099 -0.01089 -0.01686 -0.03523 2.05301 A17 1.54048 0.00277 0.04936 0.03889 0.09009 1.63057 A18 1.43848 0.00261 0.00691 0.03608 0.04515 1.48363 A19 1.38568 -0.00291 -0.04659 -0.03177 -0.07746 1.30821 A20 1.55073 -0.00500 -0.01478 -0.05054 -0.06600 1.48474 A21 1.76220 -0.00068 -0.03508 -0.01122 -0.04832 1.71388 A22 1.49011 0.00049 0.00984 0.03256 0.04264 1.53275 A23 1.64442 0.00127 0.07185 -0.00086 0.07350 1.71792 A24 2.02062 -0.00026 -0.00711 -0.00280 -0.01009 2.01053 A25 2.08674 0.00148 -0.00301 0.02112 0.01952 2.10626 A26 2.15702 -0.00151 0.00203 -0.02337 -0.02832 2.12869 A27 1.43246 0.00000 -0.00544 -0.02678 -0.03283 1.39964 A28 1.16949 0.00083 -0.04840 -0.00884 -0.05821 1.11128 A29 1.93964 -0.00287 0.00745 -0.02619 -0.01928 1.92035 A30 1.48518 0.00056 -0.00143 0.00782 0.00711 1.49229 A31 2.15257 -0.00129 -0.00591 0.00617 -0.00328 2.14929 A32 2.04832 0.00141 -0.00798 0.01308 0.00392 2.05223 A33 2.07407 -0.00038 0.00983 -0.02422 -0.01500 2.05907 A34 1.70024 0.00319 -0.01799 0.03638 0.01699 1.71723 A35 1.64650 -0.00028 0.03358 0.00369 0.03781 1.68431 A36 2.11059 -0.00308 -0.02303 0.00102 -0.02888 2.08171 A37 2.09839 -0.00116 0.00314 -0.01565 -0.01619 2.08220 A38 2.02463 0.00202 -0.00335 -0.00138 -0.01428 2.01035 D1 -3.09132 -0.00075 -0.01117 -0.03221 -0.04429 -3.13561 D2 0.25120 0.00071 0.04344 -0.02164 0.02083 0.27203 D3 -0.41396 -0.00383 -0.10825 -0.01922 -0.12662 -0.54057 D4 2.92856 -0.00237 -0.05365 -0.00864 -0.06150 2.86707 D5 1.25001 0.00085 -0.02347 -0.00686 -0.03011 1.21990 D6 -1.69066 0.00231 0.03113 0.00372 0.03502 -1.65565 D7 1.21840 -0.00057 -0.03722 -0.00909 -0.04640 1.17200 D8 -1.72227 0.00089 0.01738 0.00148 0.01872 -1.70355 D9 -3.12446 0.00112 0.00940 0.02692 0.03744 -3.08703 D10 -1.00795 0.00041 0.01669 0.01775 0.03240 -0.97555 D11 1.12366 0.00165 0.01710 0.03328 0.05521 1.17887 D12 -3.04301 0.00094 0.02439 0.02411 0.05017 -2.99284 D13 -0.94836 0.00077 0.01610 0.01539 0.03029 -0.91807 D14 1.16816 0.00006 0.02339 0.00622 0.02525 1.19341 D15 -2.94337 -0.00051 0.02706 -0.06625 -0.03999 -2.98335 D16 0.23362 0.00286 0.06657 0.03940 0.10710 0.34072 D17 -1.28650 0.00097 0.06888 -0.01115 0.05773 -1.22876 D18 -0.00722 -0.00171 -0.02979 -0.07257 -0.10324 -0.11045 D19 -3.11342 0.00166 0.00973 0.03307 0.04385 -3.06956 D20 1.64965 -0.00023 0.01203 -0.01747 -0.00552 1.64414 D21 1.37628 -0.00098 0.00589 0.04761 0.05164 1.42792 D22 -1.80134 -0.00436 -0.03478 -0.05928 -0.09158 -1.89292 D23 -0.40050 0.00041 0.00549 0.00731 0.01121 -0.38929 D24 -1.23112 -0.00011 0.00269 -0.02756 -0.02736 -1.25848 D25 1.94480 0.00315 0.04113 0.07463 0.11273 2.05753 D26 0.48517 -0.00181 -0.02401 0.00470 -0.02037 0.46480 D27 3.13283 0.00111 0.01102 -0.00300 0.00721 3.14004 D28 -1.13654 0.00093 0.00546 -0.00015 0.00306 -1.13348 D29 1.01730 -0.00063 0.00002 -0.02242 -0.02146 0.99584 D30 -1.00651 0.00081 0.01559 0.00402 0.01779 -0.98872 D31 1.00731 0.00063 0.01002 0.00687 0.01365 1.02095 D32 -3.12204 -0.00094 0.00458 -0.01540 -0.01088 -3.13292 D33 1.09168 -0.00097 -0.00693 -0.02384 -0.03036 1.06132 D34 3.10549 -0.00115 -0.01250 -0.02099 -0.03450 3.07099 D35 -1.02385 -0.00271 -0.01794 -0.04326 -0.05902 -1.08288 D36 0.96406 -0.00059 -0.01257 -0.01865 -0.03252 0.93154 D37 -0.95491 -0.00050 0.01316 -0.01908 -0.00410 -0.95901 D38 1.11194 -0.00097 -0.00575 -0.00695 -0.01208 1.09986 D39 -3.09317 -0.00150 0.00509 -0.03303 -0.02761 -3.12078 D40 -0.39750 0.00015 0.00527 0.00877 0.01593 -0.38158 D41 1.34706 -0.00037 -0.02913 0.01180 -0.01759 1.32947 D42 -2.00320 -0.00179 -0.08765 -0.01309 -0.09891 -2.10210 D43 0.40078 0.00059 -0.00231 0.00544 0.00462 0.40540 D44 -1.36084 0.00325 0.01616 0.04487 0.06181 -1.29903 D45 1.64145 0.00100 -0.03210 0.00120 -0.03057 1.61087 D46 -1.43421 0.00027 -0.00368 0.01426 0.01041 -1.42380 D47 3.08735 0.00294 0.01479 0.05369 0.06760 -3.12823 D48 -0.19355 0.00069 -0.03347 0.01002 -0.02478 -0.21833 D49 1.92353 0.00195 0.05717 0.04299 0.09984 2.02337 D50 0.16191 0.00462 0.07563 0.08243 0.15703 0.31894 D51 -3.11899 0.00237 0.02738 0.03875 0.06465 -3.05434 D52 0.04448 -0.00130 -0.01695 0.00305 -0.01361 0.03087 D53 1.79672 0.00447 0.06365 0.03437 0.09664 1.89337 D54 -1.69118 -0.00265 -0.04634 -0.02000 -0.06448 -1.75567 D55 1.36566 -0.00225 -0.07333 -0.02150 -0.09581 1.26985 D56 3.11791 0.00352 0.00727 0.00983 0.01444 3.13235 D57 -0.37000 -0.00361 -0.10272 -0.04454 -0.14668 -0.51668 D58 -1.63469 -0.00011 -0.02384 0.01993 -0.00452 -1.63920 D59 0.11756 0.00567 0.05676 0.05126 0.10574 0.22330 D60 2.91284 -0.00146 -0.05323 -0.00311 -0.05539 2.85745 Item Value Threshold Converged? Maximum Force 0.009271 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.150669 0.001800 NO RMS Displacement 0.041393 0.001200 NO Predicted change in Energy=-6.866775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895901 -3.848381 0.388439 2 1 0 -0.917375 -4.772359 -0.158736 3 1 0 -0.555485 -3.942788 1.402068 4 6 0 -0.666552 -2.645630 -0.281535 5 6 0 -0.628769 -1.461716 0.398066 6 1 0 -0.767995 -2.633081 -1.351278 7 1 0 -0.597061 -0.517175 -0.105893 8 1 0 -0.461851 -1.466115 1.451960 9 6 0 -2.783394 -1.253034 0.936821 10 1 0 -2.719111 -0.320731 1.467238 11 1 0 -2.994257 -1.168724 -0.107449 12 6 0 -2.934838 -2.423146 1.608477 13 6 0 -3.008290 -3.661901 0.974127 14 1 0 -2.781984 -2.409708 2.673553 15 1 0 -3.120182 -4.552044 1.568967 16 1 0 -3.414859 -3.721000 -0.016952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074057 0.000000 3 H 1.073424 1.804235 0.000000 4 C 1.395734 2.144986 2.128256 0.000000 5 C 2.401586 3.369521 2.677518 1.365627 0.000000 6 H 2.126012 2.453768 3.056371 1.074615 2.109902 7 H 3.380918 4.267550 3.743061 2.136821 1.071046 8 H 2.644743 3.705819 2.478944 2.106695 1.067039 9 C 3.255638 4.131334 3.523465 2.811536 2.230742 10 H 4.114877 5.070210 4.219576 3.560388 2.610460 11 H 3.439413 4.159598 3.990198 2.762204 2.436580 12 C 2.770749 3.565389 2.830766 2.960873 2.776220 13 C 2.199998 2.624580 2.505650 2.844860 3.291622 14 H 3.293757 4.132886 2.987358 3.641876 3.273051 15 H 2.614616 2.808177 2.641348 3.616500 4.138632 16 H 2.554549 2.713464 3.199817 2.963042 3.610942 6 7 8 9 10 6 H 0.000000 7 H 2.461151 0.000000 8 H 3.051831 1.829119 0.000000 9 C 3.346902 2.531560 2.387537 0.000000 10 H 4.134954 2.648854 2.531276 1.074553 0.000000 11 H 2.940696 2.484164 2.988859 1.068677 1.809540 12 C 3.674157 3.469438 2.656327 1.357653 2.118168 13 C 3.388937 4.107283 3.396197 2.419630 3.389719 14 H 4.506141 4.010099 2.786696 2.086657 2.413084 15 H 4.212248 5.044945 4.074724 3.375871 4.251496 16 H 3.157512 4.267598 3.995305 2.720163 3.774747 11 12 13 14 15 11 H 0.000000 12 C 2.126384 0.000000 13 C 2.717707 1.393667 0.000000 14 H 3.052716 1.076072 2.123029 0.000000 15 H 3.777973 2.137316 1.076434 2.433946 0.000000 16 H 2.588283 2.134681 1.072860 3.059221 1.814555 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 -1.029175 -1.229450 -0.238130 2 1 0 -1.325733 -2.156186 0.216634 3 1 0 -0.855236 -1.291754 -1.295534 4 6 0 -1.473413 -0.017659 0.293181 5 6 0 -1.112615 1.170397 -0.275400 6 1 0 -1.888996 -0.019821 1.284182 7 1 0 -1.320533 2.111291 0.192178 8 1 0 -0.761582 1.185389 -1.282933 9 6 0 1.049041 1.223933 0.272860 10 1 0 1.300557 2.162002 -0.186955 11 1 0 0.746107 1.285474 1.295852 12 6 0 1.427594 0.050423 -0.295290 13 6 0 1.116164 -1.194638 0.247980 14 1 0 1.797373 0.082246 -1.305331 15 1 0 1.440870 -2.086555 -0.259721 16 1 0 1.001595 -1.290127 1.310422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920679 3.6373826 2.3208093 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 227.8653180906 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994593 -0.005133 -0.001751 -0.103705 Ang= -11.92 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=4724423. 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) = -231.611148961 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018847926 -0.002234461 0.008333514 2 1 -0.000442518 0.000113210 -0.000648893 3 1 0.000362311 -0.000686365 -0.000041410 4 6 -0.002771898 0.001340014 0.000538823 5 6 -0.011145143 -0.002334881 0.001606058 6 1 -0.000240289 0.000666634 -0.000688466 7 1 0.007575712 0.000733475 -0.000298872 8 1 0.010251988 0.003511172 0.000820984 9 6 0.003101073 0.006180351 -0.004794238 10 1 0.000495406 -0.000482641 -0.000003537 11 1 -0.007250599 -0.000962081 -0.000739732 12 6 -0.007177939 -0.002978722 0.004764222 13 6 0.026077759 -0.002721799 -0.007413608 14 1 -0.000444207 -0.001022490 0.000465368 15 1 -0.000195088 0.001158304 -0.001431585 16 1 0.000651356 -0.000279720 -0.000468629 ------------------------------------------------------------------- Cartesian Forces: Max 0.026077759 RMS 0.005962517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014027990 RMS 0.002070467 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.11D-03 DEPred=-6.87D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 1.4270D+00 1.9981D+00 Trust test= 1.18D+00 RLast= 6.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01378 0.01746 0.02357 0.02734 0.03278 Eigenvalues --- 0.03507 0.03854 0.04246 0.04605 0.04932 Eigenvalues --- 0.05514 0.05679 0.06458 0.07090 0.07497 Eigenvalues --- 0.07641 0.07872 0.08212 0.09573 0.10593 Eigenvalues --- 0.10810 0.12439 0.12727 0.13988 0.14847 Eigenvalues --- 0.15663 0.31952 0.32764 0.33493 0.34003 Eigenvalues --- 0.37217 0.37228 0.37230 0.37230 0.37253 Eigenvalues --- 0.37504 0.46353 0.48006 0.53061 0.56016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.14893503D-03 EMin= 1.37771138D-02 Quartic linear search produced a step of 0.37426. Iteration 1 RMS(Cart)= 0.02069761 RMS(Int)= 0.00112478 Iteration 2 RMS(Cart)= 0.00047965 RMS(Int)= 0.00096722 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00096722 Iteration 1 RMS(Cart)= 0.00006635 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00002712 RMS(Int)= 0.00006409 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00007078 Iteration 4 RMS(Cart)= 0.00000579 RMS(Int)= 0.00007464 Iteration 5 RMS(Cart)= 0.00000293 RMS(Int)= 0.00007669 Iteration 6 RMS(Cart)= 0.00000152 RMS(Int)= 0.00007778 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00007835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02967 0.00024 0.00110 -0.00007 0.00103 2.03070 R2 2.02848 0.00014 0.00172 -0.00013 0.00159 2.03007 R3 2.63756 0.00160 -0.00667 0.00425 -0.00243 2.63513 R4 4.15739 -0.01403 0.00000 0.00000 0.00001 4.15740 R5 4.94091 -0.00744 0.06149 -0.03463 0.02701 4.96792 R6 2.58066 -0.00011 0.00231 -0.00125 0.00119 2.58185 R7 2.03073 0.00072 -0.00054 0.00269 0.00215 2.03288 R8 2.02398 0.00074 0.00359 0.00003 0.00359 2.02757 R9 2.01641 0.00231 0.00248 0.00282 0.00617 2.02258 R10 4.21549 -0.00131 0.00000 0.00000 -0.00001 4.21548 R11 4.69439 0.00319 0.09540 0.08209 0.17884 4.87323 R12 5.01973 0.00322 0.10548 0.05874 0.16411 5.18384 R13 2.03061 -0.00039 0.00061 -0.00192 -0.00131 2.02930 R14 2.01951 0.00044 0.00020 0.00488 0.00486 2.02436 R15 2.56559 0.00515 -0.01043 0.01856 0.00839 2.57399 R16 2.63365 0.00299 0.00425 0.00358 0.00770 2.64135 R17 2.03348 0.00038 -0.00031 0.00152 0.00121 2.03469 R18 2.03417 0.00231 0.00627 -0.00192 0.00446 2.03862 R19 2.02741 0.00020 0.00060 0.00214 0.00273 2.03014 A1 1.99517 -0.00001 -0.01026 0.00554 -0.00471 1.99046 A2 2.09447 0.00002 -0.00405 -0.00468 -0.00876 2.08571 A3 1.76129 -0.00057 -0.01217 0.00394 -0.00834 1.75295 A4 1.55229 -0.00045 -0.00262 0.00184 -0.00074 1.55154 A5 2.06798 -0.00006 0.00149 0.01227 0.01283 2.08081 A6 1.63140 0.00104 0.02249 0.00130 0.02341 1.65481 A7 1.38956 -0.00009 0.01677 0.00072 0.01801 1.40757 A8 1.78495 -0.00031 0.01641 -0.02813 -0.01189 1.77306 A9 2.19992 0.00060 0.00955 -0.02323 -0.01448 2.18544 A10 2.10916 0.00173 0.00726 0.00869 0.01561 2.12477 A11 2.06280 -0.00019 -0.00211 0.00049 -0.00186 2.06094 A12 2.08046 -0.00137 -0.00995 -0.00539 -0.01537 2.06509 A13 2.13081 -0.00026 -0.00298 -0.00891 -0.01407 2.11675 A14 2.08549 0.00042 0.01118 0.00573 0.01530 2.10079 A15 1.74626 -0.00132 -0.00536 0.00360 -0.00230 1.74396 A16 2.05301 -0.00056 -0.01318 -0.00736 -0.02630 2.02670 A17 1.63057 0.00061 0.03372 0.02246 0.05719 1.68775 A18 1.48363 0.00302 0.01690 0.03377 0.05124 1.53487 A19 1.30821 -0.00061 -0.02899 -0.01359 -0.04262 1.26559 A20 1.48474 -0.00297 -0.02470 -0.03418 -0.05810 1.42664 A21 1.71388 0.00095 -0.01808 0.00486 -0.01416 1.69972 A22 1.53275 0.00151 0.01596 0.02450 0.04115 1.57390 A23 1.71792 -0.00197 0.02751 -0.01071 0.01743 1.73535 A24 2.01053 0.00000 -0.00377 0.00112 -0.00283 2.00770 A25 2.10626 0.00045 0.00731 -0.00373 0.00391 2.11018 A26 2.12869 -0.00057 -0.01060 -0.00242 -0.01546 2.11324 A27 1.39964 -0.00141 -0.01229 -0.01838 -0.03146 1.36818 A28 1.11128 0.00086 -0.02178 0.00487 -0.01736 1.09392 A29 1.92035 -0.00188 -0.00722 -0.01460 -0.02254 1.89782 A30 1.49229 0.00108 0.00266 0.00657 0.00997 1.50227 A31 2.14929 -0.00101 -0.00123 -0.00940 -0.01198 2.13731 A32 2.05223 0.00159 0.00147 0.00974 0.01073 2.06297 A33 2.05907 -0.00066 -0.00561 -0.00158 -0.00749 2.05158 A34 1.71723 0.00261 0.00636 0.01667 0.02309 1.74032 A35 1.68431 -0.00130 0.01415 -0.01273 0.00142 1.68573 A36 2.08171 -0.00209 -0.01081 0.00361 -0.00918 2.07253 A37 2.08220 -0.00050 -0.00606 0.00561 -0.00171 2.08050 A38 2.01035 0.00075 -0.00534 -0.00185 -0.00924 2.00111 D1 -3.13561 0.00043 -0.01658 -0.00366 -0.02024 3.12734 D2 0.27203 -0.00009 0.00780 -0.01883 -0.01097 0.26106 D3 -0.54057 0.00032 -0.04739 0.02435 -0.02291 -0.56348 D4 2.86707 -0.00020 -0.02302 0.00918 -0.01363 2.85343 D5 1.21990 0.00134 -0.01127 0.01317 0.00192 1.22182 D6 -1.65565 0.00083 0.01311 -0.00201 0.01119 -1.64445 D7 1.17200 0.00054 -0.01737 0.02017 0.00304 1.17504 D8 -1.70355 0.00002 0.00701 0.00500 0.01231 -1.69124 D9 -3.08703 0.00097 0.01401 0.00414 0.01846 -3.06856 D10 -0.97555 0.00071 0.01212 0.01057 0.02236 -0.95318 D11 1.17887 0.00082 0.02066 -0.00252 0.01905 1.19791 D12 -2.99284 0.00056 0.01878 0.00391 0.02295 -2.96989 D13 -0.91807 0.00065 0.01134 -0.01015 0.00139 -0.91667 D14 1.19341 0.00039 0.00945 -0.00372 0.00529 1.19870 D15 -2.98335 -0.00141 -0.01497 -0.05092 -0.06606 -3.04941 D16 0.34072 0.00121 0.04008 0.01847 0.05912 0.39984 D17 -1.22876 -0.00163 0.02161 -0.02382 -0.00245 -1.23121 D18 -0.11045 -0.00070 -0.03864 -0.03469 -0.07331 -0.18377 D19 -3.06956 0.00192 0.01641 0.03471 0.05186 -3.01770 D20 1.64414 -0.00092 -0.00206 -0.00759 -0.00971 1.63443 D21 1.42792 -0.00121 0.01933 0.02309 0.04113 1.46905 D22 -1.89292 -0.00369 -0.03427 -0.04376 -0.07490 -1.96782 D23 -0.38929 0.00003 0.00419 0.00587 0.00960 -0.37969 D24 -1.25848 0.00097 -0.01024 -0.01932 -0.03090 -1.28938 D25 2.05753 0.00346 0.04219 0.04725 0.08707 2.14461 D26 0.46480 0.00115 -0.00762 0.00367 -0.00365 0.46115 D27 3.14004 0.00041 0.00270 -0.00810 -0.00575 3.13429 D28 -1.13348 0.00065 0.00115 -0.00338 -0.00336 -1.13683 D29 0.99584 0.00020 -0.00803 -0.00264 -0.01055 0.98529 D30 -0.98872 0.00005 0.00666 -0.01097 -0.00547 -0.99419 D31 1.02095 0.00028 0.00511 -0.00624 -0.00308 1.01788 D32 -3.13292 -0.00016 -0.00407 -0.00551 -0.01027 3.13999 D33 1.06132 -0.00049 -0.01136 -0.01912 -0.02982 1.03150 D34 3.07099 -0.00025 -0.01291 -0.01440 -0.02743 3.04356 D35 -1.08288 -0.00070 -0.02209 -0.01367 -0.03463 -1.11750 D36 0.93154 -0.00052 -0.01217 -0.02004 -0.03282 0.89872 D37 -0.95901 0.00027 -0.00153 -0.00089 -0.00194 -0.96095 D38 1.09986 -0.00004 -0.00452 -0.00538 -0.00904 1.09083 D39 -3.12078 -0.00055 -0.01033 -0.00618 -0.01576 -3.13654 D40 -0.38158 -0.00003 0.00596 0.00781 0.01439 -0.36719 D41 1.32947 0.00174 -0.00658 0.02473 0.01798 1.34745 D42 -2.10210 0.00139 -0.03702 0.00526 -0.03024 -2.13235 D43 0.40540 0.00031 0.00173 -0.00108 0.00019 0.40559 D44 -1.29903 0.00176 0.02313 0.01061 0.03377 -1.26526 D45 1.61087 0.00125 -0.01144 0.00430 -0.00755 1.60332 D46 -1.42380 0.00031 0.00390 0.00122 0.00458 -1.41922 D47 -3.12823 0.00176 0.02530 0.01291 0.03816 -3.09007 D48 -0.21833 0.00125 -0.00927 0.00660 -0.00316 -0.22149 D49 2.02337 0.00076 0.03736 0.02094 0.05697 2.08034 D50 0.31894 0.00221 0.05877 0.03263 0.09055 0.40949 D51 -3.05434 0.00170 0.02419 0.02631 0.04923 -3.00511 D52 0.03087 0.00003 -0.00509 0.01348 0.00862 0.03948 D53 1.89337 0.00390 0.03617 0.00142 0.03747 1.93084 D54 -1.75567 0.00012 -0.02413 0.01685 -0.00666 -1.76233 D55 1.26985 -0.00016 -0.03586 0.00960 -0.02642 1.24343 D56 3.13235 0.00371 0.00541 -0.00247 0.00243 3.13478 D57 -0.51668 -0.00007 -0.05490 0.01296 -0.04170 -0.55838 D58 -1.63920 0.00008 -0.00169 0.01453 0.01237 -1.62684 D59 0.22330 0.00394 0.03957 0.00247 0.04122 0.26452 D60 2.85745 0.00017 -0.02073 0.01790 -0.00291 2.85454 Item Value Threshold Converged? Maximum Force 0.005173 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.097128 0.001800 NO RMS Displacement 0.020765 0.001200 NO Predicted change in Energy=-1.765355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887581 -3.852725 0.394446 2 1 0 -0.920548 -4.767399 -0.168627 3 1 0 -0.530205 -3.970768 1.400626 4 6 0 -0.668550 -2.645692 -0.268571 5 6 0 -0.634289 -1.454497 0.399665 6 1 0 -0.781405 -2.627734 -1.338238 7 1 0 -0.549003 -0.523061 -0.126038 8 1 0 -0.410453 -1.427288 1.445948 9 6 0 -2.789841 -1.253393 0.937556 10 1 0 -2.714834 -0.318954 1.461361 11 1 0 -3.044586 -1.172367 -0.099801 12 6 0 -2.960984 -2.422992 1.614350 13 6 0 -3.002282 -3.663028 0.970695 14 1 0 -2.812371 -2.420186 2.680752 15 1 0 -3.134290 -4.552675 1.566426 16 1 0 -3.406679 -3.724774 -0.022676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074601 0.000000 3 H 1.074268 1.802649 0.000000 4 C 1.394451 2.138955 2.135693 0.000000 5 C 2.411573 3.373458 2.710052 1.366258 0.000000 6 H 2.124634 2.442441 3.060755 1.075755 2.102008 7 H 3.387063 4.260782 3.770642 2.130768 1.072944 8 H 2.686271 3.744782 2.546701 2.119127 1.070305 9 C 3.266510 4.131118 3.564340 2.809469 2.230734 10 H 4.118822 5.066062 4.255824 3.548754 2.597176 11 H 3.475812 4.176186 4.050240 2.800843 2.477619 12 C 2.798446 3.583103 2.889632 2.974935 2.797669 13 C 2.200001 2.617500 2.527985 2.831441 3.288020 14 H 3.314239 4.148176 3.041596 3.653126 3.298478 15 H 2.628910 2.820845 2.673455 3.617136 4.148500 16 H 2.556602 2.699854 3.218758 2.953343 3.608140 6 7 8 9 10 6 H 0.000000 7 H 2.439895 0.000000 8 H 3.054566 1.818780 0.000000 9 C 3.331947 2.585725 2.439301 0.000000 10 H 4.111735 2.693012 2.557110 1.073859 0.000000 11 H 2.962062 2.578802 3.064798 1.071247 1.809496 12 C 3.675630 3.529354 2.743173 1.362095 2.123905 13 C 3.366793 4.132891 3.455716 2.419208 3.392080 14 H 4.507791 4.074308 2.877464 2.097771 2.431379 15 H 4.204586 5.077985 4.147511 3.376298 4.255746 16 H 3.134687 4.292780 4.051255 2.722179 3.778971 11 12 13 14 15 11 H 0.000000 12 C 2.123527 0.000000 13 C 2.711299 1.397743 0.000000 14 H 3.056542 1.076711 2.122502 0.000000 15 H 3.769727 2.137260 1.078793 2.427522 0.000000 16 H 2.579116 2.138488 1.074306 3.060012 1.812418 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 -1.037871 -1.234457 -0.238567 2 1 0 -1.327282 -2.152630 0.238891 3 1 0 -0.890476 -1.320182 -1.299217 4 6 0 -1.467373 -0.018953 0.293007 5 6 0 -1.113199 1.175769 -0.267226 6 1 0 -1.866208 -0.015846 1.292091 7 1 0 -1.377333 2.107626 0.194385 8 1 0 -0.820445 1.225554 -1.295510 9 6 0 1.051800 1.224536 0.268104 10 1 0 1.286988 2.165203 -0.193422 11 1 0 0.797058 1.280534 1.307113 12 6 0 1.447762 0.049901 -0.296474 13 6 0 1.108307 -1.193886 0.243387 14 1 0 1.814789 0.070058 -1.308498 15 1 0 1.448899 -2.086990 -0.256770 16 1 0 0.997453 -1.290785 1.307556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735476 3.6132024 2.3064051 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 227.2734849890 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000033 -0.001913 0.000202 Ang= -0.22 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=4724423. 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) = -231.613437625 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019152806 -0.001996127 0.007390583 2 1 -0.000300852 0.000186250 -0.000426533 3 1 -0.001061903 0.000853077 -0.000048389 4 6 -0.003763516 0.000522659 -0.000442833 5 6 -0.005827827 0.000940348 0.003780601 6 1 -0.000179923 -0.000250480 -0.000122708 7 1 0.002824047 -0.000043474 -0.000257618 8 1 0.005338066 0.000774197 -0.000382778 9 6 0.002615359 0.005136378 -0.005138783 10 1 -0.000607947 -0.000169892 0.000668912 11 1 -0.003125503 -0.000663402 0.000111955 12 6 0.000484140 -0.005835583 0.001481866 13 6 0.019700322 -0.001497488 -0.003689080 14 1 -0.000315324 0.000111271 -0.000248602 15 1 0.001267196 0.001868987 -0.002460613 16 1 0.002106469 0.000063277 -0.000215980 ------------------------------------------------------------------- Cartesian Forces: Max 0.019700322 RMS 0.004689792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014220264 RMS 0.001848675 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.29D-03 DEPred=-1.77D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.4000D+00 1.1351D+00 Trust test= 1.30D+00 RLast= 3.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01234 0.01571 0.02319 0.02735 0.03288 Eigenvalues --- 0.03501 0.03867 0.04354 0.04584 0.05014 Eigenvalues --- 0.05438 0.05612 0.06365 0.07089 0.07420 Eigenvalues --- 0.07490 0.07616 0.08206 0.09074 0.10560 Eigenvalues --- 0.10737 0.12369 0.12864 0.13968 0.14478 Eigenvalues --- 0.15630 0.31857 0.32923 0.33624 0.34084 Eigenvalues --- 0.37224 0.37228 0.37230 0.37240 0.37273 Eigenvalues --- 0.37558 0.46334 0.48141 0.52943 0.55464 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.11171624D-04 EMin= 1.23436690D-02 Quartic linear search produced a step of 0.51828. Iteration 1 RMS(Cart)= 0.01561393 RMS(Int)= 0.00059909 Iteration 2 RMS(Cart)= 0.00025982 RMS(Int)= 0.00051091 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00051091 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00003290 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00003676 Iteration 3 RMS(Cart)= 0.00000740 RMS(Int)= 0.00004132 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00004421 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00004584 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00004673 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00004721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00007 0.00053 -0.00014 0.00039 2.03109 R2 2.03007 -0.00049 0.00083 -0.00214 -0.00131 2.02876 R3 2.63513 0.00077 -0.00126 -0.00066 -0.00195 2.63318 R4 4.15740 -0.01422 0.00000 0.00000 0.00000 4.15740 R5 4.96792 -0.00771 0.01400 -0.03216 -0.01826 4.94966 R6 2.58185 0.00087 0.00062 0.00391 0.00457 2.58643 R7 2.03288 0.00014 0.00112 -0.00042 0.00070 2.03358 R8 2.02757 0.00051 0.00186 0.00069 0.00245 2.03002 R9 2.02258 0.00076 0.00320 -0.00107 0.00280 2.02538 R10 4.21548 -0.00267 -0.00001 0.00000 0.00000 4.21548 R11 4.87323 0.00072 0.09269 0.02482 0.11809 4.99132 R12 5.18384 0.00052 0.08506 0.01643 0.10147 5.28532 R13 2.02930 0.00014 -0.00068 0.00084 0.00017 2.02947 R14 2.02436 -0.00047 0.00252 -0.00062 0.00186 2.02622 R15 2.57399 0.00394 0.00435 0.00684 0.01109 2.58508 R16 2.64135 -0.00061 0.00399 -0.00695 -0.00300 2.63835 R17 2.03469 -0.00029 0.00063 -0.00178 -0.00115 2.03354 R18 2.03862 0.00101 0.00231 -0.00678 -0.00441 2.03421 R19 2.03014 -0.00060 0.00142 -0.00227 -0.00085 2.02930 A1 1.99046 0.00064 -0.00244 0.01033 0.00790 1.99835 A2 2.08571 -0.00004 -0.00454 0.00124 -0.00352 2.08219 A3 1.75295 -0.00081 -0.00432 0.00351 -0.00107 1.75188 A4 1.55154 -0.00066 -0.00038 -0.00239 -0.00300 1.54854 A5 2.08081 -0.00060 0.00665 -0.00100 0.00561 2.08642 A6 1.65481 -0.00001 0.01213 -0.00733 0.00487 1.65968 A7 1.40757 -0.00062 0.00933 -0.00149 0.00796 1.41553 A8 1.77306 0.00079 -0.00616 -0.01553 -0.02166 1.75140 A9 2.18544 0.00139 -0.00750 -0.01201 -0.01955 2.16589 A10 2.12477 0.00049 0.00809 0.00200 0.01008 2.13485 A11 2.06094 -0.00061 -0.00096 -0.00395 -0.00498 2.05596 A12 2.06509 0.00027 -0.00796 0.00539 -0.00256 2.06253 A13 2.11675 0.00024 -0.00729 -0.00206 -0.01071 2.10604 A14 2.10079 0.00004 0.00793 -0.00512 0.00153 2.10233 A15 1.74396 -0.00180 -0.00119 -0.00312 -0.00445 1.73951 A16 2.02670 -0.00051 -0.01363 0.00159 -0.01566 2.01104 A17 1.68775 0.00036 0.02964 0.00295 0.03304 1.72079 A18 1.53487 0.00233 0.02656 0.01985 0.04666 1.58153 A19 1.26559 -0.00053 -0.02209 -0.00082 -0.02319 1.24240 A20 1.42664 -0.00205 -0.03011 -0.01654 -0.04605 1.38059 A21 1.69972 0.00102 -0.00734 0.01136 0.00369 1.70341 A22 1.57390 0.00125 0.02133 0.01169 0.03334 1.60724 A23 1.73535 -0.00170 0.00903 -0.01074 -0.00159 1.73376 A24 2.00770 0.00014 -0.00147 0.00392 0.00198 2.00969 A25 2.11018 0.00014 0.00203 -0.00527 -0.00324 2.10693 A26 2.11324 -0.00043 -0.00801 -0.00238 -0.01114 2.10209 A27 1.36818 -0.00107 -0.01630 -0.00863 -0.02529 1.34289 A28 1.09392 0.00062 -0.00900 0.00844 -0.00078 1.09315 A29 1.89782 -0.00045 -0.01168 -0.00017 -0.01239 1.88543 A30 1.50227 0.00045 0.00517 0.00136 0.00700 1.50927 A31 2.13731 0.00041 -0.00621 0.00015 -0.00634 2.13097 A32 2.06297 0.00033 0.00556 -0.00177 0.00374 2.06670 A33 2.05158 -0.00061 -0.00388 0.00484 0.00086 2.05244 A34 1.74032 0.00134 0.01197 -0.00056 0.01152 1.75185 A35 1.68573 -0.00155 0.00073 -0.01556 -0.01483 1.67090 A36 2.07253 -0.00188 -0.00476 0.00955 0.00455 2.07708 A37 2.08050 -0.00002 -0.00088 0.00412 0.00308 2.08358 A38 2.00111 0.00052 -0.00479 0.00348 -0.00148 1.99963 D1 3.12734 0.00084 -0.01049 0.00976 -0.00054 3.12680 D2 0.26106 0.00018 -0.00568 -0.00536 -0.01086 0.25021 D3 -0.56348 0.00103 -0.01187 0.03403 0.02224 -0.54123 D4 2.85343 0.00037 -0.00707 0.01891 0.01193 2.86536 D5 1.22182 0.00131 0.00100 0.01537 0.01646 1.23828 D6 -1.64445 0.00065 0.00580 0.00025 0.00614 -1.63831 D7 1.17504 0.00064 0.00157 0.02287 0.02436 1.19940 D8 -1.69124 -0.00002 0.00638 0.00776 0.01405 -1.67719 D9 -3.06856 0.00055 0.00957 -0.00764 0.00200 -3.06656 D10 -0.95318 0.00043 0.01159 -0.00768 0.00386 -0.94932 D11 1.19791 0.00004 0.00987 -0.01716 -0.00716 1.19076 D12 -2.96989 -0.00008 0.01189 -0.01719 -0.00530 -2.97519 D13 -0.91667 0.00049 0.00072 -0.01053 -0.00962 -0.92629 D14 1.19870 0.00037 0.00274 -0.01056 -0.00776 1.19094 D15 -3.04941 -0.00030 -0.03424 -0.01782 -0.05194 -3.10136 D16 0.39984 0.00069 0.03064 0.00344 0.03433 0.43417 D17 -1.23121 -0.00099 -0.00127 -0.01700 -0.01843 -1.24964 D18 -0.18377 0.00023 -0.03800 -0.00408 -0.04195 -0.22571 D19 -3.01770 0.00122 0.02688 0.01718 0.04433 -2.97337 D20 1.63443 -0.00046 -0.00503 -0.00326 -0.00843 1.62600 D21 1.46905 -0.00183 0.02132 0.00043 0.02094 1.48999 D22 -1.96782 -0.00269 -0.03882 -0.02107 -0.05821 -2.02603 D23 -0.37969 0.00003 0.00497 0.00283 0.00774 -0.37195 D24 -1.28938 0.00180 -0.01602 -0.00578 -0.02203 -1.31141 D25 2.14461 0.00263 0.04513 0.01498 0.05915 2.20375 D26 0.46115 0.00110 -0.00189 0.00194 0.00073 0.46188 D27 3.13429 -0.00006 -0.00298 -0.00739 -0.01046 3.12383 D28 -1.13683 0.00033 -0.00174 -0.00100 -0.00297 -1.13980 D29 0.98529 -0.00004 -0.00547 -0.00226 -0.00768 0.97760 D30 -0.99419 -0.00017 -0.00283 -0.00950 -0.01319 -1.00737 D31 1.01788 0.00022 -0.00159 -0.00311 -0.00569 1.01218 D32 3.13999 -0.00015 -0.00533 -0.00437 -0.01041 3.12959 D33 1.03150 -0.00042 -0.01545 -0.00560 -0.02066 1.01085 D34 3.04356 -0.00002 -0.01422 0.00079 -0.01316 3.03040 D35 -1.11750 -0.00040 -0.01795 -0.00047 -0.01788 -1.13538 D36 0.89872 -0.00039 -0.01701 -0.00674 -0.02384 0.87488 D37 -0.96095 0.00028 -0.00101 0.00344 0.00264 -0.95832 D38 1.09083 0.00100 -0.00468 0.00463 0.00047 1.09129 D39 -3.13654 0.00047 -0.00817 0.01022 0.00250 -3.13404 D40 -0.36719 -0.00016 0.00746 0.00202 0.00955 -0.35764 D41 1.34745 0.00156 0.00932 0.02038 0.02972 1.37717 D42 -2.13235 0.00113 -0.01567 0.00772 -0.00740 -2.13974 D43 0.40559 0.00010 0.00010 -0.00306 -0.00363 0.40196 D44 -1.26526 0.00049 0.01750 -0.00773 0.00963 -1.25563 D45 1.60332 0.00095 -0.00391 0.00672 0.00249 1.60582 D46 -1.41922 -0.00005 0.00237 -0.00798 -0.00598 -1.42521 D47 -3.09007 0.00034 0.01978 -0.01265 0.00728 -3.08279 D48 -0.22149 0.00080 -0.00164 0.00180 0.00014 -0.22135 D49 2.08034 0.00042 0.02953 0.00362 0.03233 2.11267 D50 0.40949 0.00082 0.04693 -0.00105 0.04559 0.45508 D51 -3.00511 0.00127 0.02552 0.01340 0.03845 -2.96666 D52 0.03948 -0.00047 0.00447 0.00780 0.01253 0.05201 D53 1.93084 0.00308 0.01942 -0.00932 0.01030 1.94114 D54 -1.76233 0.00056 -0.00345 0.02533 0.02209 -1.74024 D55 1.24343 0.00008 -0.01369 0.01777 0.00411 1.24754 D56 3.13478 0.00363 0.00126 0.00066 0.00189 3.13667 D57 -0.55838 0.00111 -0.02161 0.03531 0.01367 -0.54472 D58 -1.62684 -0.00051 0.00641 0.00438 0.01075 -1.61608 D59 0.26452 0.00304 0.02136 -0.01273 0.00853 0.27305 D60 2.85454 0.00051 -0.00151 0.02192 0.02031 2.87485 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.081610 0.001800 NO RMS Displacement 0.015646 0.001200 NO Predicted change in Energy=-6.663192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880747 -3.859817 0.402768 2 1 0 -0.917515 -4.770914 -0.166232 3 1 0 -0.525817 -3.977488 1.409118 4 6 0 -0.681072 -2.650023 -0.259160 5 6 0 -0.640775 -1.452226 0.401852 6 1 0 -0.804237 -2.636544 -1.328127 7 1 0 -0.522015 -0.531682 -0.138966 8 1 0 -0.367267 -1.412150 1.437376 9 6 0 -2.796330 -1.247849 0.938505 10 1 0 -2.723383 -0.315656 1.466763 11 1 0 -3.085352 -1.166826 -0.090853 12 6 0 -2.968730 -2.423506 1.616322 13 6 0 -2.998142 -3.657980 0.964823 14 1 0 -2.823317 -2.425898 2.682552 15 1 0 -3.132153 -4.552873 1.547891 16 1 0 -3.381051 -3.716102 -0.036761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074807 0.000000 3 H 1.073574 1.806842 0.000000 4 C 1.393421 2.136052 2.137620 0.000000 5 C 2.419521 3.378312 2.721167 1.368678 0.000000 6 H 2.120908 2.432769 3.060745 1.076123 2.102892 7 H 3.390966 4.257728 3.777586 2.127701 1.074239 8 H 2.706502 3.762396 2.570388 2.123450 1.071785 9 C 3.283116 4.142749 3.581568 2.806209 2.230735 10 H 4.133821 5.077120 4.271022 3.549523 2.600592 11 H 3.515132 4.206501 4.086680 2.829976 2.510013 12 C 2.809872 3.591004 2.902692 2.966838 2.799589 13 C 2.200001 2.616661 2.532167 2.807655 3.277112 14 H 3.320711 4.152921 3.050831 3.645973 3.303502 15 H 2.619248 2.808982 2.672697 3.590832 4.139370 16 H 2.542707 2.682983 3.211113 2.911336 3.581428 6 7 8 9 10 6 H 0.000000 7 H 2.433967 0.000000 8 H 3.055829 1.812188 0.000000 9 C 3.321826 2.616553 2.485199 0.000000 10 H 4.108655 2.733323 2.598932 1.073947 0.000000 11 H 2.982349 2.641291 3.127883 1.072230 1.811540 12 C 3.660628 3.556185 2.796869 1.367964 2.127344 13 C 3.333792 4.138030 3.491212 2.418708 3.390953 14 H 4.495176 4.104268 2.934337 2.104811 2.437469 15 H 4.166892 5.082153 4.185803 3.377471 4.257662 16 H 3.077831 4.280778 4.069911 2.717594 3.775732 11 12 13 14 15 11 H 0.000000 12 C 2.123038 0.000000 13 C 2.707010 1.396153 0.000000 14 H 3.057074 1.076103 2.121127 0.000000 15 H 3.762045 2.136725 1.076458 2.430403 0.000000 16 H 2.566939 2.138574 1.073857 3.061104 1.809214 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 -1.083450 -1.207609 -0.241735 2 1 0 -1.398439 -2.112241 0.245740 3 1 0 -0.941907 -1.299329 -1.301978 4 6 0 -1.453749 0.022452 0.298126 5 6 0 -1.072801 1.211805 -0.261872 6 1 0 -1.838257 0.034111 1.303142 7 1 0 -1.342493 2.144842 0.197146 8 1 0 -0.831379 1.268680 -1.304563 9 6 0 1.095052 1.196012 0.263811 10 1 0 1.361248 2.125625 -0.203438 11 1 0 0.881362 1.258034 1.312699 12 6 0 1.451806 0.002470 -0.301440 13 6 0 1.062267 -1.222390 0.243738 14 1 0 1.816455 0.004077 -1.313875 15 1 0 1.367318 -2.131832 -0.244750 16 1 0 0.931341 -1.308410 1.306107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578152 3.6160168 2.3060811 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 227.1138039688 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.000375 -0.001850 0.015922 Ang= 1.84 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=4724437. 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) = -231.614283831 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0022 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 -0.018588867 0.002071356 0.005047141 2 1 -0.000353914 0.000103644 0.000190969 3 1 -0.000929034 0.000747166 0.000234021 4 6 -0.001765651 -0.002144516 -0.000572758 5 6 -0.004115448 0.002229259 0.003340135 6 1 -0.000315009 -0.000031457 0.000060159 7 1 -0.000021474 -0.000326243 -0.000152191 8 1 0.001898448 -0.000294171 -0.000210861 9 6 0.004253177 0.002389311 -0.003367048 10 1 -0.000802238 -0.000109867 0.000421910 11 1 -0.000588411 -0.000228667 0.000064458 12 6 0.002052615 -0.005385735 -0.000906765 13 6 0.016799647 -0.000372199 -0.002640894 14 1 0.000039706 0.000346523 -0.000032010 15 1 0.000912589 0.000674375 -0.001202084 16 1 0.001523864 0.000331220 -0.000274180 ------------------------------------------------------------------- Cartesian Forces: Max 0.018588867 RMS 0.004049567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013269790 RMS 0.001662027 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -8.46D-04 DEPred=-6.66D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.4000D+00 7.4814D-01 Trust test= 1.27D+00 RLast= 2.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01100 0.01600 0.02302 0.02738 0.03179 Eigenvalues --- 0.03502 0.03869 0.04157 0.04603 0.04839 Eigenvalues --- 0.05128 0.05645 0.06374 0.07032 0.07208 Eigenvalues --- 0.07471 0.07627 0.08164 0.09175 0.10484 Eigenvalues --- 0.10637 0.12341 0.12832 0.14037 0.14525 Eigenvalues --- 0.15704 0.31727 0.32952 0.33740 0.34068 Eigenvalues --- 0.37222 0.37229 0.37232 0.37239 0.37271 Eigenvalues --- 0.37539 0.46118 0.47168 0.53056 0.56217 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.32095872D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40756 -0.40756 Iteration 1 RMS(Cart)= 0.01001783 RMS(Int)= 0.00017708 Iteration 2 RMS(Cart)= 0.00008425 RMS(Int)= 0.00015138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015138 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 -0.00018 0.00016 -0.00077 -0.00061 2.03048 R2 2.02876 -0.00017 -0.00053 -0.00023 -0.00077 2.02799 R3 2.63318 -0.00112 -0.00079 -0.00341 -0.00422 2.62896 R4 4.15740 -0.01327 0.00000 0.00000 0.00000 4.15740 R5 4.94966 -0.00595 -0.00744 -0.01316 -0.02059 4.92907 R6 2.58643 0.00090 0.00186 0.00321 0.00508 2.59150 R7 2.03358 -0.00002 0.00028 -0.00018 0.00010 2.03368 R8 2.03002 0.00024 0.00100 -0.00052 0.00046 2.03048 R9 2.02538 0.00036 0.00114 0.00000 0.00139 2.02677 R10 4.21548 -0.00369 0.00000 0.00000 0.00000 4.21548 R11 4.99132 -0.00099 0.04813 -0.00548 0.04272 5.03404 R12 5.28532 -0.00120 0.04136 0.00127 0.04253 5.32785 R13 2.02947 0.00006 0.00007 0.00002 0.00009 2.02955 R14 2.02622 -0.00040 0.00076 -0.00014 0.00061 2.02683 R15 2.58508 0.00212 0.00452 0.00352 0.00795 2.59303 R16 2.63835 -0.00242 -0.00122 -0.00771 -0.00894 2.62941 R17 2.03354 -0.00003 -0.00047 0.00017 -0.00030 2.03324 R18 2.03421 0.00146 -0.00180 -0.00233 -0.00411 2.03010 R19 2.02930 -0.00031 -0.00035 -0.00063 -0.00097 2.02832 A1 1.99835 0.00052 0.00322 0.00387 0.00704 2.00539 A2 2.08219 -0.00017 -0.00143 0.00266 0.00113 2.08332 A3 1.75188 -0.00121 -0.00044 -0.00059 -0.00110 1.75078 A4 1.54854 -0.00107 -0.00122 -0.00580 -0.00704 1.54150 A5 2.08642 -0.00057 0.00229 -0.00198 0.00022 2.08664 A6 1.65968 -0.00034 0.00198 -0.00656 -0.00458 1.65510 A7 1.41553 -0.00092 0.00324 -0.00180 0.00149 1.41702 A8 1.75140 0.00190 -0.00883 -0.00201 -0.01082 1.74058 A9 2.16589 0.00244 -0.00797 -0.00034 -0.00842 2.15747 A10 2.13485 -0.00046 0.00411 -0.00386 0.00013 2.13498 A11 2.05596 -0.00006 -0.00203 0.00194 -0.00006 2.05590 A12 2.06253 0.00055 -0.00104 0.00270 0.00169 2.06422 A13 2.10604 0.00040 -0.00436 0.00016 -0.00450 2.10154 A14 2.10233 0.00007 0.00063 -0.00478 -0.00450 2.09783 A15 1.73951 -0.00187 -0.00181 -0.00321 -0.00504 1.73447 A16 2.01104 -0.00046 -0.00638 0.00501 -0.00244 2.00860 A17 1.72079 0.00050 0.01346 -0.00403 0.00946 1.73025 A18 1.58153 0.00144 0.01902 0.00658 0.02572 1.60725 A19 1.24240 -0.00062 -0.00945 0.00419 -0.00535 1.23705 A20 1.38059 -0.00133 -0.01877 -0.00399 -0.02259 1.35799 A21 1.70341 0.00067 0.00150 0.00744 0.00884 1.71225 A22 1.60724 0.00077 0.01359 0.00193 0.01562 1.62286 A23 1.73376 -0.00086 -0.00065 -0.00439 -0.00502 1.72874 A24 2.00969 0.00006 0.00081 0.00147 0.00196 2.01164 A25 2.10693 0.00006 -0.00132 -0.00301 -0.00434 2.10259 A26 2.10209 -0.00032 -0.00454 -0.00016 -0.00484 2.09725 A27 1.34289 -0.00071 -0.01031 -0.00107 -0.01148 1.33141 A28 1.09315 0.00017 -0.00032 0.00416 0.00377 1.09692 A29 1.88543 0.00036 -0.00505 0.00427 -0.00095 1.88448 A30 1.50927 0.00004 0.00285 -0.00066 0.00237 1.51163 A31 2.13097 0.00085 -0.00258 0.00105 -0.00160 2.12938 A32 2.06670 -0.00018 0.00152 -0.00185 -0.00031 2.06639 A33 2.05244 -0.00053 0.00035 0.00336 0.00370 2.05614 A34 1.75185 0.00028 0.00470 -0.00700 -0.00237 1.74947 A35 1.67090 -0.00118 -0.00604 -0.00756 -0.01353 1.65737 A36 2.07708 -0.00195 0.00185 0.00602 0.00778 2.08485 A37 2.08358 0.00020 0.00126 0.00051 0.00165 2.08523 A38 1.99963 0.00061 -0.00060 0.00461 0.00380 2.00344 D1 3.12680 0.00079 -0.00022 0.00859 0.00838 3.13518 D2 0.25021 0.00058 -0.00442 0.00475 0.00037 0.25058 D3 -0.54123 0.00050 0.00907 0.01926 0.02834 -0.51289 D4 2.86536 0.00028 0.00486 0.01542 0.02033 2.88569 D5 1.23828 0.00109 0.00671 0.00961 0.01631 1.25459 D6 -1.63831 0.00087 0.00250 0.00576 0.00830 -1.63001 D7 1.19940 0.00046 0.00993 0.01497 0.02478 1.22419 D8 -1.67719 0.00024 0.00573 0.01113 0.01677 -1.66042 D9 -3.06656 0.00008 0.00081 -0.01146 -0.01063 -3.07719 D10 -0.94932 0.00003 0.00157 -0.01461 -0.01308 -0.96240 D11 1.19076 -0.00014 -0.00292 -0.01373 -0.01658 1.17418 D12 -2.97519 -0.00020 -0.00216 -0.01688 -0.01902 -2.99422 D13 -0.92629 0.00013 -0.00392 -0.00948 -0.01335 -0.93965 D14 1.19094 0.00007 -0.00316 -0.01263 -0.01580 1.17514 D15 -3.10136 0.00046 -0.02117 0.00154 -0.01954 -3.12090 D16 0.43417 0.00054 0.01399 -0.00074 0.01330 0.44748 D17 -1.24964 -0.00004 -0.00751 -0.00544 -0.01298 -1.26262 D18 -0.22571 0.00059 -0.01710 0.00528 -0.01175 -0.23746 D19 -2.97337 0.00067 0.01807 0.00300 0.02110 -2.95227 D20 1.62600 0.00008 -0.00344 -0.00170 -0.00518 1.62082 D21 1.48999 -0.00191 0.00854 -0.00575 0.00259 1.49258 D22 -2.02603 -0.00189 -0.02373 -0.00563 -0.02907 -2.05511 D23 -0.37195 -0.00011 0.00315 0.00076 0.00394 -0.36801 D24 -1.31141 0.00209 -0.00898 0.00098 -0.00779 -1.31920 D25 2.20375 0.00199 0.02411 -0.00028 0.02380 2.22756 D26 0.46188 0.00079 0.00030 0.00057 0.00117 0.46305 D27 3.12383 -0.00011 -0.00426 -0.00296 -0.00727 3.11656 D28 -1.13980 0.00015 -0.00121 -0.00037 -0.00153 -1.14133 D29 0.97760 -0.00014 -0.00313 -0.00075 -0.00387 0.97374 D30 -1.00737 -0.00009 -0.00537 -0.00496 -0.01065 -1.01803 D31 1.01218 0.00017 -0.00232 -0.00236 -0.00491 1.00727 D32 3.12959 -0.00012 -0.00424 -0.00274 -0.00725 3.12234 D33 1.01085 -0.00027 -0.00842 0.00093 -0.00743 1.00341 D34 3.03040 -0.00001 -0.00537 0.00352 -0.00169 3.02871 D35 -1.13538 -0.00030 -0.00729 0.00315 -0.00402 -1.13940 D36 0.87488 -0.00036 -0.00972 -0.00122 -0.01090 0.86398 D37 -0.95832 0.00031 0.00107 0.00347 0.00464 -0.95368 D38 1.09129 0.00113 0.00019 0.00329 0.00360 1.09489 D39 -3.13404 0.00063 0.00102 0.00706 0.00821 -3.12583 D40 -0.35764 -0.00019 0.00389 -0.00008 0.00376 -0.35388 D41 1.37717 0.00093 0.01211 0.00928 0.02143 1.39860 D42 -2.13974 0.00040 -0.00301 0.00391 0.00099 -2.13876 D43 0.40196 0.00019 -0.00148 -0.00167 -0.00339 0.39856 D44 -1.25563 0.00003 0.00392 -0.00903 -0.00513 -1.26076 D45 1.60582 0.00051 0.00102 0.00208 0.00300 1.60881 D46 -1.42521 -0.00008 -0.00244 -0.00679 -0.00936 -1.43456 D47 -3.08279 -0.00024 0.00297 -0.01415 -0.01109 -3.09389 D48 -0.22135 0.00025 0.00006 -0.00305 -0.00297 -0.22432 D49 2.11267 0.00049 0.01317 -0.00212 0.01082 2.12348 D50 0.45508 0.00032 0.01858 -0.00948 0.00908 0.46416 D51 -2.96666 0.00081 0.01567 0.00162 0.01721 -2.94946 D52 0.05201 -0.00083 0.00511 0.00386 0.00911 0.06112 D53 1.94114 0.00246 0.00420 -0.00687 -0.00262 1.93852 D54 -1.74024 0.00035 0.00900 0.01702 0.02615 -1.71409 D55 1.24754 -0.00035 0.00168 0.01122 0.01289 1.26043 D56 3.13667 0.00294 0.00077 0.00050 0.00117 3.13783 D57 -0.54472 0.00083 0.00557 0.02438 0.02993 -0.51478 D58 -1.61608 -0.00088 0.00438 0.00100 0.00542 -1.61066 D59 0.27305 0.00240 0.00348 -0.00973 -0.00630 0.26674 D60 2.87485 0.00029 0.00828 0.01416 0.02246 2.89731 Item Value Threshold Converged? Maximum Force 0.002874 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.047914 0.001800 NO RMS Displacement 0.010028 0.001200 NO Predicted change in Energy=-1.932370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878963 -3.860451 0.409502 2 1 0 -0.914898 -4.774013 -0.154972 3 1 0 -0.533114 -3.966869 1.419824 4 6 0 -0.690642 -2.653803 -0.256781 5 6 0 -0.642528 -1.452048 0.402091 6 1 0 -0.821579 -2.644609 -1.324923 7 1 0 -0.514584 -0.536385 -0.145361 8 1 0 -0.341912 -1.412535 1.430861 9 6 0 -2.797759 -1.245425 0.939175 10 1 0 -2.732150 -0.316325 1.473897 11 1 0 -3.103038 -1.163053 -0.085711 12 6 0 -2.965834 -2.427282 1.615797 13 6 0 -2.998917 -3.654110 0.960164 14 1 0 -2.820648 -2.431647 2.681890 15 1 0 -3.129204 -4.554783 1.531032 16 1 0 -3.362132 -3.704194 -0.048612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.073168 1.810311 0.000000 4 C 1.391186 2.134467 2.135408 0.000000 5 C 2.419992 3.379343 2.715157 1.371365 0.000000 6 H 2.118914 2.431431 3.060266 1.076177 2.106380 7 H 3.389699 4.256505 3.770725 2.127643 1.074481 8 H 2.706269 3.760680 2.561504 2.123793 1.072521 9 C 3.286441 4.146475 3.572940 2.802460 2.230735 10 H 4.138607 5.081988 4.262060 3.553421 2.608669 11 H 3.530963 4.222770 4.090542 2.840995 2.524991 12 C 2.804309 3.584565 2.885630 2.955395 2.796769 13 C 2.200002 2.615501 2.527705 2.794585 3.273086 14 H 3.312909 4.143229 3.030269 3.636216 3.301713 15 H 2.608354 2.791741 2.664150 3.571637 4.133405 16 H 2.529904 2.672972 3.198226 2.878110 3.559711 6 7 8 9 10 6 H 0.000000 7 H 2.435204 0.000000 8 H 3.056540 1.811610 0.000000 9 C 3.314988 2.625232 2.510153 0.000000 10 H 4.111518 2.754636 2.629975 1.073992 0.000000 11 H 2.989266 2.663900 3.160071 1.072554 1.812976 12 C 3.645943 3.561712 2.819376 1.372171 2.128588 13 C 3.313837 4.136943 3.507975 2.417161 3.387609 14 H 4.482877 4.111362 2.957667 2.108246 2.437554 15 H 4.138886 5.078784 4.201519 3.378166 4.257399 16 H 3.034156 4.260622 4.069678 2.709204 3.767303 11 12 13 14 15 11 H 0.000000 12 C 2.124201 0.000000 13 C 2.703712 1.391422 0.000000 14 H 3.057562 1.075942 2.119088 0.000000 15 H 3.757442 2.135447 1.074280 2.434623 0.000000 16 H 2.554585 2.134904 1.073342 3.060756 1.809153 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 -1.096744 -1.196062 -0.245381 2 1 0 -1.419362 -2.099392 0.238798 3 1 0 -0.947687 -1.279701 -1.304851 4 6 0 -1.444646 0.033938 0.303674 5 6 0 -1.059509 1.223603 -0.259362 6 1 0 -1.819868 0.045168 1.312256 7 1 0 -1.329579 2.156000 0.201299 8 1 0 -0.846982 1.279819 -1.309111 9 6 0 1.109410 1.186652 0.260831 10 1 0 1.393776 2.109104 -0.209994 11 1 0 0.915389 1.251019 1.313725 12 6 0 1.446782 -0.016666 -0.305790 13 6 0 1.047289 -1.229669 0.246555 14 1 0 1.808997 -0.021517 -1.318918 15 1 0 1.331753 -2.147779 -0.233268 16 1 0 0.898067 -1.303499 1.306907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5560752 3.6261054 2.3125576 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 227.2305775369 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000173 -0.001042 0.005365 Ang= 0.63 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=4724506. 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) = -231.614535362 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0022 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 -0.017145622 0.003769553 0.003700201 2 1 -0.000480067 -0.000186251 0.000447357 3 1 -0.000460336 0.000228040 0.000162553 4 6 0.000022155 -0.002752564 -0.000303929 5 6 -0.005170292 0.002019190 0.002590619 6 1 -0.000336785 0.000168008 0.000141041 7 1 -0.000718508 -0.000222810 0.000019446 8 1 0.000435687 -0.000169130 -0.000168965 9 6 0.006144227 0.000319238 -0.001970872 10 1 -0.000493091 0.000000237 0.000091392 11 1 0.000239987 0.000004513 0.000018097 12 6 0.000820370 -0.002739290 -0.000944140 13 6 0.016113313 -0.000524240 -0.003422812 14 1 0.000168483 0.000251402 -0.000010388 15 1 0.000278688 -0.000318960 -0.000202776 16 1 0.000581791 0.000153066 -0.000146823 ------------------------------------------------------------------- Cartesian Forces: Max 0.017145622 RMS 0.003797570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011927466 RMS 0.001491583 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.52D-04 DEPred=-1.93D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.4000D+00 3.9884D-01 Trust test= 1.30D+00 RLast= 1.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00999 0.01668 0.02157 0.02733 0.03054 Eigenvalues --- 0.03503 0.03849 0.03981 0.04618 0.04762 Eigenvalues --- 0.05121 0.05656 0.06407 0.07047 0.07228 Eigenvalues --- 0.07448 0.07644 0.08141 0.09280 0.10498 Eigenvalues --- 0.10665 0.12352 0.12720 0.13984 0.14929 Eigenvalues --- 0.15722 0.31660 0.33037 0.33764 0.34071 Eigenvalues --- 0.37216 0.37229 0.37231 0.37243 0.37269 Eigenvalues --- 0.37524 0.44568 0.46490 0.53476 0.56470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.42312463D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85994 -1.16329 0.30335 Iteration 1 RMS(Cart)= 0.00671855 RMS(Int)= 0.00011157 Iteration 2 RMS(Cart)= 0.00003581 RMS(Int)= 0.00010622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010622 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000937 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001169 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001244 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00006 -0.00064 0.00033 -0.00031 2.03017 R2 2.02799 -0.00002 -0.00026 0.00000 -0.00026 2.02774 R3 2.62896 -0.00150 -0.00304 -0.00239 -0.00544 2.62352 R4 4.15740 -0.01193 0.00000 0.00000 -0.00001 4.15739 R5 4.92907 -0.00455 -0.01216 0.00090 -0.01114 4.91793 R6 2.59150 0.00077 0.00298 0.00228 0.00525 2.59675 R7 2.03368 -0.00010 -0.00012 -0.00024 -0.00036 2.03331 R8 2.03048 0.00019 -0.00035 -0.00025 -0.00057 2.02990 R9 2.02677 0.00021 0.00035 -0.00036 -0.00016 2.02661 R10 4.21548 -0.00436 0.00000 0.00000 0.00001 4.21549 R11 5.03404 -0.00175 0.00092 0.00123 0.00207 5.03611 R12 5.32785 -0.00191 0.00579 0.01218 0.01797 5.34582 R13 2.02955 0.00002 0.00002 0.00004 0.00006 2.02961 R14 2.02683 -0.00021 -0.00004 -0.00003 -0.00007 2.02676 R15 2.59303 0.00087 0.00347 0.00079 0.00431 2.59734 R16 2.62941 -0.00135 -0.00678 -0.00067 -0.00743 2.62197 R17 2.03324 0.00001 0.00009 -0.00010 -0.00002 2.03322 R18 2.03010 0.00204 -0.00220 0.00145 -0.00077 2.02932 R19 2.02832 -0.00007 -0.00058 0.00008 -0.00050 2.02783 A1 2.00539 0.00020 0.00366 -0.00182 0.00180 2.00719 A2 2.08332 -0.00004 0.00204 0.00266 0.00476 2.08808 A3 1.75078 -0.00130 -0.00062 -0.00398 -0.00450 1.74628 A4 1.54150 -0.00122 -0.00515 -0.00562 -0.01067 1.53082 A5 2.08664 -0.00045 -0.00151 0.00019 -0.00133 2.08531 A6 1.65510 -0.00020 -0.00542 -0.00037 -0.00584 1.64925 A7 1.41702 -0.00087 -0.00113 0.00033 -0.00072 1.41630 A8 1.74058 0.00201 -0.00274 0.00196 -0.00086 1.73972 A9 2.15747 0.00260 -0.00131 0.00228 0.00081 2.15829 A10 2.13498 -0.00048 -0.00295 -0.00025 -0.00324 2.13174 A11 2.05590 0.00014 0.00145 0.00088 0.00236 2.05825 A12 2.06422 0.00031 0.00223 -0.00178 0.00048 2.06470 A13 2.10154 0.00035 -0.00062 -0.00005 -0.00043 2.10111 A14 2.09783 0.00022 -0.00433 0.00026 -0.00381 2.09402 A15 1.73447 -0.00159 -0.00298 -0.00032 -0.00327 1.73121 A16 2.00860 -0.00054 0.00265 -0.00116 0.00221 2.01081 A17 1.73025 0.00068 -0.00188 0.00049 -0.00148 1.72877 A18 1.60725 0.00091 0.00797 0.00219 0.01009 1.61734 A19 1.23705 -0.00079 0.00243 0.00028 0.00280 1.23985 A20 1.35799 -0.00099 -0.00546 -0.00310 -0.00865 1.34935 A21 1.71225 0.00035 0.00648 0.00060 0.00713 1.71938 A22 1.62286 0.00048 0.00332 0.00095 0.00421 1.62708 A23 1.72874 -0.00021 -0.00384 0.00223 -0.00162 1.72712 A24 2.01164 0.00000 0.00108 -0.00071 0.00046 2.01210 A25 2.10259 0.00012 -0.00275 0.00075 -0.00198 2.10061 A26 2.09725 -0.00036 -0.00078 -0.00161 -0.00230 2.09496 A27 1.33141 -0.00054 -0.00220 -0.00021 -0.00236 1.32905 A28 1.09692 -0.00022 0.00348 -0.00266 0.00085 1.09777 A29 1.88448 0.00048 0.00294 0.00058 0.00361 1.88809 A30 1.51163 -0.00001 -0.00009 -0.00007 -0.00027 1.51137 A31 2.12938 0.00069 0.00055 0.00007 0.00060 2.12997 A32 2.06639 -0.00023 -0.00140 -0.00101 -0.00244 2.06395 A33 2.05614 -0.00040 0.00292 0.00039 0.00333 2.05947 A34 1.74947 -0.00010 -0.00554 -0.00148 -0.00705 1.74242 A35 1.65737 -0.00071 -0.00714 0.00002 -0.00714 1.65023 A36 2.08485 -0.00184 0.00531 0.00085 0.00605 2.09091 A37 2.08523 0.00020 0.00049 0.00050 0.00082 2.08605 A38 2.00344 0.00057 0.00372 -0.00066 0.00292 2.00636 D1 3.13518 0.00057 0.00737 -0.00212 0.00516 3.14034 D2 0.25058 0.00065 0.00361 0.00332 0.00686 0.25743 D3 -0.51289 -0.00001 0.01763 -0.00039 0.01724 -0.49565 D4 2.88569 0.00007 0.01387 0.00505 0.01894 2.90463 D5 1.25459 0.00085 0.00903 0.00043 0.00942 1.26401 D6 -1.63001 0.00093 0.00527 0.00588 0.01112 -1.61889 D7 1.22419 0.00023 0.01392 0.00179 0.01578 1.23996 D8 -1.66042 0.00031 0.01016 0.00723 0.01748 -1.64294 D9 -3.07719 -0.00009 -0.00975 -0.00466 -0.01441 -3.09160 D10 -0.96240 -0.00009 -0.01242 -0.00444 -0.01684 -0.97924 D11 1.17418 -0.00001 -0.01208 -0.00195 -0.01405 1.16013 D12 -2.99422 -0.00001 -0.01475 -0.00174 -0.01647 -3.01069 D13 -0.93965 0.00010 -0.00856 -0.00245 -0.01105 -0.95070 D14 1.17514 0.00010 -0.01124 -0.00224 -0.01348 1.16166 D15 -3.12090 0.00054 -0.00105 0.00264 0.00160 -3.11930 D16 0.44748 0.00059 0.00102 0.00547 0.00649 0.45397 D17 -1.26262 0.00043 -0.00557 0.00301 -0.00249 -1.26511 D18 -0.23746 0.00043 0.00262 -0.00245 0.00015 -0.23730 D19 -2.95227 0.00049 0.00469 0.00038 0.00505 -2.94722 D20 1.62082 0.00033 -0.00190 -0.00208 -0.00394 1.61688 D21 1.49258 -0.00159 -0.00413 0.00055 -0.00341 1.48917 D22 -2.05511 -0.00149 -0.00734 -0.00183 -0.00946 -2.06456 D23 -0.36801 -0.00024 0.00104 0.00062 0.00166 -0.36635 D24 -1.31920 0.00183 -0.00002 -0.00097 -0.00097 -1.32017 D25 2.22756 0.00169 0.00253 0.00147 0.00421 2.23177 D26 0.46305 0.00056 0.00078 0.00002 0.00065 0.46370 D27 3.11656 -0.00001 -0.00308 -0.00144 -0.00455 3.11201 D28 -1.14133 0.00012 -0.00042 -0.00192 -0.00234 -1.14367 D29 0.97374 -0.00018 -0.00099 -0.00301 -0.00403 0.96970 D30 -1.01803 0.00009 -0.00516 -0.00144 -0.00642 -1.02444 D31 1.00727 0.00022 -0.00249 -0.00191 -0.00421 1.00306 D32 3.12234 -0.00008 -0.00307 -0.00301 -0.00590 3.11644 D33 1.00341 -0.00021 -0.00012 -0.00214 -0.00234 1.00107 D34 3.02871 -0.00008 0.00254 -0.00261 -0.00014 3.02857 D35 -1.13940 -0.00038 0.00196 -0.00370 -0.00183 -1.14124 D36 0.86398 -0.00033 -0.00214 -0.00191 -0.00404 0.85994 D37 -0.95368 0.00025 0.00319 -0.00143 0.00171 -0.95197 D38 1.09489 0.00080 0.00296 -0.00186 0.00099 1.09589 D39 -3.12583 0.00043 0.00630 -0.00140 0.00481 -3.12102 D40 -0.35388 -0.00022 0.00034 0.00059 0.00094 -0.35294 D41 1.39860 0.00040 0.00941 0.00163 0.01103 1.40963 D42 -2.13876 -0.00020 0.00309 -0.00231 0.00070 -2.13806 D43 0.39856 0.00030 -0.00182 0.00022 -0.00145 0.39711 D44 -1.26076 0.00013 -0.00733 0.00107 -0.00624 -1.26700 D45 1.60881 0.00029 0.00182 -0.00117 0.00067 1.60948 D46 -1.43456 -0.00002 -0.00623 -0.00220 -0.00834 -1.44291 D47 -3.09389 -0.00019 -0.01175 -0.00135 -0.01313 -3.10701 D48 -0.22432 -0.00003 -0.00260 -0.00359 -0.00622 -0.23054 D49 2.12348 0.00064 -0.00050 0.00231 0.00196 2.12545 D50 0.46416 0.00048 -0.00602 0.00315 -0.00282 0.46134 D51 -2.94946 0.00064 0.00313 0.00092 0.00408 -2.94537 D52 0.06112 -0.00075 0.00403 0.00206 0.00602 0.06715 D53 1.93852 0.00223 -0.00538 0.00149 -0.00402 1.93451 D54 -1.71409 0.00009 0.01579 0.00279 0.01857 -1.69553 D55 1.26043 -0.00068 0.00984 -0.00077 0.00906 1.26949 D56 3.13783 0.00231 0.00043 -0.00134 -0.00098 3.13685 D57 -0.51478 0.00017 0.02159 -0.00004 0.02160 -0.49319 D58 -1.61066 -0.00086 0.00140 0.00166 0.00302 -1.60764 D59 0.26674 0.00213 -0.00801 0.00109 -0.00702 0.25973 D60 2.89731 -0.00001 0.01316 0.00240 0.01557 2.91288 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.026121 0.001800 NO RMS Displacement 0.006719 0.001200 NO Predicted change in Energy=-4.691981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879656 -3.857296 0.413742 2 1 0 -0.915746 -4.776304 -0.141494 3 1 0 -0.542311 -3.953047 1.427856 4 6 0 -0.693739 -2.656415 -0.257613 5 6 0 -0.640971 -1.451409 0.400746 6 1 0 -0.831422 -2.649048 -1.324726 7 1 0 -0.516402 -0.536965 -0.148921 8 1 0 -0.328884 -1.414192 1.426094 9 6 0 -2.795616 -1.245664 0.940542 10 1 0 -2.736611 -0.318715 1.479810 11 1 0 -3.106341 -1.161475 -0.082518 12 6 0 -2.961600 -2.431992 1.614479 13 6 0 -3.001824 -3.652899 0.956532 14 1 0 -2.814657 -2.437193 2.680318 15 1 0 -3.128759 -4.558567 1.519428 16 1 0 -3.353361 -3.696354 -0.056402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074322 0.000000 3 H 1.073032 1.811095 0.000000 4 C 1.388307 2.134643 2.131898 0.000000 5 C 2.417733 3.380008 2.706082 1.374141 0.000000 6 H 2.117655 2.435646 3.059527 1.075984 2.108996 7 H 3.387202 4.258113 3.762514 2.129632 1.074178 8 H 2.701289 3.755734 2.547811 2.123937 1.072437 9 C 3.281622 4.143686 3.555950 2.800657 2.230741 10 H 4.135981 5.080776 4.245706 3.557641 2.615164 11 H 3.531551 4.227195 4.080239 2.843616 2.528963 12 C 2.794235 3.572780 2.863807 2.949286 2.796428 13 C 2.199999 2.611402 2.522189 2.791842 3.275528 14 H 3.301255 4.127945 3.005001 3.630123 3.300474 15 H 2.602458 2.775518 2.657960 3.564460 4.134607 16 H 2.523123 2.667489 3.189186 2.862786 3.550468 6 7 8 9 10 6 H 0.000000 7 H 2.437755 0.000000 8 H 3.056865 1.812557 0.000000 9 C 3.310436 2.623738 2.519708 0.000000 10 H 4.114076 2.762196 2.645771 1.074023 0.000000 11 H 2.988513 2.664996 3.170811 1.072516 1.813233 12 C 3.636440 3.560857 2.828887 1.374451 2.129482 13 C 3.304920 4.136230 3.518083 2.416104 3.385401 14 H 4.474202 4.110649 2.966257 2.108773 2.436239 15 H 4.124710 5.077508 4.211307 3.379560 4.258133 16 H 3.010925 4.247191 4.068601 2.703860 3.761486 11 12 13 14 15 11 H 0.000000 12 C 2.124844 0.000000 13 C 2.701434 1.387489 0.000000 14 H 3.057090 1.075934 2.117643 0.000000 15 H 3.755925 2.135251 1.073871 2.438556 0.000000 16 H 2.547021 2.131649 1.073080 3.060282 1.810276 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 -1.083645 -1.201931 -0.248573 2 1 0 -1.394295 -2.113785 0.227018 3 1 0 -0.924494 -1.273986 -1.307287 4 6 0 -1.442304 0.018824 0.306871 5 6 0 -1.071811 1.215757 -0.257353 6 1 0 -1.810516 0.023773 1.317879 7 1 0 -1.347580 2.144028 0.207537 8 1 0 -0.872562 1.273294 -1.309547 9 6 0 1.098419 1.196130 0.258321 10 1 0 1.382249 2.118378 -0.213297 11 1 0 0.910552 1.259479 1.312353 12 6 0 1.442046 -0.008156 -0.308011 13 6 0 1.059156 -1.219639 0.249510 14 1 0 1.801701 -0.009997 -1.322051 15 1 0 1.343928 -2.139564 -0.225720 16 1 0 0.899854 -1.287517 1.308527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5585964 3.6333653 2.3177544 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 227.3643065388 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000174 -0.000433 -0.004321 Ang= -0.50 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=4724521. 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) = -231.614612324 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0022 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 -0.015749100 0.002838584 0.003632434 2 1 -0.000460911 -0.000145765 0.000307926 3 1 -0.000084554 -0.000111979 0.000069837 4 6 0.000505803 -0.001066312 -0.000023069 5 6 -0.007006302 0.000815913 0.001880434 6 1 -0.000164872 0.000143111 0.000022221 7 1 -0.000442547 -0.000066336 0.000020097 8 1 0.000171167 0.000159470 0.000012034 9 6 0.007372768 -0.000690495 -0.001610671 10 1 -0.000123609 0.000004097 -0.000036388 11 1 0.000261660 0.000130066 -0.000073652 12 6 -0.000367905 -0.000329365 -0.000123960 13 6 0.016045392 -0.001349643 -0.004120853 14 1 0.000092512 -0.000003159 0.000010517 15 1 -0.000031239 -0.000300024 0.000060582 16 1 -0.000018265 -0.000028162 -0.000027490 ------------------------------------------------------------------- Cartesian Forces: Max 0.016045392 RMS 0.003704683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010843735 RMS 0.001367835 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.70D-05 DEPred=-4.69D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.4000D+00 2.3550D-01 Trust test= 1.64D+00 RLast= 7.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00934 0.01702 0.01893 0.02673 0.03104 Eigenvalues --- 0.03483 0.03885 0.03952 0.04542 0.04832 Eigenvalues --- 0.05122 0.05628 0.06385 0.07116 0.07240 Eigenvalues --- 0.07430 0.07653 0.08101 0.09148 0.10358 Eigenvalues --- 0.10586 0.12350 0.12582 0.13663 0.14624 Eigenvalues --- 0.15704 0.31645 0.33097 0.33753 0.34160 Eigenvalues --- 0.37214 0.37229 0.37232 0.37242 0.37275 Eigenvalues --- 0.37546 0.42214 0.46538 0.53027 0.55451 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.08982653D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88878 -1.53259 0.83068 -0.18687 Iteration 1 RMS(Cart)= 0.00254355 RMS(Int)= 0.00006110 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00006088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006088 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000639 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00002 0.00019 -0.00029 -0.00010 2.03008 R2 2.02774 0.00005 0.00002 0.00017 0.00019 2.02792 R3 2.62352 -0.00062 -0.00248 -0.00001 -0.00248 2.62104 R4 4.15739 -0.01084 -0.00001 0.00000 0.00001 4.15740 R5 4.91793 -0.00396 -0.00006 -0.00107 -0.00119 4.91674 R6 2.59675 -0.00002 0.00225 -0.00051 0.00175 2.59850 R7 2.03331 0.00000 -0.00026 0.00027 0.00001 2.03333 R8 2.02990 0.00031 -0.00035 0.00002 -0.00034 2.02956 R9 2.02661 0.00043 -0.00051 0.00062 0.00018 2.02680 R10 4.21549 -0.00480 0.00001 0.00000 -0.00001 4.21548 R11 5.03611 -0.00202 -0.00360 -0.00411 -0.00765 5.02846 R12 5.34582 -0.00214 0.00755 0.00292 0.01047 5.35629 R13 2.02961 -0.00002 0.00003 -0.00010 -0.00007 2.02954 R14 2.02676 0.00004 -0.00011 0.00031 0.00020 2.02697 R15 2.59734 0.00035 0.00078 0.00034 0.00111 2.59844 R16 2.62197 0.00009 -0.00141 -0.00011 -0.00154 2.62044 R17 2.03322 0.00002 -0.00003 0.00015 0.00012 2.03334 R18 2.02932 0.00196 0.00114 -0.00065 0.00049 2.02982 R19 2.02783 0.00003 0.00003 0.00001 0.00003 2.02786 A1 2.00719 0.00007 -0.00146 0.00018 -0.00128 2.00591 A2 2.08808 -0.00001 0.00285 0.00001 0.00283 2.09090 A3 1.74628 -0.00114 -0.00349 -0.00238 -0.00593 1.74035 A4 1.53082 -0.00100 -0.00551 -0.00219 -0.00776 1.52306 A5 2.08531 -0.00035 -0.00027 0.00108 0.00083 2.08614 A6 1.64925 0.00004 -0.00133 -0.00025 -0.00155 1.64771 A7 1.41630 -0.00067 -0.00012 -0.00035 -0.00050 1.41580 A8 1.73972 0.00163 0.00216 -0.00004 0.00216 1.74189 A9 2.15829 0.00217 0.00249 -0.00004 0.00254 2.16082 A10 2.13174 -0.00021 -0.00108 -0.00048 -0.00151 2.13023 A11 2.05825 0.00005 0.00121 0.00028 0.00145 2.05970 A12 2.06470 0.00014 -0.00114 -0.00003 -0.00120 2.06350 A13 2.10111 0.00017 0.00051 -0.00065 -0.00028 2.10083 A14 2.09402 0.00034 -0.00020 0.00072 0.00037 2.09439 A15 1.73121 -0.00123 -0.00049 0.00048 -0.00003 1.73118 A16 2.01081 -0.00061 0.00061 -0.00007 0.00014 2.01095 A17 1.72877 0.00082 -0.00123 -0.00092 -0.00210 1.72667 A18 1.61734 0.00070 0.00112 0.00046 0.00161 1.61895 A19 1.23985 -0.00093 0.00160 0.00139 0.00294 1.24279 A20 1.34935 -0.00092 -0.00175 -0.00104 -0.00274 1.34661 A21 1.71938 0.00019 0.00134 0.00059 0.00191 1.72128 A22 1.62708 0.00035 -0.00008 -0.00061 -0.00066 1.62642 A23 1.72712 0.00011 0.00150 0.00025 0.00176 1.72888 A24 2.01210 0.00000 -0.00048 -0.00018 -0.00070 2.01140 A25 2.10061 0.00010 0.00043 -0.00070 -0.00030 2.10031 A26 2.09496 -0.00037 -0.00100 0.00079 -0.00027 2.09468 A27 1.32905 -0.00048 0.00057 0.00108 0.00161 1.33066 A28 1.09777 -0.00040 -0.00182 -0.00056 -0.00240 1.09537 A29 1.88809 0.00034 0.00150 -0.00031 0.00115 1.88924 A30 1.51137 0.00012 -0.00045 0.00036 -0.00004 1.51133 A31 2.12997 0.00036 0.00037 -0.00016 0.00024 2.13021 A32 2.06395 0.00000 -0.00127 0.00058 -0.00067 2.06329 A33 2.05947 -0.00038 0.00074 -0.00063 0.00010 2.05957 A34 1.74242 -0.00012 -0.00258 0.00011 -0.00245 1.73997 A35 1.65023 -0.00039 -0.00040 -0.00006 -0.00046 1.64977 A36 2.09091 -0.00175 0.00122 -0.00018 0.00111 2.09201 A37 2.08605 0.00011 0.00024 0.00032 0.00067 2.08671 A38 2.00636 0.00058 -0.00013 0.00004 0.00001 2.00637 D1 3.14034 0.00044 -0.00091 -0.00259 -0.00346 3.13688 D2 0.25743 0.00052 0.00383 -0.00162 0.00225 0.25969 D3 -0.49565 -0.00019 0.00123 0.00031 0.00155 -0.49411 D4 2.90463 -0.00011 0.00597 0.00129 0.00726 2.91189 D5 1.26401 0.00075 0.00095 0.00030 0.00127 1.26528 D6 -1.61889 0.00083 0.00569 0.00127 0.00698 -1.61191 D7 1.23996 0.00011 0.00262 0.00063 0.00323 1.24320 D8 -1.64294 0.00018 0.00736 0.00161 0.00894 -1.63400 D9 -3.09160 0.00005 -0.00559 -0.00022 -0.00580 -3.09740 D10 -0.97924 0.00004 -0.00582 0.00012 -0.00570 -0.98495 D11 1.16013 0.00017 -0.00315 0.00007 -0.00309 1.15705 D12 -3.01069 0.00016 -0.00338 0.00041 -0.00299 -3.01368 D13 -0.95070 0.00020 -0.00302 -0.00097 -0.00398 -0.95468 D14 1.16166 0.00019 -0.00325 -0.00064 -0.00389 1.15778 D15 -3.11930 0.00024 0.00429 0.00127 0.00556 -3.11374 D16 0.45397 0.00064 0.00362 0.00126 0.00489 0.45886 D17 -1.26511 0.00048 0.00269 0.00025 0.00291 -1.26220 D18 -0.23730 0.00014 -0.00014 0.00033 0.00021 -0.23709 D19 -2.94722 0.00055 -0.00081 0.00032 -0.00046 -2.94768 D20 1.61688 0.00038 -0.00174 -0.00069 -0.00244 1.61444 D21 1.48917 -0.00123 -0.00079 0.00006 -0.00082 1.48835 D22 -2.06456 -0.00140 -0.00056 0.00026 -0.00012 -2.06468 D23 -0.36635 -0.00034 0.00038 0.00031 0.00069 -0.36566 D24 -1.32017 0.00141 0.00004 -0.00074 -0.00073 -1.32090 D25 2.23177 0.00162 -0.00053 -0.00059 -0.00126 2.23050 D26 0.46370 0.00045 -0.00004 0.00022 0.00027 0.46396 D27 3.11201 0.00010 -0.00131 -0.00104 -0.00233 3.10968 D28 -1.14367 0.00019 -0.00165 -0.00126 -0.00291 -1.14658 D29 0.96970 -0.00009 -0.00253 -0.00054 -0.00305 0.96665 D30 -1.02444 0.00016 -0.00131 -0.00186 -0.00325 -1.02770 D31 1.00306 0.00025 -0.00165 -0.00207 -0.00383 0.99923 D32 3.11644 -0.00003 -0.00253 -0.00136 -0.00398 3.11246 D33 1.00107 -0.00022 -0.00116 -0.00195 -0.00306 0.99801 D34 3.02857 -0.00013 -0.00150 -0.00217 -0.00364 3.02493 D35 -1.14124 -0.00041 -0.00238 -0.00146 -0.00378 -1.14502 D36 0.85994 -0.00033 -0.00103 -0.00124 -0.00228 0.85766 D37 -0.95197 0.00027 -0.00098 -0.00082 -0.00177 -0.95374 D38 1.09589 0.00050 -0.00135 -0.00093 -0.00222 1.09366 D39 -3.12102 0.00018 -0.00054 -0.00151 -0.00201 -3.12302 D40 -0.35294 -0.00026 0.00020 0.00023 0.00043 -0.35251 D41 1.40963 0.00012 0.00156 0.00056 0.00213 1.41176 D42 -2.13806 -0.00054 -0.00139 0.00015 -0.00118 -2.13923 D43 0.39711 0.00041 0.00021 0.00029 0.00042 0.39754 D44 -1.26700 0.00037 -0.00045 0.00093 0.00047 -1.26652 D45 1.60948 0.00026 -0.00087 -0.00008 -0.00096 1.60851 D46 -1.44291 0.00008 -0.00251 -0.00036 -0.00292 -1.44582 D47 -3.10701 0.00004 -0.00317 0.00028 -0.00287 -3.10988 D48 -0.23054 -0.00007 -0.00359 -0.00074 -0.00430 -0.23485 D49 2.12545 0.00080 0.00082 -0.00007 0.00065 2.12610 D50 0.46134 0.00076 0.00016 0.00057 0.00070 0.46204 D51 -2.94537 0.00065 -0.00026 -0.00045 -0.00074 -2.94611 D52 0.06715 -0.00053 0.00183 0.00066 0.00252 0.06966 D53 1.93451 0.00223 0.00004 0.00017 0.00027 1.93478 D54 -1.69553 -0.00002 0.00379 0.00058 0.00437 -1.69115 D55 1.26949 -0.00077 0.00051 -0.00019 0.00033 1.26982 D56 3.13685 0.00199 -0.00127 -0.00068 -0.00192 3.13493 D57 -0.49319 -0.00027 0.00248 -0.00027 0.00218 -0.49100 D58 -1.60764 -0.00071 0.00121 0.00065 0.00187 -1.60576 D59 0.25973 0.00205 -0.00058 0.00016 -0.00038 0.25935 D60 2.91288 -0.00021 0.00317 0.00057 0.00373 2.91660 Item Value Threshold Converged? Maximum Force 0.000606 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.011617 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-5.955489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879653 -3.855100 0.415338 2 1 0 -0.919321 -4.776637 -0.135347 3 1 0 -0.545161 -3.948933 1.430680 4 6 0 -0.692247 -2.657166 -0.258153 5 6 0 -0.639675 -1.450714 0.399509 6 1 0 -0.833526 -2.649644 -1.324801 7 1 0 -0.518977 -0.536758 -0.151477 8 1 0 -0.324679 -1.411697 1.424002 9 6 0 -2.793857 -1.246351 0.941649 10 1 0 -2.736630 -0.320230 1.482450 11 1 0 -3.104883 -1.160299 -0.081278 12 6 0 -2.961479 -2.434037 1.613983 13 6 0 -3.002920 -3.653315 0.954808 14 1 0 -2.813390 -2.440646 2.679718 15 1 0 -3.129290 -4.560570 1.515769 16 1 0 -3.352215 -3.695437 -0.058975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074271 0.000000 3 H 1.073131 1.810395 0.000000 4 C 1.386995 2.135135 2.131303 0.000000 5 C 2.416384 3.380242 2.704320 1.375067 0.000000 6 H 2.117389 2.438496 3.060063 1.075990 2.109089 7 H 3.385670 4.258769 3.761229 2.130149 1.073997 8 H 2.701040 3.756060 2.546806 2.125075 1.072535 9 C 3.278223 4.139653 3.549610 2.801194 2.230736 10 H 4.133086 5.077346 4.239422 3.559560 2.616864 11 H 3.529904 4.225814 4.076110 2.844769 2.528389 12 C 2.791088 3.566279 2.857814 2.950270 2.798687 13 C 2.200001 2.606085 2.520798 2.793349 3.277916 14 H 3.296580 4.119338 2.996646 3.630043 3.302175 15 H 2.601827 2.767099 2.656890 3.564958 4.137080 16 H 2.522702 2.663419 3.187928 2.862361 3.550615 6 7 8 9 10 6 H 0.000000 7 H 2.437195 0.000000 8 H 3.057345 1.812569 0.000000 9 C 3.308915 2.621741 2.521279 0.000000 10 H 4.114442 2.763075 2.648061 1.073984 0.000000 11 H 2.987233 2.660947 3.171531 1.072624 1.812891 12 C 3.634711 3.561226 2.834429 1.375037 2.129798 13 C 3.303065 4.136033 3.523914 2.416062 3.385081 14 H 4.472104 4.111543 2.971404 2.108935 2.436289 15 H 4.122015 5.077845 4.217780 3.380263 4.258612 16 H 3.006625 4.244178 4.071936 2.703892 3.761245 11 12 13 14 15 11 H 0.000000 12 C 2.125296 0.000000 13 C 2.701665 1.386675 0.000000 14 H 3.057344 1.075995 2.117027 0.000000 15 H 3.756727 2.135404 1.074132 2.438985 0.000000 16 H 2.547272 2.131336 1.073097 3.060274 1.810516 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 -1.071699 -1.209108 -0.250123 2 1 0 -1.369140 -2.126751 0.222652 3 1 0 -0.908898 -1.277677 -1.308615 4 6 0 -1.443562 0.005418 0.307013 5 6 0 -1.083805 1.207239 -0.256025 6 1 0 -1.808175 0.006505 1.319343 7 1 0 -1.364889 2.132003 0.212241 8 1 0 -0.888111 1.269044 -1.308743 9 6 0 1.087176 1.205226 0.256830 10 1 0 1.364947 2.129143 -0.215040 11 1 0 0.899475 1.268297 1.311018 12 6 0 1.441902 0.002765 -0.307958 13 6 0 1.070504 -1.210771 0.250845 14 1 0 1.800155 0.003232 -1.322561 15 1 0 1.361764 -2.129460 -0.223431 16 1 0 0.909782 -1.278954 1.309645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598263 3.6333278 2.3181930 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 227.3800705297 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000148 -0.000042 -0.004384 Ang= -0.50 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614626799 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0022 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 -0.015478899 0.001631128 0.003946273 2 1 -0.000222870 -0.000055194 0.000082303 3 1 0.000005264 -0.000019110 -0.000024555 4 6 0.000051106 0.000010130 0.000066970 5 6 -0.007521123 0.000536200 0.001905911 6 1 -0.000008060 -0.000006711 0.000014493 7 1 -0.000236367 0.000023142 -0.000036753 8 1 0.000138443 0.000107382 -0.000048709 9 6 0.007529200 -0.000800444 -0.001784764 10 1 0.000002926 0.000017096 0.000004647 11 1 0.000202647 0.000084946 -0.000005957 12 6 -0.000230037 0.000136487 -0.000017458 13 6 0.015867665 -0.001563139 -0.004116706 14 1 -0.000029878 -0.000015818 -0.000002093 15 1 -0.000020671 -0.000087390 0.000010631 16 1 -0.000049344 0.000001295 0.000005766 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867665 RMS 0.003680740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010558706 RMS 0.001343126 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.45D-05 DEPred=-5.96D-06 R= 2.43D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 2.4000D+00 9.3583D-02 Trust test= 2.43D+00 RLast= 3.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00802 0.01486 0.02092 0.02448 0.03097 Eigenvalues --- 0.03161 0.03679 0.03908 0.04094 0.04662 Eigenvalues --- 0.05112 0.05631 0.06417 0.07041 0.07163 Eigenvalues --- 0.07316 0.07589 0.08054 0.09067 0.09384 Eigenvalues --- 0.10505 0.12364 0.12623 0.13549 0.14611 Eigenvalues --- 0.15678 0.31657 0.33003 0.33884 0.34065 Eigenvalues --- 0.37221 0.37229 0.37233 0.37244 0.37279 Eigenvalues --- 0.37529 0.44470 0.46558 0.52435 0.55718 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.43304043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58037 -0.71866 0.19171 -0.06010 0.00668 Iteration 1 RMS(Cart)= 0.00143140 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 0.00001 -0.00005 0.00008 0.00003 2.03010 R2 2.02792 -0.00002 0.00011 -0.00016 -0.00005 2.02788 R3 2.62104 -0.00004 -0.00090 0.00011 -0.00078 2.62026 R4 4.15740 -0.01056 0.00000 0.00000 0.00000 4.15740 R5 4.91674 -0.00397 -0.00013 -0.00061 -0.00074 4.91600 R6 2.59850 -0.00028 0.00053 -0.00004 0.00050 2.59900 R7 2.03333 -0.00001 0.00006 -0.00010 -0.00005 2.03328 R8 2.02956 0.00042 -0.00011 0.00020 0.00009 2.02965 R9 2.02680 0.00042 0.00018 -0.00018 0.00001 2.02680 R10 4.21548 -0.00497 -0.00001 0.00000 0.00000 4.21548 R11 5.02846 -0.00206 -0.00323 -0.00398 -0.00721 5.02125 R12 5.35629 -0.00225 0.00519 0.00149 0.00667 5.36297 R13 2.02954 0.00002 -0.00005 0.00011 0.00006 2.02960 R14 2.02697 0.00000 0.00015 -0.00016 -0.00002 2.02695 R15 2.59844 0.00025 0.00040 -0.00010 0.00029 2.59874 R16 2.62044 0.00038 -0.00032 0.00010 -0.00022 2.62022 R17 2.03334 -0.00001 0.00006 -0.00006 0.00000 2.03334 R18 2.02982 0.00184 0.00020 0.00013 0.00033 2.03014 R19 2.02786 0.00001 0.00004 -0.00002 0.00002 2.02788 A1 2.00591 0.00013 -0.00067 0.00031 -0.00037 2.00554 A2 2.09090 -0.00004 0.00107 0.00039 0.00145 2.09236 A3 1.74035 -0.00090 -0.00287 -0.00075 -0.00362 1.73674 A4 1.52306 -0.00074 -0.00338 -0.00087 -0.00425 1.51881 A5 2.08614 -0.00040 0.00064 -0.00007 0.00057 2.08670 A6 1.64771 0.00015 -0.00037 0.00011 -0.00026 1.64745 A7 1.41580 -0.00055 -0.00016 0.00023 0.00007 1.41588 A8 1.74189 0.00134 0.00094 -0.00070 0.00024 1.74213 A9 2.16082 0.00187 0.00104 -0.00058 0.00046 2.16128 A10 2.13023 -0.00004 -0.00049 0.00047 -0.00003 2.13021 A11 2.05970 -0.00014 0.00054 -0.00057 -0.00003 2.05967 A12 2.06350 0.00018 -0.00065 0.00019 -0.00047 2.06303 A13 2.10083 0.00014 -0.00027 0.00009 -0.00018 2.10066 A14 2.09439 0.00033 0.00049 0.00003 0.00052 2.09492 A15 1.73118 -0.00116 0.00020 0.00017 0.00036 1.73154 A16 2.01095 -0.00061 -0.00025 0.00014 -0.00011 2.01084 A17 1.72667 0.00085 -0.00073 -0.00099 -0.00173 1.72495 A18 1.61895 0.00071 0.00060 0.00021 0.00081 1.61976 A19 1.24279 -0.00099 0.00119 0.00112 0.00231 1.24510 A20 1.34661 -0.00094 -0.00129 -0.00064 -0.00193 1.34468 A21 1.72128 0.00015 0.00057 0.00021 0.00077 1.72206 A22 1.62642 0.00037 -0.00035 -0.00072 -0.00107 1.62535 A23 1.72888 0.00014 0.00099 0.00006 0.00105 1.72992 A24 2.01140 0.00003 -0.00038 0.00002 -0.00037 2.01104 A25 2.10031 0.00009 -0.00011 -0.00002 -0.00013 2.10018 A26 2.09468 -0.00040 -0.00003 0.00019 0.00016 2.09484 A27 1.33066 -0.00049 0.00082 0.00105 0.00186 1.33253 A28 1.09537 -0.00041 -0.00130 -0.00039 -0.00169 1.09368 A29 1.88924 0.00032 0.00020 -0.00025 -0.00005 1.88918 A30 1.51133 0.00017 0.00009 0.00057 0.00067 1.51200 A31 2.13021 0.00032 0.00001 0.00042 0.00043 2.13064 A32 2.06329 0.00005 -0.00009 -0.00036 -0.00045 2.06284 A33 2.05957 -0.00038 -0.00021 -0.00006 -0.00027 2.05930 A34 1.73997 -0.00007 -0.00065 0.00028 -0.00037 1.73960 A35 1.64977 -0.00032 0.00009 0.00010 0.00020 1.64996 A36 2.09201 -0.00168 0.00019 0.00016 0.00035 2.09236 A37 2.08671 0.00002 0.00034 -0.00026 0.00007 2.08678 A38 2.00637 0.00062 -0.00018 0.00010 -0.00009 2.00628 D1 3.13688 0.00054 -0.00227 -0.00076 -0.00303 3.13385 D2 0.25969 0.00049 0.00045 -0.00115 -0.00070 0.25899 D3 -0.49411 -0.00012 -0.00012 0.00077 0.00065 -0.49346 D4 2.91189 -0.00017 0.00260 0.00038 0.00298 2.91486 D5 1.26528 0.00076 0.00020 0.00046 0.00066 1.26594 D6 -1.61191 0.00071 0.00292 0.00007 0.00298 -1.60893 D7 1.24320 0.00010 0.00086 0.00065 0.00150 1.24470 D8 -1.63400 0.00005 0.00358 0.00025 0.00383 -1.63017 D9 -3.09740 0.00020 -0.00195 -0.00020 -0.00215 -3.09955 D10 -0.98495 0.00012 -0.00171 -0.00039 -0.00210 -0.98705 D11 1.15705 0.00018 -0.00069 -0.00042 -0.00110 1.15594 D12 -3.01368 0.00011 -0.00044 -0.00061 -0.00105 -3.01474 D13 -0.95468 0.00029 -0.00143 -0.00024 -0.00167 -0.95635 D14 1.15778 0.00022 -0.00118 -0.00044 -0.00162 1.15616 D15 -3.11374 0.00006 0.00231 0.00091 0.00322 -3.11051 D16 0.45886 0.00060 0.00242 0.00020 0.00262 0.46149 D17 -1.26220 0.00038 0.00146 -0.00015 0.00132 -1.26088 D18 -0.23709 0.00007 -0.00025 0.00120 0.00095 -0.23614 D19 -2.94768 0.00060 -0.00013 0.00049 0.00036 -2.94732 D20 1.61444 0.00038 -0.00109 0.00014 -0.00095 1.61349 D21 1.48835 -0.00114 0.00000 -0.00024 -0.00024 1.48811 D22 -2.06468 -0.00144 0.00007 0.00041 0.00048 -2.06420 D23 -0.36566 -0.00035 0.00033 0.00018 0.00052 -0.36514 D24 -1.32090 0.00132 -0.00056 -0.00014 -0.00069 -1.32159 D25 2.23050 0.00166 -0.00044 -0.00080 -0.00123 2.22927 D26 0.46396 0.00045 0.00012 0.00019 0.00031 0.46427 D27 3.10968 0.00009 -0.00104 -0.00107 -0.00211 3.10757 D28 -1.14658 0.00022 -0.00143 -0.00116 -0.00259 -1.14917 D29 0.96665 -0.00008 -0.00137 -0.00112 -0.00249 0.96416 D30 -1.02770 0.00015 -0.00148 -0.00122 -0.00270 -1.03040 D31 0.99923 0.00028 -0.00187 -0.00131 -0.00318 0.99605 D32 3.11246 -0.00003 -0.00181 -0.00127 -0.00308 3.10938 D33 0.99801 -0.00022 -0.00171 -0.00117 -0.00288 0.99513 D34 3.02493 -0.00010 -0.00209 -0.00126 -0.00336 3.02158 D35 -1.14502 -0.00040 -0.00204 -0.00122 -0.00326 -1.14827 D36 0.85766 -0.00034 -0.00119 -0.00057 -0.00176 0.85590 D37 -0.95374 0.00030 -0.00103 -0.00085 -0.00188 -0.95563 D38 1.09366 0.00049 -0.00124 -0.00031 -0.00155 1.09211 D39 -3.12302 0.00018 -0.00141 -0.00020 -0.00161 -3.12464 D40 -0.35251 -0.00029 0.00026 0.00002 0.00028 -0.35223 D41 1.41176 0.00007 0.00066 -0.00010 0.00056 1.41232 D42 -2.13923 -0.00060 -0.00068 0.00035 -0.00033 -2.13956 D43 0.39754 0.00041 0.00029 0.00016 0.00045 0.39798 D44 -1.26652 0.00040 0.00080 0.00089 0.00169 -1.26483 D45 1.60851 0.00030 -0.00051 0.00091 0.00040 1.60891 D46 -1.44582 0.00011 -0.00100 -0.00012 -0.00112 -1.44695 D47 -3.10988 0.00009 -0.00049 0.00061 0.00012 -3.10976 D48 -0.23485 -0.00001 -0.00180 0.00063 -0.00117 -0.23601 D49 2.12610 0.00084 0.00047 -0.00061 -0.00014 2.12596 D50 0.46204 0.00082 0.00098 0.00013 0.00110 0.46314 D51 -2.94611 0.00072 -0.00033 0.00015 -0.00019 -2.94630 D52 0.06966 -0.00041 0.00103 0.00054 0.00158 0.07124 D53 1.93478 0.00226 0.00050 0.00030 0.00080 1.93558 D54 -1.69115 0.00001 0.00122 0.00032 0.00155 -1.68961 D55 1.26982 -0.00069 -0.00040 -0.00001 -0.00041 1.26941 D56 3.13493 0.00199 -0.00093 -0.00025 -0.00118 3.13375 D57 -0.49100 -0.00027 -0.00021 -0.00023 -0.00044 -0.49144 D58 -1.60576 -0.00066 0.00089 0.00002 0.00091 -1.60486 D59 0.25935 0.00202 0.00036 -0.00022 0.00013 0.25948 D60 2.91660 -0.00024 0.00107 -0.00020 0.00088 2.91748 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-2.365707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879090 -3.854595 0.416293 2 1 0 -0.921461 -4.777150 -0.132509 3 1 0 -0.545794 -3.947851 1.432055 4 6 0 -0.691514 -2.657626 -0.258011 5 6 0 -0.639303 -1.450354 0.398723 6 1 0 -0.834458 -2.650623 -1.324416 7 1 0 -0.521375 -0.536689 -0.153438 8 1 0 -0.322529 -1.409552 1.422601 9 6 0 -2.793086 -1.246325 0.942570 10 1 0 -2.736183 -0.320830 1.484538 11 1 0 -3.103652 -1.158666 -0.080352 12 6 0 -2.961935 -2.434783 1.613550 13 6 0 -3.002962 -3.653551 0.953653 14 1 0 -2.813924 -2.442313 2.679291 15 1 0 -3.129249 -4.561532 1.513791 16 1 0 -3.351386 -3.695091 -0.060467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074285 0.000000 3 H 1.073106 1.810173 0.000000 4 C 1.386580 2.135652 2.131253 0.000000 5 C 2.416233 3.380739 2.704443 1.375330 0.000000 6 H 2.116981 2.439330 3.060108 1.075966 2.109014 7 H 3.385417 4.259345 3.761703 2.130318 1.074045 8 H 2.701971 3.757366 2.548116 2.125628 1.072538 9 C 3.277715 4.138297 3.547980 2.801744 2.230735 10 H 4.132485 5.076105 4.237433 3.560585 2.617579 11 H 3.530349 4.225885 4.075484 2.845497 2.527372 12 C 2.790615 3.563557 2.856581 2.950798 2.799914 13 C 2.200001 2.602857 2.520547 2.793347 3.278552 14 H 3.295343 4.115714 2.994438 3.630252 3.303627 15 H 2.601437 2.762448 2.656601 3.564645 4.137951 16 H 2.522893 2.660935 3.187924 2.861866 3.550365 6 7 8 9 10 6 H 0.000000 7 H 2.436786 0.000000 8 H 3.057520 1.812547 0.000000 9 C 3.308701 2.620208 2.522048 0.000000 10 H 4.115181 2.763138 2.648561 1.074015 0.000000 11 H 2.987118 2.657132 3.171192 1.072616 1.812701 12 C 3.633784 3.561086 2.837961 1.375192 2.129883 13 C 3.301193 4.135063 3.527061 2.416383 3.385268 14 H 4.471169 4.112364 2.975384 2.108796 2.436015 15 H 4.119837 5.077403 4.221489 3.380813 4.258980 16 H 3.003898 4.241828 4.073960 2.704484 3.761802 11 12 13 14 15 11 H 0.000000 12 C 2.125526 0.000000 13 C 2.702547 1.386558 0.000000 14 H 3.057339 1.075997 2.116757 0.000000 15 H 3.757851 2.135652 1.074305 2.439039 0.000000 16 H 2.548572 2.131286 1.073110 3.060163 1.810623 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 -1.069162 -1.210600 -0.251109 2 1 0 -1.361540 -2.130159 0.221135 3 1 0 -0.905110 -1.278257 -1.309440 4 6 0 -1.443929 0.002181 0.306849 5 6 0 -1.086679 1.205566 -0.255083 6 1 0 -1.806829 0.001754 1.319769 7 1 0 -1.367621 2.129178 0.215644 8 1 0 -0.892994 1.269830 -1.308029 9 6 0 1.084793 1.207469 0.255683 10 1 0 1.361429 2.131331 -0.217034 11 1 0 0.896882 1.271685 1.309757 12 6 0 1.442190 0.004906 -0.307577 13 6 0 1.072630 -1.208880 0.251612 14 1 0 1.800261 0.005279 -1.322247 15 1 0 1.365107 -2.127645 -0.222160 16 1 0 0.911351 -1.276846 1.310354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594330 3.6333144 2.3179560 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 227.3765644055 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000021 -0.000962 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614630203 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0022 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 -0.015577059 0.001264851 0.004076607 2 1 -0.000026535 0.000028934 -0.000019504 3 1 0.000060270 0.000018539 -0.000014592 4 6 -0.000116653 0.000289764 0.000031395 5 6 -0.007662416 0.000545201 0.001895782 6 1 0.000032730 -0.000026350 -0.000017371 7 1 -0.000121288 -0.000029409 -0.000026414 8 1 0.000109109 0.000057434 -0.000034756 9 6 0.007557643 -0.000820397 -0.001880033 10 1 0.000033511 -0.000009740 0.000010604 11 1 0.000150755 0.000053495 -0.000011131 12 6 -0.000057748 0.000156300 0.000036180 13 6 0.015743246 -0.001559465 -0.004042142 14 1 -0.000074111 -0.000018199 0.000018797 15 1 -0.000026088 0.000047535 -0.000025851 16 1 -0.000025365 0.000001508 0.000002429 ------------------------------------------------------------------- Cartesian Forces: Max 0.015743246 RMS 0.003684481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010483031 RMS 0.001338309 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -3.40D-06 DEPred=-2.37D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 2.4000D+00 5.5677D-02 Trust test= 1.44D+00 RLast= 1.86D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00670 0.01323 0.01990 0.02303 0.02891 Eigenvalues --- 0.03065 0.03571 0.03864 0.04004 0.04691 Eigenvalues --- 0.05111 0.05685 0.06267 0.06948 0.07202 Eigenvalues --- 0.07346 0.07604 0.08073 0.09246 0.09796 Eigenvalues --- 0.10777 0.12369 0.12750 0.13802 0.14987 Eigenvalues --- 0.15666 0.31648 0.33085 0.33785 0.34115 Eigenvalues --- 0.37214 0.37228 0.37237 0.37244 0.37306 Eigenvalues --- 0.37525 0.44546 0.46320 0.53537 0.55687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.95542782D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78720 -0.97651 0.16107 0.04091 -0.01267 Iteration 1 RMS(Cart)= 0.00096180 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 -0.00001 0.00004 -0.00011 -0.00006 2.03004 R2 2.02788 0.00000 -0.00008 0.00009 0.00002 2.02789 R3 2.62026 0.00010 -0.00005 0.00005 0.00000 2.62026 R4 4.15740 -0.01048 0.00000 0.00000 0.00000 4.15740 R5 4.91600 -0.00397 -0.00030 0.00038 0.00008 4.91609 R6 2.59900 -0.00039 -0.00002 -0.00023 -0.00026 2.59874 R7 2.03328 0.00001 -0.00003 0.00008 0.00005 2.03333 R8 2.02965 0.00037 0.00016 -0.00020 -0.00005 2.02960 R9 2.02680 0.00044 -0.00001 0.00006 0.00005 2.02685 R10 4.21548 -0.00504 0.00000 0.00000 0.00000 4.21548 R11 5.02125 -0.00204 -0.00374 -0.00273 -0.00647 5.01478 R12 5.36297 -0.00230 0.00330 0.00127 0.00457 5.36754 R13 2.02960 0.00000 0.00006 -0.00006 0.00000 2.02960 R14 2.02695 0.00002 -0.00004 0.00002 -0.00002 2.02693 R15 2.59874 0.00024 0.00000 -0.00009 -0.00009 2.59865 R16 2.62022 0.00035 0.00021 -0.00005 0.00017 2.62038 R17 2.03334 0.00001 -0.00002 0.00007 0.00005 2.03339 R18 2.03014 0.00174 0.00013 -0.00017 -0.00003 2.03011 R19 2.02788 0.00001 0.00002 0.00002 0.00003 2.02791 A1 2.00554 0.00017 -0.00001 0.00018 0.00018 2.00571 A2 2.09236 -0.00010 0.00049 -0.00023 0.00025 2.09261 A3 1.73674 -0.00078 -0.00161 0.00001 -0.00160 1.73513 A4 1.51881 -0.00059 -0.00167 -0.00002 -0.00168 1.51712 A5 2.08670 -0.00041 0.00033 0.00002 0.00035 2.08705 A6 1.64745 0.00018 0.00020 0.00032 0.00052 1.64797 A7 1.41588 -0.00051 0.00019 0.00051 0.00070 1.41658 A8 1.74213 0.00129 -0.00033 -0.00024 -0.00057 1.74156 A9 2.16128 0.00180 -0.00025 -0.00032 -0.00057 2.16071 A10 2.13021 -0.00004 0.00036 -0.00021 0.00015 2.13036 A11 2.05967 -0.00015 -0.00036 0.00015 -0.00020 2.05947 A12 2.06303 0.00020 -0.00013 0.00014 0.00001 2.06304 A13 2.10066 0.00010 -0.00013 -0.00024 -0.00038 2.10028 A14 2.09492 0.00034 0.00039 0.00018 0.00057 2.09548 A15 1.73154 -0.00115 0.00032 -0.00007 0.00025 1.73179 A16 2.01084 -0.00060 -0.00021 0.00019 -0.00003 2.01082 A17 1.72495 0.00089 -0.00080 -0.00042 -0.00122 1.72372 A18 1.61976 0.00071 0.00037 0.00023 0.00060 1.62036 A19 1.24510 -0.00101 0.00112 0.00062 0.00174 1.24683 A20 1.34468 -0.00093 -0.00105 -0.00039 -0.00143 1.34324 A21 1.72206 0.00014 0.00016 0.00001 0.00017 1.72222 A22 1.62535 0.00037 -0.00064 -0.00071 -0.00135 1.62400 A23 1.72992 0.00016 0.00047 0.00023 0.00070 1.73062 A24 2.01104 0.00005 -0.00014 0.00002 -0.00012 2.01091 A25 2.10018 0.00007 -0.00005 -0.00016 -0.00021 2.09997 A26 2.09484 -0.00040 0.00018 0.00033 0.00051 2.09536 A27 1.33253 -0.00051 0.00108 0.00083 0.00192 1.33444 A28 1.09368 -0.00041 -0.00085 -0.00026 -0.00112 1.09256 A29 1.88918 0.00033 -0.00037 -0.00017 -0.00054 1.88864 A30 1.51200 0.00019 0.00057 0.00066 0.00123 1.51323 A31 2.13064 0.00030 0.00026 -0.00012 0.00013 2.13077 A32 2.06284 0.00008 -0.00016 0.00009 -0.00007 2.06276 A33 2.05930 -0.00038 -0.00028 0.00010 -0.00017 2.05913 A34 1.73960 -0.00007 0.00034 -0.00004 0.00030 1.73990 A35 1.64996 -0.00032 0.00027 -0.00001 0.00027 1.65023 A36 2.09236 -0.00169 -0.00001 -0.00019 -0.00019 2.09217 A37 2.08678 0.00002 -0.00007 0.00007 0.00000 2.08678 A38 2.00628 0.00063 -0.00011 0.00002 -0.00009 2.00619 D1 3.13385 0.00063 -0.00177 0.00040 -0.00137 3.13248 D2 0.25899 0.00054 -0.00117 0.00000 -0.00117 0.25781 D3 -0.49346 -0.00011 0.00009 0.00039 0.00048 -0.49297 D4 2.91486 -0.00021 0.00069 -0.00001 0.00068 2.91554 D5 1.26594 0.00077 0.00022 0.00063 0.00085 1.26678 D6 -1.60893 0.00067 0.00082 0.00022 0.00104 -1.60789 D7 1.24470 0.00011 0.00044 0.00090 0.00133 1.24603 D8 -1.63017 0.00001 0.00104 0.00049 0.00153 -1.62864 D9 -3.09955 0.00024 -0.00033 -0.00033 -0.00066 -3.10021 D10 -0.98705 0.00017 -0.00026 -0.00027 -0.00054 -0.98759 D11 1.15594 0.00016 -0.00010 -0.00059 -0.00069 1.15525 D12 -3.01474 0.00009 -0.00004 -0.00053 -0.00057 -3.01531 D13 -0.95635 0.00029 -0.00042 -0.00065 -0.00107 -0.95742 D14 1.15616 0.00021 -0.00036 -0.00059 -0.00095 1.15521 D15 -3.11051 0.00000 0.00119 0.00044 0.00163 -3.10889 D16 0.46149 0.00057 0.00113 0.00007 0.00120 0.46269 D17 -1.26088 0.00035 0.00039 -0.00020 0.00019 -1.26069 D18 -0.23614 0.00004 0.00056 0.00085 0.00140 -0.23474 D19 -2.94732 0.00062 0.00049 0.00048 0.00097 -2.94635 D20 1.61349 0.00040 -0.00024 0.00021 -0.00003 1.61345 D21 1.48811 -0.00112 0.00009 -0.00037 -0.00027 1.48784 D22 -2.06420 -0.00146 0.00030 -0.00002 0.00028 -2.06392 D23 -0.36514 -0.00035 0.00028 0.00007 0.00035 -0.36479 D24 -1.32159 0.00130 -0.00048 -0.00009 -0.00057 -1.32216 D25 2.22927 0.00170 -0.00055 -0.00033 -0.00089 2.22839 D26 0.46427 0.00044 0.00019 0.00000 0.00019 0.46446 D27 3.10757 0.00010 -0.00118 -0.00036 -0.00155 3.10602 D28 -1.14917 0.00024 -0.00144 -0.00048 -0.00191 -1.15109 D29 0.96416 -0.00005 -0.00132 -0.00026 -0.00157 0.96259 D30 -1.03040 0.00014 -0.00146 -0.00076 -0.00223 -1.03262 D31 0.99605 0.00028 -0.00172 -0.00088 -0.00260 0.99345 D32 3.10938 -0.00001 -0.00160 -0.00066 -0.00225 3.10713 D33 0.99513 -0.00022 -0.00172 -0.00058 -0.00230 0.99284 D34 3.02158 -0.00008 -0.00197 -0.00069 -0.00266 3.01891 D35 -1.14827 -0.00037 -0.00185 -0.00047 -0.00232 -1.15060 D36 0.85590 -0.00034 -0.00098 -0.00038 -0.00136 0.85454 D37 -0.95563 0.00033 -0.00114 -0.00022 -0.00135 -0.95698 D38 1.09211 0.00048 -0.00078 -0.00031 -0.00110 1.09101 D39 -3.12464 0.00019 -0.00092 0.00000 -0.00092 -3.12556 D40 -0.35223 -0.00028 0.00016 0.00010 0.00026 -0.35197 D41 1.41232 0.00007 0.00000 -0.00024 -0.00024 1.41208 D42 -2.13956 -0.00062 -0.00004 0.00020 0.00016 -2.13940 D43 0.39798 0.00042 0.00027 0.00005 0.00032 0.39830 D44 -1.26483 0.00038 0.00135 0.00036 0.00172 -1.26312 D45 1.60891 0.00030 0.00052 0.00068 0.00120 1.61011 D46 -1.44695 0.00013 -0.00022 -0.00005 -0.00027 -1.44722 D47 -3.10976 0.00009 0.00087 0.00026 0.00113 -3.10863 D48 -0.23601 0.00001 0.00003 0.00058 0.00061 -0.23540 D49 2.12596 0.00086 -0.00015 -0.00056 -0.00072 2.12524 D50 0.46314 0.00082 0.00093 -0.00025 0.00068 0.46382 D51 -2.94630 0.00074 0.00010 0.00007 0.00016 -2.94613 D52 0.07124 -0.00039 0.00071 0.00043 0.00114 0.07238 D53 1.93558 0.00228 0.00066 0.00068 0.00135 1.93693 D54 -1.68961 0.00003 0.00020 0.00045 0.00065 -1.68896 D55 1.26941 -0.00066 -0.00048 0.00002 -0.00046 1.26895 D56 3.13375 0.00200 -0.00052 0.00027 -0.00026 3.13349 D57 -0.49144 -0.00025 -0.00099 0.00003 -0.00096 -0.49240 D58 -1.60486 -0.00065 0.00034 -0.00030 0.00004 -1.60481 D59 0.25948 0.00201 0.00030 -0.00005 0.00025 0.25973 D60 2.91748 -0.00024 -0.00017 -0.00028 -0.00045 2.91703 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003697 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-7.678743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878490 -3.854595 0.417003 2 1 0 -0.922108 -4.777352 -0.131295 3 1 0 -0.545331 -3.947580 1.432843 4 6 0 -0.691475 -2.657839 -0.257834 5 6 0 -0.639330 -1.450320 0.398166 6 1 0 -0.835033 -2.651460 -1.324187 7 1 0 -0.523332 -0.537029 -0.154972 8 1 0 -0.321203 -1.408150 1.421597 9 6 0 -2.792781 -1.246253 0.943317 10 1 0 -2.735542 -0.321275 1.486137 11 1 0 -3.102434 -1.157312 -0.079762 12 6 0 -2.962505 -2.435036 1.613401 13 6 0 -3.002735 -3.653604 0.952899 14 1 0 -2.815364 -2.443185 2.679284 15 1 0 -3.129530 -4.561710 1.512683 16 1 0 -3.350711 -3.694833 -0.061405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.073114 1.810252 0.000000 4 C 1.386580 2.135776 2.131474 0.000000 5 C 2.416214 3.380745 2.704755 1.375193 0.000000 6 H 2.116876 2.439261 3.060241 1.075992 2.108919 7 H 3.385194 4.259099 3.762114 2.129950 1.074019 8 H 2.702753 3.758202 2.549326 2.125867 1.072564 9 C 3.277951 4.137979 3.547934 2.801932 2.230737 10 H 4.132317 5.075555 4.236739 3.560783 2.617734 11 H 3.531011 4.226248 4.075825 2.845349 2.526094 12 C 2.790991 3.562812 2.857118 2.951057 2.800644 13 C 2.199999 2.601403 2.521033 2.792730 3.278395 14 H 3.295675 4.114865 2.994974 3.630929 3.305209 15 H 2.601481 2.760775 2.657370 3.564206 4.138114 16 H 2.523148 2.659859 3.188545 2.861028 3.549737 6 7 8 9 10 6 H 0.000000 7 H 2.436194 0.000000 8 H 3.057641 1.812534 0.000000 9 C 3.308921 2.619091 2.522630 0.000000 10 H 4.115777 2.762909 2.648490 1.074018 0.000000 11 H 2.987002 2.653709 3.170527 1.072607 1.812624 12 C 3.633511 3.560778 2.840380 1.375145 2.129717 13 C 3.299749 4.133746 3.528789 2.416508 3.385284 14 H 4.471339 4.113375 2.978912 2.108729 2.435668 15 H 4.118447 5.076554 4.223734 3.380803 4.258781 16 H 3.001980 4.239641 4.075062 2.704865 3.762208 11 12 13 14 15 11 H 0.000000 12 C 2.125785 0.000000 13 C 2.703295 1.386646 0.000000 14 H 3.057486 1.076023 2.116749 0.000000 15 H 3.758529 2.135599 1.074287 2.438812 0.000000 16 H 2.549704 2.131377 1.073126 3.060163 1.810567 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 -1.069635 -1.210242 -0.251899 2 1 0 -1.360906 -2.130040 0.220485 3 1 0 -0.905473 -1.277697 -1.310235 4 6 0 -1.443834 0.002380 0.306784 5 6 0 -1.086566 1.205912 -0.254490 6 1 0 -1.806170 0.001379 1.319933 7 1 0 -1.366025 2.129055 0.217978 8 1 0 -0.894202 1.271603 -1.307616 9 6 0 1.085241 1.207333 0.254861 10 1 0 1.362139 2.130630 -0.218810 11 1 0 0.896626 1.272971 1.308713 12 6 0 1.442641 0.004271 -0.307218 13 6 0 1.071835 -1.209136 0.252186 14 1 0 1.801443 0.003844 -1.321656 15 1 0 1.364332 -2.128151 -0.221048 16 1 0 0.910137 -1.276697 1.310907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593045 3.6331980 2.3177899 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 227.3741676074 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000008 0.000144 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614631748 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0022 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 -0.015757252 0.001260839 0.004081495 2 1 0.000077843 0.000018578 -0.000044125 3 1 0.000066482 0.000032951 -0.000025924 4 6 -0.000102826 0.000176007 0.000000574 5 6 -0.007630026 0.000672816 0.001924439 6 1 0.000014699 -0.000015866 0.000002859 7 1 -0.000050121 -0.000003390 -0.000019003 8 1 0.000059867 0.000017180 -0.000041085 9 6 0.007547435 -0.000773779 -0.001902397 10 1 0.000020976 0.000000894 0.000004946 11 1 0.000100906 0.000016273 0.000003316 12 6 0.000050960 0.000089711 0.000022131 13 6 0.015697349 -0.001510690 -0.003991042 14 1 -0.000073148 -0.000012260 0.000002115 15 1 -0.000029577 0.000026373 -0.000019500 16 1 0.000006433 0.000004363 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.015757252 RMS 0.003693481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010505105 RMS 0.001340667 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.55D-06 DEPred=-7.68D-07 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 2.4000D+00 3.9126D-02 Trust test= 2.01D+00 RLast= 1.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00500 0.01157 0.01869 0.02242 0.02722 Eigenvalues --- 0.03091 0.03515 0.03881 0.04066 0.04689 Eigenvalues --- 0.05077 0.05588 0.06252 0.06928 0.07263 Eigenvalues --- 0.07545 0.07706 0.08084 0.09101 0.10090 Eigenvalues --- 0.10845 0.12297 0.12648 0.13392 0.14743 Eigenvalues --- 0.15669 0.31659 0.33072 0.33788 0.34177 Eigenvalues --- 0.37211 0.37229 0.37237 0.37243 0.37337 Eigenvalues --- 0.37538 0.41196 0.46583 0.52777 0.55614 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.86524656D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02383 -1.11124 -0.04337 0.15978 -0.02900 Iteration 1 RMS(Cart)= 0.00100179 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 -0.00007 0.00005 -0.00002 2.03002 R2 2.02789 -0.00001 -0.00001 -0.00002 -0.00003 2.02786 R3 2.62026 0.00009 0.00023 0.00005 0.00028 2.62054 R4 4.15740 -0.01051 0.00000 0.00000 0.00000 4.15739 R5 4.91609 -0.00398 -0.00002 0.00059 0.00058 4.91667 R6 2.59874 -0.00030 -0.00038 0.00007 -0.00031 2.59843 R7 2.03333 0.00000 0.00004 -0.00005 -0.00001 2.03332 R8 2.02960 0.00037 -0.00003 0.00004 0.00001 2.02961 R9 2.02685 0.00043 0.00002 -0.00004 -0.00001 2.02684 R10 4.21548 -0.00504 0.00000 0.00000 0.00000 4.21548 R11 5.01478 -0.00200 -0.00493 -0.00162 -0.00654 5.00824 R12 5.36754 -0.00233 0.00325 0.00098 0.00423 5.37177 R13 2.02960 0.00000 0.00001 0.00002 0.00003 2.02963 R14 2.02693 0.00000 -0.00004 -0.00005 -0.00009 2.02684 R15 2.59865 0.00028 -0.00014 -0.00007 -0.00021 2.59844 R16 2.62038 0.00033 0.00018 0.00011 0.00028 2.62066 R17 2.03339 -0.00001 0.00003 -0.00005 -0.00002 2.03337 R18 2.03011 0.00176 -0.00015 0.00015 0.00000 2.03011 R19 2.02791 0.00000 0.00001 0.00000 0.00001 2.02792 A1 2.00571 0.00017 0.00043 -0.00012 0.00031 2.00603 A2 2.09261 -0.00012 -0.00010 -0.00002 -0.00012 2.09249 A3 1.73513 -0.00073 -0.00068 0.00043 -0.00024 1.73489 A4 1.51712 -0.00055 -0.00065 0.00024 -0.00041 1.51672 A5 2.08705 -0.00042 0.00016 -0.00023 -0.00006 2.08699 A6 1.64797 0.00018 0.00058 0.00040 0.00099 1.64896 A7 1.41658 -0.00051 0.00075 0.00060 0.00135 1.41793 A8 1.74156 0.00129 -0.00091 -0.00005 -0.00096 1.74059 A9 2.16071 0.00181 -0.00093 -0.00008 -0.00102 2.15969 A10 2.13036 -0.00003 0.00026 0.00009 0.00035 2.13071 A11 2.05947 -0.00014 -0.00033 -0.00001 -0.00034 2.05913 A12 2.06304 0.00019 0.00022 -0.00010 0.00012 2.06316 A13 2.10028 0.00012 -0.00035 0.00011 -0.00024 2.10004 A14 2.09548 0.00033 0.00037 -0.00002 0.00035 2.09583 A15 1.73179 -0.00117 0.00013 -0.00009 0.00004 1.73183 A16 2.01082 -0.00060 0.00003 0.00002 0.00005 2.01086 A17 1.72372 0.00090 -0.00087 -0.00018 -0.00105 1.72267 A18 1.62036 0.00070 0.00062 0.00002 0.00065 1.62101 A19 1.24683 -0.00103 0.00127 0.00022 0.00149 1.24833 A20 1.34324 -0.00092 -0.00119 -0.00019 -0.00139 1.34186 A21 1.72222 0.00014 0.00006 -0.00001 0.00006 1.72228 A22 1.62400 0.00039 -0.00108 -0.00056 -0.00164 1.62236 A23 1.73062 0.00015 0.00035 0.00028 0.00062 1.73125 A24 2.01091 0.00005 0.00001 -0.00004 -0.00003 2.01088 A25 2.09997 0.00007 -0.00022 0.00015 -0.00007 2.09989 A26 2.09536 -0.00041 0.00048 0.00000 0.00048 2.09584 A27 1.33444 -0.00051 0.00152 0.00060 0.00212 1.33656 A28 1.09256 -0.00041 -0.00066 -0.00032 -0.00098 1.09158 A29 1.88864 0.00035 -0.00060 0.00003 -0.00056 1.88808 A30 1.51323 0.00018 0.00120 0.00057 0.00177 1.51500 A31 2.13077 0.00031 0.00008 0.00007 0.00015 2.13092 A32 2.06276 0.00007 -0.00002 0.00003 0.00001 2.06277 A33 2.05913 -0.00038 -0.00007 -0.00002 -0.00009 2.05904 A34 1.73990 -0.00007 0.00045 -0.00014 0.00032 1.74022 A35 1.65023 -0.00033 0.00011 -0.00004 0.00007 1.65030 A36 2.09217 -0.00167 -0.00020 0.00006 -0.00014 2.09203 A37 2.08678 0.00002 -0.00007 -0.00003 -0.00011 2.08667 A38 2.00619 0.00062 0.00000 -0.00009 -0.00010 2.00609 D1 3.13248 0.00069 -0.00053 0.00079 0.00026 3.13274 D2 0.25781 0.00059 -0.00124 0.00092 -0.00032 0.25749 D3 -0.49297 -0.00012 0.00074 -0.00008 0.00066 -0.49231 D4 2.91554 -0.00022 0.00003 0.00005 0.00008 2.91563 D5 1.26678 0.00076 0.00092 0.00031 0.00122 1.26801 D6 -1.60789 0.00066 0.00022 0.00043 0.00065 -1.60724 D7 1.24603 0.00010 0.00127 0.00052 0.00179 1.24782 D8 -1.62864 0.00000 0.00057 0.00065 0.00121 -1.62742 D9 -3.10021 0.00025 -0.00015 -0.00042 -0.00057 -3.10078 D10 -0.98759 0.00017 -0.00011 -0.00049 -0.00060 -0.98819 D11 1.15525 0.00015 -0.00061 -0.00046 -0.00107 1.15418 D12 -3.01531 0.00008 -0.00058 -0.00053 -0.00110 -3.01641 D13 -0.95742 0.00029 -0.00075 -0.00032 -0.00106 -0.95849 D14 1.15521 0.00022 -0.00071 -0.00039 -0.00110 1.15411 D15 -3.10889 -0.00001 0.00070 0.00041 0.00111 -3.10777 D16 0.46269 0.00056 0.00054 0.00013 0.00067 0.46336 D17 -1.26069 0.00036 -0.00037 0.00016 -0.00021 -1.26090 D18 -0.23474 0.00004 0.00133 0.00029 0.00162 -0.23311 D19 -2.94635 0.00061 0.00117 0.00002 0.00118 -2.94517 D20 1.61345 0.00041 0.00025 0.00005 0.00030 1.61375 D21 1.48784 -0.00112 -0.00025 -0.00020 -0.00045 1.48739 D22 -2.06392 -0.00146 -0.00001 0.00005 0.00005 -2.06387 D23 -0.36479 -0.00035 0.00027 -0.00001 0.00027 -0.36453 D24 -1.32216 0.00133 -0.00045 0.00009 -0.00036 -1.32252 D25 2.22839 0.00171 -0.00051 -0.00020 -0.00071 2.22768 D26 0.46446 0.00045 0.00015 -0.00001 0.00014 0.46460 D27 3.10602 0.00010 -0.00123 -0.00024 -0.00147 3.10455 D28 -1.15109 0.00024 -0.00142 -0.00040 -0.00182 -1.15290 D29 0.96259 -0.00006 -0.00111 -0.00048 -0.00159 0.96100 D30 -1.03262 0.00015 -0.00180 -0.00021 -0.00202 -1.03464 D31 0.99345 0.00029 -0.00200 -0.00036 -0.00236 0.99109 D32 3.10713 -0.00001 -0.00169 -0.00045 -0.00214 3.10499 D33 0.99284 -0.00021 -0.00177 -0.00021 -0.00198 0.99086 D34 3.01891 -0.00006 -0.00196 -0.00036 -0.00233 3.01659 D35 -1.15060 -0.00037 -0.00165 -0.00045 -0.00210 -1.15270 D36 0.85454 -0.00034 -0.00106 -0.00009 -0.00114 0.85340 D37 -0.95698 0.00033 -0.00094 -0.00026 -0.00120 -0.95818 D38 1.09101 0.00049 -0.00067 -0.00023 -0.00090 1.09012 D39 -3.12556 0.00019 -0.00040 -0.00005 -0.00045 -3.12600 D40 -0.35197 -0.00028 0.00021 0.00000 0.00021 -0.35176 D41 1.41208 0.00007 -0.00025 -0.00028 -0.00053 1.41155 D42 -2.13940 -0.00062 0.00036 0.00002 0.00039 -2.13902 D43 0.39830 0.00042 0.00019 0.00007 0.00026 0.39856 D44 -1.26312 0.00036 0.00137 0.00025 0.00161 -1.26150 D45 1.61011 0.00030 0.00134 0.00057 0.00191 1.61202 D46 -1.44722 0.00013 -0.00004 -0.00015 -0.00019 -1.44741 D47 -3.10863 0.00007 0.00114 0.00002 0.00116 -3.10747 D48 -0.23540 0.00001 0.00111 0.00035 0.00146 -0.23395 D49 2.12524 0.00086 -0.00075 -0.00042 -0.00118 2.12407 D50 0.46382 0.00080 0.00043 -0.00025 0.00018 0.46400 D51 -2.94613 0.00075 0.00040 0.00008 0.00047 -2.94566 D52 0.07238 -0.00039 0.00088 0.00033 0.00122 0.07360 D53 1.93693 0.00228 0.00116 0.00064 0.00179 1.93872 D54 -1.68896 0.00004 0.00049 0.00047 0.00097 -1.68799 D55 1.26895 -0.00065 -0.00021 -0.00002 -0.00023 1.26871 D56 3.13349 0.00202 0.00006 0.00028 0.00034 3.13383 D57 -0.49240 -0.00022 -0.00060 0.00012 -0.00048 -0.49288 D58 -1.60481 -0.00066 -0.00019 -0.00035 -0.00054 -1.60536 D59 0.25973 0.00201 0.00009 -0.00005 0.00003 0.25976 D60 2.91703 -0.00023 -0.00058 -0.00021 -0.00079 2.91624 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003626 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-5.757178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878003 -3.854835 0.417744 2 1 0 -0.921582 -4.777689 -0.130376 3 1 0 -0.544466 -3.947225 1.433499 4 6 0 -0.691892 -2.658058 -0.257612 5 6 0 -0.639458 -1.450288 0.397555 6 1 0 -0.835932 -2.652450 -1.323902 7 1 0 -0.525205 -0.537338 -0.156516 8 1 0 -0.319876 -1.406992 1.420478 9 6 0 -2.792530 -1.246126 0.944177 10 1 0 -2.734787 -0.321597 1.487737 11 1 0 -3.101053 -1.156058 -0.079094 12 6 0 -2.962998 -2.435190 1.613343 13 6 0 -3.002584 -3.653606 0.952208 14 1 0 -2.817282 -2.443905 2.679409 15 1 0 -3.130335 -4.561839 1.511565 16 1 0 -3.349919 -3.694336 -0.062341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073099 1.810412 0.000000 4 C 1.386729 2.135833 2.131559 0.000000 5 C 2.416435 3.380813 2.704976 1.375028 0.000000 6 H 2.116797 2.438951 3.060173 1.075989 2.108840 7 H 3.385267 4.258917 3.762427 2.129662 1.074024 8 H 2.703501 3.758829 2.550176 2.125923 1.072557 9 C 3.278400 4.138484 3.548121 2.801879 2.230739 10 H 4.132349 5.075703 4.236228 3.560718 2.617794 11 H 3.531600 4.227166 4.076112 2.844632 2.524523 12 C 2.791426 3.563038 2.857953 2.950943 2.801251 13 C 2.199998 2.601177 2.521944 2.791787 3.278203 14 H 3.296462 4.115231 2.996324 3.631699 3.307121 15 H 2.601788 2.760644 2.659053 3.563758 4.138506 16 H 2.523214 2.659907 3.189366 2.859564 3.548782 6 7 8 9 10 6 H 0.000000 7 H 2.435783 0.000000 8 H 3.057629 1.812558 0.000000 9 C 3.309109 2.618142 2.523243 0.000000 10 H 4.116289 2.762673 2.648472 1.074033 0.000000 11 H 2.986555 2.650246 3.169642 1.072559 1.812577 12 C 3.633045 3.560489 2.842619 1.375033 2.129585 13 C 3.298086 4.132530 3.530364 2.416640 3.385379 14 H 4.471659 4.114740 2.982807 2.108629 2.435381 15 H 4.117029 5.076004 4.226114 3.380828 4.258719 16 H 2.999532 4.237277 4.075764 2.705086 3.762512 11 12 13 14 15 11 H 0.000000 12 C 2.125930 0.000000 13 C 2.703890 1.386796 0.000000 14 H 3.057517 1.076014 2.116822 0.000000 15 H 3.759042 2.135649 1.074285 2.438751 0.000000 16 H 2.550503 2.131448 1.073131 3.060143 1.810514 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 -1.070775 -1.209514 -0.252722 2 1 0 -1.362761 -2.129156 0.219503 3 1 0 -0.906994 -1.276497 -1.311132 4 6 0 -1.443411 0.003366 0.306815 5 6 0 -1.085772 1.206874 -0.253869 6 1 0 -1.805355 0.001871 1.320100 7 1 0 -1.363385 2.129761 0.220197 8 1 0 -0.894783 1.273646 -1.307169 9 6 0 1.086385 1.206641 0.253998 10 1 0 1.363896 2.129296 -0.220598 11 1 0 0.896838 1.273683 1.307544 12 6 0 1.443006 0.002932 -0.306912 13 6 0 1.070357 -1.209945 0.252790 14 1 0 1.803100 0.001491 -1.320883 15 1 0 1.362735 -2.129422 -0.219614 16 1 0 0.907971 -1.276793 1.311455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589157 3.6332980 2.3176483 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 227.3712523538 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000008 0.000416 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614632745 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0022 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 -0.015887878 0.001414360 0.004030770 2 1 0.000100747 0.000009807 -0.000031040 3 1 0.000047640 0.000014811 -0.000007352 4 6 -0.000001155 0.000016917 -0.000025361 5 6 -0.007568170 0.000736719 0.001916996 6 1 -0.000019829 0.000008977 0.000000304 7 1 0.000003324 -0.000002455 -0.000005655 8 1 0.000010084 -0.000000573 -0.000019885 9 6 0.007539754 -0.000728083 -0.001905957 10 1 -0.000004523 -0.000002091 -0.000002661 11 1 0.000038517 -0.000005328 -0.000003961 12 6 0.000068995 0.000010321 0.000021885 13 6 0.015715158 -0.001480264 -0.003951840 14 1 -0.000040102 -0.000013244 0.000002308 15 1 -0.000023913 0.000020617 -0.000016567 16 1 0.000021351 -0.000000492 -0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.015887878 RMS 0.003702415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010549201 RMS 0.001343727 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.97D-07 DEPred=-5.76D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.28D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00424 0.01119 0.01976 0.02186 0.02579 Eigenvalues --- 0.03115 0.03338 0.03899 0.04075 0.04604 Eigenvalues --- 0.05027 0.05436 0.06343 0.06892 0.07263 Eigenvalues --- 0.07574 0.07897 0.08020 0.08474 0.09510 Eigenvalues --- 0.10134 0.12212 0.12616 0.13291 0.14344 Eigenvalues --- 0.15674 0.31679 0.32986 0.33826 0.34146 Eigenvalues --- 0.37216 0.37230 0.37240 0.37247 0.37359 Eigenvalues --- 0.37550 0.41302 0.46622 0.52316 0.55608 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.76205610D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22331 -1.79964 0.17239 0.60166 -0.19772 Iteration 1 RMS(Cart)= 0.00065608 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 -0.00001 0.00003 0.00001 2.03004 R2 2.02786 0.00001 0.00001 0.00002 0.00003 2.02789 R3 2.62054 0.00001 0.00017 0.00005 0.00022 2.62076 R4 4.15739 -0.01055 0.00000 0.00000 0.00000 4.15739 R5 4.91667 -0.00399 0.00072 0.00017 0.00089 4.91756 R6 2.59843 -0.00026 -0.00009 -0.00003 -0.00012 2.59830 R7 2.03332 0.00000 -0.00002 0.00002 0.00001 2.03333 R8 2.02961 0.00036 -0.00007 0.00006 -0.00001 2.02961 R9 2.02684 0.00043 -0.00001 -0.00001 -0.00002 2.02682 R10 4.21548 -0.00501 0.00000 0.00000 0.00000 4.21549 R11 5.00824 -0.00194 -0.00288 -0.00016 -0.00304 5.00520 R12 5.37177 -0.00234 0.00192 0.00018 0.00209 5.37386 R13 2.02963 0.00000 -0.00001 0.00000 -0.00001 2.02962 R14 2.02684 0.00001 -0.00006 0.00001 -0.00005 2.02679 R15 2.59844 0.00031 -0.00011 -0.00003 -0.00014 2.59830 R16 2.62066 0.00027 0.00004 0.00008 0.00011 2.62078 R17 2.03337 0.00000 -0.00003 0.00000 -0.00002 2.03335 R18 2.03011 0.00176 -0.00002 -0.00003 -0.00005 2.03005 R19 2.02792 -0.00001 -0.00001 -0.00001 -0.00002 2.02790 A1 2.00603 0.00016 0.00018 -0.00013 0.00004 2.00606 A2 2.09249 -0.00013 -0.00032 -0.00005 -0.00037 2.09213 A3 1.73489 -0.00073 0.00091 0.00016 0.00107 1.73596 A4 1.51672 -0.00056 0.00066 0.00013 0.00079 1.51751 A5 2.08699 -0.00041 -0.00034 0.00002 -0.00032 2.08667 A6 1.64896 0.00015 0.00070 0.00014 0.00085 1.64980 A7 1.41793 -0.00053 0.00113 0.00016 0.00129 1.41922 A8 1.74059 0.00134 -0.00052 0.00005 -0.00046 1.74013 A9 2.15969 0.00186 -0.00060 0.00003 -0.00058 2.15912 A10 2.13071 -0.00006 0.00005 0.00001 0.00007 2.13078 A11 2.05913 -0.00011 0.00000 -0.00003 -0.00003 2.05910 A12 2.06316 0.00019 0.00009 -0.00008 0.00001 2.06316 A13 2.10004 0.00012 -0.00006 -0.00002 -0.00008 2.09996 A14 2.09583 0.00033 -0.00003 0.00008 0.00005 2.09588 A15 1.73183 -0.00117 -0.00024 0.00011 -0.00013 1.73170 A16 2.01086 -0.00060 0.00015 -0.00008 0.00006 2.01093 A17 1.72267 0.00091 -0.00030 0.00005 -0.00025 1.72242 A18 1.62101 0.00069 0.00044 -0.00013 0.00031 1.62132 A19 1.24833 -0.00103 0.00048 -0.00005 0.00043 1.24876 A20 1.34186 -0.00090 -0.00063 0.00003 -0.00060 1.34126 A21 1.72228 0.00014 0.00004 0.00007 0.00011 1.72239 A22 1.62236 0.00039 -0.00092 -0.00013 -0.00105 1.62131 A23 1.73125 0.00014 0.00029 0.00012 0.00040 1.73165 A24 2.01088 0.00005 0.00004 -0.00002 0.00002 2.01090 A25 2.09989 0.00007 0.00003 0.00004 0.00006 2.09996 A26 2.09584 -0.00040 0.00017 -0.00005 0.00012 2.09595 A27 1.33656 -0.00053 0.00105 0.00013 0.00118 1.33774 A28 1.09158 -0.00041 -0.00034 -0.00015 -0.00050 1.09109 A29 1.88808 0.00036 -0.00013 -0.00004 -0.00018 1.88790 A30 1.51500 0.00017 0.00117 0.00018 0.00136 1.51636 A31 2.13092 0.00032 -0.00002 -0.00007 -0.00010 2.13082 A32 2.06277 0.00006 0.00011 0.00014 0.00024 2.06301 A33 2.05904 -0.00038 0.00012 -0.00008 0.00004 2.05908 A34 1.74022 -0.00008 -0.00012 0.00005 -0.00007 1.74015 A35 1.65030 -0.00034 -0.00024 0.00002 -0.00022 1.65008 A36 2.09203 -0.00168 0.00002 -0.00003 -0.00001 2.09202 A37 2.08667 0.00003 -0.00003 -0.00001 -0.00004 2.08663 A38 2.00609 0.00061 -0.00003 -0.00005 -0.00007 2.00602 D1 3.13274 0.00070 0.00165 0.00007 0.00171 3.13445 D2 0.25749 0.00062 0.00102 0.00052 0.00154 0.25903 D3 -0.49231 -0.00013 0.00057 -0.00035 0.00023 -0.49208 D4 2.91563 -0.00021 -0.00006 0.00010 0.00005 2.91568 D5 1.26801 0.00075 0.00099 -0.00014 0.00086 1.26886 D6 -1.60724 0.00067 0.00037 0.00031 0.00068 -1.60656 D7 1.24782 0.00009 0.00145 -0.00009 0.00137 1.24919 D8 -1.62742 0.00002 0.00083 0.00036 0.00119 -1.62623 D9 -3.10078 0.00023 -0.00059 -0.00009 -0.00068 -3.10147 D10 -0.98819 0.00016 -0.00071 -0.00008 -0.00079 -0.98898 D11 1.15418 0.00015 -0.00108 -0.00001 -0.00109 1.15309 D12 -3.01641 0.00008 -0.00119 0.00000 -0.00120 -3.01761 D13 -0.95849 0.00028 -0.00080 -0.00008 -0.00088 -0.95936 D14 1.15411 0.00021 -0.00091 -0.00007 -0.00098 1.15312 D15 -3.10777 0.00001 0.00022 0.00011 0.00033 -3.10744 D16 0.46336 0.00056 0.00004 0.00017 0.00021 0.46357 D17 -1.26090 0.00038 -0.00033 0.00024 -0.00008 -1.26099 D18 -0.23311 0.00004 0.00083 -0.00033 0.00050 -0.23261 D19 -2.94517 0.00060 0.00066 -0.00027 0.00039 -2.94478 D20 1.61375 0.00042 0.00029 -0.00020 0.00009 1.61384 D21 1.48739 -0.00112 -0.00046 0.00015 -0.00031 1.48709 D22 -2.06387 -0.00144 -0.00033 0.00013 -0.00019 -2.06406 D23 -0.36453 -0.00035 0.00005 -0.00001 0.00004 -0.36449 D24 -1.32252 0.00135 0.00002 -0.00005 -0.00004 -1.32256 D25 2.22768 0.00172 -0.00011 -0.00001 -0.00012 2.22756 D26 0.46460 0.00045 0.00000 0.00001 0.00001 0.46461 D27 3.10455 0.00010 -0.00052 -0.00003 -0.00055 3.10400 D28 -1.15290 0.00025 -0.00065 -0.00007 -0.00072 -1.15362 D29 0.96100 -0.00006 -0.00064 -0.00013 -0.00076 0.96024 D30 -1.03464 0.00015 -0.00074 -0.00001 -0.00074 -1.03538 D31 0.99109 0.00030 -0.00087 -0.00004 -0.00091 0.99018 D32 3.10499 0.00000 -0.00086 -0.00010 -0.00096 3.10403 D33 0.99086 -0.00020 -0.00054 -0.00011 -0.00065 0.99021 D34 3.01659 -0.00006 -0.00067 -0.00014 -0.00082 3.01577 D35 -1.15270 -0.00036 -0.00066 -0.00020 -0.00086 -1.15356 D36 0.85340 -0.00034 -0.00035 -0.00001 -0.00037 0.85303 D37 -0.95818 0.00033 -0.00028 -0.00017 -0.00044 -0.95862 D38 1.09012 0.00049 -0.00028 -0.00025 -0.00053 1.08959 D39 -3.12600 0.00019 0.00024 -0.00027 -0.00004 -3.12604 D40 -0.35176 -0.00027 0.00009 0.00000 0.00009 -0.35167 D41 1.41155 0.00009 -0.00032 0.00001 -0.00031 1.41124 D42 -2.13902 -0.00060 0.00028 -0.00005 0.00023 -2.13879 D43 0.39856 0.00042 0.00004 0.00006 0.00010 0.39866 D44 -1.26150 0.00035 0.00039 0.00017 0.00056 -1.26094 D45 1.61202 0.00029 0.00129 0.00009 0.00138 1.61340 D46 -1.44741 0.00013 -0.00020 -0.00011 -0.00032 -1.44773 D47 -3.10747 0.00006 0.00016 -0.00001 0.00015 -3.10732 D48 -0.23395 0.00000 0.00105 -0.00008 0.00097 -0.23298 D49 2.12407 0.00087 -0.00084 -0.00003 -0.00087 2.12319 D50 0.46400 0.00080 -0.00048 0.00008 -0.00041 0.46359 D51 -2.94566 0.00074 0.00042 0.00000 0.00041 -2.94525 D52 0.07360 -0.00040 0.00069 0.00014 0.00083 0.07443 D53 1.93872 0.00228 0.00114 0.00030 0.00144 1.94016 D54 -1.68799 0.00004 0.00105 0.00009 0.00114 -1.68685 D55 1.26871 -0.00066 0.00021 -0.00007 0.00014 1.26885 D56 3.13383 0.00202 0.00066 0.00009 0.00075 3.13458 D57 -0.49288 -0.00021 0.00057 -0.00012 0.00045 -0.49243 D58 -1.60536 -0.00067 -0.00069 -0.00002 -0.00071 -1.60606 D59 0.25976 0.00202 -0.00023 0.00014 -0.00010 0.25966 D60 2.91624 -0.00022 -0.00032 -0.00007 -0.00040 2.91584 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-5.859691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877975 -3.854917 0.418214 2 1 0 -0.920233 -4.777878 -0.129845 3 1 0 -0.543875 -3.946657 1.433859 4 6 0 -0.692306 -2.658197 -0.257608 5 6 0 -0.639493 -1.450278 0.397117 6 1 0 -0.836853 -2.652927 -1.323836 7 1 0 -0.525915 -0.537519 -0.157402 8 1 0 -0.319093 -1.406576 1.419756 9 6 0 -2.792314 -1.246161 0.944739 10 1 0 -2.734408 -0.321771 1.488510 11 1 0 -3.100185 -1.155761 -0.078672 12 6 0 -2.963131 -2.435315 1.613509 13 6 0 -3.002740 -3.653537 0.951894 14 1 0 -2.818484 -2.444426 2.679705 15 1 0 -3.131461 -4.561867 1.510819 16 1 0 -3.349436 -3.693745 -0.062884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073114 1.810453 0.000000 4 C 1.386848 2.135725 2.131484 0.000000 5 C 2.416528 3.380742 2.704789 1.374962 0.000000 6 H 2.116886 2.438849 3.060140 1.075994 2.108789 7 H 3.385323 4.258743 3.762268 2.129555 1.074021 8 H 2.703666 3.758763 2.550047 2.125886 1.072547 9 C 3.278343 4.139135 3.547872 2.801699 2.230739 10 H 4.132190 5.076139 4.235708 3.560617 2.617888 11 H 3.531368 4.227829 4.075730 2.843803 2.523514 12 C 2.791394 3.563750 2.858187 2.950831 2.801643 13 C 2.199998 2.602140 2.522742 2.791362 3.278272 14 H 3.296878 4.116057 2.997112 3.632374 3.308556 15 H 2.602261 2.761877 2.660828 3.563814 4.139109 16 H 2.523004 2.660987 3.189886 2.858429 3.548033 6 7 8 9 10 6 H 0.000000 7 H 2.435611 0.000000 8 H 3.057574 1.812585 0.000000 9 C 3.308965 2.617910 2.523529 0.000000 10 H 4.116344 2.762791 2.648637 1.074028 0.000000 11 H 2.985734 2.648640 3.169017 1.072533 1.812565 12 C 3.632686 3.560587 2.843727 1.374961 2.129555 13 C 3.297155 4.132163 3.531245 2.416566 3.385355 14 H 4.471988 4.115987 2.985224 2.108704 2.435504 15 H 4.116375 5.076141 4.227714 3.380735 4.258704 16 H 2.997728 4.235914 4.075824 2.704877 3.762352 11 12 13 14 15 11 H 0.000000 12 C 2.125916 0.000000 13 C 2.703784 1.386856 0.000000 14 H 3.057558 1.076002 2.116893 0.000000 15 H 3.758858 2.135674 1.074257 2.438812 0.000000 16 H 2.550243 2.131472 1.073121 3.060148 1.810439 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 -1.070540 -1.209642 -0.253227 2 1 0 -1.363633 -2.129299 0.218301 3 1 0 -0.907173 -1.275897 -1.311762 4 6 0 -1.443144 0.003105 0.306914 5 6 0 -1.086091 1.206835 -0.253502 6 1 0 -1.804710 0.001181 1.320339 7 1 0 -1.363438 2.129443 0.221256 8 1 0 -0.895851 1.274120 -1.306896 9 6 0 1.086265 1.206746 0.253512 10 1 0 1.363674 2.129306 -0.221319 11 1 0 0.896026 1.274150 1.306884 12 6 0 1.443143 0.002955 -0.306883 13 6 0 1.070371 -1.209767 0.253221 14 1 0 1.804279 0.001064 -1.320470 15 1 0 1.363509 -2.129397 -0.218351 16 1 0 0.907290 -1.276063 1.311804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589555 3.6332729 2.3176564 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 227.3710122693 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\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part c\Chair_TS_Part_C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000014 -0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614633123 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0022 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 -0.015836966 0.001496138 0.003977121 2 1 0.000022412 -0.000002164 -0.000003501 3 1 0.000009282 -0.000000620 -0.000000773 4 6 0.000035187 -0.000010110 -0.000006797 5 6 -0.007524257 0.000717035 0.001903481 6 1 -0.000017946 0.000004626 0.000001504 7 1 0.000012219 0.000003835 -0.000000067 8 1 -0.000011233 0.000000800 -0.000006475 9 6 0.007530871 -0.000704211 -0.001901159 10 1 -0.000010286 0.000000867 -0.000001255 11 1 0.000000066 -0.000005295 -0.000001841 12 6 0.000009287 0.000003121 0.000009644 13 6 0.015787838 -0.001498816 -0.003963568 14 1 -0.000006868 -0.000005832 -0.000000860 15 1 -0.000005997 -0.000000325 -0.000003425 16 1 0.000006390 0.000000951 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.015836966 RMS 0.003701511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010582034 RMS 0.001345715 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -3.77D-07 DEPred=-5.86D-08 R= 6.44D+00 Trust test= 6.44D+00 RLast= 7.57D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00410 0.01158 0.01892 0.02256 0.02457 Eigenvalues --- 0.02967 0.03146 0.03872 0.04020 0.04657 Eigenvalues --- 0.04686 0.05173 0.05784 0.06399 0.06958 Eigenvalues --- 0.07285 0.07589 0.08025 0.08645 0.09249 Eigenvalues --- 0.10115 0.12202 0.12614 0.13387 0.14376 Eigenvalues --- 0.15617 0.31674 0.33015 0.33859 0.34105 Eigenvalues --- 0.37212 0.37224 0.37235 0.37245 0.37368 Eigenvalues --- 0.37533 0.42032 0.46292 0.52505 0.55701 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.70661932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33432 -0.48217 0.13943 0.04533 -0.03691 Iteration 1 RMS(Cart)= 0.00013452 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00001 0.00000 0.00001 2.03005 R2 2.02789 0.00000 0.00001 0.00000 0.00001 2.02790 R3 2.62076 -0.00002 0.00000 0.00003 0.00004 2.62080 R4 4.15739 -0.01058 0.00000 0.00000 0.00000 4.15740 R5 4.91756 -0.00400 0.00019 0.00000 0.00019 4.91775 R6 2.59830 -0.00025 0.00003 -0.00002 0.00001 2.59831 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R8 2.02961 0.00036 0.00000 0.00001 0.00001 2.02961 R9 2.02682 0.00043 0.00000 -0.00001 -0.00001 2.02680 R10 4.21549 -0.00498 0.00000 0.00000 0.00000 4.21548 R11 5.00520 -0.00191 -0.00026 0.00006 -0.00020 5.00500 R12 5.37386 -0.00235 0.00028 -0.00004 0.00025 5.37411 R13 2.02962 0.00000 0.00000 0.00000 0.00000 2.02962 R14 2.02679 0.00001 0.00000 0.00000 0.00000 2.02679 R15 2.59830 0.00033 0.00000 0.00000 0.00000 2.59830 R16 2.62078 0.00028 -0.00001 0.00004 0.00002 2.62080 R17 2.03335 0.00000 -0.00001 0.00000 -0.00001 2.03334 R18 2.03005 0.00178 0.00000 0.00001 0.00000 2.03005 R19 2.02790 0.00000 -0.00001 0.00000 0.00000 2.02790 A1 2.00606 0.00015 -0.00005 -0.00001 -0.00006 2.00600 A2 2.09213 -0.00011 -0.00005 -0.00002 -0.00007 2.09206 A3 1.73596 -0.00078 0.00027 0.00002 0.00029 1.73625 A4 1.51751 -0.00060 0.00018 0.00001 0.00020 1.51770 A5 2.08667 -0.00040 -0.00008 0.00001 -0.00007 2.08661 A6 1.64980 0.00013 0.00012 0.00003 0.00015 1.64996 A7 1.41922 -0.00056 0.00023 0.00003 0.00026 1.41947 A8 1.74013 0.00137 0.00000 -0.00001 -0.00001 1.74012 A9 2.15912 0.00189 -0.00002 -0.00001 -0.00003 2.15909 A10 2.13078 -0.00007 -0.00003 0.00003 0.00000 2.13078 A11 2.05910 -0.00011 0.00004 -0.00005 -0.00001 2.05909 A12 2.06316 0.00019 -0.00003 -0.00001 -0.00004 2.06312 A13 2.09996 0.00012 0.00001 0.00001 0.00001 2.09998 A14 2.09588 0.00033 -0.00002 0.00001 -0.00001 2.09587 A15 1.73170 -0.00117 -0.00004 0.00006 0.00002 1.73172 A16 2.01093 -0.00060 0.00001 -0.00003 -0.00002 2.01091 A17 1.72242 0.00091 0.00002 0.00005 0.00006 1.72248 A18 1.62132 0.00068 0.00003 -0.00008 -0.00004 1.62127 A19 1.24876 -0.00103 -0.00001 -0.00004 -0.00004 1.24872 A20 1.34126 -0.00089 -0.00005 0.00003 -0.00002 1.34124 A21 1.72239 0.00015 0.00005 0.00005 0.00011 1.72249 A22 1.62131 0.00040 -0.00014 -0.00001 -0.00015 1.62116 A23 1.73165 0.00013 0.00008 0.00002 0.00009 1.73174 A24 2.01090 0.00005 0.00000 0.00000 0.00000 2.01090 A25 2.09996 0.00007 0.00003 0.00001 0.00004 2.10000 A26 2.09595 -0.00040 -0.00003 -0.00003 -0.00006 2.09589 A27 1.33774 -0.00053 0.00013 0.00001 0.00015 1.33789 A28 1.09109 -0.00040 -0.00007 -0.00004 -0.00012 1.09097 A29 1.88790 0.00035 0.00003 -0.00002 0.00001 1.88791 A30 1.51636 0.00015 0.00021 0.00005 0.00026 1.51661 A31 2.13082 0.00032 -0.00004 0.00000 -0.00004 2.13079 A32 2.06301 0.00005 0.00006 0.00002 0.00008 2.06309 A33 2.05908 -0.00038 0.00002 -0.00002 0.00000 2.05908 A34 1.74015 -0.00008 -0.00008 0.00003 -0.00005 1.74010 A35 1.65008 -0.00033 -0.00008 0.00001 -0.00007 1.65001 A36 2.09202 -0.00169 0.00003 0.00000 0.00003 2.09205 A37 2.08663 0.00003 0.00001 -0.00002 -0.00002 2.08662 A38 2.00602 0.00062 -0.00001 0.00000 -0.00001 2.00601 D1 3.13445 0.00066 0.00043 -0.00004 0.00039 3.13484 D2 0.25903 0.00059 0.00054 0.00008 0.00063 0.25966 D3 -0.49208 -0.00013 0.00000 -0.00009 -0.00009 -0.49217 D4 2.91568 -0.00019 0.00011 0.00004 0.00015 2.91582 D5 1.26886 0.00075 0.00012 -0.00005 0.00007 1.26893 D6 -1.60656 0.00068 0.00023 0.00007 0.00030 -1.60626 D7 1.24919 0.00009 0.00024 -0.00004 0.00019 1.24938 D8 -1.62623 0.00002 0.00035 0.00008 0.00043 -1.62580 D9 -3.10147 0.00022 -0.00022 0.00001 -0.00021 -3.10168 D10 -0.98898 0.00015 -0.00025 -0.00001 -0.00025 -0.98923 D11 1.15309 0.00017 -0.00024 0.00001 -0.00023 1.15286 D12 -3.01761 0.00009 -0.00027 -0.00001 -0.00028 -3.01788 D13 -0.95936 0.00029 -0.00019 -0.00001 -0.00020 -0.95956 D14 1.15312 0.00021 -0.00022 -0.00002 -0.00024 1.15288 D15 -3.10744 0.00002 0.00005 -0.00002 0.00003 -3.10741 D16 0.46357 0.00057 0.00006 0.00002 0.00008 0.46365 D17 -1.26099 0.00039 0.00005 0.00007 0.00012 -1.26087 D18 -0.23261 0.00005 -0.00005 -0.00015 -0.00020 -0.23281 D19 -2.94478 0.00059 -0.00004 -0.00011 -0.00015 -2.94494 D20 1.61384 0.00041 -0.00005 -0.00006 -0.00011 1.61373 D21 1.48709 -0.00112 -0.00004 0.00010 0.00006 1.48714 D22 -2.06406 -0.00143 -0.00006 0.00007 0.00001 -2.06405 D23 -0.36449 -0.00034 -0.00001 0.00000 -0.00001 -0.36450 D24 -1.32256 0.00135 0.00002 -0.00001 0.00001 -1.32255 D25 2.22756 0.00171 0.00003 0.00002 0.00005 2.22761 D26 0.46461 0.00046 -0.00001 0.00002 0.00001 0.46462 D27 3.10400 0.00010 -0.00003 -0.00004 -0.00007 3.10393 D28 -1.15362 0.00025 -0.00005 -0.00004 -0.00009 -1.15371 D29 0.96024 -0.00006 -0.00010 -0.00007 -0.00017 0.96006 D30 -1.03538 0.00016 -0.00003 0.00000 -0.00003 -1.03542 D31 0.99018 0.00030 -0.00005 0.00000 -0.00005 0.99013 D32 3.10403 0.00000 -0.00010 -0.00004 -0.00013 3.10390 D33 0.99021 -0.00020 -0.00001 -0.00004 -0.00006 0.99015 D34 3.01577 -0.00006 -0.00003 -0.00004 -0.00007 3.01570 D35 -1.15356 -0.00036 -0.00008 -0.00008 -0.00016 -1.15371 D36 0.85303 -0.00034 -0.00001 -0.00001 -0.00002 0.85301 D37 -0.95862 0.00032 -0.00003 -0.00008 -0.00011 -0.95873 D38 1.08959 0.00050 -0.00009 -0.00007 -0.00017 1.08942 D39 -3.12604 0.00019 0.00000 -0.00008 -0.00008 -3.12612 D40 -0.35167 -0.00027 0.00001 0.00001 0.00001 -0.35166 D41 1.41124 0.00010 0.00000 0.00006 0.00006 1.41130 D42 -2.13879 -0.00059 0.00001 0.00000 0.00001 -2.13878 D43 0.39866 0.00042 0.00001 0.00003 0.00003 0.39869 D44 -1.26094 0.00035 0.00000 0.00008 0.00007 -1.26087 D45 1.61340 0.00028 0.00018 0.00005 0.00023 1.61364 D46 -1.44773 0.00013 -0.00012 -0.00005 -0.00017 -1.44790 D47 -3.10732 0.00006 -0.00013 0.00000 -0.00013 -3.10745 D48 -0.23298 -0.00001 0.00006 -0.00003 0.00003 -0.23295 D49 2.12319 0.00087 -0.00012 0.00001 -0.00010 2.12309 D50 0.46359 0.00080 -0.00013 0.00006 -0.00006 0.46353 D51 -2.94525 0.00073 0.00006 0.00004 0.00010 -2.94515 D52 0.07443 -0.00042 0.00015 0.00005 0.00020 0.07463 D53 1.94016 0.00227 0.00024 0.00008 0.00031 1.94047 D54 -1.68685 0.00002 0.00029 0.00002 0.00031 -1.68653 D55 1.26885 -0.00066 0.00007 -0.00001 0.00006 1.26891 D56 3.13458 0.00202 0.00016 0.00001 0.00017 3.13475 D57 -0.49243 -0.00022 0.00021 -0.00004 0.00018 -0.49225 D58 -1.60606 -0.00066 -0.00012 0.00001 -0.00011 -1.60618 D59 0.25966 0.00203 -0.00003 0.00004 0.00000 0.25966 D60 2.91584 -0.00022 0.00002 -0.00002 0.00000 2.91585 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.289730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0731 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3868 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2 -DE/DX = -0.0106 ! ! R5 R(1,15) 2.6023 -DE/DX = -0.004 ! ! R6 R(4,5) 1.375 -DE/DX = -0.0003 ! ! R7 R(4,6) 1.076 -DE/DX = 0.0 ! ! R8 R(5,7) 1.074 -DE/DX = 0.0004 ! ! R9 R(5,8) 1.0725 -DE/DX = 0.0004 ! ! R10 R(5,9) 2.2307 -DE/DX = -0.005 ! ! R11 R(7,11) 2.6486 -DE/DX = -0.0019 ! ! R12 R(8,12) 2.8437 -DE/DX = -0.0024 ! ! R13 R(9,10) 1.074 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0725 -DE/DX = 0.0 ! ! R15 R(9,12) 1.375 -DE/DX = 0.0003 ! ! R16 R(12,13) 1.3869 -DE/DX = 0.0003 ! ! R17 R(12,14) 1.076 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0743 -DE/DX = 0.0018 ! ! R19 R(13,16) 1.0731 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.939 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 119.87 -DE/DX = -0.0001 ! ! A3 A(2,1,13) 99.4632 -DE/DX = -0.0008 ! ! A4 A(2,1,15) 86.9467 -DE/DX = -0.0006 ! ! A5 A(3,1,4) 119.5576 -DE/DX = -0.0004 ! ! A6 A(3,1,13) 94.5268 -DE/DX = 0.0001 ! ! A7 A(3,1,15) 81.3152 -DE/DX = -0.0006 ! ! A8 A(4,1,13) 99.7021 -DE/DX = 0.0014 ! ! A9 A(4,1,15) 123.7082 -DE/DX = 0.0019 ! ! A10 A(1,4,5) 122.0845 -DE/DX = -0.0001 ! ! A11 A(1,4,6) 117.9776 -DE/DX = -0.0001 ! ! A12 A(5,4,6) 118.2105 -DE/DX = 0.0002 ! ! A13 A(4,5,7) 120.3191 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 120.0853 -DE/DX = 0.0003 ! ! A15 A(4,5,9) 99.2192 -DE/DX = -0.0012 ! ! A16 A(7,5,8) 115.2177 -DE/DX = -0.0006 ! ! A17 A(7,5,9) 98.6872 -DE/DX = 0.0009 ! ! A18 A(8,5,9) 92.8946 -DE/DX = 0.0007 ! ! A19 A(5,7,11) 71.5486 -DE/DX = -0.001 ! ! A20 A(5,8,12) 76.8484 -DE/DX = -0.0009 ! ! A21 A(5,9,10) 98.6855 -DE/DX = 0.0001 ! ! A22 A(5,9,11) 92.8941 -DE/DX = 0.0004 ! ! A23 A(5,9,12) 99.2163 -DE/DX = 0.0001 ! ! A24 A(10,9,11) 115.2163 -DE/DX = 0.0 ! ! A25 A(10,9,12) 120.3187 -DE/DX = 0.0001 ! ! A26 A(11,9,12) 120.0894 -DE/DX = -0.0004 ! ! A27 A(7,11,9) 76.6468 -DE/DX = -0.0005 ! ! A28 A(8,12,9) 62.5148 -DE/DX = -0.0004 ! ! A29 A(8,12,13) 108.169 -DE/DX = 0.0004 ! ! A30 A(8,12,14) 86.8807 -DE/DX = 0.0002 ! ! A31 A(9,12,13) 122.0873 -DE/DX = 0.0003 ! ! A32 A(9,12,14) 118.202 -DE/DX = 0.0001 ! ! A33 A(13,12,14) 117.9769 -DE/DX = -0.0004 ! ! A34 A(1,13,12) 99.7035 -DE/DX = -0.0001 ! ! A35 A(1,13,16) 94.5426 -DE/DX = -0.0003 ! ! A36 A(12,13,15) 119.8638 -DE/DX = -0.0017 ! ! A37 A(12,13,16) 119.5553 -DE/DX = 0.0 ! ! A38 A(15,13,16) 114.9363 -DE/DX = 0.0006 ! ! D1 D(2,1,4,5) 179.591 -DE/DX = 0.0007 ! ! D2 D(2,1,4,6) 14.8413 -DE/DX = 0.0006 ! ! D3 D(3,1,4,5) -28.1944 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 167.0559 -DE/DX = -0.0002 ! ! D5 D(13,1,4,5) 72.7004 -DE/DX = 0.0007 ! ! D6 D(13,1,4,6) -92.0493 -DE/DX = 0.0007 ! ! D7 D(15,1,4,5) 71.5734 -DE/DX = 0.0001 ! ! D8 D(15,1,4,6) -93.1763 -DE/DX = 0.0 ! ! D9 D(2,1,13,12) -177.7009 -DE/DX = 0.0002 ! ! D10 D(2,1,13,16) -56.6642 -DE/DX = 0.0001 ! ! D11 D(3,1,13,12) 66.0673 -DE/DX = 0.0002 ! ! D12 D(3,1,13,16) -172.8961 -DE/DX = 0.0001 ! ! D13 D(4,1,13,12) -54.9676 -DE/DX = 0.0003 ! ! D14 D(4,1,13,16) 66.0691 -DE/DX = 0.0002 ! ! D15 D(1,4,5,7) -178.0433 -DE/DX = 0.0 ! ! D16 D(1,4,5,8) 26.5606 -DE/DX = 0.0006 ! ! D17 D(1,4,5,9) -72.2493 -DE/DX = 0.0004 ! ! D18 D(6,4,5,7) -13.3276 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -168.7236 -DE/DX = 0.0006 ! ! D20 D(6,4,5,9) 92.4664 -DE/DX = 0.0004 ! ! D21 D(4,5,7,11) 85.2038 -DE/DX = -0.0011 ! ! D22 D(8,5,7,11) -118.2621 -DE/DX = -0.0014 ! ! D23 D(9,5,7,11) -20.8836 -DE/DX = -0.0003 ! ! D24 D(4,5,8,12) -75.777 -DE/DX = 0.0014 ! ! D25 D(7,5,8,12) 127.6299 -DE/DX = 0.0017 ! ! D26 D(9,5,8,12) 26.6202 -DE/DX = 0.0005 ! ! D27 D(4,5,9,10) 177.8463 -DE/DX = 0.0001 ! ! D28 D(4,5,9,11) -66.0976 -DE/DX = 0.0002 ! ! D29 D(4,5,9,12) 55.0175 -DE/DX = -0.0001 ! ! D30 D(7,5,9,10) -59.3231 -DE/DX = 0.0002 ! ! D31 D(7,5,9,11) 56.733 -DE/DX = 0.0003 ! ! D32 D(7,5,9,12) 177.8481 -DE/DX = 0.0 ! ! D33 D(8,5,9,10) 56.7348 -DE/DX = -0.0002 ! ! D34 D(8,5,9,11) 172.7909 -DE/DX = -0.0001 ! ! D35 D(8,5,9,12) -66.094 -DE/DX = -0.0004 ! ! D36 D(5,7,11,9) 48.8749 -DE/DX = -0.0003 ! ! D37 D(5,8,12,9) -54.925 -DE/DX = 0.0003 ! ! D38 D(5,8,12,13) 62.4288 -DE/DX = 0.0005 ! ! D39 D(5,8,12,14) -179.1089 -DE/DX = 0.0002 ! ! D40 D(5,9,11,7) -20.1495 -DE/DX = -0.0003 ! ! D41 D(10,9,11,7) 80.858 -DE/DX = 0.0001 ! ! D42 D(12,9,11,7) -122.5436 -DE/DX = -0.0006 ! ! D43 D(5,9,12,8) 22.8413 -DE/DX = 0.0004 ! ! D44 D(5,9,12,13) -72.2466 -DE/DX = 0.0003 ! ! D45 D(5,9,12,14) 92.4412 -DE/DX = 0.0003 ! ! D46 D(10,9,12,8) -82.9485 -DE/DX = 0.0001 ! ! D47 D(10,9,12,13) -178.0364 -DE/DX = 0.0001 ! ! D48 D(10,9,12,14) -13.3487 -DE/DX = 0.0 ! ! D49 D(11,9,12,8) 121.6499 -DE/DX = 0.0009 ! ! D50 D(11,9,12,13) 26.562 -DE/DX = 0.0008 ! ! D51 D(11,9,12,14) -168.7502 -DE/DX = 0.0007 ! ! D52 D(8,12,13,1) 4.2646 -DE/DX = -0.0004 ! ! D53 D(8,12,13,15) 111.1629 -DE/DX = 0.0023 ! ! D54 D(8,12,13,16) -96.6492 -DE/DX = 0.0 ! ! D55 D(9,12,13,1) 72.7 -DE/DX = -0.0007 ! ! D56 D(9,12,13,15) 179.5982 -DE/DX = 0.002 ! ! D57 D(9,12,13,16) -28.2139 -DE/DX = -0.0002 ! ! D58 D(14,12,13,1) -92.0207 -DE/DX = -0.0007 ! ! D59 D(14,12,13,15) 14.8775 -DE/DX = 0.002 ! ! D60 D(14,12,13,16) 167.0655 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877975 -3.854917 0.418214 2 1 0 -0.920233 -4.777878 -0.129845 3 1 0 -0.543875 -3.946657 1.433859 4 6 0 -0.692306 -2.658197 -0.257608 5 6 0 -0.639493 -1.450278 0.397117 6 1 0 -0.836853 -2.652927 -1.323836 7 1 0 -0.525915 -0.537519 -0.157402 8 1 0 -0.319093 -1.406576 1.419756 9 6 0 -2.792314 -1.246161 0.944739 10 1 0 -2.734408 -0.321771 1.488510 11 1 0 -3.100185 -1.155761 -0.078672 12 6 0 -2.963131 -2.435315 1.613509 13 6 0 -3.002740 -3.653537 0.951894 14 1 0 -2.818484 -2.444426 2.679705 15 1 0 -3.131461 -4.561867 1.510819 16 1 0 -3.349436 -3.693745 -0.062884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073114 1.810453 0.000000 4 C 1.386848 2.135725 2.131484 0.000000 5 C 2.416528 3.380742 2.704789 1.374962 0.000000 6 H 2.116886 2.438849 3.060140 1.075994 2.108789 7 H 3.385323 4.258743 3.762268 2.129555 1.074021 8 H 2.703666 3.758763 2.550047 2.125886 1.072547 9 C 3.278343 4.139135 3.547872 2.801699 2.230739 10 H 4.132190 5.076139 4.235708 3.560617 2.617888 11 H 3.531368 4.227829 4.075730 2.843803 2.523514 12 C 2.791394 3.563750 2.858187 2.950831 2.801643 13 C 2.199998 2.602140 2.522742 2.791362 3.278272 14 H 3.296878 4.116057 2.997112 3.632374 3.308556 15 H 2.602261 2.761877 2.660828 3.563814 4.139109 16 H 2.523004 2.660987 3.189886 2.858429 3.548033 6 7 8 9 10 6 H 0.000000 7 H 2.435611 0.000000 8 H 3.057574 1.812585 0.000000 9 C 3.308965 2.617910 2.523529 0.000000 10 H 4.116344 2.762791 2.648637 1.074028 0.000000 11 H 2.985734 2.648640 3.169017 1.072533 1.812565 12 C 3.632686 3.560587 2.843727 1.374961 2.129555 13 C 3.297155 4.132163 3.531245 2.416566 3.385355 14 H 4.471988 4.115987 2.985224 2.108704 2.435504 15 H 4.116375 5.076141 4.227714 3.380735 4.258704 16 H 2.997728 4.235914 4.075824 2.704877 3.762352 11 12 13 14 15 11 H 0.000000 12 C 2.125916 0.000000 13 C 2.703784 1.386856 0.000000 14 H 3.057558 1.076002 2.116893 0.000000 15 H 3.758858 2.135674 1.074257 2.438812 0.000000 16 H 2.550243 2.131472 1.073121 3.060148 1.810439 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 -1.070540 -1.209642 -0.253227 2 1 0 -1.363633 -2.129299 0.218301 3 1 0 -0.907173 -1.275897 -1.311762 4 6 0 -1.443144 0.003105 0.306914 5 6 0 -1.086091 1.206835 -0.253502 6 1 0 -1.804710 0.001181 1.320339 7 1 0 -1.363438 2.129443 0.221256 8 1 0 -0.895851 1.274120 -1.306896 9 6 0 1.086265 1.206746 0.253512 10 1 0 1.363674 2.129306 -0.221319 11 1 0 0.896026 1.274150 1.306884 12 6 0 1.443143 0.002955 -0.306883 13 6 0 1.070371 -1.209767 0.253221 14 1 0 1.804279 0.001064 -1.320470 15 1 0 1.363509 -2.129397 -0.218351 16 1 0 0.907290 -1.276063 1.311804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589555 3.6332729 2.3176564 ********************************************************************** 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 -- -11.17143 -11.17070 -11.16896 -11.16825 -11.15317 Alpha occ. eigenvalues -- -11.15315 -1.08877 -1.03999 -0.93902 -0.88000 Alpha occ. eigenvalues -- -0.75768 -0.74718 -0.65301 -0.63734 -0.60311 Alpha occ. eigenvalues -- -0.57935 -0.52967 -0.51323 -0.50382 -0.49566 Alpha occ. eigenvalues -- -0.47933 -0.30453 -0.29804 Alpha virt. eigenvalues -- 0.15458 0.17086 0.28191 0.28798 0.31348 Alpha virt. eigenvalues -- 0.31821 0.32709 0.32975 0.37683 0.38191 Alpha virt. eigenvalues -- 0.38738 0.38762 0.41731 0.53990 0.53997 Alpha virt. eigenvalues -- 0.58307 0.58722 0.87427 0.88012 0.88618 Alpha virt. eigenvalues -- 0.93189 0.98273 0.99820 1.06036 1.07110 Alpha virt. eigenvalues -- 1.07200 1.08234 1.11478 1.13330 1.18093 Alpha virt. eigenvalues -- 1.24097 1.30049 1.30391 1.31649 1.33940 Alpha virt. eigenvalues -- 1.34771 1.38091 1.40365 1.41003 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51220 1.60722 1.64522 1.65872 Alpha virt. eigenvalues -- 1.75707 1.85760 1.97002 2.22819 2.25973 Alpha virt. eigenvalues -- 2.65242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299394 0.389358 0.396338 0.431379 -0.105455 -0.040527 2 H 0.389358 0.471775 -0.023660 -0.045930 0.003062 -0.002117 3 H 0.396338 -0.023660 0.470609 -0.051645 0.000663 0.002179 4 C 0.431379 -0.045930 -0.051645 5.270829 0.451140 0.405742 5 C -0.105455 0.003062 0.000663 0.451140 5.299666 -0.041033 6 H -0.040527 -0.002117 0.002179 0.405742 -0.041033 0.463806 7 H 0.003016 -0.000058 -0.000015 -0.046521 0.390313 -0.002125 8 H 0.000513 -0.000014 0.001809 -0.051898 0.397861 0.002197 9 C -0.016591 0.000123 0.000313 -0.033939 0.082678 0.000089 10 H 0.000113 0.000000 -0.000005 0.000462 -0.005601 -0.000006 11 H 0.000305 -0.000005 0.000002 -0.003677 -0.010799 0.000261 12 C -0.035898 0.000500 -0.003422 -0.037285 -0.033948 0.000026 13 C 0.110158 -0.006993 -0.011679 -0.035897 -0.016594 0.000168 14 H 0.000169 -0.000007 0.000251 0.000026 0.000089 0.000003 15 H -0.006993 -0.000020 -0.000212 0.000500 0.000123 -0.000007 16 H -0.011669 -0.000211 0.000501 -0.003418 0.000313 0.000250 7 8 9 10 11 12 1 C 0.003016 0.000513 -0.016591 0.000113 0.000305 -0.035898 2 H -0.000058 -0.000014 0.000123 0.000000 -0.000005 0.000500 3 H -0.000015 0.001809 0.000313 -0.000005 0.000002 -0.003422 4 C -0.046521 -0.051898 -0.033939 0.000462 -0.003677 -0.037285 5 C 0.390313 0.397861 0.082678 -0.005601 -0.010799 -0.033948 6 H -0.002125 0.002197 0.000089 -0.000006 0.000261 0.000026 7 H 0.470037 -0.023500 -0.005600 -0.000050 -0.000237 0.000462 8 H -0.023500 0.468163 -0.010801 -0.000237 0.000490 -0.003680 9 C -0.005600 -0.010801 5.299676 0.390313 0.397851 0.451149 10 H -0.000050 -0.000237 0.390313 0.470043 -0.023502 -0.046521 11 H -0.000237 0.000490 0.397851 -0.023502 0.468159 -0.051887 12 C 0.000462 -0.003680 0.451149 -0.046521 -0.051887 5.270795 13 C 0.000113 0.000305 -0.105448 0.003016 0.000512 0.431385 14 H -0.000006 0.000261 -0.041057 -0.002125 0.002198 0.405744 15 H 0.000000 -0.000005 0.003063 -0.000058 -0.000014 -0.045937 16 H -0.000005 0.000002 0.000660 -0.000015 0.001809 -0.051644 13 14 15 16 1 C 0.110158 0.000169 -0.006993 -0.011669 2 H -0.006993 -0.000007 -0.000020 -0.000211 3 H -0.011679 0.000251 -0.000212 0.000501 4 C -0.035897 0.000026 0.000500 -0.003418 5 C -0.016594 0.000089 0.000123 0.000313 6 H 0.000168 0.000003 -0.000007 0.000250 7 H 0.000113 -0.000006 0.000000 -0.000005 8 H 0.000305 0.000261 -0.000005 0.000002 9 C -0.105448 -0.041057 0.003063 0.000660 10 H 0.003016 -0.002125 -0.000058 -0.000015 11 H 0.000512 0.002198 -0.000014 0.001809 12 C 0.431385 0.405744 -0.045937 -0.051644 13 C 5.299422 -0.040534 0.389357 0.396330 14 H -0.040534 0.463858 -0.002119 0.002180 15 H 0.389357 -0.002119 0.471807 -0.023666 16 H 0.396330 0.002180 -0.023666 0.470629 Mulliken charges: 1 1 C -0.413610 2 H 0.214197 3 H 0.217974 4 C -0.249867 5 C -0.412478 6 H 0.211096 7 H 0.214175 8 H 0.218533 9 C -0.412477 10 H 0.214175 11 H 0.218534 12 C -0.249838 13 C -0.413621 14 H 0.211071 15 H 0.214181 16 H 0.217956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018561 4 C -0.038770 5 C 0.020230 9 C 0.020231 12 C -0.038767 13 C 0.018516 Electronic spatial extent (au): = 596.9700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0028 Z= 0.0000 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9381 YY= -35.6244 ZZ= -36.5901 XY= 0.0004 XZ= -1.8995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2205 YY= 3.0931 ZZ= 2.1274 XY= 0.0004 XZ= -1.8995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= 0.2654 ZZZ= -0.0005 XYY= 0.0002 XXY= -0.2764 XXZ= 0.0026 XZZ= 0.0000 YZZ= 0.0215 YYZ= 0.0003 XYZ= -0.0625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.3534 YYYY= -307.8033 ZZZZ= -87.1327 XXXY= 0.0024 XXXZ= -13.6221 YYYX= 0.0009 YYYZ= 0.0004 ZZZX= -2.5948 ZZZY= -0.0002 XXYY= -116.8784 XXZZ= -79.2382 YYZZ= -68.7636 XXYZ= -0.0008 YYXZ= -4.1414 ZZXY= -0.0003 N-N= 2.273710122693D+02 E-N=-9.930082717629D+02 KE= 2.311077254772D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|SL4911|26-Nov-2013 |0||# opt=modredundant hf/3-21g geom=connectivity||Chair_TS_Part_C||0, 1|C,-0.8779753112,-3.8549172969,0.4182137058|H,-0.9202331636,-4.777877 5694,-0.1298446658|H,-0.5438753543,-3.9466574543,1.4338589496|C,-0.692 3060642,-2.6581970723,-0.2576082488|C,-0.6394926754,-1.4502784872,0.39 71167649|H,-0.8368531581,-2.6529269064,-1.3238357867|H,-0.5259146609,- 0.5375187034,-0.157401859|H,-0.319092749,-1.4065764131,1.4197557452|C, -2.7923142885,-1.2461610379,0.9447387435|H,-2.7344075935,-0.3217711205 ,1.488509754|H,-3.100185431,-1.1557611028,-0.0786723444|C,-2.963131181 5,-2.4353145849,1.6135090454|C,-3.002739996,-3.653537435,0.9518935581| H,-2.8184841388,-2.4444259072,2.6797054409|H,-3.1314610219,-4.56186656 66,1.5108189624|H,-3.349435632,-3.6937452822,-0.062884295||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6146331|RMSD=3.727e-009|RMSF=3.702e-00 3|Dipole=0.0002212,0.0010713,-0.00006|Quadrupole=-3.8260077,2.2447309, 1.5812768,0.579897,1.4065587,-0.1354418|PG=C01 [X(C6H10)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:28:30 2013.