Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5196. 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=H:\Comp lab - physical\Part 1\SB_TS_chair.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------ 1/10=4,18=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=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 optimization - frozen coordinate ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29528 -0.21084 0.62052 H 0.29707 -0.19617 1.69601 C 0.19934 1.00433 -0.04449 H 0.12904 1.93063 0.49092 H 0.19281 1.05093 -1.11741 C 0.38907 -1.4437 -0.01141 H 0.39203 -1.51955 -1.08268 H 0.46119 -2.35506 0.54882 C -1.83201 -0.33388 -1.43277 H -1.88537 -0.35552 -2.50682 C -1.71804 -1.54573 -0.76455 H -1.68382 -2.47624 -1.29616 H -1.66077 -1.58542 0.30714 C -1.88164 0.90407 -0.80578 H -1.83254 0.9869 0.26385 H -1.97022 1.81253 -1.36834 Add virtual bond connecting atoms C11 and H7 Dist= 4.03D+00. Add virtual bond connecting atoms H13 and C6 Dist= 3.93D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.97D+00. Add virtual bond connecting atoms H15 and C3 Dist= 3.88D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.14D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2181 frozen, calculate D2E/DX2 analyt! ! R7 R(3,15) 2.0552 calculate D2E/DX2 analytically ! ! R8 R(4,15) 2.1886 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.1029 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.24 frozen, calculate D2E/DX2 analyt! ! R13 R(6,13) 2.0793 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.1341 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R17 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8434 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8434 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3133 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4277 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 89.3717 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4511 calculate D2E/DX2 analytically ! ! A8 A(5,3,15) 98.2935 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 81.6576 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.4277 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 85.6532 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4511 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 98.6692 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 85.89 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 81.3406 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8434 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8434 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.3133 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 89.9257 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 84.5589 calculate D2E/DX2 analytically ! ! A22 A(7,11,13) 95.5364 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.4277 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.4511 calculate D2E/DX2 analytically ! ! A26 A(6,13,11) 84.0982 calculate D2E/DX2 analytically ! ! A27 A(5,14,9) 87.7128 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 95.5731 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 86.8224 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 121.4277 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 117.4511 calculate D2E/DX2 analytically ! ! A33 A(3,15,14) 84.055 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 100.2278 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -80.6838 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) 99.3162 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 82.4908 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -97.5092 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 90.748 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) -89.252 calculate D2E/DX2 analytically ! ! D15 D(15,3,5,14) -3.5568 calculate D2E/DX2 analytically ! ! D16 D(1,3,15,14) -114.4418 calculate D2E/DX2 analytically ! ! D17 D(5,3,15,14) 6.9404 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,9) -114.2736 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,15) 6.7788 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,16) 124.0677 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,11) -86.8902 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,11) 93.1098 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,11) 3.2527 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,11) 114.4127 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,11) -6.4339 calculate D2E/DX2 analytically ! ! D26 D(8,6,13,11) -123.5996 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,9) 115.0113 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,12) -123.3941 calculate D2E/DX2 analytically ! ! D29 D(6,7,11,13) -6.2638 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,7) 83.5742 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,7) -96.4258 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,5) -84.8698 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,5) 95.1302 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) -180.0 calculate D2E/DX2 analytically ! ! D42 D(7,11,13,6) 3.2107 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,6) -90.0569 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,6) 89.9431 calculate D2E/DX2 analytically ! ! D45 D(5,14,15,3) -3.5177 calculate D2E/DX2 analytically ! ! D46 D(5,14,15,4) 20.7139 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,3) 87.174 calculate D2E/DX2 analytically ! ! D48 D(9,14,15,4) 111.4056 calculate D2E/DX2 analytically ! ! D49 D(16,14,15,3) -92.826 calculate D2E/DX2 analytically ! ! D50 D(16,14,15,4) -68.5944 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.295280 -0.210840 0.620520 2 1 0 0.297069 -0.196170 1.696015 3 6 0 0.199338 1.004333 -0.044491 4 1 0 0.129038 1.930631 0.490916 5 1 0 0.192811 1.050926 -1.117414 6 6 0 0.389066 -1.443705 -0.011414 7 1 0 0.392028 -1.519546 -1.082682 8 1 0 0.461188 -2.355057 0.548824 9 6 0 -1.832012 -0.333883 -1.432767 10 1 0 -1.885368 -0.355522 -2.506821 11 6 0 -1.718045 -1.545735 -0.764547 12 1 0 -1.683822 -2.476244 -1.296160 13 1 0 -1.660766 -1.585424 0.307144 14 6 0 -1.881636 0.904065 -0.805778 15 1 0 -1.832539 0.986897 0.263851 16 1 0 -1.970215 1.812529 -1.368342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075596 0.000000 3 C 1.388557 2.116629 0.000000 4 H 2.151821 2.450261 1.072208 0.000000 5 H 2.150109 3.079204 1.073954 1.834305 0.000000 6 C 1.388557 2.116629 2.455602 3.421417 2.735861 7 H 2.150109 3.079204 2.735861 3.801197 2.578414 8 H 2.151821 2.450261 3.421417 4.298930 3.801197 9 C 2.959138 3.786981 2.800806 3.560097 2.473267 10 H 3.815288 4.738380 3.501181 4.274430 2.868340 11 C 2.784570 3.454905 3.270731 4.131951 3.243228 12 H 3.566870 4.251561 4.150588 5.089268 3.999328 13 H 2.411183 2.773465 3.207878 3.949660 3.523557 14 C 2.831308 3.495174 2.218122 2.603472 2.102859 15 H 2.467672 2.825946 2.055214 2.188602 2.452353 16 H 3.630711 4.308796 2.666969 2.806716 2.306878 6 7 8 9 10 6 C 0.000000 7 H 1.073954 0.000000 8 H 1.072208 1.834305 0.000000 9 C 2.860968 2.544545 3.642885 0.000000 10 H 3.547428 2.927397 4.340671 1.075596 0.000000 11 C 2.239985 2.134081 2.670018 1.388557 2.116629 12 H 2.648315 2.295646 2.831910 2.151821 2.450261 13 H 2.079273 2.479903 2.270117 2.150109 3.079204 14 C 3.361417 3.334683 4.236230 1.388557 2.116629 15 H 3.304410 3.611663 4.063380 2.150109 3.079204 16 H 4.243880 4.094449 5.191918 2.151821 2.450261 11 12 13 14 15 11 C 0.000000 12 H 1.072208 0.000000 13 H 1.073954 1.834305 0.000000 14 C 2.455602 3.421417 2.735861 0.000000 15 H 2.735861 3.801197 2.578414 1.073954 0.000000 16 H 3.421417 4.298930 3.801197 1.072208 1.834305 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 -1.436410 0.216338 -0.238032 2 1 0 -2.045383 0.322584 -1.118242 3 6 0 -0.856753 1.361552 0.291660 4 1 0 -1.007447 2.323428 -0.157467 5 1 0 -0.239078 1.316121 1.169037 6 6 0 -1.281704 -1.057000 0.293728 7 1 0 -0.685282 -1.223390 1.171209 8 1 0 -1.751392 -1.910639 -0.153846 9 6 0 1.453413 -0.220603 0.225109 10 1 0 2.103029 -0.337046 1.074431 11 6 0 0.857539 -1.361058 -0.296800 12 1 0 1.035156 -2.329169 0.128455 13 1 0 0.199765 -1.305532 -1.143929 14 6 0 1.265913 1.060270 -0.277185 15 1 0 0.628563 1.236894 -1.123332 16 1 0 1.750082 1.909758 0.162795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732430 3.6650889 2.2741606 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 227.9629411870 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724362. 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) = -231.556243719 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700606. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-02 1.37D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-03 2.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.36D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-11 5.61D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-14 3.58D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17199 -11.17146 -11.16913 -11.16288 Alpha occ. eigenvalues -- -11.16247 -1.09606 -1.03701 -0.95624 -0.87603 Alpha occ. eigenvalues -- -0.77642 -0.74250 -0.66186 -0.64483 -0.61093 Alpha occ. eigenvalues -- -0.59109 -0.54371 -0.52626 -0.51909 -0.50462 Alpha occ. eigenvalues -- -0.44682 -0.32307 -0.26009 Alpha virt. eigenvalues -- 0.11806 0.17246 0.27554 0.28450 0.30167 Alpha virt. eigenvalues -- 0.30444 0.32099 0.35956 0.36748 0.37676 Alpha virt. eigenvalues -- 0.38667 0.38968 0.40744 0.53490 0.54316 Alpha virt. eigenvalues -- 0.57748 0.59363 0.84767 0.91120 0.92063 Alpha virt. eigenvalues -- 0.92847 0.99940 1.00762 1.04331 1.06192 Alpha virt. eigenvalues -- 1.06451 1.06676 1.13471 1.16509 1.19610 Alpha virt. eigenvalues -- 1.20187 1.27915 1.29945 1.33154 1.33926 Alpha virt. eigenvalues -- 1.36976 1.38076 1.39829 1.41463 1.42931 Alpha virt. eigenvalues -- 1.48224 1.55740 1.65778 1.66127 1.71198 Alpha virt. eigenvalues -- 1.73985 1.84261 1.94781 2.20888 2.21415 Alpha virt. eigenvalues -- 2.41345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297791 0.404638 0.432855 -0.046988 -0.048599 0.437068 2 H 0.404638 0.450056 -0.038766 -0.001241 0.001737 -0.038681 3 C 0.432855 -0.038766 5.394374 0.392528 0.402927 -0.092351 4 H -0.046988 -0.001241 0.392528 0.457955 -0.019527 0.002295 5 H -0.048599 0.001737 0.402927 -0.019527 0.436672 0.001656 6 C 0.437068 -0.038681 -0.092351 0.002295 0.001656 5.376758 7 H -0.048611 0.001736 0.001627 -0.000002 0.001257 0.401644 8 H -0.047132 -0.001254 0.002291 -0.000043 -0.000001 0.391922 9 C -0.020650 -0.000027 -0.034791 0.001014 -0.010857 -0.027824 10 H -0.000067 0.000001 0.000151 -0.000007 0.000256 0.000110 11 C -0.037009 0.000184 -0.012817 0.000084 0.000435 0.031896 12 H 0.000961 -0.000006 0.000083 0.000000 -0.000001 -0.003617 13 H -0.013361 0.000295 0.000354 -0.000003 0.000072 -0.022121 14 C -0.032684 0.000155 0.034203 -0.005565 -0.020544 -0.009939 15 H -0.011552 0.000309 -0.022945 -0.001684 0.000076 0.000306 16 H 0.000889 -0.000005 -0.003476 0.000004 -0.001048 0.000043 7 8 9 10 11 12 1 C -0.048611 -0.047132 -0.020650 -0.000067 -0.037009 0.000961 2 H 0.001736 -0.001254 -0.000027 0.000001 0.000184 -0.000006 3 C 0.001627 0.002291 -0.034791 0.000151 -0.012817 0.000083 4 H -0.000002 -0.000043 0.001014 -0.000007 0.000084 0.000000 5 H 0.001257 -0.000001 -0.010857 0.000256 0.000435 -0.000001 6 C 0.401644 0.391922 -0.027824 0.000110 0.031896 -0.003617 7 H 0.435258 -0.019696 -0.008506 0.000239 -0.017626 -0.001122 8 H -0.019696 0.457071 0.000782 -0.000005 -0.003780 -0.000001 9 C -0.008506 0.000782 5.284862 0.404857 0.437966 -0.046852 10 H 0.000239 -0.000005 0.404857 0.450442 -0.038337 -0.001314 11 C -0.017626 -0.003780 0.437966 -0.038337 5.378306 0.392218 12 H -0.001122 -0.000001 -0.046852 -0.001314 0.392218 0.458956 13 H 0.000151 -0.001117 -0.049378 0.001745 0.405388 -0.020099 14 C 0.000285 0.000044 0.430537 -0.038954 -0.091576 0.002297 15 H 0.000050 -0.000001 -0.048722 0.001737 0.001751 -0.000002 16 H 0.000000 0.000000 -0.046783 -0.001284 0.002272 -0.000042 13 14 15 16 1 C -0.013361 -0.032684 -0.011552 0.000889 2 H 0.000295 0.000155 0.000309 -0.000005 3 C 0.000354 0.034203 -0.022945 -0.003476 4 H -0.000003 -0.005565 -0.001684 0.000004 5 H 0.000072 -0.020544 0.000076 -0.001048 6 C -0.022121 -0.009939 0.000306 0.000043 7 H 0.000151 0.000285 0.000050 0.000000 8 H -0.001117 0.000044 -0.000001 0.000000 9 C -0.049378 0.430537 -0.048722 -0.046783 10 H 0.001745 -0.038954 0.001737 -0.001284 11 C 0.405388 -0.091576 0.001751 0.002272 12 H -0.020099 0.002297 -0.000002 -0.000042 13 H 0.441613 0.001671 0.001264 0.000000 14 C 0.001671 5.385657 0.404197 0.392062 15 H 0.001264 0.404197 0.439307 -0.019932 16 H 0.000000 0.392062 -0.019932 0.457631 Mulliken charges: 1 1 C -0.267548 2 H 0.220871 3 C -0.456246 4 H 0.221180 5 H 0.255487 6 C -0.449165 7 H 0.253317 8 H 0.220920 9 C -0.265627 10 H 0.220430 11 C -0.449355 12 H 0.218542 13 H 0.253527 14 C -0.451843 15 H 0.255842 16 H 0.219669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046677 3 C 0.020422 6 C 0.025072 9 C -0.045198 11 C 0.022714 14 C 0.023667 APT charges: 1 1 C -0.541853 2 H 0.519228 3 C -0.839217 4 H 0.537655 5 H 0.306621 6 C -0.842208 7 H 0.308229 8 H 0.552413 9 C -0.549544 10 H 0.527168 11 C -0.838316 12 H 0.544467 13 H 0.298327 14 C -0.837007 15 H 0.298480 16 H 0.555559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022625 3 C 0.005059 6 C 0.018433 9 C -0.022376 11 C 0.004477 14 C 0.017032 Electronic spatial extent (au): = 597.4470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0333 Y= 0.0085 Z= 0.0373 Tot= 0.0507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6949 YY= -35.3300 ZZ= -39.3613 XY= 1.5958 XZ= 5.3061 YZ= -0.9364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2328 YY= 4.1321 ZZ= 0.1008 XY= 1.5958 XZ= 5.3061 YZ= -0.9364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7490 YYY= -0.0065 ZZZ= 0.2519 XYY= -0.0466 XXY= -0.3042 XXZ= 0.1996 XZZ= -0.3780 YZZ= 0.0395 YYZ= 0.0107 XYZ= 0.0767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.9516 YYYY= -311.5612 ZZZZ= -85.3841 XXXY= 8.3135 XXXZ= 26.9620 YYYX= 5.0307 YYYZ= -4.8846 ZZZX= 10.2901 ZZZY= -1.8641 XXYY= -120.4425 XXZZ= -84.1832 YYZZ= -71.9237 XXYZ= -1.0355 YYXZ= 9.6077 ZZXY= 0.6918 N-N= 2.279629411870D+02 E-N=-9.939334700822D+02 KE= 2.311519156324D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.107 1.665 79.231 3.119 -0.782 39.946 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034806433 0.001930090 -0.007740108 2 1 -0.001976161 -0.000203319 0.000584377 3 6 -0.013486003 -0.014903151 -0.013238617 4 1 0.004708850 0.000003312 0.000019411 5 1 0.030707995 0.004172507 0.006861816 6 6 -0.017416226 0.017587710 -0.012785075 7 1 0.028525342 0.000626309 0.006312206 8 1 0.001938438 0.000378791 0.000063753 9 6 -0.029167843 -0.005149394 0.008906321 10 1 0.002147780 0.000162845 -0.000586595 11 6 0.013662770 0.015175636 0.010667856 12 1 -0.003340599 0.000023583 0.000011666 13 1 -0.032534081 -0.004503831 -0.006859062 14 6 0.016804782 -0.014760401 0.014064524 15 1 -0.033946935 -0.000294592 -0.006280086 16 1 -0.001434543 -0.000246096 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.034806433 RMS 0.013726253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017971589 RMS 0.005623565 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00316 0.00847 0.01243 0.01422 0.01479 Eigenvalues --- 0.01572 0.01721 0.01795 0.02092 0.02257 Eigenvalues --- 0.02677 0.02746 0.03097 0.03311 0.04701 Eigenvalues --- 0.05375 0.06017 0.07415 0.08624 0.09037 Eigenvalues --- 0.10138 0.11062 0.14862 0.15231 0.15335 Eigenvalues --- 0.18174 0.30062 0.31681 0.32848 0.34502 Eigenvalues --- 0.36581 0.38151 0.38601 0.39093 0.40262 Eigenvalues --- 0.40325 0.40385 0.43317 0.48464 0.54027 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 RFO step: Lambda=-3.76003054D-02 EMin= 3.16236414D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02388574 RMS(Int)= 0.00059652 Iteration 2 RMS(Cart)= 0.00047351 RMS(Int)= 0.00025532 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025532 Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00001675 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001800 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001875 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00058 0.00000 0.00047 0.00047 2.03305 R2 2.62399 -0.01447 0.00000 -0.01087 -0.01094 2.61306 R3 2.62399 -0.01487 0.00000 -0.01188 -0.01195 2.61205 R4 2.02618 -0.00165 0.00000 -0.00105 -0.00137 2.02481 R5 2.02948 -0.01210 0.00000 -0.01068 -0.01055 2.01893 R6 4.19164 -0.00046 0.00000 0.00000 0.00000 4.19165 R7 3.88379 0.01363 0.00000 0.10520 0.10543 3.98923 R8 4.13586 0.00663 0.00000 0.06617 0.06617 4.20203 R9 3.97383 0.01640 0.00000 0.12577 0.12579 4.09961 R10 2.02948 -0.01085 0.00000 -0.01035 -0.01037 2.01911 R11 2.02618 -0.00016 0.00000 0.00006 0.00006 2.02624 R12 4.23296 0.00102 0.00000 0.00000 -0.00001 4.23295 R13 3.92926 0.01797 0.00000 0.13111 0.13123 4.06049 R14 4.03283 0.01547 0.00000 0.11872 0.11882 4.15165 R15 2.03258 0.00048 0.00000 0.00049 0.00049 2.03307 R16 2.62399 -0.01554 0.00000 -0.01174 -0.01168 2.61232 R17 2.62399 -0.01128 0.00000 -0.00942 -0.00934 2.61465 R18 2.02618 -0.00013 0.00000 0.00010 0.00010 2.02628 R19 2.02948 -0.01276 0.00000 -0.01156 -0.01140 2.01808 R20 2.02948 -0.01168 0.00000 -0.01124 -0.01133 2.01815 R21 2.02618 -0.00009 0.00000 0.00030 0.00030 2.02648 A1 2.05675 0.00193 0.00000 0.00421 0.00416 2.06091 A2 2.05675 0.00182 0.00000 0.00350 0.00345 2.06021 A3 2.16968 -0.00375 0.00000 -0.00771 -0.00823 2.16144 A4 2.11931 -0.00191 0.00000 -0.00244 -0.00287 2.11644 A5 2.11396 0.00137 0.00000 0.00156 0.00083 2.11480 A6 1.55983 0.00067 0.00000 0.00091 0.00101 1.56084 A7 2.04991 0.00054 0.00000 0.00088 0.00088 2.05079 A8 1.71555 0.00581 0.00000 0.05731 0.05729 1.77284 A9 1.42519 -0.00560 0.00000 -0.05605 -0.05590 1.36930 A10 2.11396 0.00255 0.00000 0.00418 0.00313 2.11709 A11 2.11931 -0.00144 0.00000 -0.00041 -0.00074 2.11858 A12 1.49493 0.00294 0.00000 0.00841 0.00841 1.50334 A13 2.04991 -0.00112 0.00000 -0.00377 -0.00413 2.04577 A14 1.72210 0.00421 0.00000 0.05362 0.05339 1.77549 A15 1.49906 -0.00093 0.00000 -0.00672 -0.00662 1.49244 A16 1.41966 -0.00469 0.00000 -0.05287 -0.05278 1.36688 A17 2.05675 0.00119 0.00000 0.00263 0.00251 2.05927 A18 2.05675 0.00113 0.00000 0.00125 0.00114 2.05789 A19 2.16968 -0.00232 0.00000 -0.00388 -0.00413 2.16555 A20 1.56950 -0.00119 0.00000 -0.00707 -0.00709 1.56241 A21 1.47583 0.00123 0.00000 0.00385 0.00385 1.47968 A22 1.66743 0.00568 0.00000 0.05853 0.05847 1.72589 A23 2.11931 -0.00103 0.00000 -0.00055 -0.00091 2.11840 A24 2.11396 0.00175 0.00000 0.00413 0.00354 2.11751 A25 2.04991 -0.00071 0.00000 -0.00357 -0.00435 2.04556 A26 1.46779 -0.00527 0.00000 -0.05913 -0.05893 1.40886 A27 1.53088 0.00158 0.00000 0.00711 0.00692 1.53779 A28 1.66806 0.00383 0.00000 0.04501 0.04478 1.71284 A29 1.51534 -0.00145 0.00000 -0.01038 -0.01011 1.50523 A30 2.11396 0.00323 0.00000 0.00865 0.00812 2.12208 A31 2.11931 -0.00164 0.00000 -0.00214 -0.00232 2.11699 A32 2.04991 -0.00158 0.00000 -0.00651 -0.00680 2.04311 A33 1.46704 -0.00420 0.00000 -0.04696 -0.04691 1.42012 A34 1.74931 -0.00390 0.00000 -0.04681 -0.04680 1.70250 D1 0.00000 0.00073 0.00000 0.01543 0.01553 0.01553 D2 3.14159 -0.00431 0.00000 -0.03738 -0.03736 3.10423 D3 -1.40820 0.00302 0.00000 0.03045 0.03059 -1.37761 D4 -3.14159 -0.00452 0.00000 -0.02343 -0.02325 3.11834 D5 0.00000 -0.00957 0.00000 -0.07623 -0.07614 -0.07614 D6 1.73340 -0.00223 0.00000 -0.00840 -0.00819 1.72520 D7 3.14159 0.00340 0.00000 0.03185 0.03194 -3.10966 D8 0.00000 -0.00425 0.00000 -0.03322 -0.03321 -0.03321 D9 1.43974 -0.00328 0.00000 -0.03583 -0.03566 1.40407 D10 0.00000 0.00866 0.00000 0.07071 0.07070 0.07070 D11 3.14159 0.00101 0.00000 0.00564 0.00556 -3.13603 D12 -1.70186 0.00197 0.00000 0.00302 0.00310 -1.69875 D13 1.58385 0.00421 0.00000 0.03447 0.03469 1.61854 D14 -1.55774 -0.00065 0.00000 -0.01631 -0.01627 -1.57402 D15 -0.06208 -0.00043 0.00000 -0.00224 -0.00243 -0.06451 D16 -1.99739 0.00006 0.00000 0.00241 0.00249 -1.99490 D17 0.12113 0.00200 0.00000 0.00850 0.00900 0.13013 D18 -1.99445 -0.00156 0.00000 -0.00219 -0.00225 -1.99670 D19 0.11831 0.00187 0.00000 0.00768 0.00812 0.12643 D20 2.16539 0.00011 0.00000 -0.00024 -0.00007 2.16532 D21 -1.51652 -0.00637 0.00000 -0.04438 -0.04453 -1.56105 D22 1.62507 0.00099 0.00000 0.01819 0.01800 1.64307 D23 0.05677 0.00003 0.00000 -0.00143 -0.00135 0.05542 D24 1.99688 0.00180 0.00000 0.00457 0.00488 2.00175 D25 -0.11229 -0.00118 0.00000 -0.00091 -0.00101 -0.11331 D26 -2.15722 0.00008 0.00000 0.00394 0.00388 -2.15334 D27 2.00733 0.00071 0.00000 0.00546 0.00541 2.01273 D28 -2.15363 -0.00027 0.00000 0.00547 0.00504 -2.14859 D29 -0.10932 -0.00124 0.00000 -0.00125 -0.00134 -0.11067 D30 1.45865 -0.00183 0.00000 -0.02655 -0.02659 1.43206 D31 0.00000 -0.00261 0.00000 -0.02676 -0.02681 -0.02681 D32 3.14159 0.00421 0.00000 0.03790 0.03792 -3.10367 D33 -1.68295 0.00287 0.00000 0.00752 0.00737 -1.67558 D34 3.14159 0.00209 0.00000 0.00731 0.00714 -3.13445 D35 0.00000 0.00891 0.00000 0.07197 0.07187 0.07187 D36 -1.48126 0.00324 0.00000 0.03118 0.03108 -1.45018 D37 3.14159 -0.00223 0.00000 -0.02580 -0.02589 3.11571 D38 0.00000 0.00267 0.00000 0.02356 0.02368 0.02368 D39 1.66033 -0.00146 0.00000 -0.00289 -0.00285 1.65749 D40 0.00000 -0.00693 0.00000 -0.05988 -0.05982 -0.05982 D41 3.14159 -0.00204 0.00000 -0.01051 -0.01025 3.13134 D42 0.05604 0.00007 0.00000 -0.00163 -0.00152 0.05452 D43 -1.57179 -0.00223 0.00000 -0.02957 -0.02981 -1.60160 D44 1.56980 0.00433 0.00000 0.03261 0.03232 1.60213 D45 -0.06140 -0.00036 0.00000 -0.00178 -0.00189 -0.06329 D46 0.36153 -0.00247 0.00000 -0.01495 -0.01455 0.34698 D47 1.52147 0.00415 0.00000 0.03469 0.03486 1.55634 D48 1.94439 0.00203 0.00000 0.02152 0.02221 1.96660 D49 -1.62012 -0.00056 0.00000 -0.01278 -0.01270 -1.63282 D50 -1.19720 -0.00267 0.00000 -0.02595 -0.02536 -1.22255 Item Value Threshold Converged? Maximum Force 0.017485 0.000450 NO RMS Force 0.005675 0.000300 NO Maximum Displacement 0.122449 0.001800 NO RMS Displacement 0.024010 0.001200 NO Predicted change in Energy=-1.533628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307173 -0.207483 0.610104 2 1 0 0.285388 -0.196866 1.685676 3 6 0 0.206172 1.000644 -0.054939 4 1 0 0.123005 1.924953 0.480614 5 1 0 0.256337 1.050910 -1.120946 6 6 0 0.390126 -1.431797 -0.026093 7 1 0 0.444304 -1.501509 -1.090905 8 1 0 0.462230 -2.346047 0.529471 9 6 0 -1.841771 -0.338723 -1.420216 10 1 0 -1.871940 -0.358561 -2.495465 11 6 0 -1.725978 -1.543404 -0.752155 12 1 0 -1.691993 -2.474781 -1.282369 13 1 0 -1.725563 -1.588764 0.314801 14 6 0 -1.882558 0.894312 -0.793838 15 1 0 -1.879501 0.981390 0.270559 16 1 0 -1.964015 1.802984 -1.357448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.382770 2.114249 0.000000 4 H 2.144287 2.445539 1.071485 0.000000 5 H 2.140717 3.071631 1.068370 1.829405 0.000000 6 C 1.382235 2.113333 2.439557 3.405272 2.716696 7 H 2.141668 3.071930 2.718585 3.783325 2.559507 8 H 2.145694 2.446848 3.406970 4.284729 3.782273 9 C 2.959288 3.767160 2.802134 3.549328 2.534304 10 H 3.796830 4.707669 3.481688 4.248680 2.899219 11 C 2.788215 3.435372 3.269786 4.119219 3.285734 12 H 3.566338 4.231811 4.145865 5.075430 4.031444 13 H 2.475310 2.803677 3.251668 3.973777 3.599607 14 C 2.824877 3.469676 2.218124 2.590123 2.169423 15 H 2.512022 2.842111 2.111007 2.223616 2.550083 16 H 3.615457 4.280166 2.655181 2.783703 2.356164 6 7 8 9 10 6 C 0.000000 7 H 1.068467 0.000000 8 H 1.072243 1.827344 0.000000 9 C 2.849519 2.585857 3.624783 0.000000 10 H 3.516615 2.940086 4.306819 1.075855 0.000000 11 C 2.239983 2.196960 2.659898 1.382379 2.112886 12 H 2.645991 2.355352 2.817803 2.145736 2.445889 13 H 2.148718 2.586880 2.325081 2.141586 3.071224 14 C 3.341453 3.352983 4.212969 1.383614 2.113134 15 H 3.326061 3.663119 4.077080 2.145423 3.073501 16 H 4.216431 4.097648 5.163486 2.146110 2.444552 11 12 13 14 15 11 C 0.000000 12 H 1.072261 0.000000 13 H 1.067920 1.826775 0.000000 14 C 2.443095 3.409658 2.723856 0.000000 15 H 2.728388 3.793661 2.575139 1.067957 0.000000 16 H 3.409011 4.287062 3.789093 1.072369 1.825531 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 -1.443027 0.166688 -0.245724 2 1 0 -2.022358 0.242971 -1.149051 3 6 0 -0.909707 1.326652 0.285414 4 1 0 -1.077520 2.278481 -0.177124 5 1 0 -0.355184 1.312762 1.198500 6 6 0 -1.238898 -1.090586 0.291085 7 1 0 -0.696293 -1.223911 1.201813 8 1 0 -1.667978 -1.965320 -0.156614 9 6 0 1.457703 -0.171524 0.232566 10 1 0 2.079290 -0.258960 1.106322 11 6 0 0.910678 -1.327302 -0.292706 12 1 0 1.115803 -2.287721 0.137717 13 1 0 0.314046 -1.306536 -1.178174 14 6 0 1.224675 1.095445 -0.272286 15 1 0 0.636030 1.248241 -1.150171 16 1 0 1.665611 1.963761 0.176690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937284 3.6605222 2.2860253 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 228.2182447270 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= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.001288 0.004600 -0.017824 Ang= 2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724363. 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) = -231.571549655 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029161525 0.001710946 -0.003845345 2 1 -0.002035629 -0.000152017 0.000297879 3 6 -0.016142329 -0.010135858 -0.011630053 4 1 0.005172689 0.000929724 -0.000064660 5 1 0.026248172 0.003995703 0.002955292 6 6 -0.018486303 0.010591006 -0.011106158 7 1 0.024659053 0.000489956 0.002422629 8 1 0.001972211 0.000191929 -0.000022141 9 6 -0.025350188 -0.003424467 0.004898394 10 1 0.002115218 0.000145598 -0.000342968 11 6 0.016182301 0.009482391 0.009503055 12 1 -0.003040396 -0.000100196 0.000025953 13 1 -0.027597701 -0.003635478 -0.002484247 14 6 0.019037037 -0.009189428 0.011495863 15 1 -0.030172609 -0.000730134 -0.002088652 16 1 -0.001723051 -0.000169676 -0.000014841 ------------------------------------------------------------------- Cartesian Forces: Max 0.030172609 RMS 0.011832345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014106839 RMS 0.004232092 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= -1.53D-02 DEPred=-1.53D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0805D+00 Trust test= 9.98D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04350714 RMS(Int)= 0.00807109 Iteration 2 RMS(Cart)= 0.00604791 RMS(Int)= 0.00151834 Iteration 3 RMS(Cart)= 0.00001937 RMS(Int)= 0.00151814 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151814 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00005566 Iteration 2 RMS(Cart)= 0.00002098 RMS(Int)= 0.00006178 Iteration 3 RMS(Cart)= 0.00001333 RMS(Int)= 0.00007084 Iteration 4 RMS(Cart)= 0.00000847 RMS(Int)= 0.00007799 Iteration 5 RMS(Cart)= 0.00000538 RMS(Int)= 0.00008295 Iteration 6 RMS(Cart)= 0.00000342 RMS(Int)= 0.00008624 Iteration 7 RMS(Cart)= 0.00000217 RMS(Int)= 0.00008838 Iteration 8 RMS(Cart)= 0.00000138 RMS(Int)= 0.00008975 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00009063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00034 0.00094 0.00000 0.00094 2.03399 R2 2.61306 -0.00822 -0.02187 0.00000 -0.02228 2.59078 R3 2.61205 -0.00845 -0.02390 0.00000 -0.02437 2.58767 R4 2.02481 -0.00073 -0.00273 0.00000 -0.00439 2.02043 R5 2.01893 -0.00724 -0.02110 0.00000 -0.02047 1.99846 R6 4.19165 -0.00167 0.00001 0.00000 0.00001 4.19165 R7 3.98923 0.01083 0.21087 0.00000 0.21170 4.20093 R8 4.20203 0.00575 0.13233 0.00000 0.13205 4.33408 R9 4.09961 0.01296 0.25157 0.00000 0.25099 4.35061 R10 2.01911 -0.00645 -0.02074 0.00000 -0.02108 1.99802 R11 2.02624 -0.00004 0.00013 0.00000 0.00013 2.02637 R12 4.23295 -0.00081 -0.00001 0.00000 0.00000 4.23295 R13 4.06049 0.01411 0.26247 0.00000 0.26247 4.32296 R14 4.15165 0.01223 0.23765 0.00000 0.23780 4.38945 R15 2.03307 0.00028 0.00098 0.00000 0.00098 2.03405 R16 2.61232 -0.00888 -0.02335 0.00000 -0.02295 2.58936 R17 2.61465 -0.00644 -0.01868 0.00000 -0.01819 2.59647 R18 2.02628 -0.00002 0.00020 0.00000 0.00020 2.02648 R19 2.01808 -0.00760 -0.02281 0.00000 -0.02218 1.99590 R20 2.01815 -0.00711 -0.02267 0.00000 -0.02345 1.99470 R21 2.02648 -0.00001 0.00061 0.00000 0.00061 2.02709 A1 2.06091 0.00120 0.00831 0.00000 0.00788 2.06879 A2 2.06021 0.00113 0.00690 0.00000 0.00664 2.06685 A3 2.16144 -0.00247 -0.01647 0.00000 -0.01954 2.14190 A4 2.11644 -0.00128 -0.00574 0.00000 -0.00831 2.10814 A5 2.11480 0.00066 0.00167 0.00000 -0.00296 2.11183 A6 1.56084 0.00025 0.00201 0.00000 0.00243 1.56326 A7 2.05079 0.00039 0.00177 0.00000 0.00188 2.05267 A8 1.77284 0.00589 0.11458 0.00000 0.11484 1.88768 A9 1.36930 -0.00570 -0.11179 0.00000 -0.11134 1.25796 A10 2.11709 0.00135 0.00626 0.00000 -0.00018 2.11691 A11 2.11858 -0.00088 -0.00147 0.00000 -0.00342 2.11516 A12 1.50334 0.00182 0.01682 0.00000 0.01666 1.52000 A13 2.04577 -0.00085 -0.00827 0.00000 -0.01032 2.03545 A14 1.77549 0.00479 0.10678 0.00000 0.10593 1.88142 A15 1.49244 -0.00088 -0.01325 0.00000 -0.01276 1.47968 A16 1.36688 -0.00506 -0.10557 0.00000 -0.10552 1.26136 A17 2.05927 0.00071 0.00503 0.00000 0.00426 2.06353 A18 2.05789 0.00064 0.00228 0.00000 0.00155 2.05944 A19 2.16555 -0.00145 -0.00826 0.00000 -0.00958 2.15597 A20 1.56241 -0.00109 -0.01418 0.00000 -0.01435 1.54806 A21 1.47968 0.00066 0.00770 0.00000 0.00748 1.48716 A22 1.72589 0.00590 0.11694 0.00000 0.11701 1.84291 A23 2.11840 -0.00068 -0.00183 0.00000 -0.00400 2.11440 A24 2.11751 0.00098 0.00709 0.00000 0.00338 2.12088 A25 2.04556 -0.00065 -0.00869 0.00000 -0.01309 2.03247 A26 1.40886 -0.00566 -0.11786 0.00000 -0.11715 1.29171 A27 1.53779 0.00098 0.01383 0.00000 0.01254 1.55033 A28 1.71284 0.00431 0.08956 0.00000 0.08856 1.80140 A29 1.50523 -0.00133 -0.02022 0.00000 -0.01861 1.48661 A30 2.12208 0.00205 0.01623 0.00000 0.01271 2.13479 A31 2.11699 -0.00106 -0.00465 0.00000 -0.00573 2.11126 A32 2.04311 -0.00119 -0.01359 0.00000 -0.01505 2.02806 A33 1.42012 -0.00463 -0.09383 0.00000 -0.09381 1.32631 A34 1.70250 -0.00432 -0.09360 0.00000 -0.09382 1.60869 D1 0.01553 0.00118 0.03106 0.00000 0.03162 0.04715 D2 3.10423 -0.00411 -0.07472 0.00000 -0.07471 3.02952 D3 -1.37761 0.00305 0.06118 0.00000 0.06195 -1.31566 D4 3.11834 -0.00313 -0.04651 0.00000 -0.04543 3.07291 D5 -0.07614 -0.00842 -0.15229 0.00000 -0.15177 -0.22791 D6 1.72520 -0.00126 -0.01639 0.00000 -0.01511 1.71009 D7 -3.10966 0.00341 0.06387 0.00000 0.06425 -3.04541 D8 -0.03321 -0.00361 -0.06642 0.00000 -0.06627 -0.09948 D9 1.40407 -0.00337 -0.07133 0.00000 -0.07047 1.33360 D10 0.07070 0.00772 0.14141 0.00000 0.14120 0.21190 D11 -3.13603 0.00070 0.01112 0.00000 0.01068 -3.12535 D12 -1.69875 0.00093 0.00621 0.00000 0.00648 -1.69227 D13 1.61854 0.00381 0.06939 0.00000 0.07075 1.68929 D14 -1.57402 -0.00134 -0.03255 0.00000 -0.03261 -1.60662 D15 -0.06451 -0.00039 -0.00486 0.00000 -0.00590 -0.07041 D16 -1.99490 0.00019 0.00497 0.00000 0.00524 -1.98966 D17 0.13013 0.00160 0.01800 0.00000 0.02091 0.15105 D18 -1.99670 -0.00095 -0.00449 0.00000 -0.00466 -2.00135 D19 0.12643 0.00148 0.01625 0.00000 0.01869 0.14513 D20 2.16532 0.00010 -0.00015 0.00000 0.00098 2.16630 D21 -1.56105 -0.00545 -0.08906 0.00000 -0.08974 -1.65079 D22 1.64307 0.00129 0.03600 0.00000 0.03486 1.67794 D23 0.05542 0.00000 -0.00271 0.00000 -0.00232 0.05310 D24 2.00175 0.00122 0.00975 0.00000 0.01157 2.01332 D25 -0.11331 -0.00075 -0.00203 0.00000 -0.00260 -0.11591 D26 -2.15334 0.00020 0.00776 0.00000 0.00739 -2.14595 D27 2.01273 0.00051 0.01081 0.00000 0.01050 2.02324 D28 -2.14859 -0.00009 0.01008 0.00000 0.00755 -2.14104 D29 -0.11067 -0.00080 -0.00269 0.00000 -0.00321 -0.11388 D30 1.43206 -0.00230 -0.05317 0.00000 -0.05347 1.37859 D31 -0.02681 -0.00246 -0.05362 0.00000 -0.05379 -0.08060 D32 -3.10367 0.00405 0.07584 0.00000 0.07605 -3.02762 D33 -1.67558 0.00150 0.01473 0.00000 0.01363 -1.66195 D34 -3.13445 0.00134 0.01428 0.00000 0.01331 -3.12114 D35 0.07187 0.00785 0.14374 0.00000 0.14315 0.21502 D36 -1.45018 0.00326 0.06216 0.00000 0.06169 -1.38849 D37 3.11571 -0.00252 -0.05178 0.00000 -0.05231 3.06340 D38 0.02368 0.00240 0.04736 0.00000 0.04804 0.07172 D39 1.65749 -0.00053 -0.00569 0.00000 -0.00522 1.65227 D40 -0.05982 -0.00632 -0.11963 0.00000 -0.11921 -0.17903 D41 3.13134 -0.00139 -0.02050 0.00000 -0.01886 3.11248 D42 0.05452 0.00002 -0.00304 0.00000 -0.00246 0.05206 D43 -1.60160 -0.00256 -0.05962 0.00000 -0.06106 -1.66266 D44 1.60213 0.00369 0.06465 0.00000 0.06270 1.66483 D45 -0.06329 -0.00031 -0.00378 0.00000 -0.00423 -0.06752 D46 0.34698 -0.00182 -0.02909 0.00000 -0.02665 0.32033 D47 1.55634 0.00389 0.06973 0.00000 0.07090 1.62723 D48 1.96660 0.00238 0.04441 0.00000 0.04848 2.01508 D49 -1.63282 -0.00084 -0.02540 0.00000 -0.02476 -1.65758 D50 -1.22255 -0.00235 -0.05071 0.00000 -0.04718 -1.26974 Item Value Threshold Converged? Maximum Force 0.014420 0.000450 NO RMS Force 0.004264 0.000300 NO Maximum Displacement 0.244495 0.001800 NO RMS Displacement 0.048556 0.001200 NO Predicted change in Energy=-2.312606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330328 -0.200995 0.587551 2 1 0 0.260401 -0.198068 1.661617 3 6 0 0.220293 0.991915 -0.079122 4 1 0 0.111342 1.910468 0.457067 5 1 0 0.382847 1.049772 -1.122490 6 6 0 0.392496 -1.406884 -0.058245 7 1 0 0.548340 -1.463189 -1.102489 8 1 0 0.463605 -2.326599 0.488489 9 6 0 -1.860144 -0.348276 -1.393006 10 1 0 -1.841973 -0.365084 -2.469094 11 6 0 -1.742196 -1.538304 -0.724083 12 1 0 -1.708108 -2.470706 -1.252701 13 1 0 -1.854945 -1.595808 0.324489 14 6 0 -1.885099 0.874757 -0.767371 15 1 0 -1.973433 0.971050 0.280060 16 1 0 -1.952339 1.783207 -1.333819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076343 0.000000 3 C 1.370982 2.108989 0.000000 4 H 2.126795 2.432916 1.069163 0.000000 5 H 2.119296 3.053415 1.057539 1.819207 0.000000 6 C 1.369338 2.106326 2.405062 3.368890 2.677287 7 H 2.120590 3.053477 2.680006 3.742292 2.518485 8 H 2.132082 2.438887 3.375488 4.251802 3.741879 9 C 2.956767 3.721558 2.801896 3.522989 2.656826 10 H 3.753518 4.637957 3.436038 4.189988 2.960572 11 C 2.793588 3.390898 3.266396 4.089590 3.372339 12 H 3.562772 4.187262 4.133493 5.042658 4.096683 13 H 2.605787 2.866405 3.341530 4.022168 3.755070 14 C 2.810902 3.413811 2.218128 2.560805 2.302242 15 H 2.602990 2.874988 2.223035 2.293496 2.743246 16 H 3.583196 4.218330 2.630731 2.735370 2.456762 6 7 8 9 10 6 C 0.000000 7 H 1.057309 0.000000 8 H 1.072311 1.812144 0.000000 9 C 2.824292 2.669874 3.585191 0.000000 10 H 3.448245 2.964294 4.232083 1.076373 0.000000 11 C 2.239982 2.322797 2.637668 1.370233 2.105105 12 H 2.640261 2.475724 2.787264 2.132490 2.435401 13 H 2.287611 2.798147 2.436518 2.122770 3.052697 14 C 3.300936 3.391153 4.164405 1.373991 2.105927 15 H 3.371445 3.767798 4.105739 2.133683 3.059475 16 H 4.159570 4.104388 5.103734 2.134297 2.432321 11 12 13 14 15 11 C 0.000000 12 H 1.072368 0.000000 13 H 1.056183 1.809568 0.000000 14 C 2.417676 3.385113 2.701251 0.000000 15 H 2.712680 3.776962 2.569976 1.055550 0.000000 16 H 3.383545 4.261691 3.765264 1.072691 1.806834 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 -1.448665 0.075795 -0.265127 2 1 0 -1.958075 0.102357 -1.212920 3 6 0 -1.003196 1.255805 0.272206 4 1 0 -1.195369 2.186902 -0.216912 5 1 0 -0.588661 1.289355 1.244535 6 6 0 -1.158555 -1.144200 0.284902 7 1 0 -0.737780 -1.224701 1.251531 8 1 0 -1.507696 -2.053088 -0.164404 9 6 0 1.458353 -0.082463 0.251270 10 1 0 2.012749 -0.122217 1.173031 11 6 0 1.004977 -1.259656 -0.283710 12 1 0 1.256658 -2.203387 0.159010 13 1 0 0.545437 -1.293443 -1.234080 14 6 0 1.147338 1.153723 -0.261530 15 1 0 0.667577 1.273318 -1.194114 16 1 0 1.503645 2.050878 0.206256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6436937 3.6518830 2.3119480 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 228.8745477768 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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.002174 0.010552 -0.032458 Ang= 3.92 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=4724419. 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) = -231.594154918 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018327712 0.001550560 0.005730527 2 1 -0.002084290 -0.000062482 -0.000286588 3 6 -0.020790717 0.000300944 -0.006390965 4 1 0.006008501 0.003591655 0.000175850 5 1 0.018096120 0.004045724 -0.006122148 6 6 -0.019399375 -0.005077228 -0.005094599 7 1 0.017292789 -0.000099036 -0.007080087 8 1 0.002034875 -0.000354773 -0.000030545 9 6 -0.018254558 0.000258033 -0.004229662 10 1 0.001993125 0.000129776 0.000152073 11 6 0.020289105 -0.002797171 0.004600458 12 1 -0.002321437 -0.000455382 -0.000261151 13 1 -0.018610741 -0.002206961 0.007671440 14 6 0.022658256 0.002319551 0.003368702 15 1 -0.023030936 -0.001206728 0.008069807 16 1 -0.002208428 0.000063516 -0.000273112 ------------------------------------------------------------------- Cartesian Forces: Max 0.023030936 RMS 0.009578944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006904579 RMS 0.002956952 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. Linear search step of 0.749 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.24980. Iteration 1 RMS(Cart)= 0.05043912 RMS(Int)= 0.01817264 Iteration 2 RMS(Cart)= 0.01340465 RMS(Int)= 0.00289500 Iteration 3 RMS(Cart)= 0.00008200 RMS(Int)= 0.00289346 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00289346 Iteration 1 RMS(Cart)= 0.00024780 RMS(Int)= 0.00028365 Iteration 2 RMS(Cart)= 0.00013208 RMS(Int)= 0.00031636 Iteration 3 RMS(Cart)= 0.00007139 RMS(Int)= 0.00035739 Iteration 4 RMS(Cart)= 0.00003929 RMS(Int)= 0.00038532 Iteration 5 RMS(Cart)= 0.00002210 RMS(Int)= 0.00040248 Iteration 6 RMS(Cart)= 0.00001272 RMS(Int)= 0.00041275 Iteration 7 RMS(Cart)= 0.00000750 RMS(Int)= 0.00041889 Iteration 8 RMS(Cart)= 0.00000452 RMS(Int)= 0.00042257 Iteration 9 RMS(Cart)= 0.00000277 RMS(Int)= 0.00042479 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00042614 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00042697 Iteration 12 RMS(Cart)= 0.00000069 RMS(Int)= 0.00042748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03399 -0.00015 0.00118 0.00000 0.00118 2.03517 R2 2.59078 0.00616 -0.02784 0.00000 -0.02863 2.56216 R3 2.58767 0.00644 -0.03046 0.00000 -0.03145 2.55622 R4 2.02043 0.00171 -0.00548 0.00000 -0.00800 2.01242 R5 1.99846 0.00421 -0.02558 0.00000 -0.02407 1.97439 R6 4.19165 -0.00351 0.00001 0.00000 0.00000 4.19165 R7 4.20093 0.00533 0.26458 0.00000 0.26426 4.46519 R8 4.33408 0.00443 0.16504 0.00000 0.16370 4.49778 R9 4.35061 0.00642 0.31369 0.00000 0.31014 4.66075 R10 1.99802 0.00468 -0.02635 0.00000 -0.02709 1.97094 R11 2.02637 0.00042 0.00016 0.00000 0.00016 2.02654 R12 4.23295 -0.00370 0.00000 0.00000 0.00000 4.23296 R13 4.32296 0.00690 0.32804 0.00000 0.32537 4.64833 R14 4.38945 0.00608 0.29720 0.00000 0.29559 4.68504 R15 2.03405 -0.00012 0.00122 0.00000 0.00122 2.03527 R16 2.58936 0.00595 -0.02869 0.00000 -0.02790 2.56146 R17 2.59647 0.00439 -0.02273 0.00000 -0.02170 2.57477 R18 2.02648 0.00045 0.00025 0.00000 0.00025 2.02673 R19 1.99590 0.00473 -0.02772 0.00000 -0.02668 1.96922 R20 1.99470 0.00471 -0.02930 0.00000 -0.03087 1.96383 R21 2.02709 0.00034 0.00076 0.00000 0.00076 2.02785 A1 2.06879 -0.00039 0.00985 0.00000 0.00884 2.07763 A2 2.06685 -0.00029 0.00830 0.00000 0.00777 2.07462 A3 2.14190 0.00043 -0.02442 0.00000 -0.03005 2.11186 A4 2.10814 0.00016 -0.01038 0.00000 -0.01509 2.09304 A5 2.11183 -0.00047 -0.00370 0.00000 -0.01341 2.09842 A6 1.56326 -0.00045 0.00303 0.00000 0.00328 1.56654 A7 2.05267 -0.00038 0.00235 0.00000 0.00256 2.05523 A8 1.88768 0.00533 0.14353 0.00000 0.14536 2.03304 A9 1.25796 -0.00502 -0.13915 0.00000 -0.13992 1.11804 A10 2.11691 -0.00071 -0.00022 0.00000 -0.01270 2.10421 A11 2.11516 0.00030 -0.00428 0.00000 -0.00801 2.10714 A12 1.52000 -0.00003 0.02082 0.00000 0.02014 1.54013 A13 2.03545 -0.00041 -0.01290 0.00000 -0.01659 2.01886 A14 1.88142 0.00503 0.13239 0.00000 0.13286 2.01428 A15 1.47968 -0.00052 -0.01594 0.00000 -0.01539 1.46430 A16 1.26136 -0.00500 -0.13188 0.00000 -0.13356 1.12779 A17 2.06353 -0.00029 0.00533 0.00000 0.00381 2.06734 A18 2.05944 -0.00033 0.00193 0.00000 0.00047 2.05991 A19 2.15597 0.00044 -0.01198 0.00000 -0.01411 2.14185 A20 1.54806 -0.00049 -0.01793 0.00000 -0.01847 1.52959 A21 1.48716 -0.00033 0.00935 0.00000 0.00840 1.49557 A22 1.84291 0.00545 0.14624 0.00000 0.14804 1.99094 A23 2.11440 0.00001 -0.00500 0.00000 -0.00905 2.10535 A24 2.12088 -0.00069 0.00422 0.00000 -0.00353 2.11735 A25 2.03247 -0.00018 -0.01636 0.00000 -0.02404 2.00843 A26 1.29171 -0.00549 -0.14641 0.00000 -0.14702 1.14469 A27 1.55033 0.00052 0.01567 0.00000 0.01281 1.56314 A28 1.80140 0.00440 0.11068 0.00000 0.11028 1.91168 A29 1.48661 -0.00099 -0.02326 0.00000 -0.02048 1.46613 A30 2.13479 -0.00029 0.01588 0.00000 0.00821 2.14299 A31 2.11126 0.00005 -0.00716 0.00000 -0.00914 2.10212 A32 2.02806 -0.00032 -0.01881 0.00000 -0.02083 2.00723 A33 1.32631 -0.00481 -0.11724 0.00000 -0.11835 1.20796 A34 1.60869 -0.00447 -0.11725 0.00000 -0.11875 1.48993 D1 0.04715 0.00185 0.03952 0.00000 0.04045 0.08760 D2 3.02952 -0.00329 -0.09337 0.00000 -0.09360 2.93592 D3 -1.31566 0.00264 0.07742 0.00000 0.07865 -1.23701 D4 3.07291 -0.00075 -0.05678 0.00000 -0.05471 3.01820 D5 -0.22791 -0.00589 -0.18968 0.00000 -0.18876 -0.41667 D6 1.71009 0.00004 -0.01888 0.00000 -0.01651 1.69358 D7 -3.04541 0.00281 0.08030 0.00000 0.08076 -2.96464 D8 -0.09948 -0.00233 -0.08282 0.00000 -0.08229 -0.18177 D9 1.33360 -0.00300 -0.08807 0.00000 -0.08701 1.24659 D10 0.21190 0.00542 0.17647 0.00000 0.17569 0.38759 D11 -3.12535 0.00028 0.01335 0.00000 0.01263 -3.11272 D12 -1.69227 -0.00039 0.00810 0.00000 0.00791 -1.68436 D13 1.68929 0.00231 0.08842 0.00000 0.09073 1.78002 D14 -1.60662 -0.00262 -0.04075 0.00000 -0.04200 -1.64863 D15 -0.07041 -0.00050 -0.00738 0.00000 -0.00920 -0.07961 D16 -1.98966 0.00049 0.00655 0.00000 0.00655 -1.98311 D17 0.15105 0.00088 0.02614 0.00000 0.03150 0.18255 D18 -2.00135 0.00038 -0.00582 0.00000 -0.00562 -2.00697 D19 0.14513 0.00077 0.02336 0.00000 0.02745 0.17257 D20 2.16630 0.00031 0.00122 0.00000 0.00361 2.16990 D21 -1.65079 -0.00288 -0.11215 0.00000 -0.11269 -1.76347 D22 1.67794 0.00195 0.04357 0.00000 0.04161 1.71954 D23 0.05310 0.00009 -0.00290 0.00000 -0.00227 0.05082 D24 2.01332 -0.00013 0.01446 0.00000 0.01798 2.03131 D25 -0.11591 -0.00007 -0.00325 0.00000 -0.00430 -0.12021 D26 -2.14595 0.00024 0.00924 0.00000 0.00871 -2.13723 D27 2.02324 -0.00014 0.01313 0.00000 0.01260 2.03583 D28 -2.14104 -0.00005 0.00944 0.00000 0.00484 -2.13620 D29 -0.11388 -0.00009 -0.00401 0.00000 -0.00504 -0.11891 D30 1.37859 -0.00275 -0.06682 0.00000 -0.06778 1.31081 D31 -0.08060 -0.00206 -0.06723 0.00000 -0.06732 -0.14793 D32 -3.02762 0.00328 0.09505 0.00000 0.09592 -2.93171 D33 -1.66195 -0.00065 0.01704 0.00000 0.01437 -1.64758 D34 -3.12114 0.00004 0.01663 0.00000 0.01483 -3.10632 D35 0.21502 0.00539 0.17891 0.00000 0.17807 0.39309 D36 -1.38849 0.00280 0.07710 0.00000 0.07663 -1.31186 D37 3.06340 -0.00273 -0.06537 0.00000 -0.06648 2.99692 D38 0.07172 0.00195 0.06004 0.00000 0.06120 0.13292 D39 1.65227 0.00070 -0.00652 0.00000 -0.00500 1.64727 D40 -0.17903 -0.00483 -0.14899 0.00000 -0.14811 -0.32714 D41 3.11248 -0.00015 -0.02358 0.00000 -0.02043 3.09205 D42 0.05206 0.00008 -0.00307 0.00000 -0.00213 0.04993 D43 -1.66266 -0.00266 -0.07631 0.00000 -0.07898 -1.74164 D44 1.66483 0.00242 0.07837 0.00000 0.07432 1.73915 D45 -0.06752 -0.00039 -0.00529 0.00000 -0.00558 -0.07310 D46 0.32033 -0.00061 -0.03331 0.00000 -0.02866 0.29167 D47 1.62723 0.00308 0.08861 0.00000 0.09106 1.71829 D48 2.01508 0.00286 0.06058 0.00000 0.06798 2.08306 D49 -1.65758 -0.00136 -0.03095 0.00000 -0.02947 -1.68704 D50 -1.26974 -0.00158 -0.05897 0.00000 -0.05254 -1.32228 Item Value Threshold Converged? Maximum Force 0.008507 0.000450 NO RMS Force 0.002895 0.000300 NO Maximum Displacement 0.303212 0.001800 NO RMS Displacement 0.061868 0.001200 NO Predicted change in Energy=-1.240464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357780 -0.193415 0.555779 2 1 0 0.226226 -0.199286 1.624663 3 6 0 0.238318 0.978448 -0.115602 4 1 0 0.097054 1.886730 0.422115 5 1 0 0.538983 1.045751 -1.113940 6 6 0 0.395521 -1.373667 -0.104043 7 1 0 0.676834 -1.411415 -1.107655 8 1 0 0.463577 -2.299599 0.432664 9 6 0 -1.880547 -0.359891 -1.354747 10 1 0 -1.798300 -0.374085 -2.428528 11 6 0 -1.762737 -1.531035 -0.682561 12 1 0 -1.727257 -2.463397 -1.211428 13 1 0 -2.015397 -1.604590 0.325730 14 6 0 -1.889375 0.850565 -0.729325 15 1 0 -2.090349 0.958660 0.284524 16 1 0 -1.938916 1.757482 -1.300794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076966 0.000000 3 C 1.355834 2.101363 0.000000 4 H 2.100677 2.411279 1.064928 0.000000 5 H 2.087182 3.024546 1.044800 1.806104 0.000000 6 C 1.352695 2.096726 2.357391 3.316039 2.625654 7 H 2.086225 3.022891 2.624483 3.681589 2.461038 8 H 2.112430 2.426626 3.331205 4.202356 3.686331 9 C 2.947530 3.652557 2.795750 3.480725 2.808548 10 H 3.686111 4.534051 3.365529 4.102416 3.034298 11 C 2.796302 3.324577 3.259321 4.044781 3.481929 12 H 3.552918 4.121373 4.112253 4.992012 4.178453 13 H 2.770615 2.947369 3.456312 4.081795 3.952444 14 C 2.791252 3.334548 2.218127 2.518998 2.466363 15 H 2.719227 2.916047 2.362877 2.380121 2.979375 16 H 3.539446 4.132200 2.598446 2.670261 2.584852 6 7 8 9 10 6 C 0.000000 7 H 1.042976 0.000000 8 H 1.072397 1.790791 0.000000 9 C 2.787918 2.776140 3.528770 0.000000 10 H 3.348917 2.991161 4.124331 1.077020 0.000000 11 C 2.239983 2.479218 2.605933 1.355468 2.094804 12 H 2.630590 2.626231 2.744016 2.113949 2.419009 13 H 2.459788 3.056144 2.576778 2.095582 3.024436 14 C 3.249451 3.441673 4.100015 1.362510 2.096510 15 H 3.430785 3.900349 4.142551 2.114191 3.036800 16 H 4.084838 4.113558 5.023619 2.118864 2.415603 11 12 13 14 15 11 C 0.000000 12 H 1.072501 0.000000 13 H 1.042064 1.784217 0.000000 14 C 2.385423 3.352768 2.675221 0.000000 15 H 2.690941 3.752358 2.564676 1.039214 0.000000 16 H 3.350761 4.227128 3.735634 1.073094 1.781652 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 -1.443722 -0.017427 -0.296526 2 1 0 -1.848441 -0.032389 -1.294440 3 6 0 -1.095157 1.171309 0.254560 4 1 0 -1.297066 2.077908 -0.266384 5 1 0 -0.876335 1.234413 1.274237 6 6 0 -1.073254 -1.185887 0.275523 7 1 0 -0.827667 -1.226104 1.288375 8 1 0 -1.328755 -2.123402 -0.178151 9 6 0 1.446518 0.007094 0.281270 10 1 0 1.897969 0.005602 1.259105 11 6 0 1.098950 -1.180823 -0.271309 12 1 0 1.390382 -2.104138 0.190012 13 1 0 0.833913 -1.253715 -1.276466 14 6 0 1.065481 1.204231 -0.246087 15 1 0 0.740020 1.308773 -1.227470 16 1 0 1.323086 2.122076 0.246591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7246130 3.6439364 2.3484644 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 229.9791075066 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= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 0.001692 0.015660 -0.033406 Ang= 4.23 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=4724491. 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) = -231.605165590 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0001 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 0.005611200 0.001519674 0.021085883 2 1 -0.002023578 0.000028733 -0.000957924 3 6 -0.025078466 0.015461114 0.003383429 4 1 0.006860888 0.008228629 0.001075096 5 1 0.010010973 0.004893180 -0.019487612 6 6 -0.017952843 -0.027846919 0.007084862 7 1 0.009840749 -0.001321807 -0.022171805 8 1 0.002033686 -0.001327136 0.000163219 9 6 -0.010207608 0.005362777 -0.017451126 10 1 0.001735702 0.000130777 0.000718966 11 6 0.023298146 -0.019453081 -0.006015684 12 1 -0.001096187 -0.001056531 -0.001050262 13 1 -0.009972933 -0.001066698 0.022815526 14 6 0.025479139 0.016880765 -0.012261889 15 1 -0.015944863 -0.000885677 0.024013523 16 1 -0.002594005 0.000452200 -0.000944202 ------------------------------------------------------------------- Cartesian Forces: Max 0.027846919 RMS 0.012643993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028771908 RMS 0.007012659 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00974 0.01236 0.01406 0.01521 Eigenvalues --- 0.01606 0.01712 0.01834 0.02114 0.02258 Eigenvalues --- 0.02634 0.02712 0.03012 0.03268 0.04520 Eigenvalues --- 0.05016 0.05728 0.07112 0.08388 0.08568 Eigenvalues --- 0.09585 0.10581 0.14605 0.14926 0.15093 Eigenvalues --- 0.17413 0.30299 0.30864 0.31802 0.34252 Eigenvalues --- 0.35851 0.38568 0.39077 0.40230 0.40258 Eigenvalues --- 0.40332 0.40728 0.43303 0.48432 0.56912 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 RFO step: Lambda=-1.39253661D-02 EMin= 3.01863408D-03 Quartic linear search produced a step of 0.01682. Iteration 1 RMS(Cart)= 0.03055990 RMS(Int)= 0.00150415 Iteration 2 RMS(Cart)= 0.00105905 RMS(Int)= 0.00057681 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00057680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057680 Iteration 1 RMS(Cart)= 0.00016742 RMS(Int)= 0.00018840 Iteration 2 RMS(Cart)= 0.00008808 RMS(Int)= 0.00021016 Iteration 3 RMS(Cart)= 0.00004705 RMS(Int)= 0.00023714 Iteration 4 RMS(Cart)= 0.00002562 RMS(Int)= 0.00025531 Iteration 5 RMS(Cart)= 0.00001427 RMS(Int)= 0.00026635 Iteration 6 RMS(Cart)= 0.00000814 RMS(Int)= 0.00027290 Iteration 7 RMS(Cart)= 0.00000475 RMS(Int)= 0.00027677 Iteration 8 RMS(Cart)= 0.00000283 RMS(Int)= 0.00027907 Iteration 9 RMS(Cart)= 0.00000172 RMS(Int)= 0.00028045 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00028127 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00028177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03517 -0.00070 0.00002 -0.00162 -0.00160 2.03357 R2 2.56216 0.02794 -0.00048 0.04741 0.04715 2.60930 R3 2.55622 0.02877 -0.00053 0.05219 0.05200 2.60822 R4 2.01242 0.00565 -0.00013 0.00797 0.00737 2.01979 R5 1.97439 0.02099 -0.00040 0.05072 0.05029 2.02467 R6 4.19165 -0.00513 0.00000 0.00000 -0.00002 4.19164 R7 4.46519 -0.00078 0.00444 0.13225 0.13844 4.60363 R8 4.49778 0.00391 0.00275 0.20864 0.21300 4.71078 R9 4.66075 -0.00072 0.00522 0.08526 0.09174 4.75249 R10 1.97094 0.02229 -0.00046 0.05483 0.05440 2.02534 R11 2.02654 0.00136 0.00000 0.00172 0.00172 2.02826 R12 4.23296 -0.00609 0.00000 0.00000 0.00001 4.23296 R13 4.64833 -0.00047 0.00547 0.09867 0.10522 4.75355 R14 4.68504 -0.00028 0.00497 0.08802 0.09422 4.77926 R15 2.03527 -0.00059 0.00002 -0.00203 -0.00201 2.03326 R16 2.56146 0.02695 -0.00047 0.04532 0.04464 2.60610 R17 2.57477 0.01976 -0.00036 0.02953 0.02881 2.60358 R18 2.02673 0.00140 0.00000 0.00128 0.00128 2.02802 R19 1.96922 0.02314 -0.00045 0.05773 0.05710 2.02631 R20 1.96383 0.02399 -0.00052 0.06017 0.05978 2.02361 R21 2.02785 0.00100 0.00001 -0.00004 -0.00003 2.02782 A1 2.07763 -0.00254 0.00015 -0.01534 -0.01524 2.06239 A2 2.07462 -0.00211 0.00013 -0.01470 -0.01485 2.05977 A3 2.11186 0.00455 -0.00051 0.02696 0.02658 2.13844 A4 2.09304 0.00231 -0.00025 0.00315 0.00194 2.09499 A5 2.09842 -0.00082 -0.00023 0.00116 0.00059 2.09900 A6 1.56654 -0.00101 0.00006 -0.01793 -0.01776 1.54878 A7 2.05523 -0.00228 0.00004 -0.02296 -0.02380 2.03143 A8 2.03304 0.00287 0.00244 0.03934 0.04085 2.07389 A9 1.11804 -0.00210 -0.00235 -0.03873 -0.04071 1.07733 A10 2.10421 -0.00200 -0.00021 -0.00495 -0.00485 2.09936 A11 2.10714 0.00184 -0.00013 -0.00174 -0.00215 2.10499 A12 1.54013 -0.00176 0.00034 -0.02436 -0.02387 1.51626 A13 2.01886 -0.00023 -0.00028 -0.00433 -0.00531 2.01355 A14 2.01428 0.00310 0.00223 0.04075 0.04228 2.05656 A15 1.46430 0.00054 -0.00026 0.01715 0.01684 1.48114 A16 1.12779 -0.00286 -0.00225 -0.04027 -0.04199 1.08580 A17 2.06734 -0.00144 0.00006 -0.00314 -0.00287 2.06447 A18 2.05991 -0.00129 0.00001 0.00244 0.00258 2.06249 A19 2.14185 0.00272 -0.00024 -0.00354 -0.00461 2.13725 A20 1.52959 0.00127 -0.00031 0.00566 0.00603 1.53562 A21 1.49557 -0.00132 0.00014 -0.00357 -0.00331 1.49225 A22 1.99094 0.00275 0.00249 0.04626 0.04806 2.03901 A23 2.10535 0.00086 -0.00015 0.00006 -0.00047 2.10488 A24 2.11735 -0.00265 -0.00006 -0.02495 -0.02560 2.09176 A25 2.00843 0.00096 -0.00040 0.00872 0.00771 2.01614 A26 1.14469 -0.00301 -0.00247 -0.04572 -0.04737 1.09732 A27 1.56314 0.00151 0.00022 0.00774 0.00892 1.57206 A28 1.91168 0.00245 0.00185 0.06414 0.06528 1.97696 A29 1.46613 -0.00039 -0.00034 0.00800 0.00745 1.47358 A30 2.14299 -0.00297 0.00014 -0.03778 -0.03844 2.10455 A31 2.10212 0.00127 -0.00015 0.00677 0.00557 2.10769 A32 2.00723 0.00086 -0.00035 0.01089 0.00892 2.01615 A33 1.20796 -0.00337 -0.00199 -0.06357 -0.06430 1.14366 A34 1.48993 -0.00295 -0.00200 -0.07420 -0.07444 1.41549 D1 0.08760 0.00219 0.00068 0.06341 0.06344 0.15104 D2 2.93592 -0.00131 -0.00157 -0.01351 -0.01466 2.92126 D3 -1.23701 0.00120 0.00132 0.02225 0.02287 -1.21414 D4 3.01820 0.00140 -0.00092 0.04475 0.04296 3.06116 D5 -0.41667 -0.00210 -0.00317 -0.03218 -0.03513 -0.45180 D6 1.69358 0.00041 -0.00028 0.00359 0.00240 1.69598 D7 -2.96464 0.00066 0.00136 0.00668 0.00737 -2.95728 D8 -0.18177 -0.00065 -0.00138 -0.03018 -0.03172 -0.21349 D9 1.24659 -0.00131 -0.00146 -0.02466 -0.02619 1.22040 D10 0.38759 0.00150 0.00296 0.02540 0.02787 0.41546 D11 -3.11272 0.00018 0.00021 -0.01145 -0.01122 -3.12394 D12 -1.68436 -0.00047 0.00013 -0.00593 -0.00569 -1.69005 D13 1.78002 -0.00083 0.00153 0.00922 0.01037 1.79039 D14 -1.64863 -0.00350 -0.00071 -0.06188 -0.06092 -1.70954 D15 -0.07961 -0.00107 -0.00015 0.00286 0.00285 -0.07676 D16 -1.98311 0.00085 0.00011 -0.01160 -0.01089 -1.99400 D17 0.18255 0.00024 0.00053 -0.00792 -0.00740 0.17515 D18 -2.00697 0.00209 -0.00009 0.01663 0.01571 -1.99126 D19 0.17257 0.00008 0.00046 -0.00588 -0.00543 0.16714 D20 2.16990 0.00097 0.00006 0.01136 0.01165 2.18156 D21 -1.76347 0.00185 -0.00190 0.00183 0.00015 -1.76332 D22 1.71954 0.00267 0.00070 0.03639 0.03667 1.75621 D23 0.05082 0.00049 -0.00004 -0.00397 -0.00413 0.04670 D24 2.03131 -0.00214 0.00030 0.00272 0.00300 2.03431 D25 -0.12021 0.00025 -0.00007 0.01051 0.01055 -0.10966 D26 -2.13723 -0.00008 0.00015 0.00273 0.00234 -2.13489 D27 2.03583 -0.00137 0.00021 -0.00362 -0.00298 2.03285 D28 -2.13620 -0.00053 0.00008 -0.00386 -0.00383 -2.14004 D29 -0.11891 0.00028 -0.00008 0.01014 0.01019 -0.10873 D30 1.31081 -0.00227 -0.00114 -0.04510 -0.04555 1.26526 D31 -0.14793 -0.00140 -0.00113 -0.04433 -0.04535 -0.19328 D32 -2.93171 0.00117 0.00161 0.00758 0.00869 -2.92302 D33 -1.64758 -0.00207 0.00024 -0.01801 -0.01670 -1.66428 D34 -3.10632 -0.00120 0.00025 -0.01724 -0.01650 -3.12282 D35 0.39309 0.00138 0.00300 0.03466 0.03753 0.43062 D36 -1.31186 0.00114 0.00129 0.03955 0.04015 -1.27171 D37 2.99692 -0.00210 -0.00112 -0.03395 -0.03386 2.96306 D38 0.13292 0.00147 0.00103 0.05288 0.05373 0.18665 D39 1.64727 0.00092 -0.00008 0.01202 0.01080 1.65806 D40 -0.32714 -0.00233 -0.00249 -0.06148 -0.06322 -0.39035 D41 3.09205 0.00125 -0.00034 0.02535 0.02437 3.11642 D42 0.04993 0.00045 -0.00004 -0.00383 -0.00396 0.04597 D43 -1.74164 -0.00163 -0.00133 -0.02991 -0.03046 -1.77210 D44 1.73915 0.00077 0.00125 0.02050 0.02209 1.76123 D45 -0.07310 -0.00084 -0.00009 0.00237 0.00224 -0.07086 D46 0.29167 0.00055 -0.00048 -0.00419 -0.00432 0.28734 D47 1.71829 0.00141 0.00153 0.04062 0.04028 1.75857 D48 2.08306 0.00280 0.00114 0.03406 0.03371 2.11677 D49 -1.68704 -0.00189 -0.00050 -0.04196 -0.04294 -1.72998 D50 -1.32228 -0.00049 -0.00088 -0.04852 -0.04950 -1.37178 Item Value Threshold Converged? Maximum Force 0.028742 0.000450 NO RMS Force 0.006989 0.000300 NO Maximum Displacement 0.130690 0.001800 NO RMS Displacement 0.030814 0.001200 NO Predicted change in Energy=-8.187431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357805 -0.195626 0.545640 2 1 0 0.199790 -0.203691 1.610066 3 6 0 0.238065 1.007096 -0.121956 4 1 0 0.132324 1.916694 0.429262 5 1 0 0.580401 1.099924 -1.132949 6 6 0 0.403598 -1.408125 -0.112182 7 1 0 0.724439 -1.457088 -1.133622 8 1 0 0.480942 -2.326083 0.438603 9 6 0 -1.881109 -0.356229 -1.361709 10 1 0 -1.770784 -0.373669 -2.431850 11 6 0 -1.760762 -1.544893 -0.672881 12 1 0 -1.739318 -2.480710 -1.197763 13 1 0 -2.060715 -1.598686 0.355184 14 6 0 -1.890891 0.867439 -0.728660 15 1 0 -2.159508 0.943892 0.305127 16 1 0 -1.962862 1.777011 -1.293457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076121 0.000000 3 C 1.380783 2.113615 0.000000 4 H 2.127505 2.427938 1.068827 0.000000 5 H 2.132055 3.060785 1.071409 1.818898 0.000000 6 C 1.380210 2.111477 2.420907 3.379522 2.713583 7 H 2.132048 3.061713 2.707809 3.765051 2.561065 8 H 2.136696 2.440476 3.388702 4.257086 3.770569 9 C 2.945591 3.631095 2.808299 3.525290 2.869101 10 H 3.664429 4.499905 3.358214 4.129594 3.063771 11 C 2.791710 3.294607 3.288081 4.096471 3.561988 12 H 3.557948 4.102300 4.151169 5.048507 4.266877 13 H 2.802516 2.937793 3.507443 4.144008 4.058636 14 C 2.794742 3.314801 2.218118 2.556387 2.514912 15 H 2.773664 2.930205 2.436134 2.492839 3.098307 16 H 3.557958 4.126825 2.609456 2.716077 2.636740 6 7 8 9 10 6 C 0.000000 7 H 1.071764 0.000000 8 H 1.073309 1.812825 0.000000 9 C 2.808502 2.837744 3.563808 0.000000 10 H 3.343486 3.014188 4.137837 1.075954 0.000000 11 C 2.239987 2.529074 2.621239 1.379089 2.113252 12 H 2.630782 2.668711 2.762455 2.135510 2.442045 13 H 2.515468 3.161278 2.645012 2.126894 3.058150 14 C 3.289820 3.522410 4.145682 1.377756 2.110837 15 H 3.503660 4.018936 4.205060 2.132173 3.062371 16 H 4.140125 4.207912 5.080117 2.135897 2.440955 11 12 13 14 15 11 C 0.000000 12 H 1.073180 0.000000 13 H 1.072280 1.814637 0.000000 14 C 2.416483 3.384249 2.699135 0.000000 15 H 2.703617 3.763395 2.544989 1.070847 0.000000 16 H 3.385410 4.264660 3.758048 1.073078 1.813347 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 -1.436113 0.003261 -0.304963 2 1 0 -1.805243 -0.006523 -1.315747 3 6 0 -1.077768 1.217442 0.246323 4 1 0 -1.297620 2.125997 -0.271927 5 1 0 -0.900405 1.300913 1.299647 6 6 0 -1.096330 -1.203248 0.272845 7 1 0 -0.887421 -1.260017 1.322518 8 1 0 -1.377207 -2.129573 -0.190862 9 6 0 1.446714 -0.011657 0.299680 10 1 0 1.861784 -0.024588 1.292266 11 6 0 1.076938 -1.212048 -0.269716 12 1 0 1.359571 -2.142287 0.184695 13 1 0 0.852133 -1.259112 -1.317109 14 6 0 1.086569 1.204220 -0.238978 15 1 0 0.824471 1.285363 -1.274079 16 1 0 1.369878 2.122008 0.239454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577001 3.6270936 2.3124167 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 227.3908028871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000109 0.004176 0.007732 Ang= 1.01 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=4724492. 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) = -231.612763991 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.005596336 -0.000443918 -0.000317451 2 1 -0.001261027 -0.000024930 -0.000245513 3 6 -0.015732444 -0.006102534 -0.005411958 4 1 0.004082733 0.003843077 0.001289027 5 1 0.001698158 0.000925146 0.000195207 6 6 -0.014696554 0.001055522 -0.003275404 7 1 0.001649768 0.000302572 -0.000022648 8 1 0.000803369 0.000116065 0.000563210 9 6 -0.005313005 -0.001645887 -0.001977265 10 1 0.001334665 0.000038167 0.000170955 11 6 0.014074162 0.001828577 0.004590344 12 1 -0.000727297 -0.000180202 -0.000412821 13 1 -0.001374135 -0.000714440 -0.000535535 14 6 0.017329813 0.001560426 0.006784754 15 1 -0.006152026 -0.000559766 -0.000845552 16 1 -0.001312517 0.000002126 -0.000549351 ------------------------------------------------------------------- Cartesian Forces: Max 0.017329813 RMS 0.005139855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006017903 RMS 0.001350169 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.60D-03 DEPred=-8.19D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 8.4853D-01 1.2920D+00 Trust test= 9.28D-01 RLast= 4.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01002 0.01231 0.01419 0.01514 Eigenvalues --- 0.01625 0.01709 0.01848 0.02113 0.02259 Eigenvalues --- 0.02626 0.02703 0.03006 0.03261 0.04440 Eigenvalues --- 0.04956 0.05693 0.07002 0.08268 0.08455 Eigenvalues --- 0.09399 0.10391 0.14539 0.14855 0.15027 Eigenvalues --- 0.17416 0.29890 0.30873 0.31531 0.34084 Eigenvalues --- 0.35560 0.38506 0.39077 0.40025 0.40265 Eigenvalues --- 0.40325 0.40394 0.43544 0.48444 0.57141 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 RFO step: Lambda=-2.17836616D-03 EMin= 3.23921384D-03 Quartic linear search produced a step of 0.14489. Iteration 1 RMS(Cart)= 0.03329951 RMS(Int)= 0.00818521 Iteration 2 RMS(Cart)= 0.00562927 RMS(Int)= 0.00061358 Iteration 3 RMS(Cart)= 0.00003473 RMS(Int)= 0.00061219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061219 Iteration 1 RMS(Cart)= 0.00005477 RMS(Int)= 0.00005467 Iteration 2 RMS(Cart)= 0.00002776 RMS(Int)= 0.00006112 Iteration 3 RMS(Cart)= 0.00001407 RMS(Int)= 0.00006845 Iteration 4 RMS(Cart)= 0.00000713 RMS(Int)= 0.00007289 Iteration 5 RMS(Cart)= 0.00000362 RMS(Int)= 0.00007529 Iteration 6 RMS(Cart)= 0.00000183 RMS(Int)= 0.00007654 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00007719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03357 -0.00006 -0.00023 0.00002 -0.00021 2.03336 R2 2.60930 -0.00094 0.00683 0.00398 0.01106 2.62036 R3 2.60822 -0.00177 0.00753 -0.02055 -0.01328 2.59494 R4 2.01979 0.00317 0.00107 0.00072 0.00130 2.02109 R5 2.02467 0.00009 0.00729 -0.00714 -0.00018 2.02449 R6 4.19164 -0.00583 0.00000 0.00000 0.00001 4.19164 R7 4.60363 -0.00090 0.02006 0.16137 0.18137 4.78500 R8 4.71078 0.00162 0.03086 0.27441 0.30541 5.01620 R9 4.75249 -0.00203 0.01329 0.07178 0.08579 4.83829 R10 2.02534 0.00034 0.00788 -0.00502 0.00256 2.02790 R11 2.02826 0.00025 0.00025 0.00086 0.00111 2.02937 R12 4.23296 -0.00602 0.00000 0.00000 -0.00001 4.23295 R13 4.75355 -0.00199 0.01525 -0.01528 0.00060 4.75415 R14 4.77926 -0.00219 0.01365 -0.01899 -0.00465 4.77461 R15 2.03326 -0.00003 -0.00029 -0.00016 -0.00045 2.03281 R16 2.60610 -0.00021 0.00647 -0.01559 -0.00936 2.59674 R17 2.60358 0.00140 0.00417 0.01269 0.01713 2.62071 R18 2.02802 0.00034 0.00019 0.00137 0.00156 2.02957 R19 2.02631 -0.00019 0.00827 -0.00629 0.00172 2.02804 R20 2.02361 -0.00068 0.00866 -0.00342 0.00602 2.02963 R21 2.02782 0.00038 0.00000 0.00078 0.00078 2.02860 A1 2.06239 -0.00008 -0.00221 -0.00043 -0.00269 2.05970 A2 2.05977 0.00019 -0.00215 0.00449 0.00212 2.06189 A3 2.13844 -0.00021 0.00385 -0.00959 -0.00594 2.13250 A4 2.09499 0.00009 0.00028 -0.00890 -0.01080 2.08419 A5 2.09900 -0.00035 0.00008 -0.00586 -0.00604 2.09297 A6 1.54878 0.00015 -0.00257 -0.01580 -0.01773 1.53105 A7 2.03143 -0.00069 -0.00345 -0.01354 -0.01912 2.01232 A8 2.07389 0.00175 0.00592 0.02872 0.03352 2.10740 A9 1.07733 -0.00197 -0.00590 -0.03232 -0.03857 1.03877 A10 2.09936 -0.00059 -0.00070 -0.01216 -0.01312 2.08624 A11 2.10499 -0.00033 -0.00031 -0.00132 -0.00157 2.10343 A12 1.51626 0.00031 -0.00346 0.04013 0.03644 1.55270 A13 2.01355 0.00020 -0.00077 0.00477 0.00383 2.01737 A14 2.05656 0.00186 0.00613 -0.01082 -0.00482 2.05174 A15 1.48114 -0.00037 0.00244 -0.00829 -0.00566 1.47548 A16 1.08580 -0.00199 -0.00608 0.00839 0.00213 1.08794 A17 2.06447 0.00003 -0.00042 0.00102 0.00019 2.06466 A18 2.06249 0.00012 0.00037 -0.00350 -0.00340 2.05909 A19 2.13725 -0.00030 -0.00067 -0.00525 -0.00630 2.13095 A20 1.53562 -0.00086 0.00087 0.02504 0.02570 1.56133 A21 1.49225 -0.00019 -0.00048 -0.01060 -0.01097 1.48129 A22 2.03901 0.00222 0.00696 -0.00764 -0.00087 2.03813 A23 2.10488 -0.00045 -0.00007 -0.00212 -0.00200 2.10287 A24 2.09176 0.00014 -0.00371 -0.00027 -0.00426 2.08750 A25 2.01614 -0.00019 0.00112 -0.00103 -0.00001 2.01613 A26 1.09732 -0.00209 -0.00686 0.00672 -0.00025 1.09708 A27 1.57206 -0.00088 0.00129 -0.02825 -0.02723 1.54483 A28 1.97696 0.00267 0.00946 0.08144 0.09123 2.06819 A29 1.47358 -0.00020 0.00108 0.02828 0.02930 1.50288 A30 2.10455 0.00002 -0.00557 -0.00184 -0.00833 2.09621 A31 2.10769 -0.00035 0.00081 -0.01306 -0.01385 2.09384 A32 2.01615 -0.00024 0.00129 -0.01391 -0.01563 2.00052 A33 1.14366 -0.00248 -0.00932 -0.07161 -0.08072 1.06294 A34 1.41549 -0.00189 -0.01079 -0.08915 -0.09865 1.31684 D1 0.15104 0.00196 0.00919 0.08677 0.09577 0.24680 D2 2.92126 -0.00115 -0.00212 -0.00356 -0.00539 2.91587 D3 -1.21414 0.00094 0.00331 0.01837 0.02098 -1.19316 D4 3.06116 0.00151 0.00622 0.05956 0.06544 3.12660 D5 -0.45180 -0.00160 -0.00509 -0.03077 -0.03571 -0.48751 D6 1.69598 0.00049 0.00035 -0.00884 -0.00935 1.68664 D7 -2.95728 0.00124 0.00107 0.00572 0.00621 -2.95107 D8 -0.21349 -0.00081 -0.00460 -0.01864 -0.02318 -0.23667 D9 1.22040 -0.00101 -0.00379 -0.00389 -0.00773 1.21267 D10 0.41546 0.00172 0.00404 0.03350 0.03717 0.45263 D11 -3.12394 -0.00032 -0.00163 0.00914 0.00779 -3.11615 D12 -1.69005 -0.00053 -0.00082 0.02389 0.02324 -1.66681 D13 1.79039 0.00118 0.00150 0.01837 0.01916 1.80955 D14 -1.70954 -0.00167 -0.00883 -0.06790 -0.07644 -1.78599 D15 -0.07676 -0.00012 0.00041 0.02226 0.02238 -0.05438 D16 -1.99400 -0.00001 -0.00158 -0.03829 -0.03959 -2.03359 D17 0.17515 0.00027 -0.00107 -0.04556 -0.04701 0.12814 D18 -1.99126 -0.00002 0.00228 -0.04616 -0.04445 -2.03570 D19 0.16714 0.00032 -0.00079 -0.03940 -0.04150 0.12564 D20 2.18156 0.00023 0.00169 -0.03460 -0.03149 2.15007 D21 -1.76332 -0.00137 0.00002 -0.02059 -0.01987 -1.78320 D22 1.75621 0.00067 0.00531 0.00363 0.00905 1.76526 D23 0.04670 -0.00001 -0.00060 0.01717 0.01655 0.06324 D24 2.03431 0.00007 0.00043 -0.03382 -0.03379 2.00052 D25 -0.10966 0.00005 0.00153 -0.04048 -0.03897 -0.14863 D26 -2.13489 -0.00027 0.00034 -0.03971 -0.03955 -2.17444 D27 2.03285 0.00033 -0.00043 -0.02830 -0.02902 2.00383 D28 -2.14004 -0.00001 -0.00056 -0.03232 -0.03306 -2.17310 D29 -0.10873 0.00004 0.00148 -0.04031 -0.03893 -0.14765 D30 1.26526 -0.00136 -0.00660 -0.02310 -0.02974 1.23552 D31 -0.19328 -0.00067 -0.00657 -0.02596 -0.03247 -0.22575 D32 -2.92302 0.00077 0.00126 -0.01618 -0.01541 -2.93843 D33 -1.66428 -0.00055 -0.00242 0.01992 0.01766 -1.64663 D34 -3.12282 0.00013 -0.00239 0.01707 0.01492 -3.10789 D35 0.43062 0.00157 0.00544 0.02684 0.03199 0.46261 D36 -1.27171 0.00151 0.00582 0.04641 0.05190 -1.21981 D37 2.96306 -0.00112 -0.00491 -0.03205 -0.03694 2.92612 D38 0.18665 0.00078 0.00778 0.06332 0.07086 0.25751 D39 1.65806 0.00070 0.00156 0.00396 0.00506 1.66313 D40 -0.39035 -0.00193 -0.00916 -0.07451 -0.08378 -0.47413 D41 3.11642 -0.00003 0.00353 0.02086 0.02403 3.14045 D42 0.04597 0.00001 -0.00057 0.01707 0.01652 0.06250 D43 -1.77210 -0.00053 -0.00441 -0.01060 -0.01429 -1.78639 D44 1.76123 0.00090 0.00320 -0.00104 0.00234 1.76358 D45 -0.07086 -0.00016 0.00032 0.01823 0.01854 -0.05231 D46 0.28734 0.00046 -0.00063 0.01227 0.01255 0.29990 D47 1.75857 0.00065 0.00584 0.03922 0.04435 1.80292 D48 2.11677 0.00126 0.00488 0.03326 0.03836 2.15513 D49 -1.72998 -0.00118 -0.00622 -0.05138 -0.05774 -1.78772 D50 -1.37178 -0.00057 -0.00717 -0.05734 -0.06373 -1.43551 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.158582 0.001800 NO RMS Displacement 0.035932 0.001200 NO Predicted change in Energy=-1.267723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367959 -0.188755 0.542545 2 1 0 0.197169 -0.171374 1.604770 3 6 0 0.246201 1.002739 -0.156223 4 1 0 0.216242 1.926551 0.381866 5 1 0 0.605854 1.070861 -1.163059 6 6 0 0.394668 -1.407700 -0.089195 7 1 0 0.734662 -1.469613 -1.105145 8 1 0 0.466476 -2.315475 0.480050 9 6 0 -1.890631 -0.351615 -1.358484 10 1 0 -1.745453 -0.340668 -2.424304 11 6 0 -1.757247 -1.547634 -0.695168 12 1 0 -1.720703 -2.472088 -1.240636 13 1 0 -2.076959 -1.625909 0.326299 14 6 0 -1.902027 0.863914 -0.690926 15 1 0 -2.237660 0.915806 0.328000 16 1 0 -2.007135 1.778216 -1.243539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.386637 2.117084 0.000000 4 H 2.126819 2.428405 1.069517 0.000000 5 H 2.133614 3.061217 1.071312 1.808534 0.000000 6 C 1.373184 2.106425 2.415937 3.372086 2.709436 7 H 2.118951 3.052535 2.692875 3.743514 2.544396 8 H 2.129918 2.436123 3.385840 4.250535 3.766498 9 C 2.956631 3.629363 2.801028 3.557776 2.879942 10 H 3.645789 4.476145 3.303879 4.106472 3.018575 11 C 2.809802 3.317160 3.287654 4.138191 3.558044 12 H 3.571533 4.131326 4.137521 5.072700 4.239265 13 H 2.844257 2.986941 3.541142 4.228691 4.085123 14 C 2.789695 3.278515 2.218121 2.601372 2.560312 15 H 2.838193 2.956433 2.532112 2.654457 3.214478 16 H 3.563727 4.095452 2.619378 2.758142 2.708235 6 7 8 9 10 6 C 0.000000 7 H 1.073119 0.000000 8 H 1.073896 1.816660 0.000000 9 C 2.819397 2.864658 3.576718 0.000000 10 H 3.342365 3.027485 4.150634 1.075717 0.000000 11 C 2.239982 2.526614 2.629764 1.374134 2.108748 12 H 2.633160 2.655584 2.787299 2.130533 2.438162 13 H 2.515788 3.158903 2.639735 2.120622 3.054105 14 C 3.285896 3.545286 4.133946 1.386822 2.116632 15 H 3.535800 4.071711 4.216237 2.137993 3.065317 16 H 4.153460 4.252646 5.084075 2.136110 2.439744 11 12 13 14 15 11 C 0.000000 12 H 1.074004 0.000000 13 H 1.073190 1.816100 0.000000 14 C 2.415894 3.385848 2.695286 0.000000 15 H 2.710389 3.769043 2.546791 1.074035 0.000000 16 H 3.380006 4.259945 3.749312 1.073489 1.807381 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 -1.441495 0.000097 -0.310543 2 1 0 -1.789935 0.014131 -1.328475 3 6 0 -1.079288 1.205900 0.270496 4 1 0 -1.361406 2.122665 -0.202599 5 1 0 -0.928455 1.264752 1.329503 6 6 0 -1.094628 -1.209777 0.238568 7 1 0 -0.914273 -1.279359 1.294132 8 1 0 -1.369398 -2.127636 -0.246497 9 6 0 1.449847 0.002625 0.307359 10 1 0 1.820816 0.018499 1.316962 11 6 0 1.094288 -1.207952 -0.236999 12 1 0 1.374101 -2.125668 0.245688 13 1 0 0.902018 -1.279606 -1.290391 14 6 0 1.072905 1.207671 -0.266273 15 1 0 0.887924 1.266942 -1.322597 16 1 0 1.368827 2.133892 0.188614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611792 3.6057885 2.3080957 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 227.1234711490 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: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000078 0.003190 -0.003211 Ang= 0.52 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) = -231.613761737 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000269603 0.001094523 0.000364635 2 1 -0.000024862 0.000404741 0.000044547 3 6 -0.017173307 -0.004236210 -0.001349000 4 1 0.000557696 0.003567282 0.001117790 5 1 -0.000700237 -0.000250876 -0.001499343 6 6 -0.007321053 -0.000886569 -0.005025950 7 1 0.000091060 -0.001078600 0.000405374 8 1 -0.000242767 -0.000017051 -0.000293321 9 6 0.000264352 0.001331034 0.000163006 10 1 0.000137660 0.000200849 -0.000145323 11 6 0.007393822 0.000300764 0.004754231 12 1 0.000111435 0.000076815 0.000246698 13 1 -0.000136981 -0.000952534 -0.000651401 14 6 0.016479849 0.001167344 0.003358659 15 1 0.000092165 -0.001080249 -0.000803514 16 1 0.000201565 0.000358737 -0.000687089 ------------------------------------------------------------------- Cartesian Forces: Max 0.017173307 RMS 0.004036039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007233434 RMS 0.001396898 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -9.98D-04 DEPred=-1.27D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 1.4270D+00 1.4717D+00 Trust test= 7.87D-01 RLast= 4.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00470 0.00830 0.01204 0.01396 0.01502 Eigenvalues --- 0.01611 0.01705 0.01792 0.02130 0.02273 Eigenvalues --- 0.02619 0.02705 0.02910 0.03277 0.04459 Eigenvalues --- 0.05348 0.05650 0.06847 0.08121 0.08406 Eigenvalues --- 0.09174 0.10114 0.14391 0.14715 0.14942 Eigenvalues --- 0.17252 0.29402 0.31014 0.31463 0.33909 Eigenvalues --- 0.35376 0.38472 0.39071 0.39789 0.40261 Eigenvalues --- 0.40324 0.40397 0.43509 0.48428 0.57330 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.25080216D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89331 0.10669 Iteration 1 RMS(Cart)= 0.03376419 RMS(Int)= 0.00079553 Iteration 2 RMS(Cart)= 0.00086624 RMS(Int)= 0.00026047 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00026047 Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00002539 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00002825 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00003215 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00003502 Iteration 5 RMS(Cart)= 0.00000213 RMS(Int)= 0.00003691 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00003811 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00005 0.00002 -0.00005 -0.00003 2.03333 R2 2.62036 -0.00043 -0.00118 -0.01074 -0.01201 2.60835 R3 2.59494 0.00187 0.00142 0.01226 0.01385 2.60879 R4 2.02109 0.00368 -0.00014 0.01327 0.01330 2.03439 R5 2.02449 0.00214 0.00002 0.00158 0.00170 2.02619 R6 4.19164 -0.00723 0.00000 0.00000 -0.00001 4.19163 R7 4.78500 -0.00364 -0.01935 0.00747 -0.01150 4.77350 R8 5.01620 -0.00105 -0.03259 0.05982 0.02743 5.04362 R9 4.83829 -0.00415 -0.00915 -0.05906 -0.06820 4.77009 R10 2.02790 -0.00086 -0.00027 -0.00010 -0.00027 2.02763 R11 2.02937 -0.00016 -0.00012 0.00031 0.00019 2.02956 R12 4.23295 -0.00508 0.00000 0.00000 0.00001 4.23296 R13 4.75415 -0.00135 -0.00006 0.07391 0.07379 4.82794 R14 4.77461 -0.00170 0.00050 0.06391 0.06448 4.83909 R15 2.03281 0.00016 0.00005 0.00023 0.00028 2.03309 R16 2.59674 0.00126 0.00100 0.01123 0.01233 2.60907 R17 2.62071 -0.00071 -0.00183 -0.00940 -0.01140 2.60932 R18 2.02957 -0.00019 -0.00017 0.00045 0.00029 2.02986 R19 2.02804 -0.00102 -0.00018 -0.00055 -0.00060 2.02743 R20 2.02963 0.00033 -0.00064 0.00084 -0.00018 2.02945 R21 2.02860 0.00064 -0.00008 0.00132 0.00124 2.02984 A1 2.05970 -0.00045 0.00029 0.00015 0.00053 2.06023 A2 2.06189 0.00039 -0.00023 -0.00151 -0.00163 2.06026 A3 2.13250 0.00011 0.00063 -0.00174 -0.00138 2.13112 A4 2.08419 0.00073 0.00115 0.01361 0.01508 2.09926 A5 2.09297 -0.00120 0.00064 -0.01226 -0.01150 2.08147 A6 1.53105 0.00042 0.00189 0.03267 0.03377 1.56482 A7 2.01232 -0.00039 0.00204 -0.00910 -0.00688 2.00543 A8 2.10740 0.00117 -0.00358 -0.03610 -0.03945 2.06795 A9 1.03877 -0.00161 0.00411 0.02674 0.03073 1.06950 A10 2.08624 0.00052 0.00140 0.00869 0.01038 2.09663 A11 2.10343 -0.00003 0.00017 -0.00940 -0.00929 2.09413 A12 1.55270 -0.00108 -0.00389 -0.01929 -0.02357 1.52913 A13 2.01737 -0.00057 -0.00041 -0.00950 -0.01022 2.00716 A14 2.05174 0.00168 0.00051 0.02925 0.02962 2.08136 A15 1.47548 -0.00042 0.00060 0.01280 0.01356 1.48904 A16 1.08794 -0.00176 -0.00023 -0.02857 -0.02891 1.05903 A17 2.06466 -0.00017 -0.00002 -0.00327 -0.00308 2.06158 A18 2.05909 -0.00038 0.00036 0.00274 0.00320 2.06229 A19 2.13095 0.00063 0.00067 -0.00426 -0.00398 2.12696 A20 1.56133 -0.00139 -0.00274 -0.03029 -0.03345 1.52787 A21 1.48129 -0.00057 0.00117 0.01354 0.01495 1.49623 A22 2.03813 0.00197 0.00009 0.03575 0.03575 2.07389 A23 2.10287 -0.00010 0.00021 -0.00912 -0.00892 2.09395 A24 2.08750 0.00061 0.00045 0.01374 0.01451 2.10201 A25 2.01613 -0.00053 0.00000 -0.01318 -0.01353 2.00260 A26 1.09708 -0.00192 0.00003 -0.03300 -0.03304 1.06403 A27 1.54483 -0.00018 0.00291 0.02970 0.03255 1.57737 A28 2.06819 0.00240 -0.00973 0.01035 0.00042 2.06860 A29 1.50288 -0.00080 -0.00313 -0.01589 -0.01889 1.48399 A30 2.09621 -0.00130 0.00089 -0.02500 -0.02391 2.07231 A31 2.09384 0.00017 0.00148 0.00188 0.00367 2.09752 A32 2.00052 0.00054 0.00167 0.01231 0.01413 2.01465 A33 1.06294 -0.00193 0.00861 -0.00332 0.00513 1.06808 A34 1.31684 -0.00129 0.01053 0.00240 0.01242 1.32926 D1 0.24680 0.00099 -0.01022 0.02766 0.01737 0.26417 D2 2.91587 -0.00112 0.00057 0.00696 0.00775 2.92362 D3 -1.19316 0.00015 -0.00224 -0.01888 -0.02119 -1.21436 D4 3.12660 0.00124 -0.00698 0.01375 0.00643 3.13303 D5 -0.48751 -0.00087 0.00381 -0.00695 -0.00319 -0.49070 D6 1.68664 0.00040 0.00100 -0.03279 -0.03213 1.65450 D7 -2.95107 0.00061 -0.00066 0.00816 0.00733 -2.94374 D8 -0.23667 0.00028 0.00247 -0.02126 -0.01876 -0.25543 D9 1.21267 -0.00086 0.00082 -0.01701 -0.01600 1.19667 D10 0.45263 0.00048 -0.00397 0.02185 0.01796 0.47059 D11 -3.11615 0.00015 -0.00083 -0.00757 -0.00813 -3.12428 D12 -1.66681 -0.00099 -0.00248 -0.00332 -0.00537 -1.67218 D13 1.80955 0.00067 -0.00204 -0.00159 -0.00407 1.80547 D14 -1.78599 -0.00105 0.00816 -0.01550 -0.00737 -1.79335 D15 -0.05438 0.00013 -0.00239 -0.00943 -0.01166 -0.06604 D16 -2.03359 0.00034 0.00422 0.02802 0.03287 -2.00072 D17 0.12814 -0.00042 0.00502 0.02297 0.02772 0.15586 D18 -2.03570 0.00052 0.00474 0.03276 0.03756 -1.99815 D19 0.12564 -0.00033 0.00443 0.02546 0.03026 0.15590 D20 2.15007 0.00028 0.00336 0.03255 0.03591 2.18597 D21 -1.78320 0.00003 0.00212 -0.01477 -0.01235 -1.79555 D22 1.76526 0.00023 -0.00097 0.01351 0.01260 1.77785 D23 0.06324 0.00017 -0.00177 -0.01311 -0.01476 0.04848 D24 2.00052 0.00004 0.00360 0.03639 0.03998 2.04050 D25 -0.14863 -0.00044 0.00416 0.02866 0.03304 -0.11560 D26 -2.17444 0.00018 0.00422 0.02827 0.03228 -2.14216 D27 2.00383 0.00006 0.00310 0.03736 0.04030 2.04413 D28 -2.17310 0.00014 0.00353 0.03065 0.03385 -2.13925 D29 -0.14765 -0.00046 0.00415 0.02802 0.03248 -0.11517 D30 1.23552 -0.00128 0.00317 -0.03459 -0.03107 1.20445 D31 -0.22575 0.00020 0.00346 -0.03303 -0.02952 -0.25527 D32 -2.93843 0.00037 0.00164 -0.00719 -0.00562 -2.94405 D33 -1.64663 -0.00159 -0.00188 -0.01361 -0.01489 -1.66151 D34 -3.10789 -0.00012 -0.00159 -0.01205 -0.01334 -3.12123 D35 0.46261 0.00005 -0.00341 0.01379 0.01056 0.47317 D36 -1.21981 0.00095 -0.00554 0.01193 0.00622 -1.21359 D37 2.92612 -0.00139 0.00394 -0.01200 -0.00750 2.91862 D38 0.25751 -0.00010 -0.00756 0.01066 0.00307 0.26058 D39 1.66313 0.00129 -0.00054 -0.00983 -0.01086 1.65226 D40 -0.47413 -0.00105 0.00894 -0.03376 -0.02458 -0.49871 D41 3.14045 0.00024 -0.00256 -0.01110 -0.01401 3.12644 D42 0.06250 0.00019 -0.00176 -0.01264 -0.01435 0.04815 D43 -1.78639 0.00018 0.00153 -0.00777 -0.00605 -1.79244 D44 1.76358 0.00025 -0.00025 0.01628 0.01602 1.77960 D45 -0.05231 0.00004 -0.00198 -0.01143 -0.01369 -0.06601 D46 0.29990 0.00100 -0.00134 -0.01792 -0.01956 0.28034 D47 1.80292 0.00067 -0.00473 0.01876 0.01338 1.81630 D48 2.15513 0.00163 -0.00409 0.01228 0.00751 2.16264 D49 -1.78772 -0.00062 0.00616 -0.00477 0.00121 -1.78652 D50 -1.43551 0.00034 0.00680 -0.01126 -0.00466 -1.44017 Item Value Threshold Converged? Maximum Force 0.003087 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.108399 0.001800 NO RMS Displacement 0.033920 0.001200 NO Predicted change in Energy=-2.999465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374849 -0.194626 0.543296 2 1 0 0.208228 -0.210163 1.606195 3 6 0 0.236303 1.009130 -0.117727 4 1 0 0.211424 1.932400 0.435374 5 1 0 0.588627 1.096573 -1.126618 6 6 0 0.401297 -1.401070 -0.127234 7 1 0 0.741851 -1.444878 -1.143786 8 1 0 0.494604 -2.318866 0.422688 9 6 0 -1.891603 -0.359050 -1.358458 10 1 0 -1.728228 -0.380409 -2.421632 11 6 0 -1.770412 -1.542388 -0.657569 12 1 0 -1.754372 -2.478629 -1.183882 13 1 0 -2.097839 -1.606074 0.362130 14 6 0 -1.892677 0.867256 -0.723826 15 1 0 -2.256023 0.926160 0.285060 16 1 0 -1.974613 1.771890 -1.297160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.380281 2.111723 0.000000 4 H 2.136023 2.441600 1.076553 0.000000 5 H 2.121676 3.052954 1.072212 1.811272 0.000000 6 C 1.380513 2.111945 2.415859 3.385941 2.696679 7 H 2.131682 3.061319 2.707495 3.765780 2.546123 8 H 2.131028 2.435021 3.381468 4.260706 3.751588 9 C 2.963192 3.636018 2.817679 3.590445 2.885157 10 H 3.639814 4.472386 3.331393 4.156178 3.037492 11 C 2.803691 3.288536 3.290681 4.146848 3.570600 12 H 3.568388 4.096617 4.154990 5.093478 4.274926 13 H 2.852927 2.968874 3.538048 4.225975 4.091183 14 C 2.806219 3.317172 2.218117 2.627835 2.524223 15 H 2.871295 3.018138 2.526027 2.668971 3.180238 16 H 3.574134 4.137971 2.619354 2.793957 2.656189 6 7 8 9 10 6 C 0.000000 7 H 1.072975 0.000000 8 H 1.073997 1.810753 0.000000 9 C 2.803410 2.856604 3.564736 0.000000 10 H 3.292550 2.977796 4.097408 1.075866 0.000000 11 C 2.239988 2.560738 2.626817 1.380659 2.112792 12 H 2.631454 2.702106 2.768480 2.131179 2.436233 13 H 2.554836 3.218324 2.689331 2.134953 3.064017 14 C 3.280783 3.530307 4.143063 1.380791 2.113352 15 H 3.556309 4.080523 4.256181 2.117951 3.051536 16 H 4.132958 4.213109 5.078306 2.133437 2.440806 11 12 13 14 15 11 C 0.000000 12 H 1.074156 0.000000 13 H 1.072871 1.808169 0.000000 14 C 2.413653 3.380196 2.709013 0.000000 15 H 2.686651 3.741929 2.538340 1.073937 0.000000 16 H 3.381598 4.257728 3.765511 1.074146 1.816005 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 -1.446432 -0.029398 -0.310283 2 1 0 -1.794532 -0.054437 -1.328103 3 6 0 -1.107594 1.194845 0.229710 4 1 0 -1.414202 2.105677 -0.255411 5 1 0 -0.953807 1.276475 1.287692 6 6 0 -1.064812 -1.220218 0.274637 7 1 0 -0.887074 -1.268393 1.331691 8 1 0 -1.333733 -2.153661 -0.183441 9 6 0 1.450702 0.016727 0.310194 10 1 0 1.804602 0.005232 1.326122 11 6 0 1.106991 -1.186682 -0.272805 12 1 0 1.409874 -2.110338 0.184287 13 1 0 0.924413 -1.246727 -1.328320 14 6 0 1.061965 1.226185 -0.230805 15 1 0 0.906737 1.291284 -1.291468 16 1 0 1.332799 2.146137 0.253061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622676 3.5969278 2.3054739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9931791067 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: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000442 0.000612 -0.007703 Ang= 0.89 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) = -231.613676725 A.U. after 12 cycles NFock= 12 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 -0.001389198 -0.003248604 0.000267344 2 1 0.000441507 -0.000249723 0.000126261 3 6 -0.012033323 0.001913645 -0.005495254 4 1 -0.000913054 -0.001771363 -0.000710902 5 1 -0.000109739 0.000566356 -0.000851892 6 6 -0.010607338 0.000067383 0.000205560 7 1 -0.001210724 0.000452049 -0.000216360 8 1 -0.000269644 -0.000191807 0.000036325 9 6 0.002706765 -0.002553152 0.000613431 10 1 -0.000299046 -0.000391737 -0.000116163 11 6 0.010676147 0.000639123 -0.000655896 12 1 0.000514061 -0.000080733 -0.000173393 13 1 0.000834717 0.001244793 0.000183066 14 6 0.010696816 0.001797776 0.006791046 15 1 0.000675196 0.001736510 -0.000444116 16 1 0.000286855 0.000069484 0.000440943 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033323 RMS 0.003567836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006549130 RMS 0.001415104 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 5 6 7 DE= 8.50D-05 DEPred=-3.00D-04 R=-2.83D-01 Trust test=-2.83D-01 RLast= 2.25D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 1 0 Eigenvalues --- 0.00476 0.00864 0.01172 0.01493 0.01570 Eigenvalues --- 0.01609 0.01703 0.01838 0.02131 0.02318 Eigenvalues --- 0.02608 0.02697 0.03065 0.03290 0.04637 Eigenvalues --- 0.05552 0.06784 0.07316 0.08078 0.08357 Eigenvalues --- 0.09220 0.10115 0.14329 0.14650 0.14932 Eigenvalues --- 0.17211 0.29256 0.31078 0.31977 0.33655 Eigenvalues --- 0.37098 0.38461 0.39068 0.39760 0.40258 Eigenvalues --- 0.40326 0.40408 0.43467 0.48421 0.57390 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.39843855D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42677 0.54589 0.02734 Iteration 1 RMS(Cart)= 0.02177965 RMS(Int)= 0.00031120 Iteration 2 RMS(Cart)= 0.00034464 RMS(Int)= 0.00006153 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006153 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000622 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00006 0.00002 0.00006 0.00008 2.03341 R2 2.60835 0.00282 0.00658 0.00201 0.00856 2.61692 R3 2.60879 -0.00177 -0.00758 -0.00056 -0.00816 2.60063 R4 2.03439 -0.00077 -0.00766 0.00336 -0.00435 2.03004 R5 2.02619 0.00008 -0.00097 0.00227 0.00124 2.02743 R6 4.19163 -0.00655 0.00000 0.00000 0.00001 4.19165 R7 4.77350 -0.00183 0.00163 0.00987 0.01147 4.78497 R8 5.04362 -0.00240 -0.02407 0.02450 0.00045 5.04408 R9 4.77009 -0.00222 0.03675 -0.01419 0.02263 4.79272 R10 2.02763 0.00095 0.00009 -0.00136 -0.00123 2.02639 R11 2.02956 0.00016 -0.00014 0.00022 0.00008 2.02964 R12 4.23296 -0.00593 -0.00001 0.00000 -0.00001 4.23295 R13 4.82794 -0.00341 -0.04232 -0.00159 -0.04384 4.78410 R14 4.83909 -0.00379 -0.03684 -0.01227 -0.04911 4.78998 R15 2.03309 0.00008 -0.00015 0.00041 0.00026 2.03336 R16 2.60907 -0.00187 -0.00681 -0.00133 -0.00812 2.60095 R17 2.60932 0.00255 0.00606 0.00203 0.00813 2.61744 R18 2.02986 0.00016 -0.00021 0.00001 -0.00020 2.02966 R19 2.02743 0.00099 0.00030 -0.00065 -0.00037 2.02706 R20 2.02945 -0.00091 -0.00006 -0.00127 -0.00130 2.02815 R21 2.02984 -0.00020 -0.00073 0.00087 0.00014 2.02998 A1 2.06023 0.00002 -0.00023 -0.00093 -0.00117 2.05906 A2 2.06026 -0.00009 0.00088 0.00099 0.00188 2.06213 A3 2.13112 0.00020 0.00095 0.00088 0.00182 2.13294 A4 2.09926 -0.00057 -0.00835 0.00326 -0.00500 2.09426 A5 2.08147 0.00038 0.00676 -0.00019 0.00653 2.08800 A6 1.56482 -0.00103 -0.01887 0.00256 -0.01612 1.54870 A7 2.00543 -0.00019 0.00447 -0.00263 0.00191 2.00734 A8 2.06795 0.00194 0.02170 -0.00993 0.01172 2.07967 A9 1.06950 -0.00224 -0.01656 0.00642 -0.01009 1.05940 A10 2.09663 -0.00114 -0.00559 0.00510 -0.00048 2.09615 A11 2.09413 0.00052 0.00537 -0.00034 0.00502 2.09915 A12 1.52913 0.00007 0.01251 0.00374 0.01633 1.54546 A13 2.00716 0.00029 0.00575 -0.00170 0.00399 2.01114 A14 2.08136 0.00118 -0.01685 -0.00708 -0.02397 2.05739 A15 1.48904 -0.00027 -0.00762 -0.00442 -0.01207 1.47697 A16 1.05903 -0.00119 0.01651 0.00546 0.02199 1.08102 A17 2.06158 -0.00052 0.00176 -0.00097 0.00077 2.06235 A18 2.06229 -0.00003 -0.00174 -0.00134 -0.00312 2.05917 A19 2.12696 0.00070 0.00246 0.00291 0.00546 2.13243 A20 1.52787 0.00002 0.01847 0.00197 0.02061 1.54848 A21 1.49623 -0.00061 -0.00827 -0.00910 -0.01740 1.47883 A22 2.07389 0.00141 -0.02047 -0.00017 -0.02075 2.05314 A23 2.09395 0.00060 0.00517 -0.00002 0.00514 2.09909 A24 2.10201 -0.00140 -0.00820 0.00236 -0.00583 2.09618 A25 2.00260 0.00055 0.00776 0.00057 0.00827 2.01088 A26 1.06403 -0.00136 0.01895 0.00069 0.01964 1.08367 A27 1.57737 -0.00182 -0.01791 -0.00886 -0.02680 1.55057 A28 2.06860 0.00271 -0.00273 0.00810 0.00543 2.07404 A29 1.48399 -0.00084 0.01003 -0.00311 0.00691 1.49089 A30 2.07231 0.00076 0.01393 0.00366 0.01759 2.08990 A31 2.09752 -0.00006 -0.00173 -0.00224 -0.00398 2.09354 A32 2.01465 -0.00075 -0.00767 0.00007 -0.00750 2.00716 A33 1.06808 -0.00244 -0.00074 -0.00446 -0.00517 1.06290 A34 1.32926 -0.00217 -0.00442 -0.00573 -0.01000 1.31925 D1 0.26417 0.00041 -0.01257 0.00523 -0.00736 0.25681 D2 2.92362 -0.00052 -0.00430 0.00555 0.00126 2.92489 D3 -1.21436 0.00126 0.01158 -0.00474 0.00692 -1.20744 D4 3.13303 0.00094 -0.00547 0.00929 0.00382 3.13685 D5 -0.49070 0.00001 0.00280 0.00961 0.01244 -0.47826 D6 1.65450 0.00179 0.01868 -0.00068 0.01809 1.67260 D7 -2.94374 0.00127 -0.00437 0.00308 -0.00125 -2.94499 D8 -0.25543 0.00051 0.01139 0.01035 0.02177 -0.23366 D9 1.19667 0.00017 0.00938 0.00745 0.01685 1.21352 D10 0.47059 0.00072 -0.01131 -0.00069 -0.01199 0.45860 D11 -3.12428 -0.00004 0.00445 0.00657 0.01103 -3.11325 D12 -1.67218 -0.00038 0.00244 0.00368 0.00610 -1.66608 D13 1.80547 0.00019 0.00181 -0.00307 -0.00124 1.80424 D14 -1.79335 -0.00080 0.00631 -0.00124 0.00504 -1.78831 D15 -0.06604 -0.00015 0.00607 0.00107 0.00708 -0.05896 D16 -2.00072 -0.00010 -0.01776 0.00010 -0.01782 -2.01854 D17 0.15586 0.00038 -0.01461 -0.00198 -0.01644 0.13942 D18 -1.99815 -0.00027 -0.02031 -0.00213 -0.02233 -2.02048 D19 0.15590 0.00044 -0.01621 -0.00059 -0.01687 0.13903 D20 2.18597 -0.00043 -0.01972 -0.00087 -0.02064 2.16533 D21 -1.79555 -0.00029 0.00762 0.00173 0.00942 -1.78613 D22 1.77785 0.00036 -0.00747 -0.00541 -0.01282 1.76503 D23 0.04848 -0.00015 0.00801 0.00529 0.01326 0.06174 D24 2.04050 -0.00045 -0.02200 -0.00651 -0.02847 2.01203 D25 -0.11560 0.00049 -0.01787 -0.01271 -0.03051 -0.14610 D26 -2.14216 0.00009 -0.01742 -0.00687 -0.02431 -2.16647 D27 2.04413 -0.00073 -0.02231 -0.00906 -0.03127 2.01286 D28 -2.13925 -0.00007 -0.01850 -0.00845 -0.02697 -2.16622 D29 -0.11517 0.00047 -0.01756 -0.01306 -0.03063 -0.14580 D30 1.20445 -0.00026 0.01862 -0.00527 0.01337 1.21782 D31 -0.25527 0.00050 0.01781 0.00413 0.02196 -0.23331 D32 -2.94405 0.00100 0.00364 -0.00339 0.00027 -2.94378 D33 -1.66151 -0.00087 0.00805 -0.00752 0.00050 -1.66101 D34 -3.12123 -0.00011 0.00724 0.00187 0.00910 -3.11213 D35 0.47317 0.00040 -0.00693 -0.00564 -0.01260 0.46058 D36 -1.21359 0.00164 -0.00498 0.00587 0.00093 -1.21266 D37 2.91862 -0.00068 0.00531 0.00066 0.00592 2.92454 D38 0.26058 -0.00039 -0.00370 -0.00278 -0.00643 0.25416 D39 1.65226 0.00217 0.00609 0.00818 0.01436 1.66662 D40 -0.49871 -0.00015 0.01638 0.00297 0.01935 -0.47936 D41 3.12644 0.00014 0.00737 -0.00048 0.00700 3.13344 D42 0.04815 -0.00014 0.00778 0.00555 0.01334 0.06149 D43 -1.79244 -0.00021 0.00386 0.00124 0.00514 -1.78730 D44 1.77960 0.00022 -0.00925 -0.00573 -0.01496 1.76464 D45 -0.06601 -0.00022 0.00734 -0.00009 0.00737 -0.05864 D46 0.28034 -0.00009 0.01087 0.00012 0.01101 0.29135 D47 1.81630 -0.00010 -0.00888 -0.00334 -0.01204 1.80426 D48 2.16264 0.00003 -0.00535 -0.00314 -0.00840 2.15425 D49 -1.78652 -0.00021 0.00089 -0.00074 0.00024 -1.78627 D50 -1.44017 -0.00008 0.00441 -0.00054 0.00389 -1.43628 Item Value Threshold Converged? Maximum Force 0.002733 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.071116 0.001800 NO RMS Displacement 0.021735 0.001200 NO Predicted change in Energy=-2.508078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371376 -0.191976 0.543339 2 1 0 0.209129 -0.186722 1.607059 3 6 0 0.239822 1.005424 -0.139767 4 1 0 0.219132 1.933055 0.401613 5 1 0 0.585484 1.079011 -1.152756 6 6 0 0.397609 -1.406411 -0.103476 7 1 0 0.732999 -1.467079 -1.120190 8 1 0 0.474752 -2.317995 0.459218 9 6 0 -1.887523 -0.353257 -1.356588 10 1 0 -1.730332 -0.353647 -2.421050 11 6 0 -1.762160 -1.545810 -0.680955 12 1 0 -1.727852 -2.473283 -1.221515 13 1 0 -2.085662 -1.622964 0.338861 14 6 0 -1.901378 0.867402 -0.702159 15 1 0 -2.250487 0.924356 0.311126 16 1 0 -1.993493 1.777152 -1.265908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 C 1.384813 2.115078 0.000000 4 H 2.135186 2.438577 1.074253 0.000000 5 H 2.130255 3.059461 1.072867 1.810985 0.000000 6 C 1.376195 2.109288 2.417263 3.382160 2.704368 7 H 2.126967 3.058046 2.705130 3.760433 2.550567 8 H 2.130193 2.435245 3.385128 4.259118 3.761698 9 C 2.956071 3.634128 2.802190 3.571623 2.865084 10 H 3.637432 4.473816 3.306484 4.122723 3.004011 11 C 2.807800 3.311814 3.287798 4.147286 3.552987 12 H 3.567328 4.120812 4.140450 5.083415 4.239698 13 H 2.850714 2.989512 3.541946 4.238076 4.081741 14 C 2.799814 3.301198 2.218124 2.617345 2.536198 15 H 2.859071 2.993935 2.532097 2.669210 3.195247 16 H 3.569796 4.118530 2.617528 2.775003 2.674197 6 7 8 9 10 6 C 0.000000 7 H 1.072322 0.000000 8 H 1.074040 1.812535 0.000000 9 C 2.810917 2.857205 3.568991 0.000000 10 H 3.317769 2.999994 4.125167 1.076006 0.000000 11 C 2.239982 2.534748 2.626793 1.376364 2.109548 12 H 2.627891 2.660546 2.774968 2.130316 2.435517 13 H 2.531639 3.177732 2.655800 2.127431 3.058518 14 C 3.288464 3.544644 4.140235 1.385091 2.115373 15 H 3.552012 4.082747 4.238125 2.131973 3.060823 16 H 4.147734 4.240287 5.083161 2.134970 2.438014 11 12 13 14 15 11 C 0.000000 12 H 1.074052 0.000000 13 H 1.072675 1.812690 0.000000 14 C 2.417318 3.385265 2.705477 0.000000 15 H 2.706365 3.763786 2.552798 1.073251 0.000000 16 H 3.381976 4.258959 3.760927 1.074217 1.811172 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 -1.444249 -0.000831 -0.309458 2 1 0 -1.799781 0.002006 -1.325057 3 6 0 -1.079026 1.210144 0.254332 4 1 0 -1.369153 2.131016 -0.216666 5 1 0 -0.913601 1.274271 1.312428 6 6 0 -1.092685 -1.207080 0.252037 7 1 0 -0.908531 -1.276283 1.306158 8 1 0 -1.370421 -2.128092 -0.225625 9 6 0 1.446514 -0.002697 0.308478 10 1 0 1.806562 -0.000364 1.322454 11 6 0 1.089962 -1.208372 -0.251520 12 1 0 1.367691 -2.129923 0.225133 13 1 0 0.902014 -1.277485 -1.305337 14 6 0 1.080103 1.208925 -0.253833 15 1 0 0.909869 1.275294 -1.311417 16 1 0 1.371640 2.129028 0.217716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552341 3.6063546 2.3064732 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 227.0438278374 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: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000556 -0.000504 0.008597 Ang= -0.99 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) = -231.613928652 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000079718 0.000055790 0.000015828 2 1 0.000094791 -0.000013323 0.000007458 3 6 -0.015005396 -0.001042898 -0.003843953 4 1 -0.000204254 -0.000109965 -0.000017659 5 1 -0.000135337 0.000008106 -0.000165635 6 6 -0.009333026 -0.000570310 -0.002184117 7 1 -0.000021169 0.000070126 -0.000202137 8 1 -0.000056867 0.000025761 -0.000046232 9 6 0.000231390 0.000118369 0.000373018 10 1 -0.000053925 -0.000004586 0.000007592 11 6 0.009089881 0.000559804 0.002382715 12 1 0.000055912 0.000027481 0.000049703 13 1 0.000007446 0.000093246 -0.000107411 14 6 0.015092841 0.000950183 0.003922051 15 1 0.000036365 -0.000140555 -0.000228760 16 1 0.000121629 -0.000027228 0.000037537 ------------------------------------------------------------------- Cartesian Forces: Max 0.015092841 RMS 0.003726091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006899342 RMS 0.001232987 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 5 6 7 8 DE= -2.52D-04 DEPred=-2.51D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.2000D+00 4.4259D-01 Trust test= 1.00D+00 RLast= 1.48D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00525 0.00949 0.01202 0.01500 0.01574 Eigenvalues --- 0.01616 0.01704 0.01847 0.02082 0.02333 Eigenvalues --- 0.02609 0.02692 0.03087 0.03196 0.04661 Eigenvalues --- 0.05590 0.06778 0.07348 0.08101 0.08407 Eigenvalues --- 0.09256 0.10147 0.14387 0.14711 0.14937 Eigenvalues --- 0.17258 0.28965 0.30991 0.32136 0.34013 Eigenvalues --- 0.37116 0.38471 0.39070 0.39801 0.40263 Eigenvalues --- 0.40329 0.40409 0.43546 0.48437 0.57707 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.30055154D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98630 0.00710 -0.01366 0.02026 Iteration 1 RMS(Cart)= 0.00175955 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00001 0.00000 -0.00005 -0.00005 2.03336 R2 2.61692 0.00003 -0.00026 0.00012 -0.00014 2.61678 R3 2.60063 -0.00020 0.00029 -0.00013 0.00016 2.60080 R4 2.03004 0.00052 -0.00005 -0.00019 -0.00024 2.02981 R5 2.02743 0.00040 -0.00002 0.00009 0.00008 2.02750 R6 4.19165 -0.00690 0.00000 0.00000 0.00000 4.19164 R7 4.78497 -0.00269 -0.00376 0.00467 0.00093 4.78590 R8 5.04408 -0.00183 -0.00637 0.00304 -0.00333 5.04074 R9 4.79272 -0.00325 -0.00160 -0.00466 -0.00627 4.78645 R10 2.02639 0.00026 -0.00003 0.00043 0.00040 2.02680 R11 2.02964 -0.00005 -0.00002 -0.00014 -0.00017 2.02947 R12 4.23295 -0.00527 0.00000 0.00000 0.00000 4.23296 R13 4.78410 -0.00215 0.00010 0.00069 0.00079 4.78489 R14 4.78998 -0.00230 0.00034 -0.00232 -0.00198 4.78800 R15 2.03336 -0.00002 0.00000 0.00000 0.00001 2.03336 R16 2.60095 -0.00030 0.00022 -0.00054 -0.00032 2.60063 R17 2.61744 -0.00021 -0.00038 -0.00050 -0.00088 2.61656 R18 2.02966 -0.00005 -0.00003 -0.00015 -0.00018 2.02948 R19 2.02706 0.00003 -0.00003 -0.00016 -0.00019 2.02687 R20 2.02815 0.00014 -0.00010 -0.00032 -0.00044 2.02771 R21 2.02998 -0.00005 -0.00003 -0.00017 -0.00020 2.02978 A1 2.05906 -0.00010 0.00007 0.00030 0.00037 2.05943 A2 2.06213 -0.00003 -0.00006 0.00029 0.00023 2.06237 A3 2.13294 0.00018 0.00010 -0.00062 -0.00052 2.13242 A4 2.09426 -0.00031 0.00019 0.00005 0.00028 2.09454 A5 2.08800 -0.00026 0.00011 0.00104 0.00115 2.08915 A6 1.54870 -0.00050 0.00036 0.00061 0.00096 1.54966 A7 2.00734 -0.00016 0.00041 0.00033 0.00076 2.00810 A8 2.07967 0.00183 -0.00058 -0.00323 -0.00379 2.07588 A9 1.05940 -0.00194 0.00072 0.00209 0.00281 1.06222 A10 2.09615 -0.00037 0.00020 -0.00105 -0.00084 2.09531 A11 2.09915 0.00016 0.00002 0.00066 0.00068 2.09984 A12 1.54546 -0.00052 -0.00081 0.00070 -0.00010 1.54536 A13 2.01114 -0.00003 -0.00006 0.00045 0.00039 2.01153 A14 2.05739 0.00151 0.00023 -0.00135 -0.00112 2.05627 A15 1.47697 -0.00032 0.00019 0.00076 0.00095 1.47792 A16 1.08102 -0.00157 -0.00015 0.00105 0.00090 1.08192 A17 2.06235 -0.00012 0.00001 0.00026 0.00027 2.06262 A18 2.05917 -0.00013 0.00009 0.00040 0.00050 2.05967 A19 2.13243 0.00031 0.00008 -0.00065 -0.00056 2.13187 A20 1.54848 -0.00081 -0.00058 -0.00145 -0.00203 1.54645 A21 1.47883 -0.00040 0.00036 -0.00036 0.00000 1.47884 A22 2.05314 0.00171 0.00007 0.00096 0.00102 2.05416 A23 2.09909 0.00014 0.00003 0.00090 0.00093 2.10001 A24 2.09618 -0.00027 0.00007 -0.00094 -0.00086 2.09532 A25 2.01088 -0.00005 -0.00002 0.00055 0.00052 2.01140 A26 1.08367 -0.00164 -0.00005 -0.00031 -0.00036 1.08331 A27 1.55057 -0.00051 0.00070 0.00004 0.00075 1.55132 A28 2.07404 0.00233 -0.00193 0.00331 0.00137 2.07540 A29 1.49089 -0.00076 -0.00056 -0.00225 -0.00281 1.48809 A30 2.08990 -0.00058 0.00009 -0.00163 -0.00152 2.08838 A31 2.09354 0.00012 0.00031 0.00061 0.00095 2.09449 A32 2.00716 0.00001 0.00033 0.00061 0.00099 2.00814 A33 1.06290 -0.00220 0.00167 -0.00210 -0.00043 1.06247 A34 1.31925 -0.00185 0.00205 -0.00261 -0.00057 1.31869 D1 0.25681 0.00070 -0.00195 -0.00349 -0.00545 0.25137 D2 2.92489 -0.00108 0.00004 -0.00002 0.00001 2.92490 D3 -1.20744 0.00069 -0.00038 -0.00314 -0.00350 -1.21094 D4 3.13685 0.00093 -0.00142 -0.00361 -0.00503 3.13182 D5 -0.47826 -0.00086 0.00057 -0.00014 0.00043 -0.47783 D6 1.67260 0.00091 0.00015 -0.00325 -0.00309 1.66951 D7 -2.94499 0.00082 -0.00016 0.00072 0.00057 -2.94442 D8 -0.23366 0.00019 0.00030 0.00099 0.00128 -0.23237 D9 1.21352 -0.00052 0.00003 0.00222 0.00225 1.21577 D10 0.45860 0.00061 -0.00071 0.00084 0.00013 0.45873 D11 -3.11325 -0.00003 -0.00026 0.00110 0.00085 -3.11241 D12 -1.66608 -0.00073 -0.00052 0.00233 0.00182 -1.66426 D13 1.80424 0.00055 -0.00034 -0.00039 -0.00073 1.80351 D14 -1.78831 -0.00119 0.00153 0.00282 0.00434 -1.78397 D15 -0.05896 0.00004 -0.00047 0.00044 -0.00002 -0.05898 D16 -2.01854 -0.00016 0.00083 -0.00137 -0.00055 -2.01909 D17 0.13942 -0.00017 0.00099 -0.00084 0.00015 0.13958 D18 -2.02048 0.00009 0.00096 0.00040 0.00136 -2.01912 D19 0.13903 -0.00014 0.00087 -0.00038 0.00051 0.13954 D20 2.16533 -0.00014 0.00068 -0.00037 0.00029 2.16562 D21 -1.78613 -0.00017 0.00036 -0.00059 -0.00024 -1.78637 D22 1.76503 0.00039 -0.00009 -0.00091 -0.00101 1.76402 D23 0.06174 -0.00001 -0.00042 -0.00140 -0.00182 0.05992 D24 2.01203 -0.00018 0.00081 0.00205 0.00286 2.01490 D25 -0.14610 0.00010 0.00099 0.00329 0.00428 -0.14183 D26 -2.16647 0.00007 0.00092 0.00257 0.00349 -2.16298 D27 2.01286 -0.00018 0.00075 0.00144 0.00219 2.01505 D28 -2.16622 0.00009 0.00082 0.00255 0.00337 -2.16286 D29 -0.14580 0.00008 0.00099 0.00312 0.00412 -0.14168 D30 1.21782 -0.00076 0.00062 -0.00082 -0.00019 1.21763 D31 -0.23331 0.00020 0.00055 0.00054 0.00109 -0.23222 D32 -2.94378 0.00067 0.00035 -0.00094 -0.00060 -2.94438 D33 -1.66101 -0.00103 -0.00027 -0.00094 -0.00120 -1.66221 D34 -3.11213 -0.00007 -0.00034 0.00042 0.00009 -3.11205 D35 0.46058 0.00040 -0.00055 -0.00106 -0.00160 0.45897 D36 -1.21266 0.00115 -0.00111 0.00157 0.00046 -1.21220 D37 2.92454 -0.00112 0.00072 -0.00188 -0.00116 2.92338 D38 0.25416 -0.00004 -0.00137 -0.00106 -0.00243 0.25173 D39 1.66662 0.00142 -0.00023 0.00166 0.00143 1.66805 D40 -0.47936 -0.00085 0.00159 -0.00178 -0.00019 -0.47955 D41 3.13344 0.00024 -0.00049 -0.00097 -0.00146 3.13198 D42 0.06149 0.00000 -0.00042 -0.00126 -0.00169 0.05981 D43 -1.78730 0.00001 0.00026 0.00066 0.00091 -1.78638 D44 1.76464 0.00041 0.00005 -0.00087 -0.00081 1.76383 D45 -0.05864 0.00000 -0.00039 0.00008 -0.00031 -0.05895 D46 0.29135 0.00038 -0.00028 0.00040 0.00009 0.29145 D47 1.80426 0.00065 -0.00082 0.00144 0.00062 1.80488 D48 2.15425 0.00103 -0.00071 0.00176 0.00103 2.15528 D49 -1.78627 -0.00034 0.00116 0.00070 0.00187 -1.78440 D50 -1.43628 0.00004 0.00127 0.00102 0.00227 -1.43401 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007083 0.001800 NO RMS Displacement 0.001760 0.001200 NO Predicted change in Energy=-3.128308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372586 -0.192201 0.543930 2 1 0 0.212877 -0.187443 1.608009 3 6 0 0.239951 1.005299 -0.138641 4 1 0 0.215824 1.932553 0.402992 5 1 0 0.582943 1.080091 -1.152492 6 6 0 0.397240 -1.406257 -0.103844 7 1 0 0.730923 -1.465419 -1.121433 8 1 0 0.474470 -2.318612 0.457418 9 6 0 -1.886681 -0.353496 -1.357074 10 1 0 -1.729125 -0.354756 -2.421485 11 6 0 -1.762807 -1.545393 -0.680358 12 1 0 -1.728135 -2.473750 -1.219185 13 1 0 -2.086509 -1.620217 0.339465 14 6 0 -1.900646 0.866947 -0.703233 15 1 0 -2.251341 0.922803 0.309318 16 1 0 -1.990155 1.777109 -1.266535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076009 0.000000 3 C 1.384738 2.115219 0.000000 4 H 2.135186 2.438537 1.074127 0.000000 5 H 2.130920 3.060058 1.072908 1.811352 0.000000 6 C 1.376281 2.109488 2.416930 3.381930 2.704824 7 H 2.126717 3.058014 2.703956 3.759709 2.549996 8 H 2.130608 2.436016 3.385065 4.259374 3.762281 9 C 2.957046 3.636955 2.802404 3.569927 2.862878 10 H 3.638310 4.476181 3.307324 4.122169 3.002464 11 C 2.808899 3.314209 3.287937 4.145448 3.552270 12 H 3.567502 4.121621 4.140619 5.081923 4.239731 13 H 2.850996 2.991525 3.540386 4.234022 4.079653 14 C 2.800856 3.304627 2.218122 2.615090 2.532880 15 H 2.860641 2.998602 2.532589 2.667447 3.192929 16 H 3.569105 4.120173 2.615571 2.770889 2.668272 6 7 8 9 10 6 C 0.000000 7 H 1.072535 0.000000 8 H 1.073952 1.812865 0.000000 9 C 2.809838 2.853726 3.567787 0.000000 10 H 3.316405 2.995921 4.123184 1.076009 0.000000 11 C 2.239984 2.533700 2.626368 1.376194 2.109568 12 H 2.626927 2.659559 2.772461 2.130640 2.436322 13 H 2.532056 3.177437 2.657119 2.126678 3.058097 14 C 3.287401 3.541183 4.139574 1.384624 2.115270 15 H 3.551085 4.079773 4.237777 2.130441 3.059764 16 H 4.145519 4.235482 5.081469 2.135037 2.438626 11 12 13 14 15 11 C 0.000000 12 H 1.073957 0.000000 13 H 1.072576 1.812826 0.000000 14 C 2.416383 3.384704 2.703284 0.000000 15 H 2.703722 3.761202 2.548534 1.073018 0.000000 16 H 3.381466 4.259190 3.759035 1.074112 1.811456 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 -1.445510 -0.002833 -0.308860 2 1 0 -1.803853 -0.001296 -1.323446 3 6 0 -1.080771 1.208853 0.253527 4 1 0 -1.369243 2.129114 -0.219393 5 1 0 -0.912286 1.274789 1.311070 6 6 0 -1.090476 -1.208057 0.252866 7 1 0 -0.903968 -1.275190 1.306925 8 1 0 -1.366696 -2.130258 -0.223180 9 6 0 1.446345 -0.001154 0.308624 10 1 0 1.806530 0.000936 1.322556 11 6 0 1.091733 -1.206637 -0.252597 12 1 0 1.369665 -2.128682 0.222766 13 1 0 0.903451 -1.273867 -1.306376 14 6 0 1.078662 1.209710 -0.253337 15 1 0 0.909707 1.274655 -1.310978 16 1 0 1.366791 2.130505 0.218717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573412 3.6058856 2.3067283 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 227.0638347021 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: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000145 -0.000620 Ang= 0.07 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) = -231.613931671 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000020275 0.000058044 -0.000079405 2 1 0.000009752 0.000003695 -0.000000262 3 6 -0.015245881 -0.001070528 -0.003921210 4 1 0.000030826 -0.000031095 0.000009395 5 1 0.000031503 -0.000014697 -0.000024889 6 6 -0.009323185 -0.000546625 -0.002466121 7 1 -0.000023475 -0.000010080 -0.000024878 8 1 0.000023135 0.000005150 -0.000000507 9 6 0.000160675 0.000040723 -0.000008597 10 1 0.000012451 -0.000008859 0.000009745 11 6 0.009305495 0.000487429 0.002540588 12 1 -0.000017879 0.000004648 -0.000003678 13 1 -0.000023376 -0.000007855 -0.000030932 14 6 0.015011135 0.001046082 0.004034806 15 1 0.000035379 0.000048649 -0.000037534 16 1 -0.000006831 -0.000004683 0.000003480 ------------------------------------------------------------------- Cartesian Forces: Max 0.015245881 RMS 0.003759168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006891021 RMS 0.001233653 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 5 6 7 8 9 DE= -3.02D-06 DEPred=-3.13D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.2000D+00 5.4329D-02 Trust test= 9.65D-01 RLast= 1.81D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00501 0.00927 0.01220 0.01448 0.01568 Eigenvalues --- 0.01659 0.01733 0.01935 0.02037 0.02423 Eigenvalues --- 0.02589 0.02803 0.02945 0.03127 0.04826 Eigenvalues --- 0.05682 0.06829 0.07358 0.08084 0.08410 Eigenvalues --- 0.09260 0.10148 0.14380 0.14706 0.14757 Eigenvalues --- 0.17207 0.28771 0.30762 0.32096 0.34016 Eigenvalues --- 0.37173 0.38535 0.39075 0.39816 0.40266 Eigenvalues --- 0.40328 0.40406 0.44381 0.48569 0.57706 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.25401381D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92444 0.12048 -0.01660 -0.03123 0.00290 Iteration 1 RMS(Cart)= 0.00076180 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00001 -0.00001 -0.00001 2.03335 R2 2.61678 0.00003 0.00002 -0.00037 -0.00034 2.61643 R3 2.60080 -0.00012 0.00005 -0.00009 -0.00003 2.60076 R4 2.02981 0.00059 0.00020 -0.00029 -0.00009 2.02971 R5 2.02750 0.00030 0.00010 0.00003 0.00013 2.02764 R6 4.19164 -0.00689 0.00000 0.00000 0.00000 4.19164 R7 4.78590 -0.00268 -0.00041 0.00022 -0.00018 4.78572 R8 5.04074 -0.00178 0.00016 -0.00066 -0.00050 5.04025 R9 4.78645 -0.00318 -0.00069 0.00010 -0.00059 4.78585 R10 2.02680 0.00010 -0.00010 0.00013 0.00003 2.02682 R11 2.02947 0.00000 0.00002 -0.00004 -0.00003 2.02945 R12 4.23296 -0.00531 0.00000 0.00000 0.00000 4.23296 R13 4.78489 -0.00213 0.00006 0.00165 0.00172 4.78661 R14 4.78800 -0.00232 -0.00022 -0.00036 -0.00058 4.78742 R15 2.03336 -0.00001 0.00002 -0.00002 0.00000 2.03337 R16 2.60063 -0.00005 0.00004 0.00016 0.00020 2.60083 R17 2.61656 0.00014 0.00006 -0.00012 -0.00006 2.61650 R18 2.02948 0.00000 0.00001 -0.00003 -0.00003 2.02946 R19 2.02687 0.00008 -0.00002 0.00003 0.00001 2.02688 R20 2.02771 0.00028 -0.00005 -0.00010 -0.00016 2.02755 R21 2.02978 -0.00001 0.00005 -0.00006 0.00000 2.02977 A1 2.05943 -0.00017 -0.00006 0.00017 0.00011 2.05954 A2 2.06237 -0.00004 0.00001 0.00001 0.00003 2.06240 A3 2.13242 0.00027 0.00010 -0.00017 -0.00007 2.13235 A4 2.09454 -0.00026 0.00021 -0.00037 -0.00015 2.09440 A5 2.08915 -0.00036 -0.00010 -0.00032 -0.00042 2.08873 A6 1.54966 -0.00047 0.00021 0.00121 0.00141 1.55107 A7 2.00810 -0.00017 -0.00011 0.00029 0.00018 2.00828 A8 2.07588 0.00192 -0.00040 -0.00007 -0.00046 2.07542 A9 1.06222 -0.00197 0.00032 -0.00005 0.00027 1.06249 A10 2.09531 -0.00036 0.00037 -0.00043 -0.00005 2.09525 A11 2.09984 0.00014 -0.00008 0.00009 0.00001 2.09984 A12 1.54536 -0.00054 -0.00003 0.00004 0.00001 1.54536 A13 2.01153 -0.00004 -0.00015 0.00013 -0.00002 2.01151 A14 2.05627 0.00156 -0.00014 -0.00035 -0.00049 2.05578 A15 1.47792 -0.00032 -0.00021 0.00089 0.00068 1.47860 A16 1.08192 -0.00158 0.00009 0.00016 0.00026 1.08218 A17 2.06262 -0.00011 -0.00007 -0.00028 -0.00035 2.06228 A18 2.05967 -0.00010 -0.00008 -0.00012 -0.00019 2.05948 A19 2.13187 0.00027 0.00019 0.00053 0.00072 2.13259 A20 1.54645 -0.00080 0.00006 -0.00123 -0.00117 1.54527 A21 1.47884 -0.00037 -0.00033 0.00038 0.00006 1.47889 A22 2.05416 0.00170 0.00001 0.00104 0.00105 2.05521 A23 2.10001 0.00012 -0.00009 -0.00006 -0.00015 2.09987 A24 2.09532 -0.00025 0.00023 0.00004 0.00027 2.09559 A25 2.01140 -0.00005 -0.00005 -0.00004 -0.00010 2.01130 A26 1.08331 -0.00167 -0.00003 -0.00074 -0.00077 1.08255 A27 1.55132 -0.00055 -0.00026 -0.00043 -0.00069 1.55063 A28 2.07540 0.00226 -0.00011 0.00008 -0.00003 2.07537 A29 1.48809 -0.00068 -0.00010 -0.00044 -0.00053 1.48756 A30 2.08838 -0.00047 0.00025 0.00060 0.00086 2.08924 A31 2.09449 0.00007 -0.00011 -0.00001 -0.00011 2.09438 A32 2.00814 -0.00004 0.00003 -0.00026 -0.00022 2.00792 A33 1.06247 -0.00220 0.00018 -0.00011 0.00007 1.06254 A34 1.31869 -0.00182 0.00023 0.00030 0.00053 1.31922 D1 0.25137 0.00080 0.00029 -0.00033 -0.00003 0.25133 D2 2.92490 -0.00112 0.00029 -0.00121 -0.00092 2.92398 D3 -1.21094 0.00075 -0.00009 -0.00060 -0.00068 -1.21163 D4 3.13182 0.00107 0.00054 -0.00028 0.00026 3.13208 D5 -0.47783 -0.00085 0.00054 -0.00116 -0.00062 -0.47845 D6 1.66951 0.00102 0.00016 -0.00055 -0.00039 1.66912 D7 -2.94442 0.00085 0.00009 0.00002 0.00010 -2.94432 D8 -0.23237 0.00016 0.00042 -0.00050 -0.00009 -0.23246 D9 1.21577 -0.00055 0.00016 0.00055 0.00071 1.21648 D10 0.45873 0.00060 -0.00015 -0.00006 -0.00020 0.45852 D11 -3.11241 -0.00009 0.00018 -0.00058 -0.00040 -3.11280 D12 -1.66426 -0.00080 -0.00008 0.00048 0.00040 -1.66386 D13 1.80351 0.00057 -0.00017 0.00083 0.00065 1.80416 D14 -1.78397 -0.00128 -0.00009 -0.00017 -0.00026 -1.78423 D15 -0.05898 0.00001 -0.00008 -0.00054 -0.00061 -0.05959 D16 -2.01909 -0.00005 0.00029 0.00092 0.00121 -2.01788 D17 0.13958 -0.00012 0.00017 0.00129 0.00146 0.14104 D18 -2.01912 0.00005 0.00009 0.00083 0.00092 -2.01819 D19 0.13954 -0.00010 0.00018 0.00130 0.00149 0.14103 D20 2.16562 -0.00013 0.00016 0.00077 0.00092 2.16654 D21 -1.78637 -0.00018 0.00015 0.00002 0.00017 -1.78620 D22 1.76402 0.00043 -0.00017 0.00051 0.00035 1.76437 D23 0.05992 0.00001 0.00027 -0.00050 -0.00023 0.05969 D24 2.01490 -0.00020 -0.00026 0.00053 0.00026 2.01516 D25 -0.14183 0.00005 -0.00064 0.00112 0.00048 -0.14135 D26 -2.16298 0.00004 -0.00033 0.00054 0.00021 -2.16277 D27 2.01505 -0.00020 -0.00034 0.00065 0.00031 2.01536 D28 -2.16286 0.00005 -0.00041 0.00071 0.00030 -2.16256 D29 -0.14168 0.00004 -0.00065 0.00103 0.00038 -0.14131 D30 1.21763 -0.00076 -0.00018 -0.00065 -0.00082 1.21680 D31 -0.23222 0.00015 0.00016 -0.00037 -0.00021 -0.23242 D32 -2.94438 0.00066 -0.00006 -0.00019 -0.00025 -2.94463 D33 -1.66221 -0.00101 -0.00036 -0.00124 -0.00159 -1.66380 D34 -3.11205 -0.00010 -0.00002 -0.00096 -0.00098 -3.11303 D35 0.45897 0.00041 -0.00024 -0.00079 -0.00103 0.45795 D36 -1.21220 0.00112 0.00003 0.00016 0.00019 -1.21201 D37 2.92338 -0.00107 0.00025 0.00014 0.00039 2.92377 D38 0.25173 0.00000 -0.00022 -0.00059 -0.00082 0.25091 D39 1.66805 0.00136 0.00021 0.00073 0.00094 1.66900 D40 -0.47955 -0.00082 0.00043 0.00071 0.00114 -0.47841 D41 3.13198 0.00025 -0.00004 -0.00002 -0.00007 3.13191 D42 0.05981 0.00001 0.00027 -0.00042 -0.00015 0.05966 D43 -1.78638 0.00000 0.00003 0.00043 0.00047 -1.78592 D44 1.76383 0.00044 -0.00016 0.00061 0.00044 1.76427 D45 -0.05895 -0.00001 -0.00009 -0.00055 -0.00064 -0.05959 D46 0.29145 0.00036 -0.00010 -0.00094 -0.00104 0.29040 D47 1.80488 0.00060 -0.00034 -0.00062 -0.00097 1.80392 D48 2.15528 0.00097 -0.00035 -0.00101 -0.00137 2.15391 D49 -1.78440 -0.00038 0.00007 0.00012 0.00020 -1.78421 D50 -1.43401 -0.00001 0.00006 -0.00026 -0.00021 -1.43422 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003102 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-5.205752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372709 -0.192354 0.543890 2 1 0 0.213977 -0.187955 1.608113 3 6 0 0.239338 1.005116 -0.138220 4 1 0 0.215570 1.932132 0.403742 5 1 0 0.582337 1.079980 -1.152138 6 6 0 0.397259 -1.406187 -0.104269 7 1 0 0.730136 -1.464860 -1.122164 8 1 0 0.475453 -2.318670 0.456626 9 6 0 -1.886024 -0.353532 -1.356620 10 1 0 -1.727596 -0.355170 -2.420903 11 6 0 -1.763032 -1.545584 -0.679802 12 1 0 -1.728454 -2.473856 -1.218755 13 1 0 -2.087234 -1.620556 0.339854 14 6 0 -1.901094 0.867281 -0.703564 15 1 0 -2.252101 0.924444 0.308719 16 1 0 -1.989828 1.777026 -1.267658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.384556 2.115122 0.000000 4 H 2.134894 2.438294 1.074079 0.000000 5 H 2.130560 3.059793 1.072978 1.811476 0.000000 6 C 1.376264 2.109486 2.416707 3.381635 2.704312 7 H 2.126679 3.057993 2.703667 3.759351 2.549305 8 H 2.130585 2.436030 3.384841 4.259067 3.761697 9 C 2.956314 3.636903 2.801354 3.569290 2.861743 10 H 3.637003 4.475560 3.306033 4.121440 3.000868 11 C 2.808922 3.314555 3.287684 4.145291 3.552103 12 H 3.567500 4.121840 4.140412 5.081776 4.239568 13 H 2.851791 2.992724 3.540571 4.234215 4.079895 14 C 2.801632 3.306190 2.218120 2.615396 2.532565 15 H 2.862197 3.001233 2.532495 2.667183 3.192543 16 H 3.569558 4.121646 2.615465 2.771537 2.667442 6 7 8 9 10 6 C 0.000000 7 H 1.072549 0.000000 8 H 1.073938 1.812852 0.000000 9 C 2.808888 2.852072 3.567381 0.000000 10 H 3.314580 2.993089 4.121763 1.076011 0.000000 11 C 2.239984 2.533395 2.626775 1.376299 2.109449 12 H 2.626910 2.659336 2.772758 2.130636 2.435978 13 H 2.532964 3.177942 2.658639 2.126937 3.058157 14 C 3.287892 3.540831 4.140567 1.384592 2.115123 15 H 3.552676 4.080434 4.240191 2.130866 3.059960 16 H 4.145420 4.234289 5.081879 2.134939 2.438237 11 12 13 14 15 11 C 0.000000 12 H 1.073943 0.000000 13 H 1.072580 1.812762 0.000000 14 C 2.416928 3.385029 2.704201 0.000000 15 H 2.705069 3.762422 2.550524 1.072935 0.000000 16 H 3.381826 4.259190 3.759940 1.074110 1.811256 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 -1.445580 -0.001625 -0.308814 2 1 0 -1.804737 -0.000083 -1.323108 3 6 0 -1.079347 1.209684 0.252968 4 1 0 -1.367391 2.129988 -0.220018 5 1 0 -0.910876 1.275436 1.310596 6 6 0 -1.091442 -1.206993 0.253125 7 1 0 -0.904266 -1.273857 1.307096 8 1 0 -1.369132 -2.129078 -0.222260 9 6 0 1.445511 -0.002574 0.308746 10 1 0 1.804800 -0.001342 1.323000 11 6 0 1.090584 -1.207781 -0.253127 12 1 0 1.367765 -2.130033 0.222243 13 1 0 0.902863 -1.274855 -1.307019 14 6 0 1.080307 1.209126 -0.252951 15 1 0 0.911831 1.275652 -1.310486 16 1 0 1.368950 2.129157 0.220272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568783 3.6065497 2.3068772 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 227.0680693898 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: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000035 0.000468 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) = -231.613932072 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.000002807 -0.000015984 0.000042624 2 1 -0.000007535 -0.000003742 0.000001409 3 6 -0.015086925 -0.000967695 -0.004039315 4 1 0.000011385 0.000018017 -0.000001061 5 1 -0.000007334 0.000030364 0.000019449 6 6 -0.009341925 -0.000600865 -0.002483599 7 1 -0.000012919 -0.000016053 -0.000009023 8 1 0.000010036 -0.000008441 0.000001665 9 6 -0.000062700 -0.000034375 0.000003829 10 1 0.000008376 0.000002300 0.000004646 11 6 0.009373773 0.000624420 0.002508959 12 1 -0.000000168 0.000001147 -0.000015608 13 1 -0.000012552 0.000022576 -0.000024714 14 6 0.015142194 0.000987696 0.003993233 15 1 -0.000011285 -0.000028667 0.000009547 16 1 -0.000005229 -0.000010698 -0.000012040 ------------------------------------------------------------------- Cartesian Forces: Max 0.015142194 RMS 0.003762317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006859391 RMS 0.001229285 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 5 6 7 8 9 10 DE= -4.01D-07 DEPred=-5.21D-07 R= 7.71D-01 Trust test= 7.71D-01 RLast= 6.19D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00519 0.00882 0.01181 0.01371 0.01567 Eigenvalues --- 0.01707 0.01728 0.01917 0.02048 0.02410 Eigenvalues --- 0.02522 0.02791 0.03036 0.03159 0.04891 Eigenvalues --- 0.06533 0.07193 0.07360 0.08373 0.08443 Eigenvalues --- 0.09262 0.10136 0.14394 0.14748 0.14885 Eigenvalues --- 0.17349 0.28935 0.30549 0.32173 0.34284 Eigenvalues --- 0.37128 0.38622 0.39074 0.39859 0.40267 Eigenvalues --- 0.40325 0.40419 0.45046 0.48586 0.57856 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.04812414D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79028 0.20543 0.01177 -0.00270 -0.00478 Iteration 1 RMS(Cart)= 0.00020536 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00000 0.00000 2.03336 R2 2.61643 0.00017 0.00008 0.00004 0.00011 2.61655 R3 2.60076 -0.00008 0.00001 0.00000 0.00001 2.60077 R4 2.02971 0.00060 0.00005 0.00000 0.00005 2.02976 R5 2.02764 0.00026 -0.00001 -0.00003 -0.00004 2.02760 R6 4.19164 -0.00686 0.00000 0.00000 0.00000 4.19164 R7 4.78572 -0.00268 0.00006 0.00027 0.00034 4.78606 R8 5.04025 -0.00175 0.00025 0.00065 0.00091 5.04115 R9 4.78585 -0.00316 -0.00001 0.00005 0.00005 4.78590 R10 2.02682 0.00011 -0.00002 0.00000 -0.00001 2.02681 R11 2.02945 0.00001 0.00001 0.00002 0.00003 2.02947 R12 4.23296 -0.00530 0.00000 0.00000 0.00000 4.23296 R13 4.78661 -0.00217 -0.00034 0.00067 0.00034 4.78694 R14 4.78742 -0.00231 0.00007 -0.00068 -0.00061 4.78682 R15 2.03337 0.00000 0.00000 -0.00001 -0.00001 2.03336 R16 2.60083 -0.00015 -0.00004 -0.00007 -0.00011 2.60071 R17 2.61650 0.00010 0.00002 -0.00001 0.00001 2.61651 R18 2.02946 0.00001 0.00001 0.00000 0.00001 2.02947 R19 2.02688 0.00010 -0.00001 -0.00004 -0.00005 2.02683 R20 2.02755 0.00032 0.00002 -0.00003 0.00000 2.02755 R21 2.02977 0.00000 0.00001 -0.00002 -0.00001 2.02976 A1 2.05954 -0.00017 -0.00003 -0.00004 -0.00008 2.05946 A2 2.06240 -0.00005 0.00000 -0.00007 -0.00007 2.06233 A3 2.13235 0.00027 0.00002 0.00012 0.00014 2.13249 A4 2.09440 -0.00026 0.00006 -0.00014 -0.00008 2.09432 A5 2.08873 -0.00029 0.00008 0.00019 0.00027 2.08900 A6 1.55107 -0.00055 -0.00026 -0.00001 -0.00027 1.55080 A7 2.00828 -0.00021 -0.00006 -0.00016 -0.00022 2.00807 A8 2.07542 0.00193 0.00001 -0.00001 0.00000 2.07542 A9 1.06249 -0.00196 0.00000 -0.00003 -0.00002 1.06247 A10 2.09525 -0.00033 0.00006 0.00017 0.00023 2.09548 A11 2.09984 0.00013 -0.00001 -0.00004 -0.00005 2.09979 A12 1.54536 -0.00058 0.00001 0.00002 0.00003 1.54539 A13 2.01151 -0.00005 -0.00002 -0.00009 -0.00011 2.01140 A14 2.05578 0.00157 0.00007 -0.00046 -0.00039 2.05539 A15 1.47860 -0.00032 -0.00017 0.00033 0.00016 1.47876 A16 1.08218 -0.00159 -0.00003 0.00030 0.00027 1.08245 A17 2.06228 -0.00007 0.00006 0.00001 0.00008 2.06235 A18 2.05948 -0.00009 0.00003 0.00000 0.00003 2.05951 A19 2.13259 0.00021 -0.00013 -0.00004 -0.00017 2.13242 A20 1.54527 -0.00073 0.00025 0.00000 0.00025 1.54552 A21 1.47889 -0.00038 -0.00007 -0.00008 -0.00015 1.47874 A22 2.05521 0.00167 -0.00021 0.00046 0.00025 2.05546 A23 2.09987 0.00011 0.00002 -0.00005 -0.00003 2.09984 A24 2.09559 -0.00027 -0.00003 -0.00023 -0.00026 2.09533 A25 2.01130 -0.00004 0.00002 0.00013 0.00014 2.01144 A26 1.08255 -0.00165 0.00015 -0.00030 -0.00015 1.08239 A27 1.55063 -0.00048 0.00010 0.00005 0.00015 1.55078 A28 2.07537 0.00223 0.00004 0.00014 0.00019 2.07556 A29 1.48756 -0.00069 0.00009 -0.00008 0.00000 1.48756 A30 2.08924 -0.00051 -0.00016 -0.00012 -0.00028 2.08897 A31 2.09438 0.00006 0.00001 -0.00007 -0.00006 2.09432 A32 2.00792 -0.00001 0.00005 0.00013 0.00018 2.00810 A33 1.06254 -0.00218 -0.00003 -0.00013 -0.00015 1.06239 A34 1.31922 -0.00181 -0.00012 -0.00013 -0.00025 1.31897 D1 0.25133 0.00077 0.00006 0.00004 0.00010 0.25143 D2 2.92398 -0.00109 0.00024 -0.00026 -0.00002 2.92396 D3 -1.21163 0.00076 0.00011 -0.00021 -0.00010 -1.21173 D4 3.13208 0.00102 0.00003 0.00006 0.00008 3.13216 D5 -0.47845 -0.00084 0.00021 -0.00025 -0.00004 -0.47849 D6 1.66912 0.00101 0.00008 -0.00019 -0.00012 1.66900 D7 -2.94432 0.00084 0.00000 -0.00020 -0.00020 -2.94452 D8 -0.23246 0.00017 0.00009 -0.00012 -0.00003 -0.23249 D9 1.21648 -0.00056 -0.00011 0.00028 0.00017 1.21665 D10 0.45852 0.00061 0.00004 -0.00022 -0.00018 0.45834 D11 -3.11280 -0.00007 0.00012 -0.00014 -0.00001 -3.11282 D12 -1.66386 -0.00079 -0.00007 0.00026 0.00019 -1.66367 D13 1.80416 0.00051 -0.00016 0.00007 -0.00009 1.80407 D14 -1.78423 -0.00128 0.00004 -0.00022 -0.00018 -1.78441 D15 -0.05959 0.00001 0.00013 -0.00006 0.00007 -0.05952 D16 -2.01788 -0.00009 -0.00023 -0.00008 -0.00030 -2.01818 D17 0.14104 -0.00013 -0.00030 0.00015 -0.00015 0.14088 D18 -2.01819 0.00005 -0.00019 0.00022 0.00003 -2.01816 D19 0.14103 -0.00011 -0.00030 0.00016 -0.00014 0.14089 D20 2.16654 -0.00012 -0.00018 0.00028 0.00011 2.16665 D21 -1.78620 -0.00016 -0.00002 0.00017 0.00014 -1.78605 D22 1.76437 0.00044 -0.00010 0.00008 -0.00003 1.76434 D23 0.05969 0.00001 0.00008 -0.00003 0.00005 0.05975 D24 2.01516 -0.00018 -0.00009 0.00011 0.00002 2.01518 D25 -0.14135 0.00006 -0.00019 0.00004 -0.00015 -0.14149 D26 -2.16277 0.00005 -0.00009 0.00004 -0.00005 -2.16282 D27 2.01536 -0.00018 -0.00011 -0.00015 -0.00026 2.01509 D28 -2.16256 0.00005 -0.00012 -0.00020 -0.00031 -2.16287 D29 -0.14131 0.00005 -0.00017 -0.00002 -0.00019 -0.14150 D30 1.21680 -0.00075 0.00012 -0.00040 -0.00027 1.21653 D31 -0.23242 0.00014 0.00006 -0.00031 -0.00025 -0.23267 D32 -2.94463 0.00068 0.00003 0.00008 0.00011 -2.94452 D33 -1.66380 -0.00098 0.00027 -0.00024 0.00003 -1.66377 D34 -3.11303 -0.00009 0.00021 -0.00015 0.00006 -3.11297 D35 0.45795 0.00045 0.00018 0.00024 0.00042 0.45837 D36 -1.21201 0.00111 -0.00001 0.00035 0.00035 -1.21166 D37 2.92377 -0.00107 -0.00007 0.00019 0.00012 2.92389 D38 0.25091 0.00003 0.00015 0.00030 0.00044 0.25136 D39 1.66900 0.00134 -0.00015 0.00020 0.00005 1.66905 D40 -0.47841 -0.00084 -0.00021 0.00003 -0.00018 -0.47859 D41 3.13191 0.00027 0.00001 0.00014 0.00015 3.13206 D42 0.05966 0.00001 0.00007 0.00002 0.00009 0.05975 D43 -1.78592 -0.00006 -0.00009 -0.00016 -0.00025 -1.78617 D44 1.76427 0.00042 -0.00012 0.00025 0.00012 1.76439 D45 -0.05959 0.00000 0.00013 -0.00006 0.00006 -0.05953 D46 0.29040 0.00038 0.00021 -0.00012 0.00009 0.29049 D47 1.80392 0.00066 0.00017 0.00003 0.00020 1.80412 D48 2.15391 0.00104 0.00026 -0.00002 0.00023 2.15414 D49 -1.78421 -0.00037 -0.00004 -0.00012 -0.00016 -1.78437 D50 -1.43422 0.00001 0.00004 -0.00017 -0.00013 -1.43435 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-6.208198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3846 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.3763 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0741 -DE/DX = 0.0006 ! ! R5 R(3,5) 1.073 -DE/DX = 0.0003 ! ! R6 R(3,14) 2.2181 -DE/DX = -0.0069 ! ! R7 R(3,15) 2.5325 -DE/DX = -0.0027 ! ! R8 R(4,15) 2.6672 -DE/DX = -0.0017 ! ! R9 R(5,14) 2.5326 -DE/DX = -0.0032 ! ! R10 R(6,7) 1.0725 -DE/DX = 0.0001 ! ! R11 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R12 R(6,11) 2.24 -DE/DX = -0.0053 ! ! R13 R(6,13) 2.533 -DE/DX = -0.0022 ! ! R14 R(7,11) 2.5334 -DE/DX = -0.0023 ! ! R15 R(9,10) 1.076 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3763 -DE/DX = -0.0002 ! ! R17 R(9,14) 1.3846 -DE/DX = 0.0001 ! ! R18 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0726 -DE/DX = 0.0001 ! ! R20 R(14,15) 1.0729 -DE/DX = 0.0003 ! ! R21 R(14,16) 1.0741 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0028 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 118.1665 -DE/DX = 0.0 ! ! A3 A(3,1,6) 122.1746 -DE/DX = 0.0003 ! ! A4 A(1,3,4) 120.0002 -DE/DX = -0.0003 ! ! A5 A(1,3,5) 119.6756 -DE/DX = -0.0003 ! ! A6 A(1,3,15) 88.8695 -DE/DX = -0.0005 ! ! A7 A(4,3,5) 115.0662 -DE/DX = -0.0002 ! ! A8 A(5,3,15) 118.9128 -DE/DX = 0.0019 ! ! A9 A(3,5,14) 60.876 -DE/DX = -0.002 ! ! A10 A(1,6,7) 120.0491 -DE/DX = -0.0003 ! ! A11 A(1,6,8) 120.3121 -DE/DX = 0.0001 ! ! A12 A(1,6,13) 88.5428 -DE/DX = -0.0006 ! ! A13 A(7,6,8) 115.2511 -DE/DX = 0.0 ! ! A14 A(7,6,13) 117.7876 -DE/DX = 0.0016 ! ! A15 A(8,6,13) 84.7175 -DE/DX = -0.0003 ! ! A16 A(6,7,11) 62.0044 -DE/DX = -0.0016 ! ! A17 A(10,9,11) 118.1597 -DE/DX = -0.0001 ! ! A18 A(10,9,14) 117.9995 -DE/DX = -0.0001 ! ! A19 A(11,9,14) 122.1883 -DE/DX = 0.0002 ! ! A20 A(7,11,9) 88.5376 -DE/DX = -0.0007 ! ! A21 A(7,11,12) 84.7344 -DE/DX = -0.0004 ! ! A22 A(7,11,13) 117.7548 -DE/DX = 0.0017 ! ! A23 A(9,11,12) 120.3136 -DE/DX = 0.0001 ! ! A24 A(9,11,13) 120.0683 -DE/DX = -0.0003 ! ! A25 A(12,11,13) 115.2391 -DE/DX = 0.0 ! ! A26 A(6,13,11) 62.0253 -DE/DX = -0.0016 ! ! A27 A(5,14,9) 88.8447 -DE/DX = -0.0005 ! ! A28 A(5,14,15) 118.91 -DE/DX = 0.0022 ! ! A29 A(5,14,16) 85.2307 -DE/DX = -0.0007 ! ! A30 A(9,14,15) 119.7049 -DE/DX = -0.0005 ! ! A31 A(9,14,16) 119.999 -DE/DX = 0.0001 ! ! A32 A(15,14,16) 115.0454 -DE/DX = 0.0 ! ! A33 A(3,15,14) 60.8793 -DE/DX = -0.0022 ! ! A34 A(4,15,14) 75.5855 -DE/DX = -0.0018 ! ! D1 D(2,1,3,4) 14.4002 -DE/DX = 0.0008 ! ! D2 D(2,1,3,5) 167.5319 -DE/DX = -0.0011 ! ! D3 D(2,1,3,15) -69.4211 -DE/DX = 0.0008 ! ! D4 D(6,1,3,4) 179.455 -DE/DX = 0.001 ! ! D5 D(6,1,3,5) -27.4133 -DE/DX = -0.0008 ! ! D6 D(6,1,3,15) 95.6336 -DE/DX = 0.001 ! ! D7 D(2,1,6,7) -168.6972 -DE/DX = 0.0008 ! ! D8 D(2,1,6,8) -13.3191 -DE/DX = 0.0002 ! ! D9 D(2,1,6,13) 69.6992 -DE/DX = -0.0006 ! ! D10 D(3,1,6,7) 26.2714 -DE/DX = 0.0006 ! ! D11 D(3,1,6,8) -178.3505 -DE/DX = -0.0001 ! ! D12 D(3,1,6,13) -95.3322 -DE/DX = -0.0008 ! ! D13 D(1,3,5,14) 103.371 -DE/DX = 0.0005 ! ! D14 D(4,3,5,14) -102.229 -DE/DX = -0.0013 ! ! D15 D(15,3,5,14) -3.4143 -DE/DX = 0.0 ! ! D16 D(1,3,15,14) -115.6159 -DE/DX = -0.0001 ! ! D17 D(5,3,15,14) 8.0808 -DE/DX = -0.0001 ! ! D18 D(3,5,14,9) -115.6339 -DE/DX = 0.0 ! ! D19 D(3,5,14,15) 8.0806 -DE/DX = -0.0001 ! ! D20 D(3,5,14,16) 124.1338 -DE/DX = -0.0001 ! ! D21 D(1,6,7,11) -102.3417 -DE/DX = -0.0002 ! ! D22 D(8,6,7,11) 101.0909 -DE/DX = 0.0004 ! ! D23 D(13,6,7,11) 3.42 -DE/DX = 0.0 ! ! D24 D(1,6,13,11) 115.4602 -DE/DX = -0.0002 ! ! D25 D(7,6,13,11) -8.0985 -DE/DX = 0.0001 ! ! D26 D(8,6,13,11) -123.9173 -DE/DX = 0.0 ! ! D27 D(6,7,11,9) 115.4713 -DE/DX = -0.0002 ! ! D28 D(6,7,11,12) -123.9055 -DE/DX = 0.0 ! ! D29 D(6,7,11,13) -8.0963 -DE/DX = 0.0001 ! ! D30 D(10,9,11,7) 69.7178 -DE/DX = -0.0007 ! ! D31 D(10,9,11,12) -13.3169 -DE/DX = 0.0001 ! ! D32 D(10,9,11,13) -168.7151 -DE/DX = 0.0007 ! ! D33 D(14,9,11,7) -95.3286 -DE/DX = -0.001 ! ! D34 D(14,9,11,12) -178.3634 -DE/DX = -0.0001 ! ! D35 D(14,9,11,13) 26.2384 -DE/DX = 0.0005 ! ! D36 D(10,9,14,5) -69.4428 -DE/DX = 0.0011 ! ! D37 D(10,9,14,15) 167.52 -DE/DX = -0.0011 ! ! D38 D(10,9,14,16) 14.3762 -DE/DX = 0.0 ! ! D39 D(11,9,14,5) 95.6264 -DE/DX = 0.0013 ! ! D40 D(11,9,14,15) -27.4108 -DE/DX = -0.0008 ! ! D41 D(11,9,14,16) 179.4454 -DE/DX = 0.0003 ! ! D42 D(7,11,13,6) 3.4182 -DE/DX = 0.0 ! ! D43 D(9,11,13,6) -102.3254 -DE/DX = -0.0001 ! ! D44 D(12,11,13,6) 101.0853 -DE/DX = 0.0004 ! ! D45 D(5,14,15,3) -3.4142 -DE/DX = 0.0 ! ! D46 D(5,14,15,4) 16.6388 -DE/DX = 0.0004 ! ! D47 D(9,14,15,3) 103.3568 -DE/DX = 0.0007 ! ! D48 D(9,14,15,4) 123.4097 -DE/DX = 0.001 ! ! D49 D(16,14,15,3) -102.2275 -DE/DX = -0.0004 ! ! D50 D(16,14,15,4) -82.1746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372709 -0.192354 0.543890 2 1 0 0.213977 -0.187955 1.608113 3 6 0 0.239338 1.005116 -0.138220 4 1 0 0.215570 1.932132 0.403742 5 1 0 0.582337 1.079980 -1.152138 6 6 0 0.397259 -1.406187 -0.104269 7 1 0 0.730136 -1.464860 -1.122164 8 1 0 0.475453 -2.318670 0.456626 9 6 0 -1.886024 -0.353532 -1.356620 10 1 0 -1.727596 -0.355170 -2.420903 11 6 0 -1.763032 -1.545584 -0.679802 12 1 0 -1.728454 -2.473856 -1.218755 13 1 0 -2.087234 -1.620556 0.339854 14 6 0 -1.901094 0.867281 -0.703564 15 1 0 -2.252101 0.924444 0.308719 16 1 0 -1.989828 1.777026 -1.267658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.384556 2.115122 0.000000 4 H 2.134894 2.438294 1.074079 0.000000 5 H 2.130560 3.059793 1.072978 1.811476 0.000000 6 C 1.376264 2.109486 2.416707 3.381635 2.704312 7 H 2.126679 3.057993 2.703667 3.759351 2.549305 8 H 2.130585 2.436030 3.384841 4.259067 3.761697 9 C 2.956314 3.636903 2.801354 3.569290 2.861743 10 H 3.637003 4.475560 3.306033 4.121440 3.000868 11 C 2.808922 3.314555 3.287684 4.145291 3.552103 12 H 3.567500 4.121840 4.140412 5.081776 4.239568 13 H 2.851791 2.992724 3.540571 4.234215 4.079895 14 C 2.801632 3.306190 2.218120 2.615396 2.532565 15 H 2.862197 3.001233 2.532495 2.667183 3.192543 16 H 3.569558 4.121646 2.615465 2.771537 2.667442 6 7 8 9 10 6 C 0.000000 7 H 1.072549 0.000000 8 H 1.073938 1.812852 0.000000 9 C 2.808888 2.852072 3.567381 0.000000 10 H 3.314580 2.993089 4.121763 1.076011 0.000000 11 C 2.239984 2.533395 2.626775 1.376299 2.109449 12 H 2.626910 2.659336 2.772758 2.130636 2.435978 13 H 2.532964 3.177942 2.658639 2.126937 3.058157 14 C 3.287892 3.540831 4.140567 1.384592 2.115123 15 H 3.552676 4.080434 4.240191 2.130866 3.059960 16 H 4.145420 4.234289 5.081879 2.134939 2.438237 11 12 13 14 15 11 C 0.000000 12 H 1.073943 0.000000 13 H 1.072580 1.812762 0.000000 14 C 2.416928 3.385029 2.704201 0.000000 15 H 2.705069 3.762422 2.550524 1.072935 0.000000 16 H 3.381826 4.259190 3.759940 1.074110 1.811256 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 -1.445580 -0.001625 -0.308814 2 1 0 -1.804737 -0.000083 -1.323108 3 6 0 -1.079347 1.209684 0.252968 4 1 0 -1.367391 2.129988 -0.220018 5 1 0 -0.910876 1.275436 1.310596 6 6 0 -1.091442 -1.206993 0.253125 7 1 0 -0.904266 -1.273857 1.307096 8 1 0 -1.369132 -2.129078 -0.222260 9 6 0 1.445511 -0.002574 0.308746 10 1 0 1.804800 -0.001342 1.323000 11 6 0 1.090584 -1.207781 -0.253127 12 1 0 1.367765 -2.130033 0.222243 13 1 0 0.902863 -1.274855 -1.307019 14 6 0 1.080307 1.209126 -0.252951 15 1 0 0.911831 1.275652 -1.310486 16 1 0 1.368950 2.129157 0.220272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568783 3.6065497 2.3068772 ********************************************************************** 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 -- -11.17112 -11.17035 -11.16930 -11.16860 -11.15339 Alpha occ. eigenvalues -- -11.15336 -1.08810 -1.04047 -0.93810 -0.88052 Alpha occ. eigenvalues -- -0.75733 -0.74718 -0.65294 -0.63773 -0.60293 Alpha occ. eigenvalues -- -0.57979 -0.52973 -0.51375 -0.50367 -0.49523 Alpha occ. eigenvalues -- -0.47902 -0.30597 -0.29555 Alpha virt. eigenvalues -- 0.15133 0.17245 0.28202 0.28797 0.31378 Alpha virt. eigenvalues -- 0.31692 0.32697 0.32965 0.37669 0.38205 Alpha virt. eigenvalues -- 0.38732 0.38779 0.41723 0.53994 0.54054 Alpha virt. eigenvalues -- 0.58364 0.58798 0.87352 0.88052 0.88540 Alpha virt. eigenvalues -- 0.93160 0.98346 0.99959 1.05872 1.07080 Alpha virt. eigenvalues -- 1.07214 1.08145 1.11288 1.13410 1.17890 Alpha virt. eigenvalues -- 1.23915 1.30107 1.30440 1.31631 1.33987 Alpha virt. eigenvalues -- 1.34795 1.38070 1.40346 1.40925 1.43281 Alpha virt. eigenvalues -- 1.46201 1.51410 1.60668 1.64313 1.66041 Alpha virt. eigenvalues -- 1.75624 1.85216 1.96789 2.22339 2.25763 Alpha virt. eigenvalues -- 2.64385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269022 0.405614 0.434444 -0.046116 -0.051811 0.448312 2 H 0.405614 0.463533 -0.040520 -0.002102 0.002178 -0.040865 3 C 0.434444 -0.040520 5.295757 0.389635 0.396585 -0.105056 4 H -0.046116 -0.002102 0.389635 0.471355 -0.023590 0.003034 5 H -0.051811 0.002178 0.396585 -0.023590 0.469951 0.000644 6 C 0.448312 -0.040865 -0.105056 0.003034 0.000644 5.295728 7 H -0.051968 0.002190 0.000537 -0.000013 0.001810 0.397633 8 H -0.046522 -0.002108 0.003003 -0.000057 -0.000013 0.390304 9 C -0.036414 0.000026 -0.034424 0.000465 -0.003313 -0.033046 10 H 0.000026 0.000003 0.000151 -0.000007 0.000244 0.000096 11 C -0.033053 0.000096 -0.016432 0.000117 0.000302 0.086761 12 H 0.000439 -0.000006 0.000110 0.000000 -0.000004 -0.005553 13 H -0.003479 0.000251 0.000296 -0.000005 0.000003 -0.010407 14 C -0.034397 0.000150 0.105805 -0.006522 -0.011011 -0.016427 15 H -0.003309 0.000244 -0.011008 -0.000199 0.000474 0.000301 16 H 0.000466 -0.000007 -0.006512 -0.000017 -0.000199 0.000117 7 8 9 10 11 12 1 C -0.051968 -0.046522 -0.036414 0.000026 -0.033053 0.000439 2 H 0.002190 -0.002108 0.000026 0.000003 0.000096 -0.000006 3 C 0.000537 0.003003 -0.034424 0.000151 -0.016432 0.000110 4 H -0.000013 -0.000057 0.000465 -0.000007 0.000117 0.000000 5 H 0.001810 -0.000013 -0.003313 0.000244 0.000302 -0.000004 6 C 0.397633 0.390304 -0.033046 0.000096 0.086761 -0.005553 7 H 0.468254 -0.023481 -0.003478 0.000251 -0.010393 -0.000215 8 H -0.023481 0.470171 0.000439 -0.000006 -0.005561 -0.000038 9 C -0.003478 0.000439 5.268873 0.405619 0.448331 -0.046519 10 H 0.000251 -0.000006 0.405619 0.463516 -0.040874 -0.002108 11 C -0.010393 -0.005561 0.448331 -0.040874 5.295683 0.390298 12 H -0.000215 -0.000038 -0.046519 -0.002108 0.390298 0.470186 13 H 0.000468 -0.000216 -0.051927 0.002189 0.397621 -0.023495 14 C 0.000295 0.000110 0.434483 -0.040521 -0.104985 0.003000 15 H 0.000003 -0.000004 -0.051750 0.002176 0.000644 -0.000013 16 H -0.000005 0.000000 -0.046118 -0.002103 0.003032 -0.000057 13 14 15 16 1 C -0.003479 -0.034397 -0.003309 0.000466 2 H 0.000251 0.000150 0.000244 -0.000007 3 C 0.000296 0.105805 -0.011008 -0.006512 4 H -0.000005 -0.006522 -0.000199 -0.000017 5 H 0.000003 -0.011011 0.000474 -0.000199 6 C -0.010407 -0.016427 0.000301 0.000117 7 H 0.000468 0.000295 0.000003 -0.000005 8 H -0.000216 0.000110 -0.000004 0.000000 9 C -0.051927 0.434483 -0.051750 -0.046118 10 H 0.002189 -0.040521 0.002176 -0.002103 11 C 0.397621 -0.104985 0.000644 0.003032 12 H -0.023495 0.003000 -0.000013 -0.000057 13 H 0.468243 0.000541 0.001805 -0.000013 14 C 0.000541 5.295676 0.396571 0.389621 15 H 0.001805 0.396571 0.469908 -0.023618 16 H -0.000013 0.389621 -0.023618 0.471405 Mulliken charges: 1 1 C -0.251255 2 H 0.211322 3 C -0.412370 4 H 0.214022 5 H 0.217751 6 C -0.411576 7 H 0.218114 8 H 0.213980 9 C -0.251247 10 H 0.211347 11 C -0.411588 12 H 0.213976 13 H 0.218126 14 C -0.412387 15 H 0.217776 16 H 0.214007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039933 3 C 0.019404 6 C 0.020519 9 C -0.039900 11 C 0.020515 14 C 0.019396 Electronic spatial extent (au): = 598.9994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0010 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9068 YY= -35.6216 ZZ= -36.5712 XY= 0.0032 XZ= 1.8911 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2070 YY= 3.0783 ZZ= 2.1287 XY= 0.0032 XZ= 1.8911 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.1826 ZZZ= 0.0004 XYY= 0.0004 XXY= 0.1958 XXZ= 0.0022 XZZ= -0.0013 YZZ= -0.0138 YYZ= -0.0035 XYZ= -0.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.4338 YYYY= -307.7640 ZZZZ= -87.1695 XXXY= 0.0224 XXXZ= 13.6528 YYYX= 0.0058 YYYZ= -0.0057 ZZZX= 2.5869 ZZZY= -0.0028 XXYY= -117.2705 XXZZ= -79.6707 YYZZ= -68.7588 XXYZ= -0.0039 YYXZ= 4.1497 ZZXY= 0.0029 N-N= 2.270680693898D+02 E-N=-9.923965695599D+02 KE= 2.311008056598D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|SB4510|26-Nov-20 13|0||# opt=(calcfc,modredundant) hf/3-21g geom=connectivity||Chair TS optimization - frozen coordinate||0,1|C,0.3727089063,-0.192353812,0.5 438898948|H,0.213976846,-0.187954755,1.6081131403|C,0.2393376592,1.005 1164657,-0.1382198791|H,0.2155699642,1.9321316304,0.4037421945|H,0.582 3366279,1.0799796115,-1.1521378581|C,0.3972594386,-1.4061865433,-0.104 2686833|H,0.7301363773,-1.4648603217,-1.1221640523|H,0.475452752,-2.31 86700871,0.4566260524|C,-1.8860240698,-0.3535316093,-1.3566203882|H,-1 .727596135,-0.3551701667,-2.4209031784|C,-1.7630318787,-1.5455835988,- 0.679802012|H,-1.7284542742,-2.473855687,-1.2187545441|H,-2.0872340487 ,-1.620555873,0.3398544296|C,-1.9010935299,0.8672812825,-0.7035635032| H,-2.2521012539,0.924443961,0.3087188955|H,-1.9898278613,1.7770260928, -1.2676583683||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6139321|RMSD =2.886e-009|RMSF=3.762e-003|Dipole=0.0000609,-0.0003733,0.0000023|Quad rupole=-3.8121857,2.2633976,1.5487881,-0.392024,-1.4665529,-0.0986297| PG=C01 [X(C6H10)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:48:35 2013.